colabfit/3BPA_test_dih_beta120 · Datasets at Hugging Face

PO_4519743140805169263062989

4519743140805169263062989908711227420703344697567834608279336789622344501075678163643938286873502474218701068874136520573296776831028658274734345737041332

2025-04-16T16:10:20

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.142836

[ [ 0.00061307, 0.00182564, 0.00075972 ], [ -1.15670698, -0.1307053, -0.97689464 ], [ -0.00034595, 0.00071281, 0.00219649 ], [ -0.00270196, -0.00043923, -0.00362585 ], [ -0.0258316, 0.03323827, 0.19977995 ], [ 1.98637952, 1.88235867, 1.32102715 ], [ -0.02534031, 0.05868703, -0.10871043 ], [ -0.00235799, 0.00172434, -0.00120509 ], [ 0.1150469, 0.02816167, -0.0170548 ], [ 0.00019202, -0.00372144, -0.00167247 ], [ -0.00362085, 0.00165771, -0.00246427 ], [ -0.00711337, 0.0027405, -0.00266987 ], [ -0.00235817, -0.0004754, 0.00250155 ], [ -1.43909167, -1.23336874, -0.17683291 ], [ 0.85093131, -0.60330088, -0.28750203 ], [ 0.00069948, 0.00049878, -0.00203545 ], [ 0.00169236, 0.00055446, -0.00172482 ], [ -0.00128369, 0.00211837, 0.00086551 ], [ -0.27554393, -0.05304869, 0.04595493 ], [ -0.00232585, 0.00174456, 0.00215372 ], [ 0.00027108, 0.00109108, 0.00133177 ], [ -0.00372728, 0.00176186, 0.00131788 ], [ -0.00103725, 0.00479005, 0.00158367 ], [ -0.00102189, -0.00009545, 0.00126643 ], [ -0.00148091, 0.00080269, 0.00303953 ], [ -0.00162462, 0.00114823, 0.00003805 ], [ -0.00231149, -0.00046157, -0.00142374 ] ]

[]

null

3.038765

0.308988

null

CO_7548772019003444536569998

7548772019003444536569998665320357582222393241955683222121427263951252774976488864400915136312408437661848964854557551180054769591135620097985712934822109

758007648603657564391285994383105636645023537132664740519223133050767683814291062499152795254509983468603063396337182972232699313450734736545485303758922

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.98306927, 0.33922201, 1.6260697 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.11983375, 0.76910862, 2.32287509 ], [ 0.40196008, -0.51916706, 1.95535602 ], [ 1.34603559, 2.17253912, 0.10199544 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.953658, 2.86108294, -1.01961067 ], [ 2.41738932, 2.58717404, 0.77160522 ], [ -0.01749223, 2.74732931, -1.27577533 ], [ 1.32468222, 3.79753376, -1.08466024 ], [ 2.79046938, 1.88410306, 1.84958326 ], [ 3.68030027, 2.24855932, 2.36078592 ], [ 2.46281363, 0.24926354, 3.21150343 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32465739, -1.16502876, -0.43285424 ], [ -0.54570778, -0.57743313, -1.86662396 ], [ -3.08223257, -0.61481322, -0.495803 ], [ -1.76132945, -2.30315036, 0.60671378 ], [ -4.23624908, -1.17069022, 0.04471137 ], [ -3.14197386, 0.26532351, -1.13218882 ], [ -4.15679998, -2.29478055, 0.86726386 ], [ -5.20465642, -0.72914081, -0.17726718 ], [ -2.91832438, -2.86129454, 1.14972797 ], [ -5.06234122, -2.72653189, 1.28593938 ], [ -2.85179167, -3.73687235, 1.79101488 ], [ -0.79110638, -2.74828061, 0.8223012 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_939" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7508/MD_9253297777443254669597508.json

null

{"dihedrals": [127.0, 120.0, 239.0], "hash": "9253297777443254669597508160251307139791761153692984186739086123097356972584728948137663521262653958817967212308617311839362651554800586562502999079589361", "id": "MD_9253297777443254669597508"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4503181651204764343004082

4503181651204764343004082861296442074330483570362267281327503246132027235771459433079467565870477977015046979941272688984977383659640769471319523973590340

2025-04-16T20:04:47

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.155787

[ [ 0.00026031, 0.00206119, 0.00166498 ], [ -1.15843438, -0.16382098, -0.69887113 ], [ -0.00184302, -0.0003231, 0.00266836 ], [ -0.00212392, -0.00107181, -0.00337859 ], [ -0.02859533, 0.07233337, 0.10741448 ], [ 2.46215112, 1.64679672, 1.11501213 ], [ -0.09363678, 0.01617522, -0.12488999 ], [ -0.00220982, 0.00120682, -0.00141337 ], [ 0.1028027, 0.08479662, -0.05248357 ], [ -0.00017812, -0.00247347, -0.00087399 ], [ -0.00253321, 0.00191517, -0.00118066 ], [ -0.00652468, 0.00129238, -0.00161434 ], [ -0.00369044, -0.00039158, 0.00393033 ], [ -1.5858266, -0.82182236, 0.00340854 ], [ 0.42238017, -0.6090676, -0.29209346 ], [ -0.00021423, 0.00002653, -0.00097224 ], [ 0.00351809, -0.00043346, -0.00149479 ], [ -0.0013169, 0.00026519, 0.00151417 ], [ -0.09454972, -0.22857426, -0.06289695 ], [ -0.00123199, -0.00051769, 0.00122766 ], [ -0.00051903, -0.00096296, 0.00140775 ], [ -0.00297788, 0.00082681, 0.00178491 ], [ 0.00008779, 0.00168077, 0.00286983 ], [ -0.00046165, -0.00117223, -0.00029904 ], [ -0.00199702, -0.00044189, -0.00079502 ], [ -0.00148548, 0.00111136, -0.00075974 ], [ -0.00084998, 0.00058522, 0.00111372 ] ]

[]

null

3.165024

0.290897

null

CO_5412826639016989485213306

5412826639016989485213306250944623876596338397613582638659064504274260463625392154056952722315363377808521295620553836682813589358748840402578024291331671

6563136778641271224525449357180023324599430329205278345759227766746397124802763976786921547590908230963550633200980311211427710893041625163825087103453866

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.19874836, 0.18940912, 1.41135839 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.29769754, 0.65523456, 2.14525557 ], [ 0.81770953, -0.81712323, 1.56320519 ], [ 1.07762353, 2.36565273, 0.39539509 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.44972276, 3.22734315, -0.47021643 ], [ 2.11247075, 2.81033169, 1.09974498 ], [ -0.50490125, 2.98653463, -0.69912086 ], [ 0.63340144, 4.20378195, -0.29319339 ], [ 2.71289183, 1.95847263, 1.94138762 ], [ 3.56645931, 2.35914091, 2.48583303 ], [ 2.80252987, 0.01383802, 2.86023967 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33128091, -1.16604061, -0.45677642 ], [ -0.56611936, -0.5772303, -1.86608044 ], [ -2.70436344, -0.45814836, 0.60378941 ], [ -2.15683053, -2.49912449, -0.53385207 ], [ -3.86912923, -1.05112656, 1.08861878 ], [ -2.46617501, 0.56823713, 0.86051088 ], [ -4.18007426, -2.36757799, 0.76519514 ], [ -4.53690778, -0.47601339, 1.72549539 ], [ -3.31669082, -3.09481792, -0.05137958 ], [ -5.08883156, -2.82565238, 1.14729907 ], [ -3.54623828, -4.12560966, -0.3102477 ], [ -1.48547717, -3.07292972, -1.17262242 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1179" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6243/MD_6439730796155289293306243.json

null

{"dihedrals": [147.0, 120.0, 179.0], "hash": "6439730796155289293306243946463378702714085395309750587256731891206199821797543750715987762875973207200835288635601292442518040553780407891816332404580675", "id": "MD_6439730796155289293306243"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4503364469236965026607760

4503364469236965026607760058692248587637438024336322308482671930818338688175686676105949831566925300140796854080161733990834917602874159824833663225130555

2025-04-16T21:30:02

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.170069

[ [ 0.00037146, 0.00151193, 0.00111113 ], [ -1.25653591, -0.04585403, -0.86982775 ], [ 0.00126645, 0.0001273, 0.00006121 ], [ -0.0026676, -0.00044354, -0.00073541 ], [ -0.00897685, 0.01568694, 0.05005753 ], [ 2.0303969, 1.75953546, 1.25645653 ], [ -0.00087182, -0.01180821, 0.06801435 ], [ -0.00243992, -0.00093288, 0.00039845 ], [ -0.01515892, 0.06403159, 0.0182731 ], [ 0.00035217, -0.00013674, -0.00245477 ], [ -0.00390633, -0.0015239, 0.00016446 ], [ -0.00599972, -0.00265084, -0.00081948 ], [ 0.00084982, 0.00072877, -0.00229602 ], [ -1.26884876, -1.3262391, -0.33093223 ], [ 0.8126726, -0.40608385, -0.24118877 ], [ 0.00076693, 0.00052202, -0.00125091 ], [ 0.00215694, 0.00135992, -0.00130783 ], [ -0.00125003, 0.00133322, -0.00027066 ], [ -0.26735245, -0.05375219, 0.05758941 ], [ -0.00228118, 0.00077664, 0.00015806 ], [ 0.00003881, 0.00102973, 0.0004552 ], [ -0.00368486, 0.00073788, -0.00025379 ], [ -0.00134116, 0.00325215, -0.0006312 ], [ -0.00113657, -0.00020739, 0.00065792 ], [ -0.00192645, -0.00057289, 0.00048296 ], [ -0.00216263, 0.000215, -0.00094653 ], [ -0.00233091, -0.00064296, -0.00096497 ] ]

[]

null

2.966001

0.289599

null

CO_3617224044328835649326637

3617224044328835649326637217882090339795573285257517295547771777999521794480066499253820182877920769049453786691901061914973535774102151812947151063347141

917683372890041645516078871649878651857704788515012343264626543743416365338185839116857746003572568853012924653623372810745917765441495807751860008939760

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.9190278, 0.82487632, 0.15062384 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.92093739, 1.21710392, 1.04792617 ], [ 2.16328096, 0.3668114, -0.80491733 ], [ 0.30583272, 1.65483508, 1.73732703 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -1.00671208, 1.90505304, 2.05461266 ], [ 1.25750789, 2.02436277, 2.58986489 ], [ -1.68252569, 1.32632055, 1.57499025 ], [ -1.17489669, 2.06755096, 3.03646132 ], [ 2.53171212, 1.8064481, 2.23844392 ], [ 3.27825759, 2.12290983, 2.96543626 ], [ 3.97062555, 1.06718233, 0.81730811 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31802069, -1.16851133, -0.4200417 ], [ -0.53938764, -0.58898043, -1.86642066 ], [ -3.08723004, -0.66604972, -0.56837749 ], [ -1.75597065, -2.22271286, 0.70615464 ], [ -4.24213914, -1.19389025, -0.0006085 ], [ -3.14978471, 0.15138444, -1.28378092 ], [ -4.15718397, -2.23874771, 0.9197848 ], [ -5.21380616, -0.79312468, -0.27846531 ], [ -2.91391632, -2.75350851, 1.27342765 ], [ -5.06230325, -2.64965624, 1.35980201 ], [ -2.84415296, -3.56608606, 1.9924659 ], [ -0.78218709, -2.62028791, 0.98516965 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2240" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8480/MD_2728315786741316975108480.json

null

{"dihedrals": [231.0, 120.0, 245.0], "hash": "2728315786741316975108480414838687461349261638646515206505737165014971067161766254109786815078669022554947419954422717403565323241522103008895710490514316", "id": "MD_2728315786741316975108480"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4511400668823805236207188

4511400668823805236207188503562770350059876014856607941533031514257727156557677314401974886765257205076874832086485411982038173101247228332024744884639376

2025-04-16T21:13:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.183915

[ [ 0.00047261, 0.00186848, 0.00101581 ], [ -1.09193344, -0.12441379, -1.00105506 ], [ -0.00140776, 0.00062433, 0.00208562 ], [ -0.00287183, -0.00084782, -0.00200672 ], [ -0.03890936, 0.0419891, 0.20181543 ], [ 2.17035723, 1.73913555, 1.11777282 ], [ -0.01650697, 0.04273302, -0.08393336 ], [ -0.0023572, 0.00156643, -0.00114497 ], [ 0.11353643, 0.03066195, -0.03179331 ], [ -0.00019075, -0.00302822, -0.00109952 ], [ -0.00290004, 0.00208739, -0.00151617 ], [ -0.00653647, 0.00281953, -0.00198176 ], [ -0.00295017, 0.00019155, 0.00262593 ], [ -1.39614064, -0.92781291, 0.22230671 ], [ 0.40117702, -0.5914595, -0.37337382 ], [ 0.00112688, -0.00010888, -0.00222166 ], [ 0.001658, 0.00070851, -0.00127919 ], [ -0.00125262, 0.00049467, 0.00178168 ], [ -0.11834944, -0.21684746, -0.06047611 ], [ -0.0006728, -0.00157263, 0.00142707 ], [ -0.00030803, -0.00110362, 0.00128148 ], [ -0.00190514, 0.00123398, 0.00343311 ], [ 0.0008855, 0.00143163, 0.00383053 ], [ -0.00038013, -0.00148404, 0.00027762 ], [ -0.00137518, -0.00096487, 0.00089413 ], [ -0.00117025, 0.00137752, 0.00025873 ], [ -0.00109544, 0.00072009, 0.00107499 ] ]

[]

null

2.997409

0.285886

null

CO_4686452031740061509673748

4686452031740061509673748502713829812587833626431473744580073307480018158512066598356573710461579207598190055391733946033419635666066575209422123828269717

4524663411019315457012769877011635263019132547240365523850913818984976430810835701531055439290807917578338615914614052486858331965589555333890699819990842

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.97994083, 0.33722878, 1.62556828 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.11563077, 0.76687715, 2.32429084 ], [ 0.40075969, -0.52489815, 1.94958839 ], [ 1.34603559, 2.17253912, 0.10199544 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.953658, 2.86108294, -1.01961067 ], [ 2.41650709, 2.58616485, 0.77370159 ], [ -0.01749223, 2.74732931, -1.27577533 ], [ 1.32669558, 3.79648689, -1.08749268 ], [ 2.78707971, 1.88207214, 1.85195543 ], [ 3.67645176, 2.24563684, 2.36449931 ], [ 2.45836724, 0.24578662, 3.21222854 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32941789, -1.15949496, -0.43161675 ], [ -0.55243714, -0.59086323, -1.8660847 ], [ -2.63778603, -0.50494911, 0.7051312 ], [ -2.22091005, -2.45309426, -0.63466093 ], [ -3.80129008, -1.09924472, 1.19193512 ], [ -2.35237927, 0.4894716, 1.03196915 ], [ -4.17632845, -2.36989774, 0.76868878 ], [ -4.41882808, -0.56052164, 1.90660654 ], [ -3.37942053, -3.04980394, -0.15021649 ], [ -5.08493347, -2.82849131, 1.15056569 ], [ -3.66166597, -4.04354421, -0.48952409 ], [ -1.60290667, -2.98779222, -1.35573271 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_928" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5869/MD_4422455214655693624185869.json

null

{"dihedrals": [127.0, 120.0, 173.0], "hash": "4422455214655693624185869864820036332911487974071889593408505178698563989431349528338806729032295229326641050854530157745093515555753218984748224586513763", "id": "MD_4422455214655693624185869"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4511253193775262396170369

4511253193775262396170369138282105910624379402577961734764488738255367659067275225213358929533192291415940328171514309780996100525720965571149891900984792

2025-04-16T16:05:15

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.114757

[ [ 0.00007843, 0.00284634, 0.00170116 ], [ -1.0888069, -0.10226229, -0.87576676 ], [ -0.00138137, 0.0015704, 0.00344689 ], [ -0.00395474, 0.00120234, -0.00277567 ], [ -0.01903382, 0.10399616, 0.10909711 ], [ 1.9996296, 1.80306695, 1.41510927 ], [ -0.06705562, 0.04231142, -0.11723361 ], [ -0.00229977, 0.00196382, -0.00148896 ], [ 0.10849691, 0.03957181, -0.02519442 ], [ 0.00037333, -0.00345773, -0.00192869 ], [ -0.00379474, 0.00231561, -0.00187907 ], [ -0.00750014, 0.00224985, -0.00194891 ], [ -0.00402817, 0.0007271, 0.00451031 ], [ -1.38348994, -1.40596979, -0.32260381 ], [ 0.79780051, -0.30684528, -0.19598965 ], [ 0.00037049, 0.0005558, -0.0013757 ], [ 0.00204648, 0.00045027, -0.00144395 ], [ -0.00182027, 0.00107786, -0.00031352 ], [ -0.31122903, -0.1909581, 0.01491141 ], [ -0.00235352, 0.00100708, 0.0006134 ], [ -0.00028742, 0.00040741, 0.00014664 ], [ -0.00390912, 0.00032763, -0.00015946 ], [ -0.00181331, 0.00326261, -0.00107695 ], [ -0.00077604, -0.00066616, 0.00078635 ], [ -0.00173102, 0.00036247, 0.00197486 ], [ -0.00122156, 0.00033336, -0.00042509 ], [ -0.00230926, 0.00055306, -0.00069316 ] ]

[]

null

3.041727

0.30219

null

CO_1624321453804990278319620

1624321453804990278319620968253044584514144411739774336651698829282548314685151524398525128069692884090892772911261650322696017995862118757606880664741915

8270225754860805280903085238707160394931199391979387442308282471587139072124510542893899552058523193530145282587658729807251701060403780207538499885177479

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.03723678, 0.309107, 1.58808291 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.16969422, 0.74910066, 2.28533153 ], [ 0.50316951, -0.58365469, 1.89798892 ], [ 1.29385933, 2.22174089, 0.15443898 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.85576707, 2.95416113, -0.9215205 ], [ 2.36050655, 2.64809723, 0.8238799 ], [ -0.11430119, 2.81545699, -1.16935455 ], [ 1.1883986, 3.90692112, -0.93949264 ], [ 2.78693368, 1.91098816, 1.85747536 ], [ 3.67219902, 2.28668066, 2.36840072 ], [ 2.54834401, 0.19857088, 3.14035392 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.3277549, -1.16142823, -0.43544798 ], [ -0.54989381, -0.57703858, -1.86638583 ], [ -3.07320552, -0.91859414, -0.8057206 ], [ -1.78241159, -1.93396639, 0.95582961 ], [ -4.24261408, -1.40128671, -0.22545744 ], [ -3.11762445, -0.33256378, -1.72176817 ], [ -4.18317985, -2.15033534, 0.94799201 ], [ -5.20339636, -1.19633472, -0.69108052 ], [ -2.95103489, -2.41955772, 1.53796026 ], [ -5.09724747, -2.52856111, 1.39861112 ], [ -2.90049283, -3.01175957, 2.44843276 ], [ -0.81997909, -2.16954828, 1.40570505 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_993" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6188/MD_1049821665292715788996188.json

null

{"dihedrals": [131.0, 120.0, 263.0], "hash": "10498216652927157889961885906297379151077395570281345848702895004769631730193413923679231841789296025602496941720891166568337116272007429338138576395648816", "id": "MD_1049821665292715788996188"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4794603420829526926422617

4794603420829526926422617320685993380693360977086412247456025939271774013732208105047248795168266398523411092903496927611822938613861268385185722145397895

2025-04-16T18:09:42

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.117574

[ [ 0.00190071, 0.00127166, -0.00010199 ], [ -1.02771184, -0.15406413, -1.20803773 ], [ 0.00091756, 0.0012896, 0.00136754 ], [ -0.00156273, -0.00234262, -0.00354949 ], [ 0.08602925, 0.13138085, 0.25286343 ], [ 1.5512984, 2.07874704, 1.47940335 ], [ 0.04911493, -0.10925252, -0.12786308 ], [ -0.00155378, 0.00158542, -0.00285108 ], [ 0.0682836, 0.05432272, 0.03199576 ], [ -0.00095239, -0.00535541, -0.00001687 ], [ -0.00219426, 0.00105271, -0.00432876 ], [ -0.00603298, 0.00489935, -0.00537013 ], [ -0.00161973, -0.00060914, 0.00165072 ], [ -1.02323873, -1.51123837, 0.25320571 ], [ 0.47045084, -0.51418419, -0.82886469 ], [ 0.00130437, 0.00004606, -0.00019424 ], [ 0.0043763, 0.00094885, -0.00150315 ], [ 0.00074397, -0.00010261, 0.00176829 ], [ -0.16665413, 0.01693967, 0.14130761 ], [ -0.00105507, 0.00072521, 0.00331155 ], [ 0.00132428, 0.00150126, -0.00123768 ], [ -0.00182577, 0.00118263, 0.0050353 ], [ 0.00232811, 0.00240542, 0.0042429 ], [ -0.00167462, 0.0008286, 0.00110867 ], [ -0.00158549, 0.00127294, 0.00233204 ], [ 0.00003648, -0.00083688, 0.00247412 ], [ -0.00044729, -0.00241411, 0.0018519 ] ]

[]

null

2.986026

0.309646

null

CO_4190694152736421155885163

4190694152736421155885163812431236253523968138371383277318427188075610965017446152444786613688875798304339846439328751137598399571865861872653152222449743

8555262976520682028602160079303776099204470855720523800832631576223091796730993419791419649138975588621866546133800209655819719113348645182629812673176542

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.62690748, 0.93364801, 1.87406206 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.80275035, 1.29610335, 2.54384834 ], [ -0.2561052, 0.58924025, 2.40484085 ], [ 1.73063141, 1.54748568, -0.18130556 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.67368261, 1.68271587, -1.54678081 ], [ 2.84633389, 1.8959485, 0.4547038 ], [ 0.74248935, 1.75855484, -1.93255347 ], [ 2.37164066, 2.29896559, -1.93675282 ], [ 2.86916612, 1.75332845, 1.78665389 ], [ 3.80210211, 2.03867106, 2.27078522 ], [ 1.87849282, 1.22713297, 3.62411191 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33493451, -1.15192398, -0.43131651 ], [ -0.55689033, -0.59754368, -1.86549628 ], [ -1.98347076, -1.52522891, 1.12933102 ], [ -2.89903538, -1.40161548, -1.09209625 ], [ -3.18382457, -2.05207669, 1.59319166 ], [ -1.14710071, -1.39690799, 1.81360283 ], [ -4.24846571, -2.25105241, 0.71465815 ], [ -3.28824718, -2.31996806, 2.64171271 ], [ -4.10444929, -1.92778754, -0.630396 ], [ -5.1848672, -2.66537998, 1.07962863 ], [ -4.92781537, -2.08901763, -1.32201964 ], [ -2.78435052, -1.15091094, -2.14498616 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_467" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2691/MD_1523114263252407353342691.json

null

{"dihedrals": [91.0, 120.0, 107.0], "hash": "1523114263252407353342691352659799771477249797386458003726218999932564729314514275505083574700206809830325783396338353648683589719362430680978527338313425", "id": "MD_1523114263252407353342691"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4794583881453251740018553

4794583881453251740018553690207067285418400580952275272123113060306151670368691941771434111488596259780812883269289045922554281437355784433540532063359541

2025-04-16T21:23:51

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.062017

[ [ 0.00114769, 0.00263786, 0.00245401 ], [ -0.65691316, -0.39721481, -0.67867204 ], [ 0.00018078, -0.00096972, 0.00163573 ], [ -0.00404988, 0.00195996, -0.0014006 ], [ -0.19418186, 0.3765917, 0.11686169 ], [ 2.39733772, 1.60057229, 1.54499858 ], [ -0.24133291, -0.04638078, -0.16526149 ], [ -0.00453399, 0.00184213, -0.00024395 ], [ 0.0186427, 0.10929054, -0.00006374 ], [ 0.00107888, -0.00107618, -0.00283604 ], [ -0.00360971, 0.00196812, 0.00068733 ], [ -0.00832488, -0.00079509, -0.00132127 ], [ 0.00019838, -0.00223208, 0.0003305 ], [ -1.63804095, -1.40555378, -0.29422845 ], [ 0.48722151, -0.14472732, -0.66583053 ], [ -0.00263585, 0.00001827, -0.00026592 ], [ 0.0036923, 0.00053592, -0.00218324 ], [ 0.00049998, 0.00034688, 0.00201813 ], [ -0.15197102, -0.10207398, 0.12748054 ], [ -0.00056995, 0.00102496, 0.00315618 ], [ 0.00156527, 0.0007949, -0.00010651 ], [ -0.00219866, 0.00035402, 0.00438215 ], [ 0.0015476, 0.00212959, 0.00403923 ], [ -0.00150437, 0.00097362, 0.00039966 ], [ -0.00239038, 0.00207933, 0.00199971 ], [ -0.00052552, 0.00082274, 0.00187889 ], [ -0.0003297, -0.00291909, 0.00009147 ] ]

[]

null

3.270486

0.312919

null

CO_2034715426883007818129062

2034715426883007818129062060041509854046622658404244728039681164928878352623823647621098378878533142933402282694720047930550651264399975901692990492486546

8927276457004303547557300541852182907609473883222146871844642087765709651692489219222192789051637320851110367506696588691582619972815403513716390717533040

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.63612191, 0.19879505, 0.88666511 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.67585778, 0.69449881, 1.68605005 ], [ 1.68258295, -0.84299555, 0.59327556 ], [ 0.66374358, 2.37328842, 0.96199293 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.32902464, 3.24774881, 0.59350505 ], [ 1.64079681, 2.84472278, 1.72690466 ], [ -1.20516351, 2.81730811, 0.33121805 ], [ -0.39398086, 4.06951728, 1.17564207 ], [ 2.63294012, 2.01699688, 2.07314207 ], [ 3.41730123, 2.44768977, 2.69330168 ], [ 3.49091514, 0.04560458, 1.9897612 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31464062, -1.18406236, -0.47009898 ], [ -0.57079449, -0.57074873, -1.86459609 ], [ -1.91893324, -1.68035395, 1.08436342 ], [ -2.97588359, -1.16841802, -1.0207988 ], [ -3.12857092, -2.16563493, 1.57177085 ], [ -1.03229068, -1.68877036, 1.71636535 ], [ -4.26357011, -2.15423307, 0.76262922 ], [ -3.1864407, -2.55886962, 2.58363096 ], [ -4.18771344, -1.65376663, -0.53415671 ], [ -5.20631288, -2.53841689, 1.14392405 ], [ -5.07126929, -1.644861, -1.16773063 ], [ -2.91194589, -0.77739776, -2.03436319 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1565" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1436/MD_1109223113687969675131436.json

null

{"dihedrals": [179.0, 120.0, 95.0], "hash": "11092231136879696751314365409700046166159751386744893155797310151290251867139776880103692645447233231803955108783247392598580929164327625025890231159405571", "id": "MD_1109223113687969675131436"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4795603725990310858452964

4795603725990310858452964176424029367335514146966804348970364316450439471725558034669652293898889426624697897878506424092256418327404111283619882937904150

2025-04-16T18:25:21

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.164667

[ [ 0.0003762, 0.00177864, 0.00111049 ], [ -1.15598995, -0.12484285, -0.88537883 ], [ -0.00119705, 0.00048899, 0.00203276 ], [ -0.00240845, -0.00090178, -0.00265248 ], [ -0.0346785, 0.0246053, 0.1729254 ], [ 2.27785242, 1.75479332, 1.1401456 ], [ -0.0522049, 0.04632797, -0.10297833 ], [ -0.00226066, 0.00131832, -0.00090834 ], [ 0.11960949, 0.05195908, -0.04059435 ], [ -0.00026878, -0.00279312, -0.00085529 ], [ -0.00324325, 0.00153754, -0.00153975 ], [ -0.00650898, 0.00227017, -0.00177176 ], [ -0.00291015, -0.00024138, 0.00279381 ], [ -1.4896136, -0.93591185, 0.10475249 ], [ 0.47431588, -0.63262902, -0.41957088 ], [ 0.00094675, 0.00028489, -0.00265249 ], [ 0.00096272, 0.00065151, -0.00159235 ], [ -0.00133244, 0.00083343, 0.00146139 ], [ -0.11251644, -0.19113834, 0.02319088 ], [ -0.00139533, -0.00074703, 0.00179135 ], [ -0.00077642, -0.00060806, 0.00169342 ], [ -0.00274349, 0.00122097, 0.00222807 ], [ -0.00026306, 0.00248692, 0.00265435 ], [ -0.00032953, -0.00128191, 0.00096456 ], [ -0.00114715, -0.00107821, 0.00168491 ], [ -0.00099303, 0.00080717, 0.0003648 ], [ -0.00128229, 0.00080934, 0.00070056 ] ]

[]

null

3.093193

0.293659

null

CO_1099720742968057894094534

10997207429680578940945342541541442668770434396584024560609675446828574698561701082342042239468068480540239772401677836564943372039732429874754869757685768

1270499120073437667633666954445640751168612528390041643352721794115792560193485095579111664386320546851618141772666085935460438346300344077215015655732388

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.06860817, 0.26416202, 1.54206958 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.191133, 0.70928074, 2.25237462 ], [ 0.56643358, -0.66535978, 1.8000946 ], [ 1.24066915, 2.26585505, 0.21028024 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.75593843, 3.0377089, -0.81701271 ], [ 2.29810748, 2.69277672, 0.89311247 ], [ -0.21192277, 2.87370023, -1.05792523 ], [ 1.05124137, 4.00245103, -0.78931681 ], [ 2.7605515, 1.91509904, 1.88148152 ], [ 3.63670272, 2.29463456, 2.40497365 ], [ 2.59918475, 0.13008872, 3.07425798 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32815779, -1.16537093, -0.44265134 ], [ -0.55607542, -0.57992468, -1.86642623 ], [ -2.88545858, -0.38386499, 0.24633403 ], [ -1.98356433, -2.56624894, -0.19936085 ], [ -4.05798451, -0.97304294, 0.7137102 ], [ -2.77524434, 0.69544537, 0.2467453 ], [ -4.19730333, -2.35804891, 0.72584944 ], [ -4.86840115, -0.34307978, 1.07242957 ], [ -3.15336078, -3.15769105, 0.26758399 ], [ -5.11382094, -2.81214872, 1.093942 ], [ -3.24821915, -4.24082683, 0.2783387 ], [ -1.16798731, -3.19526898, -0.55505378 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1032" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3540/MD_1023520700919325042973540.json

null

{"dihedrals": [135.0, 120.0, 197.0], "hash": "1023520700919325042973540415806718429318155168104255220909118750497462670186896259638811634593486763040327190443619121948347615167680709296963144190931656", "id": "MD_1023520700919325042973540"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4513537765710067766657695

4513537765710067766657695023479506120238861812414188810853758172360196700548410992313529660333499874561106633970869430178716299266207350581904089156786621

2025-04-16T16:54:34

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.062689

[ [ 0.00187317, 0.00327886, 0.00073843 ], [ -0.57869296, -0.14292178, -0.99881229 ], [ 0.00042114, -0.0008987, 0.00007298 ], [ -0.00326189, 0.00114477, -0.00250589 ], [ -0.16399505, 0.15989368, 0.18816764 ], [ 2.57612058, 1.45279248, 1.27465739 ], [ -0.28222501, -0.01322976, -0.06908278 ], [ -0.00467238, 0.00017901, 0.00097609 ], [ 0.02315335, 0.15463688, -0.01736543 ], [ 0.00128711, 0.00023065, -0.00390322 ], [ -0.00411045, 0.00014984, 0.00301907 ], [ -0.00866001, -0.00254126, 0.00160869 ], [ 0.000969, -0.0009276, -0.00188285 ], [ -1.71073437, -0.89304307, 0.07290828 ], [ 0.18628386, -0.49378378, -0.35746608 ], [ -0.00104118, -0.00056089, -0.00283706 ], [ 0.00162827, 0.001332, -0.00214921 ], [ -0.00169618, 0.00074095, 0.00053144 ], [ -0.02565881, -0.22996585, -0.09786249 ], [ -0.00194485, 0.00080154, 0.00069133 ], [ -0.00036582, -0.00029635, 0.00025003 ], [ -0.00279863, 0.00082548, 0.00345775 ], [ -0.00116697, 0.00390943, 0.00067092 ], [ 0.00070964, -0.00191081, 0.00156615 ], [ -0.00038294, -0.00044527, 0.00242908 ], [ -0.00058097, 0.00026501, 0.00177162 ], [ -0.00045766, 0.00034456, 0.00035044 ] ]

[]

null

3.220521

0.296657

null

CO_5761673766750445832176551

5761673766750445832176551619800004373772818222155166008820456666877810281446066101175317675220388992771991771566364453763258882861011032728611175927925709

13403075186961908998653808395125095507988053388120995546439486432357410725234745986096070219993670001782950149159209659327001381759190869826197614367469941

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.7761725, 0.31391448, 0.62662273 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.80225342, 0.79794073, 1.44945994 ], [ 1.9391531, -0.61680168, 0.09556162 ], [ 0.53573978, 2.27886031, 1.17532206 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.57044116, 3.07246426, 0.99474094 ], [ 1.50125721, 2.7364532, 1.9624462 ], [ -1.40462474, 2.58546993, 0.69697049 ], [ -0.69891769, 3.77276179, 1.71033891 ], [ 2.61261963, 2.00287166, 2.09417033 ], [ 3.37989002, 2.41700118, 2.74606437 ], [ 3.72404516, 0.23753335, 1.56671233 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.29433818, -1.1952167, -0.42881302 ], [ -0.54364916, -0.58677303, -1.86527736 ], [ -2.77350449, -0.43081159, 0.49673008 ], [ -2.09547108, -2.53355664, -0.42690891 ], [ -3.93827368, -1.02561006, 0.97800176 ], [ -2.58906269, 0.62071702, 0.68485012 ], [ -4.18685701, -2.37552581, 0.75519145 ], [ -4.65549592, -0.42552878, 1.53266153 ], [ -3.25635254, -3.13288825, 0.04819935 ], [ -5.09694219, -2.83535021, 1.13170955 ], [ -3.43256251, -4.19076647, -0.13038799 ], [ -1.37183723, -3.1346373, -0.97760404 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1730" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0477/MD_4053104944335003306770477.json

null

{"dihedrals": [191.0, 120.0, 185.0], "hash": "4053104944335003306770477779849411072355329106126979415267621860412950647225698700582742622561403921833451889564622010443540869881292616588349613341229151", "id": "MD_4053104944335003306770477"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4507452713160108254093769

4507452713160108254093769728329089769268026556555336273542963103763873469647171937548911497689175044461988759240907009982101351458346321107889268489918874

2025-04-16T17:08:59

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.126343

[ [ 0.00017788, 0.00233461, 0.00256808 ], [ -1.07353575, -0.26751191, -0.52367556 ], [ -0.00205712, -0.00102166, 0.00339133 ], [ -0.00278678, -0.0002393, -0.00466629 ], [ -0.03576539, 0.17919797, 0.03993875 ], [ 2.55913026, 1.58326788, 1.1908479 ], [ -0.14744644, -0.01540416, -0.1579893 ], [ -0.00274846, 0.00170494, -0.00172058 ], [ 0.07459369, 0.11646626, -0.04743572 ], [ 0.0000567, -0.00240462, -0.00111656 ], [ -0.00273986, 0.00214014, -0.00078393 ], [ -0.00753811, 0.00061264, -0.0014575 ], [ -0.00409003, -0.0018104, 0.00512417 ], [ -1.69931498, -0.78699833, -0.15664079 ], [ 0.47680097, -0.62921058, -0.29424154 ], [ -0.00216721, -0.00034757, 0.0009552 ], [ 0.00614719, -0.00108262, -0.0017802 ], [ -0.00059951, 0.00015486, 0.00179153 ], [ -0.13159109, -0.18154137, -0.06098024 ], [ -0.00042409, -0.0003126, 0.00195601 ], [ 0.00152197, -0.00112858, 0.00080268 ], [ -0.00281751, 0.00042896, 0.0026134 ], [ 0.00136533, 0.00113734, 0.00367514 ], [ -0.00048496, -0.00097234, -0.000696 ], [ -0.00192235, 0.00000471, -0.00059343 ], [ -0.00118842, 0.00155201, -0.0009005 ], [ -0.00057593, 0.00098373, 0.00101393 ] ]

[]

null

3.236357

0.297467

null

CO_9597502856553098383884241

9597502856553098383884241096716270624626508788435511140046334942225989835971729431797604166064070330942557363937518496329993018561664451823347142410045363

7373713436309767032397167331157409415015690137279466583002387530631804383379280440521234043458966861495434819839338340965773269436316930064288514774725537

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.34066664, 0.14932105, 1.26001483 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.41691528, 0.63051058, 2.017762 ], [ 1.09536981, -0.90780987, 1.29028829 ], [ 0.91493277, 2.41352088, 0.60045926 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.14387041, 3.31954262, -0.08557316 ], [ 1.9277305, 2.87227976, 1.3263933 ], [ -0.78809839, 3.00322089, -0.31593745 ], [ 0.2241001, 4.2696863, 0.24478268 ], [ 2.67168682, 1.98805255, 2.00269296 ], [ 3.50185408, 2.40554225, 2.57007411 ], [ 3.02533498, -0.04676065, 2.60815265 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33188822, -1.1705059, -0.47536602 ], [ -0.57687576, -0.57235548, -1.86561322 ], [ -2.56734215, -0.56629403, 0.80144103 ], [ -2.28700758, -2.39597028, -0.72823101 ], [ -3.72942687, -1.16184212, 1.28848001 ], [ -2.22948601, 0.38192665, 1.20646807 ], [ -4.17215288, -2.37467496, 0.77057735 ], [ -4.29193279, -0.6711478, 2.07907768 ], [ -3.44502794, -2.99420125, -0.24345675 ], [ -5.07959227, -2.83479444, 1.15333679 ], [ -3.78138274, -3.94168798, -0.65740564 ], [ -1.72432794, -2.88213265, -1.5248583 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1327" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0969/MD_1338806846609803506940969.json

null

{"dihedrals": [159.0, 120.0, 167.0], "hash": "13388068466098035069409697404815668332173735392089450844603379997733705276548842240191903472066341673203945780380809590148051220585886040213793113893425840", "id": "MD_1338806846609803506940969"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1027003308407292026151321

10270033084072920261513212460020180017505701953594080176530943794548299015236124437233167720622649563432375545837727478558002906900101305048420220915257025

2025-04-16T15:45:08

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.172229

[ [ 0.00040065, 0.00130091, 0.0011999 ], [ -1.21405831, -0.02698538, -0.91206147 ], [ 0.00119832, -0.00038067, 0.00033565 ], [ -0.0027415, -0.00084948, -0.0005285 ], [ -0.02458116, 0.02338481, 0.06220131 ], [ 2.01170724, 1.72072659, 1.3285425 ], [ -0.01816237, -0.02049858, 0.05719424 ], [ -0.00252092, -0.00115228, 0.00059166 ], [ -0.00688458, 0.06423886, 0.01748477 ], [ 0.00039296, -0.00052108, -0.00230327 ], [ -0.00391977, -0.00187751, 0.0005339 ], [ -0.0062254, -0.00322261, -0.00023084 ], [ 0.00085516, 0.00010889, -0.00189464 ], [ -1.26508665, -1.41451094, -0.36254602 ], [ 0.75882699, -0.28152156, -0.26482656 ], [ 0.000714, 0.00049668, -0.00094772 ], [ 0.00221647, 0.00131598, -0.00133309 ], [ -0.00136538, 0.0008537, -0.00061105 ], [ -0.21653195, -0.06182535, 0.08361434 ], [ -0.0022244, 0.00034029, -0.00027489 ], [ -0.00005637, 0.00044057, -0.00022855 ], [ -0.00358717, 0.00016303, -0.00079623 ], [ -0.00148807, 0.00223938, -0.00181967 ], [ -0.001117, -0.00039449, 0.00042212 ], [ -0.0018255, -0.00080155, 0.0004238 ], [ -0.00195112, 0.00017746, -0.00087654 ], [ -0.00198417, -0.00124569, -0.00126516 ] ]

[]

null

2.961907

0.287189

null

CO_8001222233620770968059755

8001222233620770968059755023306977621502712990769287301043789433923327158180079212969775225284381861895056318526426522474745756214081066135115691155481500

5887137450235813545217322274197365781777840574475610250998863343011697327313918506063549537077678445126254272919022338953415450815867702148707392967797562

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.91642815, 0.76408199, 0.18284416 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.91934009, 1.16842416, 1.07369822 ], [ 2.1606823, 0.25080016, -0.7440939 ], [ 0.31288111, 1.73351268, 1.69666185 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.99298801, 2.05256344, 1.97766984 ], [ 1.26498146, 2.11343054, 2.54375236 ], [ -1.68453484, 1.47535433, 1.51910075 ], [ -1.16888856, 2.27625375, 2.94603071 ], [ 2.53559492, 1.8324514, 2.22571562 ], [ 3.2825216, 2.16069809, 2.94701893 ], [ 3.96599985, 0.97111187, 0.8661259 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31741198, -1.16805749, -0.41853322 ], [ -0.53957942, -0.58991292, -1.8661718 ], [ -3.08432215, -0.8284091, -0.73552379 ], [ -1.76656978, -2.03710409, 0.88167407 ], [ -4.24753887, -1.32914676, -0.15916525 ], [ -3.14014277, -0.15840519, -1.59125593 ], [ -4.17213528, -2.18604591, 0.93822756 ], [ -5.21662025, -1.05455294, -0.56827504 ], [ -2.93092363, -2.54034492, 1.45914411 ], [ -5.0823508, -2.5783204, 1.38470893 ], [ -2.86881459, -3.20956629, 2.31379244 ], [ -0.79488199, -2.3110025, 1.28850215 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2192" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8185/MD_1106547649234760822018185.json

null

{"dihedrals": [227.0, 120.0, 257.0], "hash": "11065476492347608220181858492278328980289310285698699897247687811056089674981542308507929683998537059447990473993739450773175848369344728213814582750733947", "id": "MD_1106547649234760822018185"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1070392265123263082693986

10703922651232630826939869523568495772399992771801616752814380056806023439643511606181147320604692856569776650299884164304372460228729896802579476676389715

2025-04-16T21:56:50

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.152034

[ [ 0.0011205, 0.00167985, 0.0009908 ], [ -1.13114712, -0.14438179, -1.02224026 ], [ -0.00094571, 0.00078734, 0.00185677 ], [ -0.00313524, -0.00095948, -0.00342371 ], [ -0.02895227, 0.02710663, 0.2183707 ], [ 1.94122198, 1.88423955, 1.28701248 ], [ -0.01099515, 0.06044779, -0.10408557 ], [ -0.00267492, 0.00221559, -0.00205882 ], [ 0.11467899, 0.02163415, -0.01088613 ], [ 0.00063148, -0.00387693, -0.00192633 ], [ -0.0030124, 0.00222074, -0.00182247 ], [ -0.00726267, 0.00336362, -0.00288884 ], [ -0.00251477, -0.0001935, 0.00296982 ], [ -1.21603879, -1.45787622, 0.06739358 ], [ 0.54478085, -0.42762065, -0.50082691 ], [ 0.00132778, 0.00018952, -0.00275995 ], [ 0.00084147, 0.00111402, -0.0016201 ], [ -0.00101913, -0.00154161, 0.0027264 ], [ -0.19866187, 0.03546527, 0.05383748 ], [ -0.00007221, 0.0018861, 0.0022562 ], [ 0.00087779, 0.00175978, 0.00169782 ], [ -0.00000869, -0.00394931, 0.00502628 ], [ 0.00278764, -0.00084808, 0.00575567 ], [ -0.00090299, 0.00126475, 0.0005099 ], [ -0.00132676, 0.00046556, 0.00274578 ], [ 0.00095027, -0.00174065, 0.00096296 ], [ -0.00054805, -0.00285204, 0.00042644 ] ]

[]

null

2.995848

0.297091

null

CO_3169052828766653149570499

3169052828766653149570499037604249602067547094502954053869527810838440319156270459475816321137602645546239665977412682019091865567527478899090695466691192

2481964559258102295541647835337885315518933175427946140770383424049239732980846975220294166095057243795479104164240505812450993165789016306203903892543976

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.94063905, 0.37925787, 1.66266651 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.08442239, 0.79937166, 2.35383504 ], [ 0.32274566, -0.44147615, 2.01999807 ], [ 1.39694374, 2.11848945, 0.05320513 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.04913432, 2.7589278, -1.11080534 ], [ 2.47508558, 2.52462044, 0.71752984 ], [ 0.07803249, 2.66964911, -1.37666911 ], [ 1.45902395, 3.67466796, -1.22161929 ], [ 2.80416056, 1.86298077, 1.83539294 ], [ 3.70071602, 2.21778742, 2.34167015 ], [ 2.39677757, 0.31140451, 3.27133825 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32936464, -1.1619884, -0.4367844 ], [ -0.55247103, -0.58041279, -1.86614834 ], [ -1.85715841, -2.37622178, 0.49883618 ], [ -3.03645583, -0.50694307, -0.44883079 ], [ -3.05887583, -2.89247954, 0.98337864 ], [ -0.9258046, -2.91220706, 0.67673902 ], [ -4.24968059, -2.21322092, 0.75099663 ], [ -3.06255194, -3.82584013, 1.54081567 ], [ -4.23585004, -1.01692203, 0.03379058 ], [ -5.18836159, -2.61306247, 1.12613265 ], [ -5.16506159, -0.48339919, -0.15132604 ], [ -3.0237054, 0.43024658, -1.00038451 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_858" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2576/MD_7084220563894484414782576.json

null

{"dihedrals": [123.0, 120.0, 53.0], "hash": "7084220563894484414782576277885622715941636113618792495329892671048127346381055351895060320354652440077874712244559226539004611787569118205085206132444002", "id": "MD_7084220563894484414782576"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1071344322319265340736683

10713443223192653407366832849959301413429602113527101565413197075808777266562178054924700927338990891504122672358763610985125448839692647575663644785816579

2025-04-16T18:55:55

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.106785

[ [ 0.0025253, -0.00093299, 0.00037231 ], [ -1.05903528, -0.52391087, -1.36610968 ], [ 0.00102068, -0.00070269, 0.00155069 ], [ -0.00188048, -0.00378213, -0.00232145 ], [ 0.11128056, 0.30175934, 0.43032876 ], [ 1.54392449, 2.24445487, 1.37856587 ], [ 0.100396, -0.12374245, -0.19352776 ], [ -0.00084069, 0.00075746, -0.00380757 ], [ 0.13565436, 0.14903432, -0.00666421 ], [ -0.00167745, -0.00583477, 0.00149389 ], [ -0.00199043, -0.00026323, -0.00465176 ], [ -0.00455215, 0.00265882, -0.0081409 ], [ -0.0008374, -0.00438985, 0.00301963 ], [ -1.37563861, -1.42517506, 0.02929394 ], [ 0.82641613, -0.59504231, -0.31857205 ], [ 0.00070708, 0.00121241, -0.00172106 ], [ 0.00357506, 0.00029605, -0.00207515 ], [ -0.0009939, 0.00252802, 0.0011796 ], [ -0.26864473, -0.03576263, 0.04595019 ], [ -0.00206125, 0.00220812, 0.00282016 ], [ 0.00187907, 0.00143066, 0.00151314 ], [ -0.00364057, 0.00271575, 0.00268519 ], [ -0.00048702, 0.00590998, 0.00225354 ], [ -0.00079154, 0.0004945, 0.00236669 ], [ -0.00124276, 0.00171717, 0.00483441 ], [ -0.00016193, 0.00188761, 0.00101529 ], [ -0.00290253, 0.00047392, -0.00165169 ] ]

[]

null

3.05315

0.342701

null

CO_9916165582043530008731706

9916165582043530008731706529880268050552688891319985387054656900791350375459303693036886993030257712601941875392658782725123421372569531232228545993667994

4541409290862097264536499996584655744824421421531924314774956681286712248653568901664404815402745443506620750585051755148032653846062735061635439752150121

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.52835424, 1.28099222, 1.85284838 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.71704963, 1.5975378, 2.52399054 ], [ -0.43165263, 1.22326253, 2.35753303 ], [ 1.84386239, 1.12034478, -0.16903184 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.88424391, 0.87965606, -1.5205093 ], [ 2.97152895, 1.41641974, 0.4702559 ], [ 1.00922706, 1.01657713, -2.00763466 ], [ 2.71005076, 1.23031257, -1.98392835 ], [ 2.89173512, 1.6395236, 1.79015835 ], [ 3.83483071, 1.87588864, 2.28079194 ], [ 1.72324863, 1.80085308, 3.58987945 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.3239361, -1.16775766, -0.43461973 ], [ -0.55160069, -0.59281779, -1.86718292 ], [ -3.07238529, -0.56050448, -0.41457881 ], [ -1.77374152, -2.37413692, 0.50091093 ], [ -4.22971105, -1.13654561, 0.09706499 ], [ -3.12023466, 0.37743954, -0.963016 ], [ -4.16357532, -2.33405737, 0.80997285 ], [ -5.19053862, -0.65324138, -0.06242035 ], [ -2.93442612, -2.95205168, 1.0144326 ], [ -5.07192798, -2.78185124, 1.20527819 ], [ -2.87761936, -3.88296003, 1.57353379 ], [ -0.81082245, -2.85574626, 0.65987738 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_238" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1613/MD_9829815404917295847291613.json

null

{"dihedrals": [71.0, 120.0, 233.0], "hash": "9829815404917295847291613967780142077637820320635736985667703506069878536114700309648001696906697627793372177829229200938713782257101082314993219374383477", "id": "MD_9829815404917295847291613"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1070631483027551237535044

10706314830275512375350448871857898772919014907720543416618044012995796598912943734778822652908065016909970195557009610909182734899698901870043104029761530

2025-04-17T18:37:27

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.105591

[ [ -0.00115575, -0.00189693, 0.00166918 ], [ -1.02692166, -0.35673132, -1.39786052 ], [ 0.00145107, -0.00154415, 0.00202166 ], [ -0.00138507, -0.00665529, -0.00146645 ], [ 0.14824355, 0.27114591, 0.38764606 ], [ 1.51144671, 2.12282754, 1.4671576 ], [ 0.08557103, -0.14880838, -0.16882098 ], [ 0.00224481, 0.0010328, -0.00462244 ], [ 0.13485884, 0.14864092, -0.00714113 ], [ 0.0041186, -0.00472762, -0.00192289 ], [ -0.00050829, 0.00061898, -0.00401642 ], [ -0.00206575, 0.00496952, -0.00627162 ], [ -0.00054229, -0.00504353, 0.00405595 ], [ -1.23779208, -1.63006752, 0.00011457 ], [ 0.53008728, -0.2682244, -0.43999406 ], [ -0.00352543, 0.0028226, -0.00164556 ], [ 0.00440304, 0.00011985, 0.00419424 ], [ -0.00069096, 0.00028839, 0.00085671 ], [ -0.13699648, -0.12772873, 0.17620359 ], [ -0.00130748, 0.00037753, -0.00134097 ], [ 0.00033965, 0.00026174, 0.00066905 ], [ -0.00198188, -0.00005239, -0.00070106 ], [ -0.00108212, 0.00026463, -0.00343449 ], [ -0.00057725, 0.00000435, -0.00154236 ], [ -0.002656, 0.00055897, 0.00078267 ], [ -0.0010783, 0.00026609, -0.00140212 ], [ -0.0024978, -0.00271959, -0.00318821 ] ]

[]

null

2.990555

0.326549

null

CO_7370355867157848953022603

7370355867157848953022603274680834933377583260333308271807282210939277235015381456554941368672967453103409194184865455366759838116017158267908314426529686

13112487161967570364667451466533548550000242664773547760657396557211704731115310875735414700088647696764117545386997274605609037907111762367664541501672010

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.52632953, 1.32970366, 1.84399352 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.71442583, 1.6537688, 2.51235558 ], [ -0.43693878, 1.31050597, 2.34623139 ], [ 1.84386239, 1.12034478, -0.16903184 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.88424391, 0.87965606, -1.5205093 ], [ 2.97175968, 1.42223261, 0.46719532 ], [ 1.00922706, 1.01657713, -2.00763466 ], [ 2.71019545, 1.23039349, -1.98322556 ], [ 2.89206844, 1.66792099, 1.78265004 ], [ 3.83583434, 1.90586968, 2.27089606 ], [ 1.71643008, 1.88877574, 3.5716602 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33017083, -1.15786172, -0.4306477 ], [ -0.55450364, -0.60593388, -1.86656591 ], [ -2.85536471, -1.63628987, -1.04905383 ], [ -2.0095976, -1.24456587, 1.16660591 ], [ -4.03510436, -2.14942423, -0.51042976 ], [ -2.72822074, -1.58557311, -2.12910346 ], [ -4.20054014, -2.20909843, 0.86873298 ], [ -4.8249248, -2.49965413, -1.17032913 ], [ -3.18284977, -1.75574576, 1.70838724 ], [ -5.11876057, -2.60866464, 1.29174668 ], [ -3.30554259, -1.80606456, 2.78767516 ], [ -1.21324897, -0.90133019, 1.82360945 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_249" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0649/MD_2852664825183822055010649.json

null

{"dihedrals": [71.0, 120.0, 299.0], "hash": "2852664825183822055010649346545998198802129492401499156566614877365154563366611538587707531865509354949745008301418359650909624770654856373116117855232078", "id": "MD_2852664825183822055010649"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1070187162066399324573797

10701871620663993245737975198883474747320513842974159073982885324560167597147735105754508605295343042148138949028966567938072607788315749495098490005930145

2025-04-16T16:29:57

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.097706

[ [ 0.00222689, 0.00444621, -0.00020481 ], [ -0.67161548, -0.14855315, -1.04818617 ], [ 0.00230084, 0.00022429, -0.00193051 ], [ -0.00483352, 0.00255543, -0.00380707 ], [ -0.19962456, 0.1836639, 0.20667144 ], [ 2.23660992, 1.61819532, 1.53724948 ], [ -0.20905603, -0.03206791, -0.07279495 ], [ -0.00530949, -0.00008254, 0.00122269 ], [ 0.00699387, 0.07963984, 0.0205557 ], [ 0.00148485, 0.00031501, -0.00439302 ], [ -0.00440894, 0.00060415, 0.00185553 ], [ -0.00910237, -0.00272566, -0.00044103 ], [ 0.00345155, 0.00171748, -0.00625508 ], [ -1.61772405, -1.4010466, -0.36359732 ], [ 0.69024162, -0.2693548, -0.32405178 ], [ -0.00107414, -0.0004263, -0.0031482 ], [ 0.00092773, 0.00191969, -0.00243858 ], [ -0.00156234, 0.00099409, -0.00050578 ], [ -0.20785489, -0.04001704, 0.06967024 ], [ -0.00228702, 0.00072745, -0.00075959 ], [ 0.00080989, 0.00096851, -0.000652 ], [ -0.00456812, -0.00057207, -0.00059564 ], [ -0.00157728, 0.00234923, -0.0024451 ], [ -0.00044297, -0.00119508, 0.00048309 ], [ -0.00164721, -0.0011097, 0.0007823 ], [ -0.00105627, -0.00058992, -0.00103481 ], [ -0.00130248, -0.00057984, -0.00124902 ] ]

[]

null

3.159765

0.308788

null

CO_9547395340721325302567892

9547395340721325302567892970577390272409064143433060187513334836794671331062841214213729947468360144315348902656379210514275213476015055810432108916294012

8931951844966181677732331593003394612107079169981447849499619745752343273928010368937929441168049900359916784663142740593671104438986831760516764465476016

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.80379278, 0.35284994, 0.56515767 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.82398108, 0.82702725, 1.40147502 ], [ 1.98885409, -0.53722099, -0.02605703 ], [ 0.49816545, 2.23642067, 1.24373659 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.64139303, 2.99339149, 1.12350892 ], [ 1.45987668, 2.68463997, 2.04176357 ], [ -1.46057177, 2.49011504, 0.8114961 ], [ -0.78433923, 3.64901337, 1.87753461 ], [ 2.59879961, 1.98552105, 2.11655062 ], [ 3.35972517, 2.38933039, 2.78244162 ], [ 3.76757545, 0.29624806, 1.47571448 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.29570541, -1.19012335, -0.42281629 ], [ -0.53375251, -0.58093051, -1.86540817 ], [ -3.08385037, -0.84073678, -0.74380096 ], [ -1.76656978, -2.03710409, 0.88167407 ], [ -4.2466804, -1.34997381, -0.17448729 ], [ -3.1403144, -0.17436132, -1.60249709 ], [ -4.17108052, -2.20390729, 0.92490895 ], [ -5.21541922, -1.08474994, -0.59060495 ], [ -2.93021232, -2.54772647, 1.45336659 ], [ -5.08074456, -2.60260148, 1.36681672 ], [ -2.86798804, -3.21467852, 2.30974001 ], [ -0.7955554, -2.3025755, 1.295792 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1792" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2698/MD_6389119884346453601022698.json

null

{"dihedrals": [195.0, 120.0, 257.0], "hash": "6389119884346453601022698797577099691263111545735486436986207881998534381546853414915694034832400004084090098203083550809176994493623974095470582517358682", "id": "MD_6389119884346453601022698"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5017672783254823114414943

501767278325482311441494302369573724391810773267788784790944315061716563505647413066366054472012681100608393018747593040170148354318652853013204420992699

2025-04-16T17:26:48

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.136404

[ [ 0.00058637, 0.00244038, 0.00082959 ], [ -1.14376026, -0.01213524, -0.92515616 ], [ 0.00188386, 0.00102463, -0.00111504 ], [ -0.00332882, 0.00026955, -0.00176642 ], [ -0.00438505, -0.01222514, 0.05325343 ], [ 2.36269617, 1.57478481, 1.11424099 ], [ -0.06931223, 0.04459386, 0.03512111 ], [ -0.00301107, -0.00008157, 0.00049024 ], [ 0.03778382, 0.04588204, 0.13932221 ], [ 0.00031557, 0.00091644, -0.00272114 ], [ -0.00418193, 0.0003599, 0.00032607 ], [ -0.00650353, -0.00088799, -0.00177957 ], [ 0.00148954, 0.00257832, -0.00357842 ], [ -1.12505349, -1.27795398, -0.04257885 ], [ 0.38716573, -0.13807022, -0.32684613 ], [ 0.00094762, 0.00021367, -0.00226643 ], [ 0.00169912, 0.00161073, -0.00119253 ], [ 0.00014947, -0.00161334, 0.00136804 ], [ -0.43744159, -0.21994432, -0.05551339 ], [ 0.00035904, -0.00146999, 0.00283961 ], [ 0.00069374, 0.00044653, 0.00045509 ], [ -0.00109499, -0.00384106, 0.00267013 ], [ 0.00319121, -0.00264077, 0.00405357 ], [ -0.00058266, 0.00017819, 0.00084909 ], [ -0.0003255, -0.00052128, 0.00416509 ], [ 0.00115501, -0.00130486, 0.00148432 ], [ -0.00113514, -0.00260928, 0.00304549 ] ]

[]

null

3.050215

0.281571

null

CO_1076646892073509224124891

10766468920735092241248911329151214479667303339192158743106292068353021975681927873553732293352274551883936828229595012821217093153448168239747192663747218

3918289731693360147612894989863965838071763839996392578397214010426353366912415720019711862082291006587726725207095649199404009334884541915871016937558139

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.91052184, 0.70136365, 0.22025269 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.91388261, 1.11118073, 1.1080778 ], [ 2.15293917, 0.13370724, -0.67465261 ], [ 0.32369481, 1.80948126, 1.65188084 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.9721947, 2.19493592, 1.89302007 ], [ 1.27554673, 2.19499929, 2.49555153 ], [ -1.67970659, 1.62103252, 1.45512191 ], [ -1.15302082, 2.47343372, 2.8462859 ], [ 2.53906315, 1.84717387, 2.21793369 ], [ 3.28593633, 2.18086439, 2.93665964 ], [ 3.95463638, 0.86112088, 0.92994243 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31702222, -1.17157106, -0.42222921 ], [ -0.54153658, -0.59338454, -1.86611383 ], [ -2.00592812, -2.55428738, -0.05075173 ], [ -2.87595426, -0.31692908, 0.13332915 ], [ -3.19663576, -3.06349007, 0.46080089 ], [ -1.19589499, -3.23219748, -0.31553334 ], [ -4.23023279, -2.19934414, 0.81236819 ], [ -3.31516946, -4.13637316, 0.59039145 ], [ -4.06819206, -0.82668686, 0.64294113 ], [ -5.15991731, -2.59471718, 1.21341154 ], [ -4.87725566, -0.14826037, 0.90347399 ], [ -2.77098507, 0.74920707, -0.03903874 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2103" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4874/MD_6568525521155589399204874.json

null

{"dihedrals": [223.0, 120.0, 23.0], "hash": "6568525521155589399204874569762368336014720931361700760549537368695090626348531619353899646399993036513203620669568681865009128552676324482836733898424358", "id": "MD_6568525521155589399204874"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5000856036053143040522166

5000856036053143040522166864192385309711863891260267639132617914541892397577651904096653481625286118859326645882115949414212581276139834634211898748445390

2025-04-16T16:05:31

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.074041

[ [ 0.00078555, 0.00212326, 0.00248739 ], [ -0.73491552, -0.41755672, -0.604668 ], [ -0.00071528, -0.00063756, 0.00213514 ], [ -0.00376433, 0.0014383, -0.001667 ], [ -0.1629874, 0.38769952, 0.07656317 ], [ 2.42296763, 1.58823775, 1.54788421 ], [ -0.22492478, -0.05420526, -0.17427552 ], [ -0.00382478, 0.00184878, -0.00034362 ], [ 0.0256771, 0.11642256, -0.00792787 ], [ 0.00024194, -0.00160422, -0.00091142 ], [ -0.00325186, 0.00160547, 0.00047839 ], [ -0.00731701, -0.00027832, -0.0008219 ], [ -0.00082693, -0.00230933, 0.0018461 ], [ -1.80290248, -1.27355779, -0.61856315 ], [ 0.63488633, -0.30970866, -0.39901911 ], [ -0.00314152, 0.00018127, 0.00107999 ], [ 0.00449951, -0.00034722, -0.00197217 ], [ -0.00187096, -0.00000348, -0.00115862 ], [ -0.1276362, -0.04197378, 0.18100573 ], [ -0.0016794, 0.00061133, 0.00072356 ], [ 0.00007888, 0.00010987, -0.00014347 ], [ -0.004169, 0.0005144, -0.00151697 ], [ -0.00193294, 0.00132962, -0.00279693 ], [ -0.00038504, 0.0003597, 0.00198928 ], [ -0.00219739, 0.00090622, 0.0016773 ], [ -0.00104805, 0.00093158, -0.00051407 ], [ 0.00035392, -0.00213731, -0.00157044 ] ]

[]

null

3.284694

0.31666

null

CO_1873266182110947552893487

1873266182110947552893487338364956681397241868009762580967349318727653779277646453339903760353338562246578051202534966288317692605667952231992622688287937

10117658512016129006323087512294257753104294519232745727422489167981428717600533075910065283045825074037587580803780001154513130731786724526581925928522617

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.57974032, 0.17451317, 0.97031311 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.62668913, 0.67048795, 1.76009763 ], [ 1.57132093, -0.88723129, 0.75367743 ], [ 0.7108121, 2.39328961, 0.88934303 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.24033923, 3.28458339, 0.45695478 ], [ 1.69454229, 2.86549244, 1.64517318 ], [ -1.12921629, 2.87525682, 0.20388892 ], [ -0.27958279, 4.1405291, 0.98996622 ], [ 2.64094658, 2.01614798, 2.06059739 ], [ 3.43419367, 2.44835273, 2.66820519 ], [ 3.40139138, 0.00426416, 2.12555661 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31623348, -1.18313211, -0.47260006 ], [ -0.56878076, -0.56880161, -1.86547676 ], [ -2.94727535, -1.40800086, -1.0260818 ], [ -1.91116198, -1.47946451, 1.14417639 ], [ -4.12227488, -1.92543869, -0.48320328 ], [ -2.89272593, -1.17828065, -2.08865557 ], [ -4.19036035, -2.21967519, 0.87479911 ], [ -4.98391967, -2.09982537, -1.12272326 ], [ -3.08169408, -1.99448588, 1.69000946 ], [ -5.10500449, -2.62581931, 1.2992676 ], [ -3.13003971, -2.22582142, 2.7512572 ], [ -1.04690986, -1.30064259, 1.78224552 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1547" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7706/MD_8557917879474532775777706.json

null

{"dihedrals": [175.0, 120.0, 287.0], "hash": "8557917879474532775777706074903528341384379539266927985166261661714804245595662973088071491031383220928891360194115323779128070070116176888211467708966455", "id": "MD_8557917879474532775777706"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5022191540218010201859572

5022191540218010201859572623072011728769196023671023917099013509761848554669882452775777290258625462586594464100593260812109340987885407774212519489916473

2025-04-16T16:07:38

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.156345

[ [ 0.00088598, 0.0018907, 0.00077417 ], [ -1.13272829, -0.13648668, -0.98292557 ], [ -0.00080815, 0.00058555, 0.00225063 ], [ -0.00288434, -0.00093979, -0.0034815 ], [ -0.03729842, 0.01758871, 0.21035906 ], [ 2.12052691, 1.82444988, 1.19821197 ], [ -0.02422903, 0.06225739, -0.10071994 ], [ -0.00247459, 0.00211329, -0.00159761 ], [ 0.12075376, 0.03057212, -0.02415887 ], [ 0.0007809, -0.00348451, -0.00218568 ], [ -0.00346915, 0.00230781, -0.00235522 ], [ -0.00735103, 0.00321901, -0.00276692 ], [ -0.00251994, -0.00023862, 0.00295509 ], [ -1.23312643, -1.3410588, 0.10812564 ], [ 0.43948713, -0.37876331, -0.53380265 ], [ 0.00132063, 0.00014158, -0.00297483 ], [ 0.00071221, 0.00095727, -0.00172101 ], [ -0.00005328, -0.00166758, 0.00206328 ], [ -0.23955724, -0.07334339, 0.11357659 ], [ -0.00009238, -0.00013589, 0.00326894 ], [ 0.00110341, 0.00116879, 0.00221451 ], [ -0.00037106, -0.00433965, 0.00336284 ], [ 0.0033908, -0.00214223, 0.00562716 ], [ -0.00078653, 0.00048086, 0.00101443 ], [ -0.00116326, -0.0002965, 0.00315743 ], [ 0.00070931, -0.00183307, 0.00024903 ], [ -0.00075792, -0.00300295, 0.00147902 ] ]

[]

null

3.043183

0.295207

null

CO_1101266624796953634549940

11012666247969536345499401590554625738884786110717147303251138554599945737983358576727089021005832919876964120912119258621046541290933328035713047183398816

3475934752706583534291723364350735832346205860661710850460364575372334279452218722007520529936137792665393069985787471613720729390434668698268026128516256

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.98320509, 0.33504947, 1.62304093 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.12022149, 0.76369481, 2.32007799 ], [ 0.40409811, -0.52671499, 1.94711998 ], [ 1.34603559, 2.17253912, 0.10199544 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.953658, 2.86108294, -1.01961067 ], [ 2.41755888, 2.58556378, 0.7722694 ], [ -0.01749223, 2.74732931, -1.27577533 ], [ 1.32497446, 3.79736374, -1.08542663 ], [ 2.79031843, 1.88011672, 1.84888784 ], [ 3.68039216, 2.24322179, 2.36060424 ], [ 2.46460905, 0.24133643, 3.20664228 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33076004, -1.16240322, -0.44141317 ], [ -0.55470526, -0.58017272, -1.86626553 ], [ -1.94165541, -2.52720705, 0.12867254 ], [ -2.9586365, -0.35789883, -0.10511404 ], [ -3.14986986, -3.04939274, 0.58640997 ], [ -1.07031345, -3.17464613, 0.03988356 ], [ -4.264747, -2.22444541, 0.69815648 ], [ -3.21882303, -4.10015068, 0.85690731 ], [ -4.16537958, -0.87790709, 0.35204961 ], [ -5.20885704, -2.62800263, 1.05532084 ], [ -5.03433752, -0.22978952, 0.43835337 ], [ -2.87811818, 0.69320934, -0.36372543 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_905" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7468/MD_1336281410379487617527468.json

null

{"dihedrals": [127.0, 120.0, 35.0], "hash": "13362814103794876175274686784793691105353712189124120779563095169810747453955945141130650925398963175404078910937381275586079228270118975926693825121592395", "id": "MD_1336281410379487617527468"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5029329551229288236214937

5029329551229288236214937684380659662850188495289529921765807365933792669463504856308655642865487958762874652886396360193376547569406308037649903586363619

2025-04-16T16:23:37

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.063174

[ [ 0.00103207, 0.00254171, 0.00226707 ], [ -0.75957283, -0.4263923, -0.58054426 ], [ -0.00006471, -0.0009908, 0.00171069 ], [ -0.00323582, 0.00194993, -0.00268263 ], [ -0.15777214, 0.37306338, 0.07829033 ], [ 2.40688702, 1.62006754, 1.53036045 ], [ -0.23028562, -0.039553, -0.18069233 ], [ -0.00401448, 0.00198501, -0.00072615 ], [ 0.02711322, 0.11229178, -0.00383412 ], [ 0.00084418, -0.00147719, -0.0020689 ], [ -0.00311341, 0.0021557, -0.00002645 ], [ -0.00778649, -0.00043686, -0.00164526 ], [ -0.00042708, -0.00229951, 0.00110394 ], [ -1.64602879, -1.39940166, -0.38034861 ], [ 0.52626243, -0.16402714, -0.56146506 ], [ -0.00271298, 0.00025122, 0.00040255 ], [ 0.00424912, 0.00009917, -0.00211899 ], [ 0.00043369, 0.00008727, 0.00194582 ], [ -0.14825569, -0.08385115, 0.08470502 ], [ -0.00044915, 0.00077932, 0.00298064 ], [ 0.00136197, 0.00078724, -0.00012516 ], [ -0.00199773, 0.00006103, 0.0044003 ], [ 0.00162504, 0.00137911, 0.00386842 ], [ -0.00137551, 0.00101614, 0.00033942 ], [ -0.0022288, 0.00210844, 0.00210887 ], [ -0.00027302, 0.00078883, 0.00187058 ], [ -0.0002145, -0.00298322, -0.00007615 ] ]

[]

null

3.280202

0.310628

null

CO_2725905340310227200610308

272590534031022720061030851865042883595511442736082515219195004613934689532940321642672619342355393925990614164578506440124738760148921718665428776973586

6883342413935902769533734835078564823855075276438124834886290930168097631602868265304183021647815010983203161355636109708019438184085428224607800226591350

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.57724905, 0.1738348, 0.9735366 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.62374046, 0.66961076, 1.76400745 ], [ 1.56695901, -0.88828306, 0.7593582 ], [ 0.7108121, 2.39328961, 0.88934303 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.24033923, 3.28458339, 0.45695478 ], [ 1.69415306, 2.8654963, 1.64559592 ], [ -1.12921629, 2.87525682, 0.20388892 ], [ -0.28057296, 4.13926307, 0.99199271 ], [ 2.63925252, 2.01557028, 2.06292148 ], [ 3.4321485, 2.44751024, 2.67123433 ], [ 3.39678838, 0.00288954, 2.13211068 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32013896, -1.18154875, -0.47987003 ], [ -0.57669368, -0.56571722, -1.86465745 ], [ -1.89126208, -1.78779446, 1.03902429 ], [ -3.00512167, -1.05565739, -0.96771805 ], [ -3.10079513, -2.26627534, 1.53477043 ], [ -0.98271181, -1.88666238, 1.63090514 ], [ -4.26420732, -2.14025747, 0.77857123 ], [ -3.13575176, -2.74281037, 2.51125396 ], [ -4.21644231, -1.53273959, -0.47354625 ], [ -5.20723983, -2.51875307, 1.16478531 ], [ -5.12225549, -1.43522161, -1.06696822 ], [ -2.96360409, -0.58252564, -1.94698517 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1514" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8138/MD_1060291620183698768158138.json

null

{"dihedrals": [175.0, 120.0, 89.0], "hash": "10602916201836987681581386159122480654596334886070063219776988369071573232697256581802748589949346244479081094639397784661751671709158919783097919155350357", "id": "MD_1060291620183698768158138"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5039688971337569416086007

5039688971337569416086007589547171277176505069917557513703123146216655266447818071163036065790606890459492828376237876861328750993316082560258552080561177

2025-04-16T18:40:35

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.102586

[ [ 0.00245698, 0.00005739, 0.00022791 ], [ -0.88418879, -0.31871187, -1.2278299 ], [ 0.00137722, 0.00115013, 0.00051972 ], [ -0.00127162, -0.00448016, -0.00231174 ], [ 0.15215364, 0.2197355, 0.25609515 ], [ 1.63507606, 2.06818476, 1.38932077 ], [ 0.01096592, -0.14770467, -0.15104023 ], [ -0.00072223, 0.00144595, -0.00350085 ], [ 0.09168331, 0.11365991, 0.00546031 ], [ -0.00148444, -0.00469751, 0.00076409 ], [ -0.00149096, 0.00154997, -0.00457828 ], [ -0.00453308, 0.00564905, -0.00630531 ], [ -0.00063269, -0.00030571, 0.0013732 ], [ -1.15260064, -1.22037761, 0.40831888 ], [ 0.19692276, -0.49926251, -0.64739372 ], [ 0.00099089, -0.00008782, -0.00074126 ], [ 0.00435929, 0.00054071, -0.00102507 ], [ -0.00112288, 0.00087042, 0.00142174 ], [ -0.04397385, -0.21738812, -0.03480447 ], [ -0.00117844, -0.00057899, 0.00268443 ], [ 0.00058812, -0.00133349, -0.00080433 ], [ -0.00076079, 0.00002106, 0.00432419 ], [ 0.00141635, 0.0020441, 0.00442305 ], [ -0.00096539, -0.00124284, 0.00012083 ], [ -0.00037348, 0.00017423, 0.00175333 ], [ -0.00168743, 0.00071678, 0.00155298 ], [ -0.0010038, 0.00037137, 0.00197459 ] ]

[]

null

2.980113

0.300434

null

CO_7741780619009169886747741

7741780619009169886747741837207945081724212328242847410366917388532275536709223640555513412719099891575100648758963253177512327411935286212697351429728298

2424196879824947391939044435325681616440850913157548722348935193110960902305623314934239116302804197045378021803611627756040203089545755162267963181688210

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.57480742, 1.14435169, 1.87440623 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.76235091, 1.47870735, 2.53769972 ], [ -0.34669883, 0.9745433, 2.42250223 ], [ 1.80901328, 1.29330896, -0.18914348 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.81968273, 1.20468125, -1.55957565 ], [ 2.93799747, 1.60909522, 0.43949124 ], [ 0.91979467, 1.32190459, -2.00471962 ], [ 2.60181559, 1.66270714, -2.0041409 ], [ 2.90052405, 1.68528173, 1.77619385 ], [ 3.84429856, 1.93818187, 2.25708895 ], [ 1.79304614, 1.57043351, 3.61843737 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33286477, -1.15572758, -0.43054364 ], [ -0.55627536, -0.60652584, -1.86559984 ], [ -2.4119019, -0.76329441, 0.98521683 ], [ -2.49010365, -2.16485975, -0.9557198 ], [ -3.59186123, -1.34214679, 1.44404888 ], [ -1.95445668, 0.04077271, 1.54973715 ], [ -4.22339942, -2.33955359, 0.70615312 ], [ -4.0260757, -1.00314368, 2.38147615 ], [ -3.66926915, -2.74910403, -0.50266317 ], [ -5.14758227, -2.78500402, 1.06550442 ], [ -4.15932621, -3.51483678, -1.09905938 ], [ -2.06766824, -2.48268524, -1.90836313 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_324" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4049/MD_3118149423144062949514049.json

null

{"dihedrals": [79.0, 120.0, 149.0], "hash": "3118149423144062949514049682511205555637169521169937568256302069995154536208092237903250648562404812904618197172444718760553629980417757929085865764533548", "id": "MD_3118149423144062949514049"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4956860459828811950978081

4956860459828811950978081559583623681659701940051808022205237141142411409019895613952037031274722798924297399251864433922423315081100198690743256388247633

2025-04-16T17:26:05

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.140201

[ [ -0.00113896, -0.00119317, 0.00115776 ], [ -1.0442473, -0.35808831, -1.2788892 ], [ 0.00083909, 0.00004598, 0.00145785 ], [ -0.00140352, -0.00235206, -0.00312361 ], [ 0.05174604, 0.15803163, 0.34196453 ], [ 1.55680056, 2.17764905, 1.3737764 ], [ 0.05372103, -0.09098004, -0.13686287 ], [ 0.00113287, 0.00296013, -0.00379745 ], [ 0.07422491, 0.07229738, 0.03169619 ], [ 0.00391019, -0.00254211, -0.00263881 ], [ -0.00190439, 0.00238437, -0.00321551 ], [ -0.00382137, 0.0059458, -0.00465573 ], [ -0.0007926, -0.00235398, 0.00283994 ], [ -1.24479787, -1.32760988, -0.05539362 ], [ 0.83446229, -0.61449167, -0.3321285 ], [ -0.00184382, 0.00291004, -0.00347791 ], [ 0.00256458, 0.00054587, 0.00390726 ], [ 0.00021327, 0.00002827, 0.00215622 ], [ -0.2710862, -0.04087592, 0.05224785 ], [ -0.00064776, 0.0027761, 0.00210794 ], [ 0.00106328, 0.00120823, 0.00185044 ], [ -0.00103134, 0.00187742, 0.00250937 ], [ -0.00085292, 0.00524436, 0.00233158 ], [ -0.00065891, 0.00251001, 0.00067634 ], [ -0.00171969, 0.00142609, 0.00439022 ], [ -0.00065485, 0.00153877, 0.00098133 ], [ -0.00407661, 0.00110766, -0.00186804 ] ]

[]

null

3.008828

0.319397

null

CO_7077999959629175463167005

707799995962917546316700518850936846577498835487720050456228440223902363206311365530417826457231058971153157302819133084898838599833910598111970610258587

1371411563073836291666973686949654844471285171407080310282367054630841696426254985243614607657708443400469871106986142473399983461763203246788513939072159

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.60791772, 0.95769549, 1.87461914 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.78834986, 1.30323587, 2.54571394 ], [ -0.28830834, 0.63458437, 2.39717338 ], [ 1.76008653, 1.46401836, -0.18899334 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.72861863, 1.52568282, -1.56058377 ], [ 2.87925062, 1.79492647, 0.4495383 ], [ 0.8069883, 1.61681277, -1.96553543 ], [ 2.45588001, 2.09154588, -1.97263881 ], [ 2.87708577, 1.70228801, 1.78681557 ], [ 3.81246306, 1.97401835, 2.27395232 ], [ 1.8536112, 1.26030389, 3.62799576 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32471571, -1.16438057, -0.42851261 ], [ -0.54325797, -0.58795556, -1.86721043 ], [ -3.07173734, -0.55727183, -0.40911638 ], [ -1.77374152, -2.37413692, 0.50091093 ], [ -4.22814868, -1.13031788, 0.10783912 ], [ -3.11956654, 0.38103828, -0.9567981 ], [ -4.16203978, -2.3277729, 0.82099681 ], [ -5.18829679, -0.64424333, -0.04713548 ], [ -2.93365056, -2.94903287, 1.01999964 ], [ -5.06970846, -2.77275383, 1.22095246 ], [ -2.87667534, -3.87994392, 1.57907723 ], [ -0.81132927, -2.85847849, 0.65531831 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_438" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4858/MD_1100374959939425695244858.json

null

{"dihedrals": [87.0, 120.0, 233.0], "hash": "11003749599394256952448586438468972830794238550190608020970468312421210505979170552957075216099654479054017940847541501468680931723318341896105637609985111", "id": "MD_1100374959939425695244858"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1073764916941415680503365

10737649169414156805033652262549710278262681628491235702592714814637548252328508074113804576863815613883498010799923315376199077173268059974092936124353923

2025-04-16T20:26:39

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.057114

[ [ -0.00183838, -0.0029356, 0.00103234 ], [ -0.86198574, -0.40446765, -0.54015605 ], [ 0.00033322, 0.00057526, 0.0061869 ], [ -0.00575227, 0.00178739, -0.00446186 ], [ -0.09888789, 0.32197994, 0.03141899 ], [ 2.44810958, 1.66484482, 1.50285855 ], [ -0.23826898, -0.01750408, -0.18267344 ], [ -0.00169196, 0.00552851, 0.00103025 ], [ 0.03989909, 0.10930323, 0.00043918 ], [ 0.00301103, 0.00678586, -0.0029699 ], [ -0.00701091, 0.00035168, 0.00024544 ], [ -0.00749162, 0.00107281, 0.0028574 ], [ -0.00288405, -0.0062242, 0.00690594 ], [ -1.87208642, -1.14102867, -0.6818111 ], [ 0.87636662, -0.51832477, -0.19483307 ], [ -0.00673926, 0.002368, -0.00074322 ], [ 0.00632884, -0.00107273, 0.00545154 ], [ 0.00116817, 0.00035487, 0.00038334 ], [ -0.25732097, -0.03594331, 0.05796966 ], [ -0.0016853, 0.00201233, -0.00041632 ], [ 0.00248358, 0.00008838, -0.00027793 ], [ -0.00151688, 0.00158106, -0.00106573 ], [ -0.00159076, 0.00499886, -0.00206604 ], [ -0.0010078, 0.00156821, -0.0016181 ], [ -0.00291664, 0.00016309, 0.00074283 ], [ -0.00183739, 0.00091624, -0.00141118 ], [ -0.00518692, 0.00122046, -0.00301841 ] ]

[]

null

3.320171

0.328495

null

CO_4698265620704718813587634

4698265620704718813587634331164017719194960088677196469419764290043011530045762499033380884165043333539073413740347842498284405720617356712788992023236460

111862872725779254095014671390457428521129253791305555115052965938420597618681965707884565128436589717229023048864578114892468037362105046684490754243628

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.52294351, 0.1584939, 1.04580542 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.58175335, 0.65384431, 1.81958726 ], [ 1.45412708, -0.91361288, 0.90273889 ], [ 0.75970723, 2.40736742, 0.81651047 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.14825141, 3.31027776, 0.32010632 ], [ 1.75349134, 2.87928059, 1.55880528 ], [ -1.04913711, 2.92302975, 0.07487803 ], [ -0.16370967, 4.1923762, 0.80988583 ], [ 2.65554825, 2.01389368, 2.03613009 ], [ 3.46209242, 2.44559351, 2.62623581 ], [ 3.31893934, -0.02239324, 2.23992395 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31542017, -1.18840013, -0.4789251 ], [ -0.56768582, -0.55734822, -1.86612818 ], [ -3.08820594, -0.68361786, -0.58532487 ], [ -1.75597065, -2.22271286, 0.70615464 ], [ -4.24338456, -1.2251468, -0.03196804 ], [ -3.15333143, 0.12940857, -1.30566843 ], [ -4.15785392, -2.26684682, 0.89170613 ], [ -5.2164953, -0.83793643, -0.32357361 ], [ -2.91333943, -2.76652793, 1.26145544 ], [ -5.06351112, -2.6880258, 1.32070343 ], [ -2.8426352, -3.57796735, 1.981683 ], [ -0.78151872, -2.61223658, 0.99609475 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1490" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5984/MD_7508733628419050195845984.json

null

{"dihedrals": [171.0, 120.0, 245.0], "hash": "7508733628419050195845984283750148105337087908450915472886682319980142798180862802932449737266374187036246691501309533256426211597401505344260418436989172", "id": "MD_7508733628419050195845984"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1073690783133270250530029

1073690783133270250530029557130215756392951118382203400743541610381707715807492268833332754793539020086542552123483186012256848108598236930797458882597656

2025-04-16T17:48:31

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.054845

[ [ -0.00074626, 0.00315017, -0.00050582 ], [ -0.90101686, -0.03621647, -0.84478289 ], [ 0.00166928, 0.00291354, 0.00304717 ], [ -0.00083232, 0.0040353, -0.00318408 ], [ -0.00340119, 0.20984047, 0.01016783 ], [ 1.89452672, 1.79419936, 1.48332377 ], [ -0.07417217, 0.01372052, -0.13388619 ], [ -0.00334365, -0.00190021, 0.00092582 ], [ 0.10618889, 0.02928115, -0.02434821 ], [ -0.00441975, -0.00864088, 0.0012924 ], [ -0.00494263, -0.00051556, -0.00343622 ], [ -0.00739553, 0.00043536, -0.00374991 ], [ -0.00381388, 0.00176658, -2e-7 ], [ -1.22089996, -1.55202302, -0.22233322 ], [ 0.64264358, -0.06716405, -0.27684187 ], [ 0.00628414, -0.00358695, 0.00167457 ], [ 0.00185455, 0.00080662, -0.00944852 ], [ -0.00156862, -0.00043688, -0.00040439 ], [ -0.41280766, -0.38427045, 0.02462828 ], [ -0.00442365, -0.00147935, -0.00149752 ], [ -0.00046717, 0.00006614, -0.00280471 ], [ 0.00050111, -0.00211452, 0.00156345 ], [ -0.00090154, 0.00018027, -0.00258298 ], [ -0.00501094, -0.00135016, -0.00223737 ], [ -0.00269869, -0.00180148, 0.00144864 ], [ -0.00101084, -0.00139451, 0.0021695 ], [ 0.00020504, 0.00249901, 0.00180267 ] ]

[]

null

3.001438

0.298541

null

CO_9504893438197634136314160

9504893438197634136314160466509094834136304550924347891729923306890940823438378040269942609792593002808827102453879204872315109937020341225099758770344299

7322043784020532568982998754487260518633463317744662387612240474721875157547131484097832422611156911475514450401674238767305465437953390110839310273978504

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.96151507, 0.41094695, 1.67719416 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.10564002, 0.84289835, 2.35928828 ], [ 0.36380359, -0.3987597, 2.0758351 ], [ 1.39694374, 2.11848945, 0.05320513 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.04913432, 2.7589278, -1.11080534 ], [ 2.47721165, 2.54131382, 0.70441607 ], [ 0.07803249, 2.66964911, -1.37666911 ], [ 1.46096125, 3.67375827, -1.22192472 ], [ 2.82115801, 1.90025552, 1.82723519 ], [ 3.7186509, 2.26745841, 2.32297305 ], [ 2.41707841, 0.36538235, 3.28270113 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33100619, -1.15481624, -0.43025423 ], [ -0.54943664, -0.58481578, -1.86587883 ], [ -3.00993144, -1.2037169, -0.96728153 ], [ -1.86980548, -1.5969199, 1.11449031 ], [ -4.20541413, -1.63604576, -0.39676185 ], [ -2.98773961, -0.87466591, -2.00451424 ], [ -4.23327048, -2.04620643, 0.93251883 ], [ -5.11574541, -1.6507772, -0.99088128 ], [ -3.06106125, -2.03216887, 1.68669619 ], [ -5.1650527, -2.38237256, 1.38007674 ], [ -3.07656904, -2.36517644, 2.72159732 ], [ -0.95831175, -1.63265932, 1.70088616 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_896" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7206/MD_9416078224126388773207206.json

null

{"dihedrals": [123.0, 120.0, 281.0], "hash": "9416078224126388773207206299175695008374373439902724600662074299737989026249945965586682515262871741590985952134122641443513272083400353884791084141007560", "id": "MD_9416078224126388773207206"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1072976625421013412939809

10729766254210134129398093177923353801500692101045288809989326393429839435403278793309696783697868874571444617395290537250372995327401272369993376840863248

2025-04-16T16:33:13

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.132467

[ [ 0.00063211, 0.00024228, -0.00159923 ], [ -1.28042396, -0.06356946, -0.81585212 ], [ 0.00263451, -0.00047938, 0.00033799 ], [ -0.0040768, 0.00111928, -0.00150771 ], [ 0.05460357, 0.0718588, 0.04734714 ], [ 2.04546731, 1.75814854, 1.18119686 ], [ 0.05353138, 0.00073058, 0.07425827 ], [ -0.00408505, -0.0009659, 0.00397942 ], [ -0.07008437, 0.21123225, 0.05569117 ], [ -0.00162332, 0.00621438, 0.00225823 ], [ -0.00421576, -0.00255363, 0.00162378 ], [ -0.00695558, -0.00533009, 0.0016136 ], [ 0.00288123, -0.00001604, -0.00265643 ], [ -1.11404772, -1.25309196, 0.1494326 ], [ 0.57397666, -0.84508437, -0.84493425 ], [ -0.0036297, 0.00235817, -0.00014221 ], [ 0.00664065, 0.00132406, 0.00422594 ], [ -0.00057438, -0.00131807, -0.00063281 ], [ -0.24633845, 0.11704312, 0.12401059 ], [ 0.00045173, -0.0001283, 0.00265711 ], [ 0.0000311, 0.00165475, -0.00050608 ], [ -0.00229695, 0.00237667, 0.0019605 ], [ 0.00276205, -0.00112312, 0.00416046 ], [ -0.00020805, 0.00268372, 0.00325836 ], [ -0.00352434, 0.00050103, 0.00215279 ], [ -0.00076107, -0.00021261, 0.00305453 ], [ -0.00076682, -0.00361468, 0.00461152 ] ]

[]

null

2.944529

0.306664

null

CO_3573212201509309704578203

3573212201509309704578203510688244391217887268221688828112343077352568225991559437979262696261460960354835036992466122695138418269911626245142143175593400

6313394079557311811219823116592830038520489241897662109918045247561441133761984906765836936059956419832893161014426558658410175177495850558375220213328194

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.91749928, 0.96470349, 0.09330821 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.91795434, 1.33853629, 0.99946685 ], [ 2.15718887, 0.62792435, -0.91248425 ], [ 0.30315068, 1.49089742, 1.80553844 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -1.01271981, 1.59751462, 2.18391741 ], [ 1.25433938, 1.84349525, 2.66683227 ], [ -1.65806756, 1.02110334, 1.66145276 ], [ -1.16287562, 1.65942102, 3.17987943 ], [ 2.52730209, 1.76724932, 2.25694302 ], [ 3.2737755, 2.06622514, 2.99140157 ], [ 3.96729848, 1.29732907, 0.72649157 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.3293157, -1.15666405, -0.42313126 ], [ -0.5556761, -0.60355138, -1.86525904 ], [ -2.03769022, -1.38149608, 1.15305433 ], [ -2.80059976, -1.63651412, -1.11452577 ], [ -3.21420406, -1.96492629, 1.61215079 ], [ -1.260934, -1.10065681, 1.86207119 ], [ -4.19065681, -2.38149126, 0.70796681 ], [ -3.3634743, -2.11297093, 2.67882949 ], [ -3.97953546, -2.22375745, -0.65771008 ], [ -5.10718837, -2.84003344, 1.06998312 ], [ -4.72972667, -2.56074415, -1.3688531 ], [ -2.63556298, -1.51273815, -2.18310956 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2319" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8225/MD_2164016682749745454858225.json

null

{"dihedrals": [239.0, 120.0, 119.0], "hash": "2164016682749745454858225548217713214788022515071557468472590532198982008697650781038779990208018796827651998275433847080459511316629473631411444795804926", "id": "MD_2164016682749745454858225"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5058159222944523818875782

5058159222944523818875782642247909437164572811002836643504504479615286984712347915089410073752196011743001076115579171589872345835214597737617997859136754

2025-04-16T17:52:48

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.162126

[ [ 0.00087492, 0.00182577, 0.00170145 ], [ -0.96161848, 0.00537708, -1.07662131 ], [ 0.0012009, -0.00087014, 0.00061089 ], [ -0.00413169, -0.00156671, -0.00008272 ], [ -0.09781417, 0.07131294, 0.13019272 ], [ 2.08371598, 1.62720886, 1.47650415 ], [ -0.10443453, -0.04373946, 0.01116159 ], [ -0.00400684, -0.0011634, 0.00171167 ], [ 0.0027383, 0.0650725, 0.01977082 ], [ 0.0005275, -0.00042327, -0.00259151 ], [ -0.00471618, -0.00157369, 0.00264616 ], [ -0.00800971, -0.00390573, 0.00146561 ], [ 0.00134047, -5.2e-7, -0.0017706 ], [ -1.36117673, -1.46726144, -0.26321086 ], [ 0.58698493, -0.21235204, -0.43998355 ], [ -0.00024219, 0.00000583, -0.00163619 ], [ 0.00198722, 0.00153796, -0.00096109 ], [ -0.00174445, 0.00090884, -0.00038417 ], [ -0.11903503, -0.04602621, 0.14326736 ], [ -0.00223611, 0.00161277, 0.00014642 ], [ 0.00011252, 0.00091039, 0.00021002 ], [ -0.00418989, 0.00085248, -0.00019898 ], [ -0.00184855, 0.00290868, -0.00186847 ], [ -0.0004542, -0.00005941, 0.0010251 ], [ -0.00186027, 0.00124375, 0.00172629 ], [ -0.00099272, 0.00072609, -0.00053807 ], [ -0.000971, -0.00256194, -0.00229275 ] ]

[]

null

3.028159

0.291311

null

CO_1208034556090034851335320

12080345560900348513353206963822241004125867669530048327797249583738951956282396639106287628538994858709703323975661461871894590413280277709369940536918124

5597918562817068375615249086066314919548117546415597708926588609598825573388407892541649067820114350821250311015553043143280016485649834717330697639186394

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.88372529, 0.54687845, 0.33873023 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.89497616, 0.9933058, 1.20003173 ], [ 2.11293445, -0.16414724, -0.44995572 ], [ 0.37811082, 2.01750857, 1.49511829 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.86858142, 2.58443484, 1.59712867 ], [ 1.33476666, 2.43549698, 2.31697814 ], [ -1.62459829, 2.03093864, 1.21795399 ], [ -1.04830456, 3.04016348, 2.47960531 ], [ 2.56406175, 1.92629249, 2.16467188 ], [ 3.31653211, 2.29718776, 2.85884558 ], [ 3.91020996, 0.62180496, 1.10612926 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.30874656, -1.17390021, -0.41318104 ], [ -0.53606058, -0.59310113, -1.86544703 ], [ -3.02628787, -1.15824479, -0.94380856 ], [ -1.83431377, -1.71266197, 1.07287894 ], [ -4.20102141, -1.65897231, -0.38730751 ], [ -3.0311663, -0.74767384, -1.95181829 ], [ -4.1920448, -2.18652803, 0.90125823 ], [ -5.12377669, -1.64110688, -0.96181621 ], [ -3.00629667, -2.21235643, 1.6327586 ], [ -5.10761997, -2.58168125, 1.33405419 ], [ -2.99427462, -2.62866486, 2.63706958 ], [ -0.90618161, -1.73441692, 1.64216608 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1995" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6100/MD_1166880807384348064166100.json

null

{"dihedrals": [211.0, 120.0, 275.0], "hash": "11668808073843480641661008862438216532886976096476756320746028922275390530540041759688956986698076655869250941277942246507998011046208455883241905845859008", "id": "MD_1166880807384348064166100"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5069035741463240985469010

5069035741463240985469010160564686588598315349579334639276538483030116445467769766792861136045424777959761651822917610049553322263732014385168766908007520

2025-04-16T22:04:30

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.075229

[ [ -0.00175199, -0.00271656, 0.00125032 ], [ -0.97703858, -0.36790233, -0.48661612 ], [ -0.00012003, -0.00018611, 0.00563949 ], [ -0.00445964, 0.00110507, -0.0050786 ], [ -0.05887379, 0.25454918, 0.01358192 ], [ 2.51159347, 1.64946795, 1.3874573 ], [ -0.21347126, -0.00256137, -0.18653418 ], [ -0.0013434, 0.00602209, 0.00002496 ], [ 0.05569285, 0.11510957, -0.00273143 ], [ 0.00319042, 0.00660385, -0.00296495 ], [ -0.00582342, 0.0017412, 0.00050233 ], [ -0.00722476, 0.00141179, 0.00221184 ], [ -0.00376998, -0.00548617, 0.00732061 ], [ -1.65671536, -1.25480483, -0.41027543 ], [ 0.5620027, -0.39870677, -0.36356384 ], [ -0.00678542, 0.00170149, -0.00063378 ], [ 0.00664434, -0.00108436, 0.00537357 ], [ 0.0008649, 0.00111044, -0.00057263 ], [ -0.2097089, 0.00676641, 0.02344633 ], [ 0.00032548, -0.00180361, 0.00189037 ], [ 0.00064882, 0.001351, -0.00200689 ], [ 0.0011436, -0.00072315, 0.00183411 ], [ 0.00341486, -0.00284498, 0.00137217 ], [ 0.00140562, -0.00135722, 0.00157291 ], [ -0.00132018, -0.00041858, 0.00371799 ], [ 0.0013433, -0.00078022, 0.00255879 ], [ 0.00013634, -0.00556378, 0.00122283 ] ]

[]

null

3.309665

0.308935

null

CO_5994439843816453308112160

5994439843816453308112160991717152604666047924781248211052544830324626624009832038425594028150349358900377325434313116861241108053805216129945000828412523

13110589082640936496982820950031648763566377719920327151023974910001124209195549387260338627586720640296158912755338328608205645079601384501778775288653533

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.45884249, 0.14745859, 1.12418846 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.52484959, 0.63814935, 1.89072767 ], [ 1.32452153, -0.9258895, 1.0487692 ], [ 0.81019078, 2.41545327, 0.74385009 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.05320982, 3.32470675, 0.18362641 ], [ 1.81118896, 2.88311845, 1.47916691 ], [ -0.96531612, 2.96039417, -0.05518612 ], [ -0.04005373, 4.23289354, 0.62325626 ], [ 2.66108312, 2.00468638, 2.0245618 ], [ 3.47699537, 2.43209106, 2.60485945 ], [ 3.21780999, -0.04426628, 2.37187435 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32541822, -1.18237123, -0.4894155 ], [ -0.57886001, -0.5578985, -1.86563386 ], [ -1.87706085, -2.4336526, 0.39147691 ], [ -3.01712648, -0.44618519, -0.33782517 ], [ -3.07912035, -2.95004634, 0.87367727 ], [ -0.96045911, -3.01317146, 0.49243803 ], [ -4.25148655, -2.21270832, 0.74815425 ], [ -3.09726848, -3.92720979, 1.34975074 ], [ -4.21767201, -0.95774643, 0.1410344 ], [ -5.19061379, -2.61236428, 1.12220865 ], [ -5.13214305, -0.37839319, 0.03894463 ], [ -2.9908603, 0.53421759, -0.80719863 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1407" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8479/MD_6189369071331609780468479.json

null

{"dihedrals": [167.0, 120.0, 47.0], "hash": "6189369071331609780468479368989644900148691316549490214492446561804042679529061384357628922080660644050541393605417537986591040303494647540263862899944787", "id": "MD_6189369071331609780468479"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5053171580956220578629283

5053171580956220578629283708359148648568801350051920421399884632297930848805034498618496288582373196784755977119710907014574156631784656462140343849047376

2025-04-16T22:03:29

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.046455

[ [ -0.00156629, -0.00140656, 0.00185366 ], [ -1.03942749, -0.53445834, -1.45503535 ], [ 0.0011468, -0.00078054, 0.00205693 ], [ -0.00170416, -0.00605276, -0.00172334 ], [ 0.16983674, 0.36312219, 0.47009741 ], [ 1.5819215, 2.18039146, 1.43757647 ], [ 0.1956077, -0.08774078, -0.25111667 ], [ 0.00278823, 0.00052286, -0.00468886 ], [ 0.2220431, 0.1911915, -0.04082117 ], [ 0.00488684, -0.00594938, -0.001025 ], [ -0.00074576, 0.00071818, -0.00426909 ], [ -0.00137869, 0.00437856, -0.00717092 ], [ -0.00118098, -0.0037926, 0.00477709 ], [ -1.39650916, -1.59584536, 0.47763385 ], [ 0.44064682, -0.47523499, -0.81475857 ], [ -0.00421072, 0.00284068, -0.00161356 ], [ 0.00458972, -0.00025759, 0.00481666 ], [ -0.00050842, 0.00045375, -0.0008177 ], [ -0.17681364, -0.04094544, 0.16657445 ], [ 0.00037129, 0.00199682, 0.0017779 ], [ 0.00143787, 0.00154454, -0.00177455 ], [ -0.00028581, 0.00112998, 0.00205035 ], [ 0.00094612, 0.0040089, 0.00368415 ], [ 0.00086185, 0.00112219, 0.00219188 ], [ -0.00184702, 0.00005846, 0.00207523 ], [ 0.00028802, -0.00060295, 0.00265129 ], [ -0.00119446, -0.00041278, 0.00499748 ] ]

[]

null

3.053393

0.359576

null

CO_3514911470703034796802109

3514911470703034796802109057296494790439392269485357400061412592455292415274365463200393541925895215823962766767780921158962038841531700787286591071942461

12894499521222534410326202295567490679950530549285116596264934772770923751022440402986455868078947392174014546583383645983195951903527167940397934860827940

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.51140421, 1.46509988, 1.80577279 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.70355005, 1.76501954, 2.47830737 ], [ -0.46390199, 1.56366482, 2.27450127 ], [ 1.86395556, 0.94849236, -0.12904987 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.92104558, 0.55693351, -1.4441451 ], [ 2.99417494, 1.22619942, 0.51287361 ], [ 1.07354477, 0.70677323, -1.9742238 ], [ 2.7818041, 0.80114389, -1.91258142 ], [ 2.89821854, 1.61458813, 1.79282013 ], [ 3.84407309, 1.82969316, 2.28739539 ], [ 1.69605173, 2.10456623, 3.50884935 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32797786, -1.16218963, -0.43571819 ], [ -0.56758541, -0.61112817, -1.86557954 ], [ -2.12467996, -1.18549704, 1.15041819 ], [ -2.74459912, -1.75138378, -1.10702348 ], [ -3.30887965, -1.74844908, 1.61252738 ], [ -1.41655902, -0.74974558, 1.85223256 ], [ -4.21607178, -2.31395076, 0.71617121 ], [ -3.52660359, -1.75108121, 2.67776619 ], [ -3.93313514, -2.31573187, -0.64542556 ], [ -5.14138397, -2.75154302, 1.08229439 ], [ -4.63747296, -2.75267516, -1.34925142 ], [ -2.52410883, -1.74795286, -2.17304804 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_120" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4188/MD_3975902067312836806314188.json

null

{"dihedrals": [63.0, 120.0, 125.0], "hash": "3975902067312836806314188170413663468212912270331296437482977943957298637698194603204228360787298427388746751863161881896786321210028837793220200639160120", "id": "MD_3975902067312836806314188"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5033653369402515055027174

5033653369402515055027174001851421161306612516024776222149771458217416983349175956974457329781985457226053392701212280885948129767888086393125903767537285

2025-04-17T18:26:41

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,660.918259

[ [ -0.00074718, -0.00378448, -0.00410096 ], [ -1.27015632, -0.02735411, -0.85006409 ], [ -0.00311283, -0.00339986, -0.00301117 ], [ 0.00772388, -0.00108965, -0.00115643 ], [ 0.07759328, 0.07103599, 0.04169247 ], [ 2.13070085, 1.68863742, 1.18514023 ], [ 0.04762166, 0.13094316, 0.05793915 ], [ 0.00076205, 0.00099951, 0.00308804 ], [ -0.01779152, 0.52342063, 0.07246927 ], [ -0.00270525, 0.00483854, 0.00727199 ], [ 0.00101218, -0.00047058, -0.00119594 ], [ 0.00011409, -0.00024172, 0.00326761 ], [ 0.00018247, -0.00378064, 0.00166389 ], [ -1.37936757, -0.91932387, 0.11421971 ], [ 0.80759112, -1.75561212, -0.0434927 ], [ -0.0041145, 0.00346735, -0.00435875 ], [ 0.00264456, 0.0008412, 0.00764131 ], [ 0.00181317, -0.00109694, -0.00236337 ], [ -0.40668922, 0.30565161, -0.58690119 ], [ 0.00330304, -0.00486063, 0.00056001 ], [ 0.00286106, -0.00528462, 0.00050026 ], [ -0.00080655, -0.0035453, 0.00146024 ], [ -0.00337706, 0.00107631, -0.00316532 ], [ -0.00210872, 0.00608893, -0.0005787 ], [ -0.00035233, -0.00733951, 0.0030925 ], [ 0.00621657, -0.00189744, 0.00312348 ], [ 0.00118907, 0.00208081, -0.00274153 ] ]

[]

null

2.965795

0.361596

null

CO_6869835785407363843460487

6869835785407363843460487644375686580760193006021869634331803134219554265301078829033812592503520523502505983473192817158356127793618316187517788819874886

11656390369033109483090505226820107189932814358027451935457388564929803397260011404591795095009680891302525195179841033548645232963724399339419191030950643

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.9199799, 0.89777969, 0.1193917 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.92068504, 1.28103479, 1.02130853 ], [ 2.16098968, 0.50330058, -0.86481859 ], [ 0.30258397, 1.57383178, 1.77367826 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -1.01330004, 1.75312337, 2.12347368 ], [ 1.25308998, 1.93324666, 2.63175351 ], [ -1.67368891, 1.17465726, 1.6225181 ], [ -1.17750278, 1.88929059, 3.10982749 ], [ 2.52834233, 1.78701465, 2.24903651 ], [ 3.27395171, 2.09352611, 2.98084561 ], [ 3.97142726, 1.18906619, 0.76646252 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31970657, -1.16390052, -0.41133187 ], [ -0.54614932, -0.60908361, -1.86567185 ], [ -2.20164977, -1.07321159, 1.13187627 ], [ -2.49010365, -2.16485975, -0.9557198 ], [ -3.28953285, -1.76902747, 1.64954553 ], [ -1.59321089, -0.4999704, 1.81804943 ], [ -4.00451606, -2.65551858, 0.84956836 ], [ -3.5549743, -1.64252787, 2.69642981 ], [ -3.58062032, -2.87221628, -0.45587418 ], [ -4.85672542, -3.19679912, 1.25175465 ], [ -4.08959259, -3.59709174, -1.0862859 ], [ -2.1704011, -2.35056414, -1.98090092 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2274" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0829/MD_1170627486246818911120829.json

null

{"dihedrals": [235.0, 120.0, 149.0], "hash": "11706274862468189111208292852686194793686089931807683300699018701128212447541079789812243569870162550558100390438094264098116676286022492550733315561657209", "id": "MD_1170627486246818911120829"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5033133425168023640945526

5033133425168023640945526775267885429154972940203521583751804130754885163295183654952968412379337997186416475915250581485697604881598778231405988964493904

2025-04-16T16:55:04

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.0912

[ [ -0.00079024, -0.00130111, 0.001143 ], [ -0.80218651, -0.27348788, -1.09544859 ], [ 0.00115236, 0.00152319, 0.00088068 ], [ -0.00061624, -0.00377751, -0.00375317 ], [ 0.10498356, 0.19749897, 0.14179828 ], [ 1.66407673, 2.00644376, 1.43155514 ], [ -0.01683541, -0.09187872, -0.13724045 ], [ 0.00155442, 0.00332817, -0.00429274 ], [ 0.07052815, 0.05971587, 0.01826924 ], [ 0.00440514, -0.00189631, -0.00305231 ], [ -0.00159757, 0.00367316, -0.00318314 ], [ -0.00382587, 0.00715225, -0.00333301 ], [ -0.00081292, 0.00064689, 0.00271022 ], [ -1.0945498, -1.23341761, 0.39922612 ], [ 0.08598908, -0.42121444, -0.7210884 ], [ -0.00301935, 0.002357, -0.00223895 ], [ 0.00381777, 0.00035508, 0.00412682 ], [ -0.00112635, 0.00011848, -0.00120692 ], [ -0.00966415, -0.25686192, -0.04186484 ], [ -0.00034463, 0.0009479, 0.00187916 ], [ -0.00034619, 0.0000254, -0.00127533 ], [ 0.00044162, -0.00107145, 0.00228098 ], [ 0.0001973, 0.00276347, 0.00285866 ], [ 0.00094092, -0.0001162, 0.00211377 ], [ -0.00048827, -0.00135775, 0.00262557 ], [ -0.00069652, -0.0005652, 0.00221309 ], [ -0.001187, 0.00039652, 0.00429712 ] ]

[]

null

2.97394

0.287112

null

CO_1295341512722212978117657

12953415127222129781176578120563443135396451285460354084983167622992375715269672326355446773622907938812659050862906577814782828142402364715218745006705376

3215592520643210487096675240432657714801989567763719773742364076962159546905183945997106885767577950861859007246735710097394640097584476666191421262093722

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.66323101, 0.88797965, 1.87068499 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.84519349, 1.24510393, 2.53141801 ], [ -0.1834769, 0.49667552, 2.42468559 ], [ 1.73063141, 1.54748568, -0.18130556 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.67368261, 1.68271587, -1.54678081 ], [ 2.85370441, 1.89100172, 0.44432035 ], [ 0.74248935, 1.75855484, -1.93255347 ], [ 2.37142945, 2.29903758, -1.9366175 ], [ 2.89692044, 1.729289, 1.77223308 ], [ 3.83470559, 2.01162182, 2.24844773 ], [ 1.93706167, 1.1416136, 3.6075872 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33496024, -1.15254625, -0.42972209 ], [ -0.55558449, -0.60296734, -1.86550969 ], [ -2.37077786, -0.82684306, 1.02491052 ], [ -2.55693019, -2.07072452, -1.01103855 ], [ -3.56274383, -1.3893033, 1.47181118 ], [ -1.87944459, -0.07538605, 1.6311433 ], [ -4.25493919, -2.30166377, 0.67983106 ], [ -3.96034243, -1.10093599, 2.44184682 ], [ -3.75012426, -2.63781386, -0.57180467 ], [ -5.1892782, -2.73307983, 1.02977369 ], [ -4.28976755, -3.33014884, -1.21335908 ], [ -2.17494648, -2.32974827, -1.99790863 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_473" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4332/MD_9476086967560194801254332.json

null

{"dihedrals": [91.0, 120.0, 143.0], "hash": "9476086967560194801254332551691949715307416343030172055035078430606220070984671643349803890106305336784347150652817832844578855695160340621177722307421188", "id": "MD_9476086967560194801254332"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5031821999334135906048358

503182199933413590604835893838127105804741466526074259075101067834108389415197922569529829196490246440740496068829522085134495962953061112365398956461536

2025-04-16T19:05:56

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.054582

[ [ 0.00127794, 0.00239266, 0.00179097 ], [ -0.54481727, -0.2069694, -0.91998752 ], [ -0.00021954, -0.00064626, 0.00068638 ], [ -0.00359906, 0.00008057, 0.00042034 ], [ -0.18263196, 0.21065937, 0.18526538 ], [ 2.62005336, 1.45294546, 1.28294323 ], [ -0.2905317, -0.01805804, -0.10155613 ], [ -0.00421278, 0.00097475, 0.00069259 ], [ 0.02286085, 0.15101388, -0.02158395 ], [ 0.00051039, -0.0009199, -0.00190186 ], [ -0.00355544, 0.00098454, 0.00218449 ], [ -0.00737449, -0.00120533, 0.00051889 ], [ 0.0005594, -0.00074463, -0.00051515 ], [ -1.77588383, -0.87292084, 0.00135612 ], [ 0.21318535, -0.49530549, -0.35544481 ], [ -0.00161392, 0.00004567, -0.00178071 ], [ 0.00230276, 0.00051222, -0.00178095 ], [ -0.00152248, 0.00068967, 0.00086105 ], [ -0.03926468, -0.22358999, -0.08267583 ], [ -0.00146202, 0.00005643, 0.00088273 ], [ -0.0004807, -0.00030615, 0.00048156 ], [ -0.0024118, 0.00046018, 0.00302754 ], [ -0.00090636, 0.00276899, 0.00126771 ], [ 0.00060409, -0.00211174, 0.00101765 ], [ -0.0002275, -0.00114833, 0.0022331 ], [ -0.00029219, -0.00006363, 0.00111015 ], [ -0.00034642, 0.00040535, 0.00048702 ] ]

[]

null

3.259091

0.298612

null

CO_9398593456016493888369848

9398593456016493888369848534059806166125901231255600215734789750675736347775445841794557237411703757252701613354664471025198959213531509679544987194002290

5331764818697936098827089620467590420573883521697941536040909152258777621535558154831989192006999101408271328914314888287411229229545089639348157426600984

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.73931402, 0.272664, 0.70285319 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.76898214, 0.7615582, 1.51839793 ], [ 1.87462478, -0.69813794, 0.24121191 ], [ 0.57599367, 2.31593406, 1.10533161 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.49447864, 3.14143026, 0.86305475 ], [ 1.54423256, 2.77916883, 1.88569024 ], [ -1.343204, 2.67206085, 0.57836086 ], [ -0.60445567, 3.88545864, 1.53622626 ], [ 2.62074117, 2.01021548, 2.08512247 ], [ 3.39212094, 2.43052295, 2.72810084 ], [ 3.66111617, 0.16841376, 1.69102322 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.29580808, -1.19707335, -0.43945013 ], [ -0.54966903, -0.58196094, -1.86538573 ], [ -2.77427582, -0.427917, 0.49260973 ], [ -2.09547108, -2.53355664, -0.42690891 ], [ -3.94120494, -1.02084771, 0.97088909 ], [ -2.58812795, 0.62388023, 0.67851056 ], [ -4.19024602, -2.37092538, 0.7490945 ], [ -4.65980041, -0.41923469, 1.5221318 ], [ -3.25860547, -3.13059589, 0.04589157 ], [ -5.10205192, -2.82918923, 1.12337415 ], [ -3.43601992, -4.18847143, -0.13153436 ], [ -1.37096586, -3.13583559, -0.97509325 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1680" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0363/MD_5193296200016232125940363.json

null

{"dihedrals": [187.0, 120.0, 185.0], "hash": "519329620001623212594036393993386061702155348312047218207786046224491022842879293212720016607599198537392617713192243594174048372300818449615053957858638", "id": "MD_5193296200016232125940363"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5036490456895245709119412

503649045689524570911941269152096002184362721014186014229526945642693414254357264377658308359863772567434874477473128416688826984589071795612798334585055

2025-04-17T18:37:27

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.175482

[ [ 0.00060408, 0.00171411, 0.00083625 ], [ -1.02454995, -0.18993497, -1.12877107 ], [ -0.00111879, 0.00170685, 0.00147025 ], [ -0.00314703, -0.00017431, -0.00141757 ], [ -0.02053589, 0.06207763, 0.24229303 ], [ 1.96252785, 1.86545041, 1.14225325 ], [ 0.02755878, 0.02244712, -0.09235099 ], [ -0.00208039, 0.0019247, -0.00147826 ], [ 0.09842556, 0.01417442, 0.00105442 ], [ -0.0007049, -0.00303173, -0.00039956 ], [ -0.00323152, 0.00226711, -0.00176236 ], [ -0.00622568, 0.00410187, -0.00243428 ], [ -0.00303771, 0.00095627, 0.00251999 ], [ -1.2964802, -0.97968041, 0.25187025 ], [ 0.37366264, -0.57601639, -0.3832136 ], [ 0.00137107, 0.00010466, -0.00285129 ], [ 0.00135236, 0.00103838, -0.00127371 ], [ -0.00171645, 0.00082369, 0.00108115 ], [ -0.09422441, -0.23192709, -0.03507209 ], [ -0.00118143, -0.0013355, 0.00054483 ], [ -0.00108639, -0.00077529, 0.00074275 ], [ -0.00260876, 0.00177137, 0.0024601 ], [ -0.00023263, 0.00259696, 0.00189673 ], [ -0.0001191, -0.00170107, 0.00049578 ], [ -0.00161822, -0.00084664, 0.00043861 ], [ -0.00066793, 0.00112363, -0.00006472 ], [ -0.00093496, 0.00114422, 0.00113211 ] ]

[]

null

2.938735

0.283824

null

CO_1027180663045714785989313

10271806630457147859893137999067741564088177399768197491297700616259028466632289412695824453004813022949645978812604438511074241428857063632781489188767316

4125342543306383857401694354854663683990313090145408817844281107561969225956356849324648663239761937402842047167417591258526837997891409864859990436796045

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.81308695, 0.53595128, 1.76577077 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.97294339, 0.92952095, 2.4456276 ], [ 0.08826113, -0.14644184, 2.20383578 ], [ 1.53961735, 1.92999654, -0.06896532 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.31649636, 2.40318392, -1.33875419 ], [ 2.63457941, 2.31208472, 0.58298749 ], [ 0.35229208, 2.38329926, -1.64142185 ], [ 1.8428866, 3.23110189, -1.5760662 ], [ 2.83547002, 1.80653793, 1.80762342 ], [ 3.74851894, 2.133605, 2.30303792 ], [ 2.19199368, 0.56260143, 3.44303223 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32654328, -1.16070616, -0.42554661 ], [ -0.54730137, -0.59286482, -1.86635379 ], [ -2.76930774, -0.41983005, 0.49047491 ], [ -2.09547108, -2.53355664, -0.42690891 ], [ -3.93624493, -1.01107943, 0.97268264 ], [ -2.5766324, 0.63410742, 0.6601144 ], [ -4.18539847, -2.36251786, 0.75751446 ], [ -4.6551328, -0.40702543, 1.52108452 ], [ -3.25758477, -3.12703033, 0.05322039 ], [ -5.0959945, -2.81898252, 1.13724101 ], [ -3.4383336, -4.18538093, -0.11873591 ], [ -1.37227083, -3.13670806, -0.97552405 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_730" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1425/MD_1599370791751768103501425.json

null

{"dihedrals": [111.0, 120.0, 185.0], "hash": "1599370791751768103501425176230823286139168492585716102892703185501211201071844570628837609222922757330559420657522385008917643908391634484484667516975651", "id": "MD_1599370791751768103501425"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1075189352685358840521527

10751893526853588405215275171947580212716375162493667146522006661565540064616306622573834160962674046957724525678734272435376281402209468356630336116128885

2025-04-16T18:35:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.157554

[ [ 0.00072685, -0.00056016, -0.00195347 ], [ -0.95709786, 0.00633065, -1.06433707 ], [ 0.00123989, 0.00062569, 0.00174618 ], [ -0.00409757, 0.00086545, -0.00140852 ], [ -0.09996804, 0.06923163, 0.12249915 ], [ 2.07646161, 1.62990117, 1.45899981 ], [ -0.11113117, -0.04270279, 0.01100593 ], [ -0.0032438, 0.00035882, 0.0043312 ], [ 0.00374382, 0.06330051, 0.01732333 ], [ -0.00018427, 0.00486231, 0.00117447 ], [ -0.00453195, -0.00267612, 0.00122857 ], [ -0.00585833, -0.00363532, 0.00416792 ], [ 0.00297511, -0.00051519, -0.00243953 ], [ -1.18068294, -1.59706247, 0.00994712 ], [ 0.45630609, -0.04393226, -0.67345089 ], [ -0.00284052, 0.00150202, -0.00420237 ], [ 0.00093271, 0.00207146, 0.00420338 ], [ -0.00006828, 0.00081187, 0.00017962 ], [ -0.17318951, -0.08409275, 0.09367276 ], [ -0.00022152, 0.00049419, 0.0021781 ], [ -0.00006356, 0.00126709, -0.00015887 ], [ 0.00051525, -0.00035404, 0.00235108 ], [ 0.00187533, 0.00102804, 0.0041499 ], [ 0.00078178, -0.00069684, 0.0017953 ], [ -0.00199001, -0.00066031, 0.00199647 ], [ 0.00036186, -0.00194148, 0.00222489 ], [ -0.00075097, -0.00382115, 0.00277554 ] ]

[]

null

3.016115

0.292265

null

CO_7977190967016868195890957

7977190967016868195890957317937401171609716913386131521482734516135242285368455997066611007745204361717376880406993252839726419142527127384789870020082889

1404642010588650471749896879782008333939876666800573176089789633503146908650179292021066338176970949133525378845412296714206503537428224015210742283805560

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.88374763, 0.54654659, 0.33993016 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.89474665, 0.99332963, 1.20120183 ], [ 2.11347318, -0.16577871, -0.44740706 ], [ 0.37811082, 2.01750857, 1.49511829 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.86858142, 2.58443484, 1.59712867 ], [ 1.33446128, 2.43598005, 2.31695793 ], [ -1.62459829, 2.03093864, 1.21795399 ], [ -1.04842941, 3.03784766, 2.48067111 ], [ 2.56376983, 1.9269281, 2.1651813 ], [ 3.31609712, 2.29845, 2.85903519 ], [ 3.90985501, 0.62145292, 1.10795294 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31390762, -1.17071174, -0.41866568 ], [ -0.54369202, -0.59390404, -1.86502515 ], [ -1.89149161, -1.77235581, 1.04620662 ], [ -3.00512167, -1.05565739, -0.96771805 ], [ -3.10391825, -2.23607958, 1.54948499 ], [ -0.98062672, -1.8718321, 1.63443232 ], [ -4.2683832, -2.1087405, 0.79464957 ], [ -3.14051948, -2.70207568, 2.53099454 ], [ -4.21928584, -1.51692452, -0.46513412 ], [ -5.21361056, -2.47406551, 1.18808834 ], [ -5.12618632, -1.41787925, -1.05667735 ], [ -2.96192122, -0.59211147, -1.95149397 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1964" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5142/MD_8787885201231994856915142.json

null

{"dihedrals": [211.0, 120.0, 89.0], "hash": "8787885201231994856915142923840938005896445261222563960360788463569905463807943118148948024437130449211081830079531145303361611132469582411346914736311081", "id": "MD_8787885201231994856915142"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5081919734694836968015103

5081919734694836968015103951243623804478634594800994091633531767351919291003088041489801603555512597125530388179346849283822053020664573407455951170022249

2025-04-16T20:32:45

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.169691

[ [ 0.00049974, 0.00138874, 0.00139592 ], [ -1.11161997, -0.00182583, -0.99605922 ], [ 0.00118218, -0.00071973, 0.00041589 ], [ -0.00337314, -0.00141203, -0.00023982 ], [ -0.05441143, 0.03891215, 0.08954271 ], [ 2.03859001, 1.67754099, 1.41500469 ], [ -0.0586863, -0.02857357, 0.03512285 ], [ -0.00301003, -0.0011174, 0.00108357 ], [ 0.00188857, 0.05951696, 0.01608836 ], [ 0.00040472, -0.00059972, -0.00206283 ], [ -0.00415314, -0.00174417, 0.0014759 ], [ -0.00668912, -0.00344718, 0.00055674 ], [ 0.00102144, -0.00011588, -0.0015491 ], [ -1.30863784, -1.44425926, -0.33102616 ], [ 0.69960627, -0.24094104, -0.3211706 ], [ 0.00031624, 0.00054921, -0.00131534 ], [ 0.00203748, 0.00127573, -0.00093402 ], [ -0.00132926, 0.00091177, -0.00051212 ], [ -0.17985359, -0.05872075, 0.09705017 ], [ -0.00220593, 0.00092184, 3.4e-7 ], [ -0.00007438, 0.00052187, -0.00001012 ], [ -0.00365743, 0.00061745, -0.00040284 ], [ -0.00154281, 0.00258031, -0.00167437 ], [ -0.00090467, -0.0001435, 0.00060068 ], [ -0.00183116, 0.00010234, 0.00102193 ], [ -0.00175372, 0.00051796, -0.00069646 ], [ -0.00181274, -0.00173727, -0.00170674 ] ]

[]

null

2.995368

0.288242

null

CO_6096783872483080795139493

6096783872483080795139493894039881263697655569182899746010294898484555233003413345077169498600278734051328997635730247319366159210535758962767519094345701

5830416799750308089469135323014543438542081359619933068823419271086698654983261259041868307183451660228786445277460895712996767193644419483234785938605958

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.90399677, 0.64915649, 0.25592638 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.9102968, 1.07519095, 1.1329886 ], [ 2.14304336, 0.03196164, -0.60630073 ], [ 0.33822113, 1.88237073, 1.60320217 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.94443345, 2.33147684, 1.80107577 ], [ 1.29206573, 2.2815023, 2.43841205 ], [ -1.66806444, 1.76264539, 1.38336541 ], [ -1.12746054, 2.67359529, 2.73283861 ], [ 2.54714948, 1.88020235, 2.19741764 ], [ 3.29606385, 2.22999874, 2.90631609 ], [ 3.94490711, 0.7866165, 0.97859478 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31360836, -1.17055041, -0.41584696 ], [ -0.53735811, -0.59055362, -1.86586805 ], [ -3.07267241, -0.93096375, -0.81504857 ], [ -1.78241159, -1.93396639, 0.95582961 ], [ -4.24060806, -1.428654, -0.24445938 ], [ -3.1170336, -0.34445176, -1.73077377 ], [ -4.18043049, -2.18064484, 0.92744884 ], [ -5.20030828, -1.23413579, -0.7167286 ], [ -2.95005382, -2.43327272, 1.52840851 ], [ -5.09310008, -2.57223437, 1.36952056 ], [ -2.89927463, -3.02244149, 2.44078301 ], [ -0.81936078, -2.13005365, 1.42401807 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2093" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7522/MD_8042076057082727676457522.json

null

{"dihedrals": [219.0, 120.0, 263.0], "hash": "8042076057082727676457522812973611643559549031993088541052454131569682573536537902534543936718190875238252243263375439171603514240420423873915420387024306", "id": "MD_8042076057082727676457522"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1076684597936534442407613

10766845979365344424076132870602161235591496723124717223751175673735800284104184038498581801501037846922347239386221435633898870309884537444288741265148922

2025-04-16T17:17:12

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.157925

[ [ 0.00030417, 0.00174789, 0.00115086 ], [ -1.17263861, -0.13154823, -0.88783662 ], [ -0.00097277, 0.00088389, 0.00225357 ], [ -0.00251996, -0.00055917, -0.00307544 ], [ -0.02994989, 0.02241839, 0.17404469 ], [ 2.22536221, 1.80164226, 1.18752298 ], [ -0.05489781, 0.05176497, -0.10659662 ], [ -0.00229785, 0.00141773, -0.00091118 ], [ 0.12008698, 0.05113701, -0.03565377 ], [ -0.00001606, -0.00305981, -0.00122976 ], [ -0.00379456, 0.00145333, -0.00173519 ], [ -0.0069472, 0.00246477, -0.00186687 ], [ -0.003079, -0.00016985, 0.00314154 ], [ -1.50454229, -0.99926913, 0.02900793 ], [ 0.61909361, -0.68418451, -0.42358125 ], [ 0.0008126, 0.00039941, -0.00248671 ], [ 0.00119498, 0.00050953, -0.00174749 ], [ -0.00127089, 0.00121988, 0.00123876 ], [ -0.17356034, -0.12343364, 0.05594748 ], [ -0.00171643, 0.00016893, 0.0018954 ], [ -0.00037443, -0.00009456, 0.00122148 ], [ -0.00309826, 0.00135055, 0.00202573 ], [ -0.00057065, 0.0032446, 0.00200703 ], [ -0.00059408, -0.00071274, 0.00130611 ], [ -0.00110557, -0.00050373, 0.00258299 ], [ -0.0011696, 0.00100574, 0.00100451 ], [ -0.00173834, 0.00070647, 0.00036985 ] ]

[]

null

3.099736

0.300755

null

CO_4411599305456619001348035

4411599305456619001348035121080794295241944389392050203199342219517926308960280050787905036125734635090154605384901274388898917737465967500467716794926668

12847539548035588451999692399118341636191740844644269086509285113912054885652031032378936476050564295793994864947233289656153886652342295010481641152720303

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.07051315, 0.26324498, 1.54058958 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.19379687, 0.70799322, 2.24997251 ], [ 0.56894103, -0.66667244, 1.79840964 ], [ 1.24066915, 2.26585505, 0.21028024 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.75593843, 3.0377089, -0.81701271 ], [ 2.29865789, 2.6925801, 0.89233286 ], [ -0.21192277, 2.87370023, -1.05792523 ], [ 1.05062095, 4.00263451, -0.7884562 ], [ 2.76240755, 1.91431763, 1.87966865 ], [ 3.63907147, 2.29363006, 2.40248839 ], [ 2.60310745, 0.12801455, 3.07068288 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32691785, -1.16674512, -0.44258152 ], [ -0.55386327, -0.57736208, -1.86655503 ], [ -2.97054993, -0.3995027, 0.01541162 ], [ -1.89008066, -2.54974236, 0.03803831 ], [ -4.13803489, -0.9893832, 0.49071856 ], [ -2.92833328, 0.67026178, -0.16551646 ], [ -4.18635307, -2.35950911, 0.7400521 ], [ -5.01684068, -0.3745835, 0.66945212 ], [ -3.05758253, -3.14165553, 0.51422723 ], [ -5.10061627, -2.81387096, 1.11340388 ], [ -3.08375793, -4.21028125, 0.71338475 ], [ -1.00648232, -3.16257666, -0.13591758 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1034" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6389/MD_9050414373802032439766389.json

null

{"dihedrals": [135.0, 120.0, 209.0], "hash": "9050414373802032439766389495299874871209771254667555726033494384354895191500866816438089486887277074561384786705439147735616195189842376490154517949943204", "id": "MD_9050414373802032439766389"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1074789176925033134527302

10747891769250331345273028506968262209055603454580987968382269606847333227960935741689949024941146664161923776807560058892849353362484822490049261719871464

2025-04-16T16:31:33

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.124134

[ [ 0.00088003, -0.00058628, -0.00259849 ], [ -0.82293309, -0.03423833, -1.10009209 ], [ 0.001902, 0.00166791, 0.00134612 ], [ -0.00521383, 0.00152232, -0.00247317 ], [ -0.13815569, 0.09829672, 0.16163778 ], [ 2.19340266, 1.64580974, 1.48760488 ], [ -0.1728793, -0.02846796, -0.02481787 ], [ -0.00354657, 0.00164454, 0.00486811 ], [ 0.00806185, 0.05976282, 0.02497406 ], [ 0.00025422, 0.00653451, 0.00028731 ], [ -0.00522423, -0.0020682, 0.00075903 ], [ -0.00628061, -0.00270523, 0.00415379 ], [ 0.00397327, -0.00023833, -0.00390333 ], [ -1.52132478, -1.32640292, -0.25880384 ], [ 0.73390873, -0.41562038, -0.35420881 ], [ -0.00357353, 0.00174755, -0.00521265 ], [ 0.00040549, 0.00182646, 0.00507538 ], [ 0.00056448, 0.00085418, 0.00112692 ], [ -0.25115391, -0.02486584, 0.05721241 ], [ -0.00123464, 0.0021943, 0.00151304 ], [ 0.00107107, 0.00094151, 0.0014857 ], [ -0.00156343, 0.00258983, 0.00038573 ], [ -0.00168763, 0.00548607, 0.00060057 ], [ -0.0007484, 0.00161121, -0.000371 ], [ -0.00255316, 0.00116494, 0.00267363 ], [ -0.00180681, 0.00116891, -0.00082393 ], [ -0.00454419, 0.00036996, -0.00239928 ] ]

[]

null

3.119723

0.306039

null

CO_6939623676384564507167653

6939623676384564507167653056114255513213326151709550162660604065301076921985992498306150127696285061131522866263543400677838074477858643669561921682172503

6108892520650337138138138773374402505036570678674911055684551027361115030515625721041898379123064934274224972370314072530950834059852505550621811870425919

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.8514375, 0.44766691, 0.43966743 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.86768884, 0.90972447, 1.28700573 ], [ 2.06418792, -0.35424208, -0.26031865 ], [ 0.43177375, 2.13629591, 1.37451396 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.7669083, 2.80651389, 1.36979815 ], [ 1.39115176, 2.57065034, 2.18329999 ], [ -1.5549824, 2.27501206, 1.02608606 ], [ -0.93379502, 3.36298286, 2.19512197 ], [ 2.58230313, 1.9610333, 2.1358864 ], [ 3.33901745, 2.34978094, 2.81526503 ], [ 3.85356034, 0.4567872, 1.26827497 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.29913773, -1.1858691, -0.41628402 ], [ -0.53029118, -0.58454755, -1.86580511 ], [ -3.08909204, -0.68747502, -0.59018984 ], [ -1.75597065, -2.22271286, 0.70615464 ], [ -4.24525076, -1.23271259, -0.04234344 ], [ -3.1533267, 0.12443559, -1.3120569 ], [ -4.15968706, -2.2749743, 0.88073682 ], [ -5.21839522, -0.84967817, -0.33945921 ], [ -2.91468079, -2.76966453, 1.25585946 ], [ -5.0655516, -2.70106584, 1.30444611 ], [ -2.84426022, -3.58133894, 1.97585351 ], [ -0.78134765, -2.60747737, 1.00041193 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1890" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0691/MD_3704912327166032538560691.json

null

{"dihedrals": [203.0, 120.0, 245.0], "hash": "3704912327166032538560691643957542870376368897927278686506153921233091015161581587013420228662770188519773815478729342201823168291169757519314490056628062", "id": "MD_3704912327166032538560691"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5062722219643916427221447

50627222196439164272214476457348803970556709706646446789877796809298969568012191579242601717852404905523122279173284923393985124441478302430227699229944

2025-04-16T18:34:51

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.177298

[ [ 0.00118189, 0.00017632, -0.00221455 ], [ -1.17613165, -0.00238772, -0.93589418 ], [ 0.00235766, 0.00070871, 0.00116784 ], [ -0.00490132, 0.00112149, -0.00199347 ], [ 0.03735951, 0.04321563, 0.05143325 ], [ 2.11288492, 1.66622914, 1.30710041 ], [ -0.0417027, -0.04160756, 0.07254315 ], [ -0.00440734, 0.00026956, 0.00423357 ], [ -0.04307266, 0.13897737, 0.00629474 ], [ -0.00122529, 0.00833038, 0.00099955 ], [ -0.00497758, -0.00196133, 0.00071552 ], [ -0.00753321, -0.00378895, 0.00222816 ], [ 0.00384658, 0.0006212, -0.00351212 ], [ -1.16322175, -1.24294847, 0.154738 ], [ 0.50059913, -0.57523096, -0.85211634 ], [ -0.00410507, 0.00257668, -0.00052312 ], [ 0.00670946, 0.00108575, 0.00472994 ], [ -0.00076399, -0.00080439, -0.00042602 ], [ -0.20399733, -0.00637657, 0.17002785 ], [ -0.00046654, 0.00173109, 0.00219503 ], [ 0.00011032, 0.00133553, -0.00070146 ], [ -0.00260675, 0.00349531, 0.00184496 ], [ 0.0006159, 0.00310323, 0.00416923 ], [ -0.00054847, 0.00324206, 0.00273792 ], [ -0.0043803, 0.00216635, 0.00173132 ], [ -0.00044234, -0.00049128, 0.00319899 ], [ -0.00118109, -0.00278858, 0.00529182 ] ]

[]

null

2.991507

0.297079

null

CO_5368283936505926341645749

5368283936505926341645749263834883182739621180197415153829425472688290911690980653820326057507563525841449450327959199644390334121810118244992224240800951

6814907232355203143465708205692864053711705113556687368631819985572578414413982470670329383030814206309520670612759476846255843410377836927836242001241456

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.91695801, 0.76238647, 0.18564623 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.9189471, 1.16532076, 1.07778539 ], [ 2.16258591, 0.24839806, -0.74046695 ], [ 0.31288111, 1.73351268, 1.69666185 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.99298801, 2.05256344, 1.97766984 ], [ 1.26413108, 2.11269559, 2.5447907 ], [ -1.68453484, 1.47535433, 1.51910075 ], [ -1.16972408, 2.28624574, 2.94342435 ], [ 2.53502601, 1.83070279, 2.22881777 ], [ 3.28147996, 2.15918707, 2.9503708 ], [ 3.96539114, 0.96549825, 0.87209763 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32514791, -1.15994842, -0.4196372 ], [ -0.55100397, -0.604512, -1.86507226 ], [ -2.10969923, -1.21088386, 1.15391356 ], [ -2.74459912, -1.75138378, -1.10702348 ], [ -3.28757579, -1.78660889, 1.61851167 ], [ -1.39303581, -0.79262978, 1.85899274 ], [ -4.19783844, -2.34578528, 0.72170601 ], [ -3.49371054, -1.80971782, 2.68573968 ], [ -3.92516845, -2.32938989, -0.6422452 ], [ -5.11610868, -2.79628061, 1.08948722 ], [ -4.63119147, -2.76465083, -1.3452913 ], [ -2.53131308, -1.73384359, -2.17407501 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2170" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3261/MD_8043668057404088556293261.json

null

{"dihedrals": [227.0, 120.0, 125.0], "hash": "8043668057404088556293261918712155780350334559766385173822072246331678423667691358113088237027376096648861953478580446594803493250150715259808185605574140", "id": "MD_8043668057404088556293261"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5065980792221453324311319

5065980792221453324311319386769434358213184591458519648671176536094863352597626466561724818476583357985767324088766680415227220737611203908432730759417544

2025-04-16T16:24:36

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.14118

[ [ 0.0035429, -0.00147551, -0.00015558 ], [ -1.0721477, -0.18498773, -1.19646052 ], [ 0.00329386, -0.00291402, 0.0003762 ], [ -0.0002948, -0.00600289, -0.00458572 ], [ 0.03262224, 0.13446098, 0.29063151 ], [ 1.52640121, 2.0352813, 1.45973845 ], [ 0.07206364, -0.07717248, -0.13432535 ], [ -0.00162054, 0.00146156, -0.00311738 ], [ 0.06924084, 0.03416152, 0.03684857 ], [ -0.000029, -0.00729748, -0.00086052 ], [ -0.00158273, -0.00083856, -0.00466728 ], [ -0.00482079, 0.00274609, -0.00636899 ], [ 0.00188652, -0.00806576, 0.00098326 ], [ -1.16502781, -1.55606397, -0.24115204 ], [ 0.71993084, -0.2428518, -0.28047798 ], [ 0.00158125, 0.00064251, -0.00135767 ], [ 0.00347638, 0.00087067, -0.00224923 ], [ -0.00209503, 0.00106994, -0.00058225 ], [ -0.17445673, -0.11463717, 0.09729011 ], [ -0.00231535, -0.00068023, 0.00003323 ], [ 0.00071351, -0.00055286, -0.00012949 ], [ -0.00443379, -0.00146052, -0.00217766 ], [ -0.00139663, 0.0000043, -0.00405235 ], [ -0.00066615, -0.00208185, 0.00018022 ], [ -0.00168676, -0.00158765, 0.00092566 ], [ -0.00060806, -0.0007337, -0.00189569 ], [ -0.00157131, -0.0012947, -0.00239153 ] ]

[]

null

2.933105

0.303995

null

CO_1874218767932915083705629

187421876793291508370562954303258192040054068702090430770964717117268560535732724629435829997597346847578571311985636856761267409392362523258399444650974

2274337875694718494427985405573169585785194917446387404810408285843122977578601849208687477318564899616552126738666846926221547533167908927672067370024043

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.65323357, 0.84616015, 1.86353071 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.82183932, 1.22327292, 2.53800467 ], [ -0.20438802, 0.42176118, 2.3789013 ], [ 1.69803446, 1.6291503, -0.16858434 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.61282409, 1.83641285, -1.52351404 ], [ 2.80644489, 1.99008745, 0.47323475 ], [ 0.6730036, 1.89556161, -1.89084476 ], [ 2.27719008, 2.50384034, -1.88717851 ], [ 2.85376836, 1.77406922, 1.79496577 ], [ 3.77907385, 2.07571837, 2.28390258 ], [ 1.91805458, 1.09638241, 3.6113913 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32761638, -1.1584056, -0.42615016 ], [ -0.5454057, -0.58874495, -1.86660427 ], [ -3.05681885, -1.01947774, -0.87169946 ], [ -1.80507569, -1.8254226, 1.01979819 ], [ -4.2325017, -1.49079576, -0.29318794 ], [ -3.08556042, -0.51842409, -1.83751179 ], [ -4.19506593, -2.12886405, 0.94434854 ], [ -5.1804946, -1.36143331, -0.80943581 ], [ -2.97848241, -2.29789226, 1.60144121 ], [ -5.11332822, -2.49771676, 1.3943028 ], [ -2.94440178, -2.80240235, 2.5640949 ], [ -0.85195046, -1.9635036, 1.52834866 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_544" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4398/MD_5348728018208015998604398.json

null

{"dihedrals": [95.0, 120.0, 269.0], "hash": "5348728018208015998604398178713169510748254037034894605427177353379137403571412406227407274741960228283806569801099567548807333936620248807973849007634131", "id": "MD_5348728018208015998604398"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5067099680560819456524093

5067099680560819456524093034832433722540368927993309769577438428539561086931253304358501039798764768945556203836801175040419886943394402662006636789761486

2025-04-16T21:30:02

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.10433

[ [ 0.00047066, 0.00243854, 0.00093 ], [ -1.05354916, -0.05245189, -0.91337 ], [ -0.00099942, 0.00121427, 0.00227563 ], [ -0.00270414, 0.00062588, -0.00278813 ], [ -0.00667758, 0.11195596, 0.10266722 ], [ 1.87351943, 1.82624009, 1.43308643 ], [ -0.03506296, 0.02476669, -0.12178993 ], [ -0.00183291, 0.00160723, -0.00162284 ], [ 0.10759946, 0.02395257, -0.01637194 ], [ -0.00072379, -0.00262688, -0.00038484 ], [ -0.00285343, 0.0015999, -0.00225102 ], [ -0.0063195, 0.0017033, -0.00228392 ], [ -0.00328546, 0.00045071, 0.00300755 ], [ -1.28324462, -1.4881228, -0.27599913 ], [ 0.73215495, -0.20363704, -0.21770287 ], [ 0.00057346, 0.00034058, -0.00121984 ], [ 0.00172301, 0.00061578, -0.0012934 ], [ -0.00182, 0.00050532, -0.00051504 ], [ -0.30336471, -0.25076128, 0.01709092 ], [ -0.00200354, -0.00000729, 0.0000589 ], [ -0.00067182, -0.00010954, -0.00012625 ], [ -0.00363963, -0.00084533, -0.00066729 ], [ -0.00169558, 0.0015994, -0.00177112 ], [ -0.00055984, -0.00106616, 0.00064095 ], [ -0.00154392, -0.00078825, 0.0012506 ], [ -0.00123057, -0.00014493, -0.00052168 ], [ -0.00225839, 0.00094517, -0.00032895 ] ]

[]

null

2.983113

0.296021

null

CO_1200294075043546638723106

12002940750435466387231064543232632131479543079076943514426566767540015328685283683008875398527678323870678707270802581103510110290107138292396196458890969

7534537227551802429983432255993991303899570142588443209435468134730301483053266414272158758932242246951957496526746577882775205326460420937492881452838001

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.94073572, 0.40709395, 1.67960168 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.08355122, 0.83423259, 2.36757336 ], [ 0.32177068, -0.39615268, 2.06546233 ], [ 1.39694374, 2.11848945, 0.05320513 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.04913432, 2.7589278, -1.11080534 ], [ 2.47499454, 2.53419238, 0.71209895 ], [ 0.07803249, 2.66964911, -1.37666911 ], [ 1.4601632, 3.6740383, -1.22172069 ], [ 2.80712922, 1.88778913, 1.83666934 ], [ 3.70388779, 2.24918659, 2.3378809 ], [ 2.38895071, 0.35915306, 3.29416483 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.3282248, -1.15840134, -0.42942022 ], [ -0.5473045, -0.58182037, -1.86634785 ], [ -3.05845596, -1.00423954, -0.8642745 ], [ -1.80507569, -1.8254226, 1.01979819 ], [ -4.23628992, -1.46288546, -0.28009415 ], [ -3.08596354, -0.50171803, -1.82934682 ], [ -4.19921652, -2.10166952, 0.95697518 ], [ -5.18528015, -1.32336995, -0.79181767 ], [ -2.98067933, -2.28704156, 1.60591166 ], [ -5.11894471, -2.46024537, 1.41211715 ], [ -2.94678644, -2.79589791, 2.56620414 ], [ -0.85289972, -2.00110873, 1.51542286 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_894" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3849/MD_4062868500123584989313849.json

null

{"dihedrals": [123.0, 120.0, 269.0], "hash": "4062868500123584989313849679525156420950893902643189900929142262614489247559973066646538538869041932487615125037206207037636862497500739477945346416706327", "id": "MD_4062868500123584989313849"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5090517159838368693389676

5090517159838368693389676939730569370047148042495015426438276038898187712965682931013298683184763039735648590582094432752572753374605738039611696761962787

2025-04-16T18:14:52

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.115723

[ [ 0.00080908, 0.00260565, 0.00195672 ], [ -0.93663489, -0.28097649, -0.80208739 ], [ -0.00168164, 0.00007105, 0.00408825 ], [ -0.00501404, 0.00088796, -0.00292345 ], [ -0.06755081, 0.22916778, 0.08200676 ], [ 2.27133888, 1.7062709, 1.4830547 ], [ -0.15271742, 0.00360677, -0.10703715 ], [ -0.00316608, 0.0024352, -0.00156654 ], [ 0.08615499, 0.08111305, -0.04131655 ], [ 0.00101882, -0.00249303, -0.00270214 ], [ -0.0039097, 0.00346686, -0.00012689 ], [ -0.00828014, 0.00177395, -0.00144748 ], [ -0.00366419, -0.00042878, 0.0053167 ], [ -1.58389737, -1.24581613, -0.40005706 ], [ 0.74021198, -0.4736124, -0.40511251 ], [ -0.00178396, -0.00043848, 0.00092793 ], [ 0.0053749, -0.00107248, -0.00158954 ], [ -0.00210343, -0.0001652, -0.00054657 ], [ -0.32180531, -0.03138487, 0.19370743 ], [ -0.00191788, 0.00121663, -0.00025595 ], [ 0.00028554, 0.00043794, 0.00018343 ], [ -0.00510539, 0.00052216, -0.0009055 ], [ -0.00200021, 0.00166175, -0.00283131 ], [ -0.00045675, 0.00122888, 0.00147522 ], [ -0.00247092, 0.00214195, 0.00145838 ], [ -0.00097567, 0.00134822, -0.00088944 ], [ -0.0000584, -0.00356884, -0.00278005 ] ]

[]

null

3.204652

0.315138

null

CO_2371821925378418679130814

2371821925378418679130814724565167882374675613143967977316691208502599878614409202962505942663159960441641300738613573256609369786562157965780015858053917

1048533817521922207356290005803084018772615138136985687802550709409053243715710107159524572211789849376282437876976341817763843105820328353403043174569382

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.25911335, 0.18097371, 1.36402107 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.36456278, 0.65158719, 2.08530343 ], [ 0.93842054, -0.84927654, 1.48691863 ], [ 1.07762353, 2.36565273, 0.39539509 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.44972276, 3.22734315, -0.47021643 ], [ 2.11756383, 2.81744672, 1.08766354 ], [ -0.50490125, 2.98653463, -0.69912086 ], [ 0.63183205, 4.2035889, -0.29037016 ], [ 2.74807932, 1.9667733, 1.90681106 ], [ 3.6032546, 2.37457129, 2.44338683 ], [ 2.90244827, -0.00147635, 2.76472499 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33419307, -1.16177415, -0.46062124 ], [ -0.56679978, -0.57499146, -1.866015 ], [ -2.88632836, -1.56137078, -1.04879396 ], [ -1.95793016, -1.36158265, 1.16161193 ], [ -4.05035545, -2.11077894, -0.51343915 ], [ -2.79240195, -1.42701132, -2.12491278 ], [ -4.16604821, -2.2879759, 0.86116688 ], [ -4.86497777, -2.40198755, -1.17179188 ], [ -3.11747647, -1.90990668, 1.69909164 ], [ -5.07108315, -2.71923275, 1.28144358 ], [ -3.20474265, -2.04604143, 2.77433213 ], [ -1.1559245, -1.05249485, 1.82681936 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1198" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7166/MD_9571908259153522307977166.json

null

{"dihedrals": [147.0, 120.0, 293.0], "hash": "9571908259153522307977166741018647270814762455727191740679771902012085719914452822262736208558881805973429337716013405586786167010634700541306222191317181", "id": "MD_9571908259153522307977166"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5101436828075880743650986

5101436828075880743650986170047992077818859929892327759778935498406117590585250705139139068409213037713471687220671504968594287691419552507101831250389752

2025-04-16T21:09:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.175275

[ [ 0.00095642, 0.00284227, 0.00141423 ], [ -1.0649369, 0.0293583, -1.02122348 ], [ 0.00214284, -0.00001462, 0.00021046 ], [ -0.0046968, 0.00045322, -0.00225829 ], [ 0.02470343, 0.03432817, 0.07809173 ], [ 2.19182513, 1.60658836, 1.34927497 ], [ -0.1056636, -0.04615844, 0.0624915 ], [ -0.00402122, -0.0008658, 0.00056977 ], [ -0.03241062, 0.14726658, -0.01219815 ], [ 0.00081309, 0.00379999, -0.0054264 ], [ -0.0053383, -0.0013107, 0.00142646 ], [ -0.00906514, -0.00348492, 0.00011174 ], [ 0.0017004, 0.00023235, -0.00269427 ], [ -1.28741471, -1.12348126, 0.18827704 ], [ 0.50397165, -0.65736291, -0.74729923 ], [ 0.00116904, -0.00080859, -0.00183998 ], [ 0.00339147, 0.0020051, -0.00129655 ], [ -0.00005325, 0.00020719, 0.00201076 ], [ -0.20059207, -0.01134921, 0.09530474 ], [ -0.00154322, 0.00116906, 0.00261955 ], [ -0.00005676, 0.00222248, -0.00096956 ], [ -0.00445758, 0.00341643, 0.00399093 ], [ 0.00051079, 0.00389065, 0.00338518 ], [ -0.00328567, 0.00280211, -0.00005379 ], [ -0.0036067, 0.00252308, 0.00106047 ], [ -0.00209919, 0.00210477, 0.00295824 ], [ -0.00194253, -0.00037367, 0.00206195 ] ]

[]

null

3.034101

0.297051

null

CO_1131529675470004118142594

11315296754700041181425940004762938883708890309805872890552559186106076260131364812606732976415136683640544624957235539688565172148413707975488548388982813

428467734645154430232400784356597616129446782963719411383363365851179371174416684617718931631067856900301887424716391255456055378394719778392581835650897

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.90405198, 0.64607841, 0.26018957 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.90884708, 1.06977875, 1.13981763 ], [ 2.1445374, 0.02810401, -0.60096977 ], [ 0.33822113, 1.88237073, 1.60320217 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.94443345, 2.33147684, 1.80107577 ], [ 1.29053171, 2.2801667, 2.44031008 ], [ -1.66806444, 1.76264539, 1.38336541 ], [ -1.12753887, 2.6829367, 2.72945748 ], [ 2.54557182, 1.87645349, 2.20282746 ], [ 3.29361393, 2.22537427, 2.91301481 ], [ 3.94287642, 0.77760627, 0.98870508 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31762444, -1.16568102, -0.41334847 ], [ -0.54425139, -0.60619659, -1.86479514 ], [ -2.21220843, -1.02326069, 1.11994898 ], [ -2.62209323, -1.96968485, -1.05499485 ], [ -3.36826063, -1.63229448, 1.5976871 ], [ -1.59396485, -0.430643, 1.79113097 ], [ -4.1548575, -2.41180037, 0.75077509 ], [ -3.65384117, -1.50576935, 2.63907339 ], [ -3.77944441, -2.58186583, -0.57797219 ], [ -5.05668452, -2.88630726, 1.12898013 ], [ -4.38788097, -3.18839586, -1.24441039 ], [ -2.33027958, -2.09909419, -2.09571018 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2072" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0869/MD_2996358139075811730510869.json

null

{"dihedrals": [219.0, 120.0, 137.0], "hash": "299635813907581173051086966049093424188799069495036315264977136213788204057433521743610829737282977701093232452343694748149452508316076119918029395769766", "id": "MD_2996358139075811730510869"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5107450202376037991082737

5107450202376037991082737334079623108833398752502620737036474921540084561978233949784460004806430754522947363475620963684280544243312253022085019189695275

2025-04-16T16:03:53

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.174173

[ [ 0.00071301, 0.00205911, 0.00099936 ], [ -1.10802472, 0.00309807, -0.97588706 ], [ 0.00122867, 0.00042248, -0.00078533 ], [ -0.00330475, -0.00067248, -0.00131884 ], [ -0.04269009, 0.01437158, 0.07743408 ], [ 2.16940721, 1.65675086, 1.29099113 ], [ -0.07503427, 0.00271291, 0.03265156 ], [ -0.00318428, -0.00066789, 0.00091729 ], [ -0.00228717, 0.04099383, 0.03708686 ], [ 0.00036651, 0.00007054, -0.00237676 ], [ -0.00377942, -0.00052737, 0.00100031 ], [ -0.00638695, -0.00227789, -0.00046767 ], [ 0.00136484, 0.00190944, -0.00312884 ], [ -1.16654154, -1.45196437, -0.0135889 ], [ 0.47616881, -0.29866417, -0.49073035 ], [ 0.00062924, 0.00010977, -0.00243869 ], [ 0.00116545, 0.00162146, -0.00092119 ], [ -0.00007158, -0.0011153, 0.00185225 ], [ -0.23962915, 0.03870258, 0.03262455 ], [ -0.00006467, -0.0001923, 0.00258278 ], [ 0.00037084, 0.00054372, 0.0006708 ], [ -0.00072579, -0.00300114, 0.00333005 ], [ 0.00230712, -0.0013581, 0.00375512 ], [ -0.00079124, 0.00022395, 0.00038928 ], [ -0.00105815, 0.00034286, 0.00306155 ], [ 0.00053604, -0.00122138, 0.00181495 ], [ -0.00068397, -0.00227079, 0.00048172 ] ]

[]

null

3.019571

0.2827

null

CO_4182188034646548147201865

4182188034646548147201865788595320551945504984434826890396734520317495169586265724876945691438284137148777843315880667852596116811270377767178902480023060

409993421188628194307808845077599730154014847508829121167766670905670185220135112259585609320157283994792656666323046235696852108733696223494386327100972

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.90323941, 0.64652686, 0.25754084 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.90882849, 1.06930705, 1.13695891 ], [ 2.14241877, 0.02842162, -0.60393512 ], [ 0.33822113, 1.88237073, 1.60320217 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.94443345, 2.33147684, 1.80107577 ], [ 1.29147132, 2.27947227, 2.43965015 ], [ -1.66806444, 1.76264539, 1.38336541 ], [ -1.12756294, 2.66916544, 2.73451719 ], [ 2.54590753, 1.87474105, 2.2010591 ], [ 3.29421677, 2.22154636, 2.91201663 ], [ 3.94269507, 0.77669412, 0.98533307 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31549102, -1.17319685, -0.422912 ], [ -0.54223557, -0.58985636, -1.86578619 ], [ -1.87539824, -2.43246928, 0.39375282 ], [ -3.01712648, -0.44618519, -0.33782517 ], [ -3.07651473, -2.94518136, 0.88191822 ], [ -0.9585924, -3.01096962, 0.49358437 ], [ -4.24881659, -2.2063167, 0.76117069 ], [ -3.09380971, -3.92143094, 1.35991223 ], [ -4.21665446, -0.95342034, 0.15004753 ], [ -5.18634356, -2.60401815, 1.14129815 ], [ -5.13098144, -0.37362684, 0.04885323 ], [ -2.99078882, 0.53076744, -0.81569641 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2057" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8574/MD_8421387303415866190778574.json

null

{"dihedrals": [219.0, 120.0, 47.0], "hash": "8421387303415866190778574771212958145519415559711991418537012170213264287039945295261714420647616145067145488995357550700761715847207510142453407325491230", "id": "MD_8421387303415866190778574"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5111156354386688535555432

5111156354386688535555432508806705326606070057777051420492480781535121498810222370439733259928257892459377270817003402954375860803603887178023533711664623

2025-04-16T16:04:42

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.125974

[ [ 0.00188733, -0.00081326, 0.00010079 ], [ -0.98924659, -0.49732806, -1.32867259 ], [ 0.00069895, -0.0003904, 0.00122462 ], [ -0.00130393, -0.00267043, -0.0018243 ], [ 0.0885059, 0.2778929, 0.38542567 ], [ 1.87285895, 2.06056781, 1.13334302 ], [ 0.07154269, -0.12677311, -0.15454623 ], [ -0.00053174, 0.00106321, -0.00295637 ], [ 0.11330135, 0.1293595, -0.00175996 ], [ -0.00125093, -0.00327829, 0.00060274 ], [ -0.00217177, 0.00039975, -0.00412056 ], [ -0.00453241, 0.00299486, -0.00589441 ], [ -0.00116783, -0.00327012, 0.00215833 ], [ -1.07598703, -1.39844125, 0.18979316 ], [ 0.34067757, -0.08275726, -0.35131953 ], [ 0.00077337, 0.00049266, -0.00093458 ], [ 0.00361839, 0.0004996, -0.00148164 ], [ 0.00066595, -0.00195601, 0.0009977 ], [ -0.41901327, -0.33955574, 0.12889364 ], [ 0.00008922, -0.0021498, 0.00251469 ], [ 0.0016329, 0.00044167, 0.00157271 ], [ -0.00080198, -0.00426306, 0.00175678 ], [ 0.00317239, -0.00368398, 0.002162 ], [ -0.00073801, -0.00027588, 0.00091704 ], [ -0.0009373, -0.00134694, 0.00259826 ], [ 0.00042435, -0.00124855, -0.00059343 ], [ -0.00216653, -0.00350984, 0.00004246 ] ]

[]

null

3.006328

0.314538

null

CO_1566989698616394945452477

1566989698616394945452477699892312896646778672034874850373784543217978842381406949132586335278155981116256866248375412187092994355416077213601681035208713

12074418096518167217811530818284837586637462240850100055980773044010064722618548691156717402164621057605665595457429369302449154364092262206598734129147721

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.5429754, 1.19633496, 1.86619529 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.72950202, 1.52082569, 2.53718291 ], [ -0.40322689, 1.06496882, 2.38390023 ], [ 1.82824654, 1.20689857, -0.18160511 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.85536715, 1.04227661, -1.54476949 ], [ 2.95387738, 1.51197918, 0.45724085 ], [ 0.96755251, 1.17017525, -2.01073095 ], [ 2.66067434, 1.44576095, -2.0009234 ], [ 2.88813214, 1.65470623, 1.78878184 ], [ 3.82959956, 1.90016105, 2.27798412 ], [ 1.74667032, 1.65931768, 3.61325114 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.3308335, -1.16124791, -0.43713491 ], [ -0.55473658, -0.59767538, -1.86674132 ], [ -2.11722313, -2.54384365, -0.31365705 ], [ -2.77269337, -0.32506652, 0.36708329 ], [ -3.31664283, -3.05454348, 0.1716569 ], [ -1.38851253, -3.21209838, -0.77069983 ], [ -4.2495727, -2.20138656, 0.75781153 ], [ -3.52367286, -4.11913752, 0.09452203 ], [ -3.97420689, -0.84062197, 0.85261246 ], [ -5.18775202, -2.59759691, 1.13824382 ], [ -4.70177569, -0.1714271, 1.30649831 ], [ -2.56475469, 0.73511033, 0.4366818 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_251" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4121/MD_2233327019305681443904121.json

null

{"dihedrals": [75.0, 120.0, 11.0], "hash": "2233327019305681443904121051801845518478167331495412523022321189269770076270030256116103618134464983552217291977975684392742467489297396125667994893632365", "id": "MD_2233327019305681443904121"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1078259228631579929484400

10782592286315799294844007124356617142571438541796284617683592203218159373798423326351674089429547286269277775419295601822722839447411542673321406506231372

2025-04-16T17:29:10

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.002404

[ [ 0.00280693, -0.0025209, 0.00124825 ], [ -1.08574048, -0.69048227, -1.4364527 ], [ 0.00085753, -0.00172978, 0.00215832 ], [ -0.00265382, -0.00712612, -0.00107348 ], [ 0.16858056, 0.44152863, 0.51378211 ], [ 1.51585451, 2.22482879, 1.41487915 ], [ 0.32661561, -0.03449471, -0.32372994 ], [ -0.00050496, -0.0002283, -0.00412309 ], [ 0.27773799, 0.20206104, -0.05243695 ], [ -0.00161108, -0.00687951, 0.00274772 ], [ -0.00160548, -0.00132669, -0.00448789 ], [ -0.00356475, 0.0016344, -0.0089552 ], [ -0.00140052, -0.00557289, 0.00499395 ], [ -1.4947065, -1.92509514, 0.41659265 ], [ 0.45653638, -0.1084557, -0.68698314 ], [ -0.00018463, 0.00114828, -0.00078518 ], [ 0.00382909, 0.00020309, -0.0017563 ], [ 0.00072527, 0.00084696, 0.00205182 ], [ -0.16138165, -0.09198079, 0.14581 ], [ -0.00108441, 0.00108991, 0.00296482 ], [ 0.00166584, 0.00243668, -0.00128772 ], [ -0.0009975, -0.00040966, 0.0045636 ], [ 0.00213511, 0.0031168, 0.00464982 ], [ -0.00104046, -0.00002376, 0.00073361 ], [ -0.00209666, 0.00099228, 0.00154744 ], [ 0.00109091, -0.00104328, 0.00120394 ], [ 0.00013718, -0.00251734, 0.00214438 ] ]

[]

null

3.041309

0.374085

null

CO_2276600221756961553643818

2276600221756961553643818683951892031893829328884231678385988528172274821780914875120891792696307948939492236593927985366997374042456266161855805077899854

5361796077098681325290801508034925484822052482125924952881581162315784010487574518074437264257531952871534651892433136066123500763008318016049666929984186

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.5062308, 1.52054835, 1.78557267 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.69950297, 1.81129641, 2.46046148 ], [ -0.4720678, 1.66388175, 2.23495818 ], [ 1.86833499, 0.86403098, -0.10183596 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.92879118, 0.39840379, -1.39241312 ], [ 2.9984971, 1.1317676, 0.54404565 ], [ 1.09587458, 0.55207678, -1.94407201 ], [ 2.80371541, 0.59220434, -1.85908697 ], [ 2.89773744, 1.58811603, 1.80139694 ], [ 3.84346952, 1.79588895, 2.29954253 ], [ 1.69034641, 2.19766205, 3.47444996 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32292479, -1.1675564, -0.43795103 ], [ -0.57317311, -0.60573015, -1.86561357 ], [ -1.91887134, -1.68343536, 1.08293077 ], [ -2.97588359, -1.16841802, -1.0207988 ], [ -3.12905183, -2.1674814, 1.57040616 ], [ -1.0297577, -1.69791004, 1.71141473 ], [ -4.26500264, -2.1521749, 0.76249427 ], [ -3.18669764, -2.56474325, 2.58082226 ], [ -4.18873649, -1.65120387, -0.53408255 ], [ -5.20835937, -2.53461388, 1.14417278 ], [ -5.07299331, -1.63949458, -1.16678575 ], [ -2.91235773, -0.77617235, -2.03411043 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_65" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2701/MD_4662577578469194472502701.json

null

{"dihedrals": [59.0, 120.0, 95.0], "hash": "4662577578469194472502701890082197434520891492964249420433420849462327502896744487450890944650634091615870477812568405787576597318150235097535579250285941", "id": "MD_4662577578469194472502701"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5092727464574850064009139

509272746457485006400913943943812647531578331529824348364076688400461100703657306754926241320421138877993957921762704775676660428847260678036240598061026

2025-04-17T18:06:06

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.119195

[ [ 0.00064711, 0.00287007, 0.00242734 ], [ -1.05133707, -0.30272009, -0.65121942 ], [ -0.00154883, -0.00115132, 0.00463486 ], [ -0.00424618, 0.00097979, -0.00486061 ], [ -0.04776825, 0.22422303, 0.05904571 ], [ 2.35193679, 1.69218781, 1.45238339 ], [ -0.14856557, -0.01207778, -0.13348488 ], [ -0.00341279, 0.00219297, -0.00220154 ], [ 0.07295745, 0.09590311, -0.03614246 ], [ 0.00154178, -0.00268144, -0.00360004 ], [ -0.0035298, 0.00339807, -0.00047958 ], [ -0.00922509, 0.00088748, -0.00213877 ], [ -0.00422679, -0.00136722, 0.00612821 ], [ -1.48398978, -1.25840586, -0.14222834 ], [ 0.45318534, -0.32921667, -0.70486944 ], [ -0.00213833, -0.00058101, 0.00140518 ], [ 0.00582666, -0.0006046, -0.00171649 ], [ -0.00006393, 0.00080278, 0.00170101 ], [ -0.12114359, -0.12397084, 0.1412129 ], [ -0.00059453, 0.00136408, 0.00308804 ], [ 0.00229802, 0.00088956, -0.00148907 ], [ -0.002697, 0.00069995, 0.00377712 ], [ 0.0008409, 0.00322493, 0.00349501 ], [ -0.00140041, 0.00113435, 0.00045435 ], [ -0.00243121, 0.00243611, 0.00110142 ], [ -0.00069567, 0.00161852, 0.00161171 ], [ -0.00021924, -0.00203577, 0.00196441 ] ]

[]

null

3.241068

0.305021

null

CO_1578777157883797567225254

1578777157883797567225254478798739079116350067267699041478971818409353240778060080326675370422261010746962804435247999019250983605224070013400316013697468

11283694031351655228465886420320653051283070450497848002858117674032218956543677033146303726138778083414599618704223404126571759866245378593230862699501642

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.3227659, 0.15801304, 1.28728349 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.41013781, 0.63754123, 2.03057593 ], [ 1.06165919, -0.89477791, 1.34250793 ], [ 0.96868092, 2.40351206, 0.53042741 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.24494889, 3.29997466, -0.21698131 ], [ 1.99107998, 2.8616463, 1.24342211 ], [ -0.69556504, 3.00847456, -0.44535429 ], [ 0.35629321, 4.26226666, 0.06608561 ], [ 2.70236849, 1.98570978, 1.96430772 ], [ 3.54104971, 2.40201038, 2.52003034 ], [ 3.00104981, -0.03429156, 2.64452034 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33993962, -1.1602771, -0.47758161 ], [ -0.58097755, -0.57239975, -1.86474113 ], [ -2.04789433, -1.35034769, 1.15464309 ], [ -2.8522672, -1.51949734, -1.10953179 ], [ -3.25258529, -1.86754777, 1.61788474 ], [ -1.27236212, -1.06636448, 1.86348439 ], [ -4.26004076, -2.21532162, 0.71835518 ], [ -3.40856274, -2.00074943, 2.68553012 ], [ -4.06073598, -2.03780612, -0.64663212 ], [ -5.19990801, -2.62045961, 1.0847457 ], [ -4.84547455, -2.30037805, -1.3519178 ], [ -2.69581111, -1.37704428, -2.17707353 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1268" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3502/MD_7348278349372479337843502.json

null

{"dihedrals": [155.0, 120.0, 113.0], "hash": "7348278349372479337843502966364897992274978599395194189138707039044327857305955202152451134076343864694014780215303617190027349505212725493299930815262478", "id": "MD_7348278349372479337843502"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1078755686136422437781566

10787556861364224377815663119043109331338662733910945439265722536455465214134835617641364876554901186429307356433535545774510289052962151751085403570884238

2025-04-16T20:50:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.092051

[ [ 0.00096794, 0.00358029, 0.00077037 ], [ -1.0192015, 0.00756586, -0.99941327 ], [ 0.00247455, 0.00075416, -0.00151059 ], [ -0.00401974, 0.00136983, -0.00249741 ], [ -0.02855835, -0.00680669, 0.08037786 ], [ 2.45970587, 1.51025665, 1.14200829 ], [ -0.13033007, 0.04190534, 0.01136986 ], [ -0.00384945, -0.00059955, 0.00088434 ], [ 0.06880349, 0.08861687, 0.15789541 ], [ 0.00067111, 0.00291329, -0.00422702 ], [ -0.00459913, 0.00004284, 0.00139582 ], [ -0.00787044, -0.00263451, -0.00065902 ], [ 0.00210843, 0.0023181, -0.00456275 ], [ -1.19142877, -1.24354554, -0.05048583 ], [ 0.36390526, -0.0571785, -0.26393291 ], [ 0.00101765, -0.00045031, -0.00302312 ], [ 0.00149115, 0.00185361, -0.00187834 ], [ 0.00028, -0.00179507, 0.00138057 ], [ -0.51494086, -0.32985552, -0.08005288 ], [ 0.00107743, -0.00251477, 0.00249047 ], [ 0.00169714, 0.00069764, 0.00064236 ], [ -0.00131749, -0.00513963, 0.00272006 ], [ 0.00383509, -0.00384395, 0.0030608 ], [ -0.00034546, -0.0001193, 0.00083668 ], [ 0.0000948, -0.00158221, 0.00390809 ], [ 0.00079137, -0.00236026, 0.00055098 ], [ -0.00246003, -0.00344866, 0.00195117 ] ]

[]

null

3.104064

0.289602

null

CO_9974415156708020501875542

9974415156708020501875542289968212540405101542937424407836177347562456501818817620382646373660254901019592725618032661449828482329874165676775614142920729

7771693098384054015230003549212869267635411811617750793415756072213947313150677074403453076939891448560643087382188634565710732611082842864954102595304811

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.89358244, 0.59217613, 0.29985726 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.90029902, 1.0240873, 1.17353178 ], [ 2.12874022, -0.07519416, -0.52478125 ], [ 0.35638931, 1.95182596, 1.55086299 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.90983951, 2.46152101, 1.70228487 ], [ 1.30974943, 2.35775174, 2.38196544 ], [ -1.64966513, 1.89950301, 1.30418084 ], [ -1.09352366, 2.85409794, 2.61401641 ], [ 2.55208504, 1.89592897, 2.18846382 ], [ 3.30131498, 2.25251396, 2.89351467 ], [ 3.92468891, 0.68684068, 1.0538901 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31055524, -1.176396, -0.41765929 ], [ -0.53581761, -0.59360372, -1.86586582 ], [ -2.04556855, -2.55738322, -0.14979329 ], [ -2.82663302, -0.31483105, 0.25144099 ], [ -3.22745945, -3.06826742, 0.37885528 ], [ -1.27297176, -3.2370308, -0.50645515 ], [ -4.21247526, -2.20280724, 0.84821177 ], [ -3.37760626, -4.14380201, 0.42954207 ], [ -4.01116965, -0.82726777, 0.77700235 ], [ -5.13541839, -2.59959167, 1.26319345 ], [ -4.78351375, -0.14715086, 1.12875655 ], [ -2.70189663, 0.75566165, 0.14588239 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2002" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0242/MD_3128706243779784998670242.json

null

{"dihedrals": [215.0, 120.0, 17.0], "hash": "3128706243779784998670242688836737496455879859297652067463658090509213663051855569612915519719343857983760234465648645738791390288057710543984131090616182", "id": "MD_3128706243779784998670242"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1079082674007142356458651

10790826740071423564586515661204935988589673905422907012749403856517632831721907358663864558379731166523618362425318899629302138288828302000382257925144300

2025-04-17T18:37:27

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.113108

[ [ -0.00092843, -0.00160839, 0.00128577 ], [ -1.00752531, -0.18028796, -1.3081028 ], [ 0.00136886, -0.00092756, 0.00144295 ], [ -0.00075898, -0.00590421, -0.00203814 ], [ 0.13914192, 0.19261374, 0.29952995 ], [ 1.51022363, 2.07895837, 1.48738707 ], [ 0.0423779, -0.17719512, -0.13501167 ], [ 0.00169455, 0.00156782, -0.00408322 ], [ 0.08875341, 0.10767146, 0.01494052 ], [ 0.00362851, -0.00318446, -0.00217722 ], [ -0.00086008, 0.00110519, -0.0035062 ], [ -0.00274652, 0.00542179, -0.00502476 ], [ -0.00060877, -0.00384828, 0.00302186 ], [ -1.12519015, -1.57592523, -0.05240895 ], [ 0.52820867, -0.25299277, -0.4483713 ], [ -0.00275962, 0.00247528, -0.00183044 ], [ 0.00392742, 0.00050909, 0.00361752 ], [ -0.00068582, 0.00032586, 0.00068355 ], [ -0.16489804, -0.1896398, 0.16055519 ], [ -0.00148209, 0.00049465, -0.00135482 ], [ 0.00012451, 0.00040822, 0.00053449 ], [ -0.00197177, -0.00002606, -0.00078816 ], [ -0.00135202, 0.00093219, -0.00338497 ], [ -0.00074022, -0.00010968, -0.00156271 ], [ -0.00277486, 0.00070646, 0.00059052 ], [ -0.00135239, 0.00018768, -0.00141756 ], [ -0.00281431, -0.00172826, -0.00252646 ] ]

[]

null

2.969034

0.311836

null

CO_1222889243197489486826966

12228892431974894868269669352835683078484616653223180116850717678853930084433124917945316235247080008749659339254854844188687420563815099434534520332412616

7357706308389795901498820190586388848767724041581578208058580237760083042327383910208031617857438616982758468148039152741447641954823386848222545486997923

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.55432243, 1.19461077, 1.86841544 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.73729359, 1.53963909, 2.53491294 ], [ -0.38640366, 1.06274376, 2.39514338 ], [ 1.80901328, 1.29330896, -0.18914348 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.81968273, 1.20468125, -1.55957565 ], [ 2.93330788, 1.61790575, 0.44334028 ], [ 0.91979467, 1.32190459, -2.00471962 ], [ 2.60142765, 1.66367179, -2.00354731 ], [ 2.88406961, 1.71873163, 1.77860084 ], [ 3.8246888, 1.97767809, 2.26234041 ], [ 1.75767835, 1.66807874, 3.61215136 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33160769, -1.15518553, -0.42819168 ], [ -0.55007624, -0.60278482, -1.86650942 ], [ -2.85909589, -1.62766859, -1.04907589 ], [ -2.0095976, -1.24456587, 1.16660591 ], [ -4.04251543, -2.13254018, -0.51064271 ], [ -2.73190645, -1.57637458, -2.12905539 ], [ -4.20818386, -2.19189898, 0.86847175 ], [ -4.83495762, -2.476501, -1.17069095 ], [ -3.18636044, -1.74800528, 1.70814448 ], [ -5.12930866, -2.58471951, 1.29146676 ], [ -3.30851588, -1.79994023, 2.78743154 ], [ -1.20866092, -0.91689055, 1.82435623 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_349" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8692/MD_1398130237515987964628692.json

null

{"dihedrals": [79.0, 120.0, 299.0], "hash": "1398130237515987964628692007100823047150886098913514495043871392425125634214630702000950719918849793919522072900038828554193834292464046108246874627280791", "id": "MD_1398130237515987964628692"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1078655987511296845364627

10786559875112968453646278013389878551027561750171764536254065058433413804298385911614752685663455615297824806620820630336302215211145988267761047415038973

2025-04-16T21:43:16

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.126035

[ [ 0.0001427, 0.00257242, 0.00159817 ], [ -1.12797703, -0.11121506, -0.89378964 ], [ -0.00114895, 0.00161854, 0.00323776 ], [ -0.00370259, 0.00070775, -0.00321114 ], [ -0.01749466, 0.07507889, 0.13471618 ], [ 2.0058554, 1.82178944, 1.39248865 ], [ -0.05654316, 0.04801059, -0.11461427 ], [ -0.00237884, 0.00192097, -0.00133139 ], [ 0.10991495, 0.03817126, -0.02330466 ], [ 0.00043298, -0.00366824, -0.00205054 ], [ -0.00406592, 0.00207272, -0.001936 ], [ -0.00765046, 0.00257967, -0.00193399 ], [ -0.00378303, 0.00050195, 0.00430578 ], [ -1.41449416, -1.35662875, -0.30926496 ], [ 0.83121627, -0.39736819, -0.20528923 ], [ 0.00041233, 0.00059091, -0.00149659 ], [ 0.00203853, 0.00048225, -0.00156195 ], [ -0.00179093, 0.00160269, -0.00001615 ], [ -0.29468782, -0.13634322, 0.020713 ], [ -0.00237075, 0.00139961, 0.0011782 ], [ -0.00013527, 0.00067942, 0.00040775 ], [ -0.00393059, 0.00097417, 0.00008771 ], [ -0.00172458, 0.00391451, -0.00047709 ], [ -0.00091348, -0.00052295, 0.00087792 ], [ -0.00170665, 0.00062554, 0.00229433 ], [ -0.00141517, 0.0005648, -0.00041232 ], [ -0.00209913, -0.00011167, -0.00121551 ] ]

[]

null

3.046539

0.304419

null

CO_1963042855981791117527952

1963042855981791117527952039137861520060771895050451013917436804360957767193471124557896045425542219424719075185477458432008116849176335698328467589701502

9994964015837715826547570741876103960897033086144180940005876481923674608561145237190113060062948510754472911713041399933738592023802473760487124696183432

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.03230858, 0.30681659, 1.58810841 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.16430911, 0.74560173, 2.28701682 ], [ 0.49346797, -0.58534684, 1.89440707 ], [ 1.29385933, 2.22174089, 0.15443898 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.85576707, 2.95416113, -0.9215205 ], [ 2.36004598, 2.64601346, 0.8258608 ], [ -0.11430119, 2.81545699, -1.16935455 ], [ 1.18821175, 3.90700658, -0.93946325 ], [ 2.78341496, 1.90706887, 1.85978895 ], [ 3.66845337, 2.28113813, 2.37229889 ], [ 2.5415027, 0.19529772, 3.14282813 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32667473, -1.16291281, -0.43543053 ], [ -0.5490265, -0.57621603, -1.86645661 ], [ -3.08335334, -0.83555208, -0.73889573 ], [ -1.76656978, -2.03710409, 0.88167407 ], [ -4.24611656, -1.33934128, -0.16449772 ], [ -3.1400004, -0.16892968, -1.59725042 ], [ -4.1710195, -2.19268645, 0.93525899 ], [ -5.2150975, -1.07014113, -0.57746151 ], [ -2.92974021, -2.543538, 1.45822206 ], [ -5.08100457, -2.58708063, 1.38025929 ], [ -2.86742403, -3.2146581, 2.31141553 ], [ -0.79585696, -2.32882376, 1.27915446 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_992" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1605/MD_2073027550596837350911605.json

null

{"dihedrals": [131.0, 120.0, 257.0], "hash": "2073027550596837350911605193717670563075449972383393771908904797397039440384686875716227675964877748055136030117260602009004800217083455636016949061973901", "id": "MD_2073027550596837350911605"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1029948612202415548208321

10299486122024155482083219351966196694394519868299860132575830167163909505249374385136428905286865213721867030908930489872952456759851448976431823618272768

2025-04-16T20:11:35

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.098683

[ [ 0.00022567, 0.00297227, 0.00201466 ], [ -1.01695771, -0.16716444, -0.80978389 ], [ -0.00146393, 0.00063529, 0.00368782 ], [ -0.00458268, 0.0017331, -0.0019773 ], [ -0.04509016, 0.18111122, 0.07692728 ], [ 2.12232015, 1.75561955, 1.44814586 ], [ -0.12160165, 0.02920167, -0.12197103 ], [ -0.00248274, 0.00213071, -0.001628 ], [ 0.10115085, 0.06195369, -0.03473933 ], [ 0.00060636, -0.00281188, -0.00212034 ], [ -0.0034376, 0.00276385, -0.00142561 ], [ -0.00732842, 0.00134491, -0.00209362 ], [ -0.00346245, 0.00008705, 0.00460531 ], [ -1.44210047, -1.39333916, -0.38455555 ], [ 0.79429691, -0.2805127, -0.21630626 ], [ -0.00016232, 0.00065348, -0.00056079 ], [ 0.00277953, -0.00003373, -0.00134571 ], [ -0.00186793, 0.00092536, -0.00035465 ], [ -0.35554397, -0.20311784, 0.04365724 ], [ -0.00229575, 0.00124091, 0.00018834 ], [ -0.0005492, 0.00071281, 0.00009648 ], [ -0.00409283, 0.00016738, -0.00015638 ], [ -0.00202156, 0.00331854, -0.00130056 ], [ -0.00054888, -0.00058098, 0.00089589 ], [ -0.00180622, 0.00056218, 0.00167877 ], [ -0.00146472, 0.0000577, -0.00048982 ], [ -0.00251829, 0.00036906, -0.00108882 ] ]

[]

null

3.111843

0.307781

null

CO_8394470389928468835037243

8394470389928468835037243868358976149600258154546626785984197122999823194062216955681590937010979720999219593549097415212918402746003829650898123196385866

7470200714877555222405691131881535926280674483257246120587663732819755441151503132541732761658536077177990102526036530311515488289228230598648051465980076

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.1498039, 0.23643673, 1.4824535 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.26916802, 0.693611, 2.18991617 ], [ 0.72268247, -0.73459584, 1.70780697 ], [ 1.18672418, 2.30466667, 0.26924717 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.65465844, 3.11131921, -0.70659644 ], [ 2.24041403, 2.74659419, 0.94794293 ], [ -0.30988135, 2.92177529, -0.94203026 ], [ 0.91055733, 4.0843404, -0.62674559 ], [ 2.76976026, 1.94420747, 1.87974702 ], [ 3.64023356, 2.33867129, 2.40166276 ], [ 2.72653579, 0.08379536, 2.96220672 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33000537, -1.16187184, -0.44518709 ], [ -0.55644328, -0.5737286, -1.86621922 ], [ -3.0546562, -1.02485719, -0.87658876 ], [ -1.80507569, -1.8254226, 1.01979819 ], [ -4.23006454, -1.50412951, -0.30451502 ], [ -3.08020235, -0.52552455, -1.84338414 ], [ -4.19373976, -2.14349593, 0.93226526 ], [ -5.17594011, -1.38229634, -0.82637466 ], [ -2.97888704, -2.30668689, 1.59380854 ], [ -5.11126162, -2.51962968, 1.3776008 ], [ -2.94613971, -2.81370943, 2.55509839 ], [ -0.85939099, -1.97916473, 1.53326757 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1094" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1521/MD_1632247750605827795491521.json

null

{"dihedrals": [139.0, 120.0, 269.0], "hash": "1632247750605827795491521863374351903949652768202011197054315685454635645807477087949661502547931260286079874804595876229880173267568879834379408268859792", "id": "MD_1632247750605827795491521"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5124270596087109632287404

5124270596087109632287404742385685915799239035745863877139510787897947908353414351974768306946681328179743073213202756926214926668329096501833548730160925

2025-04-16T20:49:43

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.124309

[ [ 0.00344084, -0.00272022, 0.00045561 ], [ -1.0683754, -0.45269607, -1.3513517 ], [ 0.0020871, -0.00370281, 0.00229623 ], [ -0.00143622, -0.00701061, -0.00281515 ], [ 0.09779022, 0.28052233, 0.4058153 ], [ 1.46235221, 2.1875165, 1.46262473 ], [ 0.08497698, -0.14000965, -0.17068117 ], [ -0.00117402, 0.00021685, -0.00374315 ], [ 0.10617672, 0.1277661, 0.01077113 ], [ -0.00113982, -0.00814458, 0.00115498 ], [ -0.00152936, -0.00212428, -0.00459814 ], [ -0.00440578, 0.00106638, -0.00809798 ], [ 0.00023784, -0.00910661, 0.00384564 ], [ -1.27221084, -1.5841757, -0.18588668 ], [ 0.81963249, -0.33917406, -0.22132404 ], [ 0.00148151, 0.001351, -0.00146706 ], [ 0.00387116, 0.00058344, -0.0025007 ], [ -0.00163131, 0.00168332, -0.00036589 ], [ -0.21762191, -0.04889891, 0.0744847 ], [ -0.00275927, -0.00005987, -0.00010784 ], [ 0.00150438, 0.00008283, -0.00035811 ], [ -0.00446107, -0.00092123, -0.00186931 ], [ -0.00147589, 0.0017125, -0.00344034 ], [ -0.00098067, -0.00176169, -0.0000732 ], [ -0.00167665, -0.00162489, 0.00087637 ], [ -0.00028557, -0.00013604, -0.00162345 ], [ -0.00238768, -0.00023401, -0.00202078 ] ]

[]

null

3.010477

0.332334

null

CO_3595795478696077977046613

3595795478696077977046613493089492683688370559772159929586699364612999264451981612840820055894181124672672331058273002300190404161462157186047407234000886

2891179610191190689069622033513524698949770400672291513630211232772984081536582410963875925682257673989129707324378695940177538492368387388226193041872372

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.53988031, 1.21373448, 1.86398783 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.72476713, 1.54735344, 2.53373371 ], [ -0.41009502, 1.09570825, 2.37747568 ], [ 1.82824654, 1.20689857, -0.18160511 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.85536715, 1.04227661, -1.54476949 ], [ 2.95284393, 1.51876886, 0.45612088 ], [ 0.96755251, 1.17017525, -2.01073095 ], [ 2.659153, 1.45008945, -1.99995485 ], [ 2.88483557, 1.67375083, 1.78634424 ], [ 3.82485799, 1.92661689, 2.27473661 ], [ 1.73887332, 1.70304529, 3.60754888 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32602181, -1.16350602, -0.43176912 ], [ -0.54929821, -0.59150459, -1.86701187 ], [ -3.08353186, -0.83531502, -0.73966813 ], [ -1.76656978, -2.03710409, 0.88167407 ], [ -4.24641644, -1.33865489, -0.16560145 ], [ -3.14045583, -0.16571932, -1.59571258 ], [ -4.17148556, -2.19250766, 0.93406047 ], [ -5.21548837, -1.06738796, -0.57710821 ], [ -2.93048424, -2.54236264, 1.45815979 ], [ -5.08183414, -2.58603524, 1.37929896 ], [ -2.86868269, -3.21060261, 2.31374829 ], [ -0.79444756, -2.30858596, 1.28939345 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_292" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3411/MD_9935397422263837223093411.json

null

{"dihedrals": [75.0, 120.0, 257.0], "hash": "9935397422263837223093411021471992995979314690176429341065590315477024870612578383260443968118806851443526473537136175563626693275532475510123846829508081", "id": "MD_9935397422263837223093411"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5124200183350828327433532

5124200183350828327433532102047339127336339386225809576552165046495377923749947548323428004303691467047534293820601702824546521680962097365770251053588081

2025-04-16T16:09:58

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.030005

[ [ 0.00172989, 0.00259799, 0.00124043 ], [ -0.74060508, -0.12390138, -0.86276225 ], [ -0.00085119, 0.00225656, 0.00264211 ], [ -0.00275453, 0.00156884, -0.00395253 ], [ -0.01704313, 0.28118792, -0.02586295 ], [ 1.9374263, 1.80376678, 1.52827576 ], [ -0.12307234, 0.02303724, -0.12796083 ], [ -0.00251646, 0.00342861, -0.00298048 ], [ 0.10298413, 0.03283284, -0.02738205 ], [ 0.00113257, -0.0033347, -0.00217515 ], [ -0.00342544, 0.00356696, -0.00142931 ], [ -0.00825796, 0.00314989, -0.00212471 ], [ -0.00312766, 0.00101077, 0.00450116 ], [ -1.25720743, -1.49265519, -0.1732825 ], [ 0.66331798, -0.20540642, -0.35343371 ], [ 0.00092439, 0.00003763, -0.0014737 ], [ 0.00185708, 0.000665, -0.00147259 ], [ -0.00280843, 0.00035658, -0.00077244 ], [ -0.531457, -0.34018555, 0.06007035 ], [ -0.00080222, 0.0016571, -0.00088939 ], [ 0.00026446, 0.00165647, -0.0006248 ], [ -0.00547461, -0.00054749, -0.00204779 ], [ -0.00256146, 0.00297864, -0.00391289 ], [ 0.00022794, -0.00029975, 0.00130425 ], [ -0.00217, 0.00094543, 0.00036687 ], [ -0.00186933, -0.00066196, -0.00122134 ], [ -0.00386046, 0.00029122, -0.00263951 ] ]

[]

null

3.056603

0.304458

null

CO_1269757059217871733307942

12697570592178717333079421943867512862697925753720928260311179332772931297090436631270182848095210150478848257376047667151169788530490217071400946668043114

9479129824208844708443982915636864282959155877460155065628546685772422156478844406526098904485474215091111587650909209691026305160401569364197474937962278

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.99821076, 0.38691759, 1.65340546 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.14803389, 0.81675135, 2.32678836 ], [ 0.43803758, -0.45243456, 2.04246321 ], [ 1.39694374, 2.11848945, 0.05320513 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.04913432, 2.7589278, -1.11080534 ], [ 2.48246851, 2.54115678, 0.69582771 ], [ 0.07803249, 2.66964911, -1.37666911 ], [ 1.45962345, 3.67439129, -1.22053807 ], [ 2.84570469, 1.89054941, 1.80607204 ], [ 3.74679604, 2.25781855, 2.29510243 ], [ 2.47972537, 0.31917446, 3.23222939 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33180288, -1.15432612, -0.43068 ], [ -0.55035531, -0.58649385, -1.86603283 ], [ -2.96033547, -1.3686449, -1.01760454 ], [ -1.91116198, -1.47946451, 1.14417639 ], [ -4.14931264, -1.846811, -0.46939561 ], [ -2.90443895, -1.13660609, -2.07958848 ], [ -4.21925988, -2.13952089, 0.88849612 ], [ -5.02001519, -1.99076281, -1.10416031 ], [ -3.09603261, -1.95818609, 1.69410679 ], [ -5.14465349, -2.51294802, 1.31960457 ], [ -3.14414044, -2.1955605, 2.75421953 ], [ -1.04562128, -1.37358434, 1.78453669 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_897" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9478/MD_8861761855406259523179478.json

null

{"dihedrals": [123.0, 120.0, 287.0], "hash": "8861761855406259523179478756314452299669051580778542064414329907261468041003627777001618603580378617621134609670509711216772979066998922396353192961294062", "id": "MD_8861761855406259523179478"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1030029011574094035853143

103002901157409403585314313463277189689519784562820346858420251236291141904658997591514731968687745183403210366974441614789485612470921629874109607450543

2025-04-16T16:09:52

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.182978

[ [ 0.00047101, 0.00230613, 0.00153282 ], [ -1.08995428, -0.15906345, -0.93943173 ], [ -0.00141479, 0.00136223, 0.00342637 ], [ -0.0036635, -0.0002161, -0.00315834 ], [ -0.02936355, 0.08030506, 0.15904996 ], [ 2.2000649, 1.72450881, 1.26535574 ], [ -0.05590063, 0.0344875, -0.08011591 ], [ -0.00275548, 0.0017987, -0.00125296 ], [ 0.10663302, 0.04842337, -0.0398771 ], [ 0.00102273, -0.00386094, -0.00287292 ], [ -0.00444589, 0.00277342, -0.00149591 ], [ -0.00823854, 0.00337342, -0.00179132 ], [ -0.0037028, 0.00068823, 0.00461418 ], [ -1.41764817, -1.0192672, 0.17471962 ], [ 0.46655035, -0.57677257, -0.60745843 ], [ 0.00052567, -0.00043537, -0.00041096 ], [ 0.00368407, -0.00010303, -0.00140906 ], [ -0.00070251, 0.00087723, 0.00169714 ], [ -0.15200211, -0.14678948, 0.05748325 ], [ -0.00119428, -0.00033643, 0.00166716 ], [ 0.00124419, -0.00106919, 0.00040638 ], [ -0.0023612, 0.000957, 0.00391446 ], [ 0.00092667, 0.00181635, 0.00320373 ], [ -0.00148045, -0.00009984, -0.00027832 ], [ -0.00280283, 0.0010911, 0.00000868 ], [ -0.00217906, 0.00288269, 0.00074423 ], [ -0.00131254, 0.00036236, 0.00172925 ] ]

[]

null

3.068443

0.293576

null

CO_1162559095716413456105536

11625590957164134561055363037725921534056461138832729629249067336769511372999543031936970435799808258455583168156368232107079209246449308511634098194658544

5061523883620721258665725333537924971135730036563341551919879106178859972222054564149279017763150930919256521033875334526390186091617104547945991741909981

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.08029047, 0.25912567, 1.53385385 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.20461699, 0.70404491, 2.2417656 ], [ 0.59124601, -0.67938277, 1.78638357 ], [ 1.24066915, 2.26585505, 0.21028024 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.75593843, 3.0377089, -0.81701271 ], [ 2.29950901, 2.69298848, 0.89096087 ], [ -0.21192277, 2.87370023, -1.05792523 ], [ 1.05106296, 4.00251965, -0.788929 ], [ 2.76824909, 1.91343496, 1.87479411 ], [ 3.64593167, 2.29303225, 2.39569799 ], [ 2.62014321, 0.11949527, 3.05603438 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33509901, -1.15593445, -0.44150892 ], [ -0.56012099, -0.58947379, -1.86560721 ], [ -2.3747093, -0.78039905, 1.00817144 ], [ -2.49010365, -2.16485975, -0.9557198 ], [ -3.54078397, -1.37279668, 1.48601924 ], [ -1.89120045, 0.00952251, 1.57674979 ], [ -4.18203396, -2.36428316, 0.74749796 ], [ -3.95425861, -1.05336113, 2.43951765 ], [ -3.65514602, -2.75944968, -0.47920717 ], [ -5.09364715, -2.82150244, 1.12379776 ], [ -4.15492555, -3.52511921, -1.06767192 ], [ -2.08365258, -2.46882858, -1.91933739 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1024" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2254/MD_4996824010091093401782254.json

null

{"dihedrals": [135.0, 120.0, 149.0], "hash": "4996824010091093401782254266789635010302211682050636102043736557857389001028593941398521065373772948904450124044131331271428859018485778280917609712771438", "id": "MD_4996824010091093401782254"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1078549219857873657230347

10785492198578736572303470228342599644623327093252436427672317612392653323924856127242587253889508535875284864958873639031728483046677298094085786753221928

2025-04-17T18:06:06

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.169274

[ [ 0.00037914, 0.00235325, 0.00180822 ], [ -1.15172365, -0.1662269, -0.72109465 ], [ -0.00188926, -0.00012597, 0.00325467 ], [ -0.00255988, -0.00097542, -0.00428424 ], [ -0.02628599, 0.09258807, 0.10348168 ], [ 2.39850769, 1.64796575, 1.18312395 ], [ -0.08616294, 0.00863219, -0.11708452 ], [ -0.00258454, 0.00140145, -0.00158036 ], [ 0.09701799, 0.08047505, -0.05012875 ], [ 0.00039658, -0.00281615, -0.0017683 ], [ -0.00320743, 0.00235262, -0.00129265 ], [ -0.00764822, 0.00173458, -0.00161655 ], [ -0.00400251, -0.00045822, 0.00463892 ], [ -1.55653293, -0.87332674, 0.01555477 ], [ 0.50451694, -0.63767992, -0.39590202 ], [ -0.00062184, -0.00061808, -0.00002313 ], [ 0.00517748, -0.00093476, -0.00158886 ], [ -0.00044867, 0.00026089, 0.00190714 ], [ -0.15598454, -0.15749452, -0.02823645 ], [ -0.00046279, -0.00064063, 0.00199359 ], [ 0.00121084, -0.00120165, 0.00108373 ], [ -0.00258789, 0.00089409, 0.00329677 ], [ 0.00160545, 0.00112108, 0.0038406 ], [ -0.00095076, -0.00056924, -0.00047901 ], [ -0.00221359, 0.00039876, -0.00011633 ], [ -0.00186304, 0.00220499, -0.00003366 ], [ -0.00108164, 0.00068543, 0.00124545 ] ]

[]

null

3.141403

0.293029

null

CO_1551561019106701926842409

155156101910670192684240916858836977263789739882339982166967106990786051162756382551317428721087829406137679071919929148594341522553579997085083210442453

11599206923364912297094120259902712763174313955636423419708856286807122013618691897531433898172596326981278061277216373554126257321385681534057001579283353

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.19876486, 0.1896561, 1.41186238 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.29768503, 0.65546415, 2.14594861 ], [ 0.81903103, -0.81772318, 1.56300692 ], [ 1.07762353, 2.36565273, 0.39539509 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.44972276, 3.22734315, -0.47021643 ], [ 2.11244635, 2.8103111, 1.09994969 ], [ -0.50490125, 2.98653463, -0.69912086 ], [ 0.63344491, 4.20376551, -0.29311783 ], [ 2.71304522, 1.95854291, 1.9416027 ], [ 3.56701646, 2.35907477, 2.48555745 ], [ 2.80289069, 0.01386681, 2.86046948 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33410792, -1.16212514, -0.4559797 ], [ -0.56714127, -0.58129869, -1.86577961 ], [ -2.49629909, -0.63452031, 0.88551628 ], [ -2.35439894, -2.32837841, -0.81353714 ], [ -3.65605969, -1.23270758, 1.3741206 ], [ -2.10697049, 0.26532069, 1.35175978 ], [ -4.16618762, -2.3793528, 0.77283015 ], [ -4.16477954, -0.79646141, 2.23034481 ], [ -3.51075302, -2.92902114, -0.32663683 ], [ -5.07224692, -2.8412317, 1.15678175 ], [ -3.90267919, -3.82253521, -0.80653891 ], [ -1.84777334, -2.75697722, -1.67767831 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1176" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4640/MD_1199046522355306574014640.json

null

{"dihedrals": [147.0, 120.0, 161.0], "hash": "11990465223553065740146404509728716009915660953610014041248605489980555228548770948929703118132433411365240604807032300565356014421412220714461076254371910", "id": "MD_1199046522355306574014640"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1078519573392302647471153

10785195733923026474711534467541909792731085880168779621571371760613782171902004323907290320004443870092238089000830331425150641158087454810961022693007418

2025-04-16T17:32:52

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.139277

[ [ 0.00030513, 0.00243409, 0.00147608 ], [ -1.20194586, -0.15232093, -0.8313107 ], [ -0.00099841, 0.00079404, 0.00367845 ], [ -0.00344812, -0.00006401, -0.00440259 ], [ -0.01586378, 0.03973998, 0.14843838 ], [ 2.18030337, 1.82502436, 1.2984597 ], [ -0.07548391, 0.05369863, -0.11930998 ], [ -0.00278035, 0.00166064, -0.00137853 ], [ 0.11178155, 0.05697161, -0.02900633 ], [ 0.00124761, -0.00388536, -0.00316892 ], [ -0.00418411, 0.00229845, -0.00201981 ], [ -0.0084481, 0.00267693, -0.00209203 ], [ -0.00365469, 0.00002345, 0.00459154 ], [ -1.54947033, -1.13111758, -0.217494 ], [ 0.85270886, -0.66694683, -0.30788869 ], [ 0.00025204, 0.0007668, -0.00139989 ], [ 0.00281212, -5e-8, -0.00210961 ], [ -0.00118776, 0.00205965, 0.00135764 ], [ -0.26981386, -0.04605807, 0.04961259 ], [ -0.00230372, 0.00188364, 0.0028147 ], [ 0.00056683, 0.00107047, 0.00150884 ], [ -0.00373348, 0.00192651, 0.00213923 ], [ -0.00090347, 0.00514206, 0.00251413 ], [ -0.00091798, -0.00006283, 0.001493 ], [ -0.00129826, 0.00093712, 0.00405681 ], [ -0.00119287, 0.00138514, 0.00071257 ], [ -0.00234845, -0.00003791, -0.00127258 ] ]

[]

null

3.125769

0.312597

null

CO_8436107349609233517840634

8436107349609233517840634624517317832915106978186857756753524965207648358817979535128760581912905991773543206108786943168725153454247968830987270382576787

6615326152212113955668770694864851415648886976458442670433038988435717599342394787991733757449765140167581111840980818011908291481093219264463752870918937

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.11765639, 0.23464552, 1.49648278 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.23496068, 0.68660666, 2.2109288 ], [ 0.65662951, -0.72382088, 1.72238835 ], [ 1.18672418, 2.30466667, 0.26924717 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.65465844, 3.11131921, -0.70659644 ], [ 2.23854585, 2.73809558, 0.95604416 ], [ -0.30988135, 2.92177529, -0.94203026 ], [ 0.90972085, 4.08460904, -0.62638374 ], [ 2.75113539, 1.93054072, 1.89436513 ], [ 3.62179746, 2.31741641, 2.4216656 ], [ 2.67864138, 0.08214886, 2.99532361 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32586818, -1.1682045, -0.44519976 ], [ -0.55300599, -0.57176401, -1.86655117 ], [ -3.0715046, -0.55749949, -0.40794847 ], [ -1.77374152, -2.37413692, 0.50091093 ], [ -4.22694888, -1.1288369, 0.11306062 ], [ -3.12139104, 0.37801066, -0.9602091 ], [ -4.16010102, -2.32461405, 0.82865992 ], [ -5.18712338, -0.64259266, -0.0407888 ], [ -2.93213369, -2.94754704, 1.02443145 ], [ -5.06705227, -2.76741353, 1.23244953 ], [ -2.87460377, -3.87816388, 1.58381767 ], [ -0.81199032, -2.86305837, 0.64943468 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1088" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2274/MD_1084940024137745793282274.json

null

{"dihedrals": [139.0, 120.0, 233.0], "hash": "10849400241377457932822743177105363564832223961189909870705993078187338505728104474952926821167316689857064674687180011767902398861632360889143859446804878", "id": "MD_1084940024137745793282274"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1079608989827560556231625

10796089898275605562316258645372354436074643427467907792374147900933774375748438311779581944270316315454828788223649821155422486659138145380321898482760417

2025-04-16T18:35:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,660.929227

[ [ 0.00284131, -0.00183867, 0.00142311 ], [ -1.08710769, -0.7647034, -1.42507824 ], [ -0.00038193, -0.00161655, 0.0009789 ], [ -0.00286908, -0.00565745, -0.00052742 ], [ 0.16357468, 0.4908746, 0.5518414 ], [ 1.54714052, 2.22469326, 1.38001903 ], [ 0.48783471, 0.01061664, -0.41556194 ], [ -0.0002727, 0.00012702, -0.00440652 ], [ 0.36186668, 0.21501956, -0.07358429 ], [ -0.00113592, -0.00504735, 0.00192921 ], [ -0.00102514, -0.00016533, -0.0034948 ], [ -0.00303739, 0.002831, -0.00827106 ], [ -0.00143911, -0.00480658, 0.00474036 ], [ -1.76139716, -2.04346431, 0.37517405 ], [ 0.48825376, -0.06506938, -0.4043524 ], [ -0.00085491, 0.00134908, -0.00118369 ], [ 0.00273334, -0.0002089, -0.00148478 ], [ 0.00045227, -0.00107377, 0.00114437 ], [ -0.19592134, -0.03742654, 0.01855225 ], [ -0.0010327, -0.00148878, 0.00020874 ], [ 0.00077946, -0.00008401, -0.00172819 ], [ -0.00018933, -0.00391817, 0.00185162 ], [ 0.0025917, -0.0037534, 0.00058772 ], [ -0.00106577, -0.00090966, -0.00084179 ], [ -0.00191586, -0.0014762, -0.00001423 ], [ 0.00094304, -0.00068211, 0.00032981 ], [ 0.00063454, -0.0021206, 0.00174874 ] ]

[]

null

3.040947

0.386849

null

CO_4500560940758625511899640

4500560940758625511899640330036922227609299161391341073859968221900717169837700969124388457000711589398665818082744926727190033390849441187196412393162073

8166240849123936974888953210958206170273434872858039139770355895434124140186718178142163796977767527495951076343629861911337844962723614261565542833802306

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.50665267, 1.5904314, 1.75700757 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.70096754, 1.86942786, 2.4347581 ], [ -0.47095904, 1.79366933, 2.18363871 ], [ 1.86890171, 0.78109661, -0.06997578 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.92937142, 0.24279503, -1.33196939 ], [ 2.99931668, 1.03698882, 0.57965452 ], [ 1.11149593, 0.39852287, -1.90513735 ], [ 2.81640103, 0.38792719, -1.79409019 ], [ 2.89895795, 1.56394046, 1.80913859 ], [ 3.84490897, 1.75967581, 2.31159967 ], [ 1.69235088, 2.30798071, 3.42731066 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31287306, -1.17910801, -0.43838588 ], [ -0.57512946, -0.60013642, -1.86621378 ], [ -1.8392207, -2.08617682, 0.84306395 ], [ -3.05247353, -0.74737429, -0.74606388 ], [ -3.04272047, -2.55402819, 1.36800178 ], [ -0.8935678, -2.42628301, 1.26166316 ], [ -4.25148899, -2.11717388, 0.83475005 ], [ -3.03545085, -3.26041911, 2.19442632 ], [ -4.2555091, -1.2113814, -0.22518075 ], [ -5.19066068, -2.48235606, 1.24277256 ], [ -5.19831944, -0.86923271, -0.64517778 ], [ -3.05313852, -0.03480252, -1.56895093 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_11" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1423/MD_3710425854717386928331423.json

null

{"dihedrals": [55.0, 120.0, 71.0], "hash": "3710425854717386928331423382804443934798223738140977724278643482620902070364567212044032534836748024252195373449791079592697564493323494804007797051397094", "id": "MD_3710425854717386928331423"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1079735349941598011545886

10797353499415980115458862487705796765924332512155434487244586696356570152196346758961392805612737849265934585087527716041120663853209605156248934022026387

2025-04-16T21:12:44

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.100991

[ [ 0.00097658, -0.00035332, -0.00322955 ], [ -0.72436395, -0.06082791, -1.06372234 ], [ 0.00237407, 0.00132724, 0.00061397 ], [ -0.00480982, 0.0022865, -0.00416391 ], [ -0.15078743, 0.10156556, 0.16623499 ], [ 2.41026614, 1.54218595, 1.35837047 ], [ -0.21767501, -0.00372862, -0.05477901 ], [ -0.0037925, 0.00212444, 0.00434116 ], [ 0.01504488, 0.07293038, 0.05905769 ], [ 0.00060194, 0.00707173, -0.00060951 ], [ -0.00542935, -0.00108652, 0.00092234 ], [ -0.00665596, -0.00251658, 0.00335733 ], [ 0.00378393, -0.00039867, -0.00433032 ], [ -1.37982572, -1.38060246, -0.00652259 ], [ 0.34869035, -0.17147361, -0.51407781 ], [ -0.0039096, 0.00128138, -0.00513327 ], [ 0.00059275, 0.00180397, 0.00466029 ], [ 0.00063116, 0.00081134, 0.00074453 ], [ -0.28963219, -0.10001617, 0.04277218 ], [ -0.00003275, -0.0012354, 0.00274629 ], [ 0.00022254, 0.00117268, 0.00016269 ], [ 0.00126946, -0.00118083, 0.00236765 ], [ 0.00306271, -0.0026569, 0.00274368 ], [ 0.00087448, -0.0015903, 0.00124292 ], [ -0.00129779, -0.00066423, 0.00449774 ], [ 0.00086893, -0.00142551, 0.00172689 ], [ -0.00104784, -0.00480415, 0.00000552 ] ]

[]

null

3.167474

0.296744

null

CO_4636543768995700937011917

4636543768995700937011917572167892000267742641168626510990180085764856938350870808203437593463748283393598276018329980653009000509330721352582749290927519

11711800471171098867502316604502563573675264505442752685765845241542800224363910453043855966144653467238728487495264885115588895282363279188442137824243651

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.83055426, 0.40113909, 0.49718376 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.84913704, 0.87062168, 1.33750398 ], [ 2.03095316, -0.44546157, -0.15096659 ], [ 0.46345373, 2.18882191, 1.31024189 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.70698861, 2.90459717, 1.24873135 ], [ 1.42395286, 2.63111444, 2.11265507 ], [ -1.51077252, 2.38646076, 0.92137974 ], [ -0.86467125, 3.50890616, 2.04165597 ], [ 2.59153523, 1.97644959, 2.12277008 ], [ 3.35065543, 2.37365744, 2.79444114 ], [ 3.81630954, 0.37929244, 1.36148616 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.30066238, -1.18894954, -0.4258532 ], [ -0.53823033, -0.58469618, -1.86563293 ], [ -1.93458109, -2.5197402, 0.15555868 ], [ -2.9586365, -0.35789883, -0.10511404 ], [ -3.13674815, -3.03438386, 0.63688772 ], [ -1.06207561, -3.16631205, 0.0751427 ], [ -4.25200255, -2.20977498, 0.74749513 ], [ -3.19980981, -4.07936567, 0.92994467 ], [ -4.1601468, -0.87003216, 0.37440415 ], [ -5.19075409, -2.60863806, 1.12325557 ], [ -5.03045849, -0.22297104, 0.45457819 ], [ -2.89127408, 0.68390711, -0.40520472 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1805" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6862/MD_8064905720973010216426862.json

null

{"dihedrals": [199.0, 120.0, 35.0], "hash": "8064905720973010216426862301631629539018328144888152517079319199142122109421757199164453803662882820736441640508680777386673256630021108339689656593131644", "id": "MD_8064905720973010216426862"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1030320372388195547559371

10303203723881955475593712697096652320475371329489059996896681817872417404361615966255579700597323328818366697383351732178699373607359758089436657139595082

2025-04-16T17:54:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.06986

[ [ -0.00186518, -0.00246715, 0.00069845 ], [ -0.9352723, -0.38519739, -0.51956793 ], [ -0.00268434, 0.00050067, 0.00062804 ], [ -0.00329395, -0.00590091, 0.00283888 ], [ -0.10114812, 0.31564325, 0.04114567 ], [ 2.40575367, 1.67119722, 1.49561877 ], [ -0.20418556, -0.01963315, -0.18613503 ], [ -0.00044343, -0.002839, -0.00045385 ], [ 0.04808206, 0.11156961, -0.01145637 ], [ -0.00002218, -0.00489992, -0.00316022 ], [ -0.00104658, -0.00051301, 0.0016735 ], [ -0.00267754, 0.00292691, 0.00166377 ], [ -0.00341745, 0.00225098, -0.00141125 ], [ -1.78523181, -1.2348938, -0.67867771 ], [ 0.89691992, -0.37412839, -0.19511577 ], [ 0.00566046, 0.00113293, -0.00708296 ], [ -0.00239755, 0.00259042, -0.00675349 ], [ -0.00266954, -0.00299522, 0.00243282 ], [ -0.30588567, -0.07156689, 0.05114275 ], [ -0.00236162, -0.00260001, 0.00222374 ], [ -0.00154544, -0.00356394, 0.0034778 ], [ -0.00204595, -0.00093798, 0.00170482 ], [ -0.00174475, -0.00189592, 0.00150559 ], [ -0.00095455, 0.00073964, -0.00037372 ], [ -0.00064457, -0.00027693, 0.00393877 ], [ 0.00179896, 0.00311335, -0.00079204 ], [ 0.00332304, 0.00264463, 0.00028697 ] ]

[]

null

3.288986

0.326871

null

CO_2211321970475251548947165

2211321970475251548947165815121180745729136654390720632287651951988067897888769631293030315280114908040083421754541714264508189879360177235385398717539002

12292724733819945457474487517081060976018590234555571572282868402008020822290050012546116864785106144686952127019521452572792823600822435456907587359813602

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.46754172, 0.15105159, 1.11835838 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.528588, 0.64274282, 1.89137121 ], [ 1.34825637, -0.92279476, 1.03043012 ], [ 0.81019078, 2.41545327, 0.74385009 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.05320982, 3.32470675, 0.18362641 ], [ 1.80789316, 2.88528259, 1.48257148 ], [ -0.96531612, 2.96039417, -0.05518612 ], [ -0.03796112, 4.23423844, 0.62070684 ], [ 2.65800026, 2.00916257, 2.0309887 ], [ 3.46845514, 2.43830089, 2.61746549 ], [ 3.2223099, -0.03953223, 2.37213889 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31899743, -1.18257903, -0.4751002 ], [ -0.56658359, -0.55997849, -1.86572201 ], [ -3.08057949, -0.8399786, -0.74845678 ], [ -1.76656978, -2.03710409, 0.88167407 ], [ -4.24465329, -1.35071283, -0.18364254 ], [ -3.13272754, -0.1730782, -1.60714019 ], [ -4.17139806, -2.20690698, 0.91421831 ], [ -5.21207782, -1.08525462, -0.60274455 ], [ -2.93220064, -2.55079921, 1.44737593 ], [ -5.08231769, -2.60809691, 1.35122523 ], [ -2.87419999, -3.22082876, 2.30174752 ], [ -0.79776717, -2.3077162, 1.29724494 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1442" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6146/MD_3157725143028339246796146.json

null

{"dihedrals": [167.0, 120.0, 257.0], "hash": "3157725143028339246796146981176315811037638811461347300407160556228946987045646188093290975807566211327519779138746928124446781491341642732976476335214574", "id": "MD_3157725143028339246796146"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1080079246477770905591130

10800792464777709055911309659168246646597785934330136629570032579809952453720089820486079070269781428351224172732356370755510047064840312081624358558348682

2025-04-16T18:05:53

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.068623

[ [ -0.00193863, -0.00258883, 0.00072224 ], [ -0.95289465, -0.38038302, -0.51054573 ], [ -0.00278015, 0.00046785, 0.0006251 ], [ -0.0032466, -0.00597231, 0.00310495 ], [ -0.09362232, 0.30520041, 0.03875575 ], [ 2.41900452, 1.67924746, 1.48020157 ], [ -0.20313102, -0.01583499, -0.18908756 ], [ -0.0004069, -0.00285682, -0.00051146 ], [ 0.04961974, 0.11204215, -0.00962111 ], [ -0.00013821, -0.00495498, -0.00296141 ], [ -0.001065, -0.0005501, 0.00177666 ], [ -0.00278756, 0.00302811, 0.0017191 ], [ -0.00333394, 0.00231145, -0.00154842 ], [ -1.80050958, -1.19550163, -0.66643867 ], [ 0.9221725, -0.43571791, -0.18718654 ], [ 0.00565831, 0.00105908, -0.00705595 ], [ -0.00223578, 0.00238741, -0.00661513 ], [ -0.00274226, -0.00275428, 0.0028239 ], [ -0.32234985, -0.05359596, 0.03917969 ], [ -0.00233656, -0.00250009, 0.00260698 ], [ -0.00163022, -0.0036972, 0.00353148 ], [ -0.00189801, -0.00141802, 0.00162991 ], [ -0.00175805, -0.00200427, 0.00177665 ], [ -0.00090406, 0.00028541, -0.00065733 ], [ -0.00043817, -0.00084085, 0.0041392 ], [ 0.00224684, 0.00293938, -0.00061333 ], [ 0.00344562, 0.00220255, 0.00024945 ] ]

[]

null

3.295823

0.328729

null

CO_8792138649557474822854042

8792138649557474822854042422402641542985264291711608466773782931822667403396122848543607782003343144897683823962903800009472784664934492604621903335150222

10318372352172016548142194163562233679897900925288348011736783774995599855333640305821860271245538509963674559956905711883539923320068112153574606213497731

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.46420184, 0.1501924, 1.12142421 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.52524085, 0.64139645, 1.89472325 ], [ 1.34070714, -0.92344058, 1.03656784 ], [ 0.81019078, 2.41545327, 0.74385009 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.05320982, 3.32470675, 0.18362641 ], [ 1.80795949, 2.88473701, 1.48278269 ], [ -0.96531612, 2.96039417, -0.05518612 ], [ -0.03799187, 4.23423603, 0.62071535 ], [ 2.65667463, 2.00788552, 2.03234141 ], [ 3.46746244, 2.43651336, 2.61873298 ], [ 3.21709867, -0.04113682, 2.37780425 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31832494, -1.18379128, -0.47542786 ], [ -0.56584717, -0.55910124, -1.8658025 ], [ -3.08596073, -0.75385241, -0.66884102 ], [ -1.75772383, -2.1337057, 0.79814402 ], [ -4.24589759, -1.27649049, -0.1074648 ], [ -3.14492752, -0.01022757, -1.46141477 ], [ -4.16418704, -2.23005078, 0.90694747 ], [ -5.21769704, -0.94383388, -0.46384397 ], [ -2.92030804, -2.65949579, 1.36015115 ], [ -5.0728822, -2.63918055, 1.34120962 ], [ -2.85579143, -3.40420366, 2.1497754 ], [ -0.78468444, -2.47044772, 1.15086278 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1441" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8229/MD_5215887828165663173118229.json

null

{"dihedrals": [167.0, 120.0, 251.0], "hash": "5215887828165663173118229905873212918681302492656032944867336584357929313642477407895488697156715073542752361069994301696203362068454414306176000691165127", "id": "MD_5215887828165663173118229"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1080281173909292848835623

10802811739092928488356238832682969199353114215335187743994611196312155081623254272445676045118793635657008180884926170773392571812737594948832992793875064

2025-04-16T17:31:20

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.134203

[ [ 0.00190027, -0.00045307, 0.00006788 ], [ -1.00904936, -0.49714559, -1.33344263 ], [ 0.00034153, 0.00017937, 0.00111782 ], [ -0.00152211, -0.00242539, -0.00172107 ], [ 0.08672853, 0.265087, 0.39422133 ], [ 1.77650333, 2.10697637, 1.20865455 ], [ 0.07214725, -0.1249903, -0.15733066 ], [ -0.00069622, 0.00140851, -0.00307899 ], [ 0.11392955, 0.13007237, -0.00086234 ], [ -0.00129339, -0.00316995, 0.00072688 ], [ -0.00208979, 0.00109488, -0.00409787 ], [ -0.00468133, 0.00405318, -0.00618183 ], [ -0.00132846, -0.00238603, 0.00201112 ], [ -1.07993774, -1.46333668, 0.21678064 ], [ 0.36082619, -0.19385331, -0.45290226 ], [ 0.00092537, 0.00053638, -0.00158919 ], [ 0.00293678, 0.00070584, -0.00154663 ], [ 0.00043345, -0.00178546, 0.001218 ], [ -0.31668382, -0.20760688, 0.12459225 ], [ -0.00018276, -0.00132805, 0.00252199 ], [ 0.00116564, 0.00074851, 0.00122649 ], [ -0.00077111, -0.00397394, 0.0020061 ], [ 0.00310479, -0.00299349, 0.00302779 ], [ -0.00085656, -0.00004498, 0.00076009 ], [ -0.00120042, -0.00077477, 0.00267964 ], [ 0.00068439, -0.00120006, -0.00006069 ], [ -0.001334, -0.00339445, 0.0012016 ] ]

[]

null

3.009345

0.315769

null

CO_9789572524255646704666761

9789572524255646704666761397354135355055194628433656624948759869520712186256382742540103993021197010002139092881810840760584790038078764127238428298399087

2392585134562968463319129779090534848103930214212590180041266325747118054192494047357325725012055270031686911072727485762302899417118402393778409356680504

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.54252048, 1.19538156, 1.86614178 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.7294134, 1.51736002, 2.5377224 ], [ -0.4051067, 1.06603133, 2.38148605 ], [ 1.82824654, 1.20689857, -0.18160511 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.85536715, 1.04227661, -1.54476949 ], [ 2.95409335, 1.51018463, 0.45773257 ], [ 0.96755251, 1.17017525, -2.01073095 ], [ 2.66082656, 1.44523925, -2.00110337 ], [ 2.88828642, 1.65084303, 1.78955743 ], [ 3.83005441, 1.8941616, 2.27927546 ], [ 1.74679, 1.65438386, 3.61398946 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33057649, -1.16271259, -0.43945745 ], [ -0.55619401, -0.59526874, -1.86678792 ], [ -2.02222452, -2.55799827, -0.10127531 ], [ -2.87595426, -0.31692908, 0.13332915 ], [ -3.22900564, -3.0725596, 0.36443391 ], [ -1.21320818, -3.23446476, -0.37336629 ], [ -4.26367268, -2.20919306, 0.71565475 ], [ -3.36050696, -4.14790671, 0.45649577 ], [ -4.08340418, -0.83329924, 0.59856955 ], [ -5.20692396, -2.60785615, 1.08068142 ], [ -4.88969595, -0.15587539, 0.87055551 ], [ -2.73419064, 0.75423769, 0.04715861 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_253" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9424/MD_8234119306015483511419424.json

null

{"dihedrals": [75.0, 120.0, 23.0], "hash": "8234119306015483511419424269634312065580770679956513267511779653227085765750881123224797416447494161864124296315530444626507856452177121050718189476806774", "id": "MD_8234119306015483511419424"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1080346014338910700013583

10803460143389107000135835285848980956287170658353364932033282426748695053938359283111721411161820670091862208451240623653345967878411665274042717603398708

2025-04-16T21:12:08

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.153869

[ [ 0.00070801, 0.00138407, 0.00034952 ], [ -1.09081434, -0.13423765, -1.02195524 ], [ -0.00030984, 0.00048799, 0.00169015 ], [ -0.00178518, -0.000679, -0.00274221 ], [ -0.04448652, 0.03045114, 0.22064564 ], [ 2.21572752, 1.7832092, 1.09868866 ], [ -0.00515492, 0.04915244, -0.09332833 ], [ -0.00188148, 0.00174835, -0.00129838 ], [ 0.11801566, 0.02294879, -0.02408611 ], [ -0.00001671, -0.00271389, -0.0009867 ], [ -0.00340025, 0.00153206, -0.00254878 ], [ -0.0063592, 0.00237851, -0.00279834 ], [ -0.00222065, -0.00067811, 0.00197356 ], [ -1.18201039, -1.25851628, 0.10730679 ], [ 0.34860625, -0.2061806, -0.42848949 ], [ 0.00143695, 0.00006, -0.00270551 ], [ 0.0004915, 0.0010865, -0.00162401 ], [ 0.00049568, -0.00189526, 0.00073395 ], [ -0.34633612, -0.27315947, 0.1431963 ], [ -0.00015828, -0.0019097, 0.00167554 ], [ 0.00134102, 0.00029577, 0.00141048 ], [ -0.00103306, -0.00429354, 0.00089199 ], [ 0.00301982, -0.00341971, 0.00213598 ], [ -0.00094002, -0.00033535, 0.00048466 ], [ -0.00133993, -0.00135348, 0.00109421 ], [ -0.00021531, -0.00211345, -0.00088393 ], [ -0.0013802, -0.00324933, 0.00116957 ] ]

[]

null

3.049

0.290605

null

CO_8873016945302839490870267

8873016945302839490870267907578848274203229066151527656913761520560854177266108605320543160257673490746516846002632066621732190370000280753551249499673528

10873835606745607976082771499747671091318499597222496681600205214541046570216812307409828935749880385022703521977675623788168594298113725680363856430865193

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.93579279, 0.38132804, 1.66501459 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.07740589, 0.80312455, 2.35863338 ], [ 0.31705637, -0.4393302, 2.02109041 ], [ 1.39694374, 2.11848945, 0.05320513 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.04913432, 2.7589278, -1.11080534 ], [ 2.47339175, 2.52540286, 0.71977782 ], [ 0.07803249, 2.66964911, -1.37666911 ], [ 1.46050666, 3.67371611, -1.22356098 ], [ 2.79888678, 1.8655887, 1.83978269 ], [ 3.69382386, 2.22143444, 2.34812329 ], [ 2.38690022, 0.31740794, 3.27827339 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33146037, -1.15959478, -0.43722974 ], [ -0.5519251, -0.58438658, -1.86636453 ], [ -2.06800645, -2.55659283, -0.20746664 ], [ -2.82663302, -0.31483105, 0.25144099 ], [ -3.27070957, -3.06832781, 0.27003708 ], [ -1.29802554, -3.23417277, -0.57428437 ], [ -4.25631416, -2.20345239, 0.74032757 ], [ -3.43824063, -4.14257068, 0.27787753 ], [ -4.03068533, -0.82986325, 0.72877994 ], [ -5.19640327, -2.59996787, 1.1156338 ], [ -4.798027, -0.1515777, 1.09487657 ], [ -2.65137069, 0.75400782, 0.24924493 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_852" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9603/MD_8950040377399956551949603.json

null

{"dihedrals": [123.0, 120.0, 17.0], "hash": "8950040377399956551949603198000895637743207640576367520852042561689999128419195955621275331187477520577009892693994782919969910603195257782135315751218487", "id": "MD_8950040377399956551949603"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1031063504148228071072986

10310635041482280710729866767356312223792105911182266714087492057801651888434888440870872589454559361981864514392132214521220741417602846052035374685603581

2025-04-16T17:35:02

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.159742

[ [ 0.00064906, 0.00234462, 0.00123631 ], [ -1.05729996, 0.01259227, -1.0266032 ], [ 0.001825, 0.00004934, -0.00060404 ], [ -0.00388776, -0.00084596, -0.00065868 ], [ -0.05054479, 0.01620343, 0.09455184 ], [ 2.21318413, 1.66868742, 1.31146533 ], [ -0.10732283, 0.00689802, 0.02173528 ], [ -0.003577, -0.00062802, 0.0010476 ], [ 0.00710555, 0.04156936, 0.04701832 ], [ 0.00051786, 0.00048103, -0.00302208 ], [ -0.00447615, -0.00032869, 0.00157088 ], [ -0.00724751, -0.00252477, -0.0005121 ], [ 0.00139804, 0.0015969, -0.00294533 ], [ -1.39168697, -1.14158753, -0.0461832 ], [ 0.64598639, -0.58917725, -0.49655683 ], [ 0.00032208, 0.00014739, -0.00273209 ], [ 0.0015433, 0.00138378, -0.00117943 ], [ -0.00086027, 0.00144703, 0.00087093 ], [ -0.23580395, -0.02938119, 0.08782215 ], [ -0.00159479, 0.00190851, 0.00228043 ], [ 0.00092389, 0.00121833, 0.00163228 ], [ -0.00325339, 0.00161602, 0.00284988 ], [ -0.00017396, 0.00441155, 0.00286765 ], [ -0.00058713, 0.00000687, 0.00151605 ], [ -0.00127147, 0.00049027, 0.00301806 ], [ -0.00145759, 0.00108364, 0.00045158 ], [ -0.00240979, 0.00033761, -0.00093758 ] ]

[]

null

3.066373

0.294239

null

CO_1261529832398426596062862

12615298323984265960628629267261260060584951897377931800499049229314848421457133046185496480189514831040235684458847885374034792996864206963133466720969751

12102762641015464417433861969218653346867979309693286256406861309935184688709041558903366575746945975542645165793167152673609636939636892837393536947426584

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.89366684, 0.59360315, 0.29769329 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.90139905, 1.02671462, 1.16977777 ], [ 2.12827317, -0.07221596, -0.5284602 ], [ 0.35638931, 1.95182596, 1.55086299 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.90983951, 2.46152101, 1.70228487 ], [ 1.31071281, 2.35814336, 2.38100368 ], [ -1.64966513, 1.89950301, 1.30418084 ], [ -1.09291252, 2.85515403, 2.6136156 ], [ 2.55332791, 1.89769388, 2.18549735 ], [ 3.30312977, 2.25500179, 2.88960935 ], [ 3.92631301, 0.69182651, 1.04766343 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.30831769, -1.17787516, -0.41658987 ], [ -0.53537094, -0.58998727, -1.86600242 ], [ -3.03563616, -0.4632962, -0.21777511 ], [ -1.81910574, -2.48475831, 0.2749131 ], [ -4.19768658, -1.04756893, 0.27591804 ], [ -3.05254929, 0.5514637, -0.60923459 ], [ -4.17437462, -2.35133722, 0.76986186 ], [ -5.12879533, -0.48614414, 0.27070453 ], [ -2.98333972, -3.07056473, 0.76895599 ], [ -5.08480929, -2.80365882, 1.15472609 ], [ -2.95858168, -4.08590521, 1.15711331 ], [ -0.8861794, -3.04552436, 0.27962573 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2036" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7051/MD_2435630794979338078717051.json

null

{"dihedrals": [215.0, 120.0, 221.0], "hash": "2435630794979338078717051007628134586949606719301175309179261254260738839800701218870292537751288081665169906476913731600692101432686466252015310779735626", "id": "MD_2435630794979338078717051"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1080101740138006129851832

10801017401380061298518326203150293874832501211683052017134525319003637650671131377706318505006607957125692458581951798599162974040687543332696916092320485

2025-04-16T18:29:46

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.11997

[ [ 0.00059, -0.00121539, -0.00259334 ], [ -0.70259206, -0.06943897, -1.09676903 ], [ 0.00193906, 0.00124677, 0.00225169 ], [ -0.00555318, 0.00151379, -0.00265557 ], [ -0.18440132, 0.15946752, 0.18598103 ], [ 2.19470928, 1.5947699, 1.51762808 ], [ -0.18546531, -0.0544998, -0.03975606 ], [ -0.00358153, 0.00199956, 0.00488061 ], [ 0.00357738, 0.07620599, 0.01329831 ], [ 0.00074263, 0.00737704, -0.00060471 ], [ -0.00617629, -0.00237903, 0.0007058 ], [ -0.00702069, -0.00263549, 0.00421906 ], [ 0.00364772, -0.00168127, -0.00295264 ], [ -1.33845303, -1.51735343, 0.06963323 ], [ 0.40130772, -0.09873067, -0.84305572 ], [ -0.0046649, 0.00135846, -0.00446409 ], [ 0.00135591, 0.00216396, 0.00485521 ], [ 0.00031024, 0.00125741, -0.00011694 ], [ -0.16992961, -0.10068158, 0.16954127 ], [ -0.00071988, 0.00129164, 0.00235975 ], [ 0.00025874, 0.00182828, -0.00071647 ], [ 0.00054363, 0.00055999, 0.00263638 ], [ 0.00159165, 0.00303691, 0.00476432 ], [ 0.00067296, -0.00008023, 0.0019973 ], [ -0.00240525, -0.00037719, 0.00218535 ], [ 0.00046813, -0.0015695, 0.0024263 ], [ -0.00075198, -0.00343468, 0.00432089 ] ]

[]

null

3.108574

0.307603

null

CO_1179041006650735816884513

11790410066507358168845137300338450696607773608590230236330051457430792391456793564963734596005026729053344518556028678993640931672881951061532427763251104

8573102242853011006382649758203526888303788024517769871276139148837016506154750703513073877629145312086882748197286782842502229483350575829086648811283822

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.83264625, 0.40361755, 0.49598829 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.85193389, 0.87453879, 1.33474531 ], [ 2.03465915, -0.44142954, -0.15376936 ], [ 0.46345373, 2.18882191, 1.31024189 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.70698861, 2.90459717, 1.24873135 ], [ 1.42450145, 2.63189708, 2.1123994 ], [ -1.51077252, 2.38646076, 0.92137974 ], [ -0.86283128, 3.51375749, 2.03815326 ], [ 2.59333167, 1.97965283, 2.12076552 ], [ 3.35280537, 2.37833083, 2.79124318 ], [ 3.82047667, 0.38575585, 1.35575798 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.30629274, -1.17837763, -0.42165228 ], [ -0.54396079, -0.59285835, -1.86462365 ], [ -1.95248988, -1.56844106, 1.11963135 ], [ -2.94039188, -1.28416009, -1.06241017 ], [ -3.16292387, -2.05722944, 1.60063795 ], [ -1.09123614, -1.48833767, 1.78112789 ], [ -4.2642718, -2.15991464, 0.75131806 ], [ -3.24849769, -2.36442368, 2.63995889 ], [ -4.15375525, -1.77247086, -0.58090719 ], [ -5.20779175, -2.54455153, 1.13016341 ], [ -5.01120242, -1.85119418, -1.24485564 ], [ -2.84909629, -0.97845562, -2.10286269 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1816" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5200/MD_2403926982168025097515200.json

null

{"dihedrals": [199.0, 120.0, 101.0], "hash": "2403926982168025097515200354786231870367305335620283895191225859820225727295513186721497868600119788294061938507099628079848094061523778390249528725862131", "id": "MD_2403926982168025097515200"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5135843570130190704839702

5135843570130190704839702250529097080244343713613919906749476063306119806015161917774879654016145757000097874780310587131102632833670511532153855427421447

2025-04-16T16:08:59

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.139789

[ [ 0.00140394, 0.00055739, -0.00000902 ], [ -1.09364603, -0.16753415, -1.11079325 ], [ 0.00093913, -0.00019332, 0.00104443 ], [ -0.00169626, -0.0017795, -0.00380545 ], [ -0.01461918, 0.06431001, 0.24949825 ], [ 1.73979321, 1.98584418, 1.373473 ], [ 0.03377738, 0.02402575, -0.11687542 ], [ -0.00197262, 0.0017677, -0.00169353 ], [ 0.09711391, 0.00923781, 0.0134762 ], [ -0.00021444, -0.00417063, -0.00099556 ], [ -0.00302033, 0.00087572, -0.00325674 ], [ -0.00613344, 0.00286122, -0.00385866 ], [ -0.00080758, -0.00264269, 0.00102835 ], [ -1.32031726, -1.33209042, -0.16789671 ], [ 0.84369699, -0.54386139, -0.29186138 ], [ 0.00096455, 0.0006446, -0.00199928 ], [ 0.00191955, 0.00083576, -0.00165321 ], [ -0.00128129, 0.00218491, 0.00071225 ], [ -0.26321432, -0.05399309, 0.05624967 ], [ -0.00239353, 0.00221964, 0.00214595 ], [ 0.00055005, 0.00122723, 0.00116123 ], [ -0.00373339, 0.0021006, 0.00149144 ], [ -0.0010815, 0.00515973, 0.00123371 ], [ -0.00099654, 0.00018125, 0.00140428 ], [ -0.00149902, 0.00160047, 0.00351355 ], [ -0.00120856, 0.00137201, 0.00013577 ], [ -0.00232342, -0.00074077, -0.00186987 ] ]

[]

null

2.976052

0.307094

null

CO_1068277457605904060477814

10682774576059040604778142063985934032130501890696632764937225583430002548038734503549084540209660304485147819899057461837559438264592219090955505267083377

3276566799176149175223733395268753123842510978294274976616445014832134451337168114744521445057539973688370004859546944737109321613879592642871738396025431

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.80963742, 0.54635165, 1.77073038 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.96678475, 0.94524153, 2.45216202 ], [ 0.08041198, -0.12816277, 2.21329475 ], [ 1.53961735, 1.92999654, -0.06896532 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.31649636, 2.40318392, -1.33875419 ], [ 2.63279337, 2.31653818, 0.58350101 ], [ 0.35229208, 2.38329926, -1.64142185 ], [ 1.84097852, 3.23307036, -1.57355392 ], [ 2.83110118, 1.81835078, 1.81151765 ], [ 3.74190357, 2.15005737, 2.30810009 ], [ 2.18068322, 0.58813328, 3.45429171 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.3241945, -1.16281044, -0.42617859 ], [ -0.54216215, -0.58245262, -1.86669095 ], [ -3.08860282, -0.68676316, -0.58802789 ], [ -1.75597065, -2.22271286, 0.70615464 ], [ -4.24395497, -1.23187327, -0.03902343 ], [ -3.15344243, 0.12867328, -1.30533732 ], [ -4.15882059, -2.27445066, 0.88390743 ], [ -5.21712061, -0.84699524, -0.33376386 ], [ -2.91395959, -2.76978809, 1.25806432 ], [ -5.06492063, -2.69988126, 1.30787028 ], [ -2.84347214, -3.58335724, 1.97605261 ], [ -0.78059163, -2.61271144, 0.99272591 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_740" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0079/MD_3375236095799487803250079.json

null

{"dihedrals": [111.0, 120.0, 245.0], "hash": "3375236095799487803250079345420247617057718695502813887610519548387699646241317748814797796374364904381420156363132455231489940006934219140711689756381077", "id": "MD_3375236095799487803250079"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5137462186018665239001951

5137462186018665239001951905305683659732511495558738375274072328807925613710858562963380577457253926735571291070620148500182816033948494576996576288715207

2025-04-16T21:51:00

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.099488

[ [ 0.00122054, 0.00238144, 0.00090615 ], [ -0.78142389, 0.00745044, -1.09876317 ], [ 0.00058951, -0.00001887, -0.00103933 ], [ -0.00305858, -0.00118568, -0.00064227 ], [ -0.06839575, 0.01879138, 0.16064426 ], [ 2.44788475, 1.46263761, 1.23780896 ], [ -0.23626696, -0.00657249, 0.01694431 ], [ -0.00364331, -0.00004387, 0.00094739 ], [ 0.02021626, 0.20132647, -0.04836746 ], [ 0.00075251, -0.00037369, -0.00194088 ], [ -0.00313153, 0.00028761, 0.00196891 ], [ -0.00626492, -0.00139781, 0.0001379 ], [ 0.00145102, 0.00158415, -0.00287795 ], [ -1.53443905, -0.90490558, 0.18644741 ], [ 0.24495291, -0.58430734, -0.26260601 ], [ -0.00045821, -0.00037083, -0.00183838 ], [ 0.00208809, 0.00108911, -0.0008639 ], [ -0.0006935, -0.00053609, 0.00191464 ], [ -0.07985, -0.19313656, -0.20309318 ], [ -0.00041344, -0.00066355, 0.00253741 ], [ 0.00024434, -0.00163854, 0.00109997 ], [ -0.00143982, 0.00001843, 0.00312683 ], [ 0.00111158, 0.00137219, 0.00418559 ], [ 0.0001279, -0.00155908, 0.0000886 ], [ 0.00051553, -0.00116811, 0.00219341 ], [ -0.00059455, 0.00001141, 0.00083292 ], [ -0.00108145, 0.00092786, 0.00024786 ] ]

[]

null

3.108636

0.292543

null

CO_1533581032919837516698746

1533581032919837516698746755947421960392240046863636619094500311438766142912449536105098071302141301842531588369180147518548169805806342705890946379512461

9283203071629505150287412903627403041888827449160808239185666595605884006430795748341760098581711219768837988929207043470869053272923625645888646112524462

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.85127355, 0.44710825, 0.44128854 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.86558255, 0.90728583, 1.29160806 ], [ 2.0643532, -0.35339579, -0.2600714 ], [ 0.43177375, 2.13629591, 1.37451396 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.7669083, 2.80651389, 1.36979815 ], [ 1.38887584, 2.56914393, 2.18592566 ], [ -1.5549824, 2.27501206, 1.02608606 ], [ -0.93363925, 3.36591682, 2.19349399 ], [ 2.57928609, 1.95775794, 2.14142847 ], [ 3.33421257, 2.34407531, 2.82409699 ], [ 3.85082447, 0.45284573, 1.27512715 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.29948828, -1.18491331, -0.41206366 ], [ -0.53735606, -0.59949408, -1.86501968 ], [ -2.62363846, -0.53721965, 0.74000691 ], [ -2.22091005, -2.45309426, -0.63466093 ], [ -3.77594784, -1.14325516, 1.2368412 ], [ -2.33088573, 0.43662692, 1.11363103 ], [ -4.15689309, -2.40552397, 0.79591252 ], [ -4.37705461, -0.62164991, 1.97758239 ], [ -3.36847578, -3.06497348, -0.14358999 ], [ -5.05767809, -2.87404712, 1.18383116 ], [ -3.64646994, -4.05592065, -0.49393918 ], [ -1.61212316, -2.97654665, -1.37193306 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1878" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4246/MD_5828084089799714554654246.json

null

{"dihedrals": [203.0, 120.0, 173.0], "hash": "5828084089799714554654246451065144529993589738679073219472149465698265448060413053887391176038238054677194384693134122337042336293000725583192502739279994", "id": "MD_5828084089799714554654246"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5164708813445470759694865

5164708813445470759694865579564172895601836308372562914950531626366749570034379402388081190456582815914017144770844928220877825385630144659087910293402829

2025-04-16T20:17:40

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.13077

[ [ 0.00137941, 0.00157701, 0.00017429 ], [ -1.05615076, -0.15217178, -1.1348634 ], [ 0.00030114, 0.00156641, 0.00171849 ], [ -0.00261257, -0.00090663, -0.00361969 ], [ 0.03081165, 0.08209262, 0.22971623 ], [ 1.60899701, 2.01029092, 1.43469638 ], [ 0.04306086, -0.02413337, -0.12013403 ], [ -0.00208676, 0.00234615, -0.00218176 ], [ 0.08050482, 0.01992972, 0.02570271 ], [ -0.00027564, -0.00511212, -0.00088762 ], [ -0.00317329, 0.00237266, -0.0035504 ], [ -0.00702779, 0.00526605, -0.00385207 ], [ -0.00211646, -0.00006853, 0.00205012 ], [ -1.03931707, -1.58348569, 0.1469441 ], [ 0.50035737, -0.3673581, -0.69116684 ], [ 0.00166336, 0.00019514, -0.00202879 ], [ 0.0021783, 0.00149426, -0.00149962 ], [ 0.00046389, -0.00022703, 0.00183613 ], [ -0.15566431, 0.00528801, 0.10256394 ], [ -0.00112325, 0.00086549, 0.00322997 ], [ 0.00092592, 0.00190863, -0.00066374 ], [ -0.00109842, 0.00023059, 0.00534474 ], [ 0.00233141, 0.00166666, 0.00454262 ], [ -0.00126757, 0.00044604, 0.00106151 ], [ -0.0016332, 0.00102034, 0.00237265 ], [ 0.00063619, -0.00129636, 0.00174069 ], [ -0.00006425, -0.00379708, 0.00075339 ] ]

[]

null

2.947625

0.298302

null

CO_2799463643633242168873729

2799463643633242168873729808501634079025462517858083556631557944668539359610322480005961938715804049806240695606937662483328229183294405773839203614633964

3384934195373203174840713103735082265057951615240875104400925482461337171008025975832050060371606175156465307299553043868370469414219522335648948314947333

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.72981105, 0.69084573, 1.82777452 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.89708271, 1.07195845, 2.50202161 ], [ -0.06895653, 0.14303382, 2.32067641 ], [ 1.62406482, 1.78549069, -0.12831373 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.4745529, 2.13082334, -1.44908797 ], [ 2.72859006, 2.15567222, 0.51495847 ], [ 0.52044842, 2.15272557, -1.78210137 ], [ 2.07239995, 2.88445743, -1.7549414 ], [ 2.85121924, 1.78820649, 1.79748283 ], [ 3.77375349, 2.09903649, 2.28588675 ], [ 2.05105504, 0.82050243, 3.54633225 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33289365, -1.15389802, -0.43059654 ], [ -0.55505651, -0.59056802, -1.8656727 ], [ -1.88958204, -1.82691992, 1.01952813 ], [ -3.00512167, -1.05565739, -0.96771805 ], [ -3.09762205, -2.3176247, 1.50735676 ], [ -0.97598091, -1.96079527, 1.59711582 ], [ -4.2633736, -2.17301126, 0.75836481 ], [ -3.12860047, -2.82349338, 2.46919696 ], [ -4.21604148, -1.54215798, -0.48201074 ], [ -5.20574861, -2.5596693, 1.1380009 ], [ -5.12161504, -1.43588714, -1.07437814 ], [ -2.96547845, -0.56665714, -1.9393233 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_614" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9383/MD_1094426009543140024489383.json

null

{"dihedrals": [103.0, 120.0, 89.0], "hash": "10944260095431400244893833632431851231593913653045761341245223382902861020211704726150307185174818888056143049563884431360553282504999039737988391669994772", "id": "MD_1094426009543140024489383"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5138540955295320763871310

5138540955295320763871310423110212344422510095482099206805021109986838159196733653728308421982207688918608193977521305628083654310864610117817552287506344

2025-04-16T17:44:41

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.144408

[ [ 0.0018113, -0.00034606, -0.00002461 ], [ -1.00579101, -0.44975424, -1.31293766 ], [ 0.00026962, 0.00022327, 0.00120009 ], [ -0.00149374, -0.00229075, -0.00187289 ], [ 0.07311317, 0.23065735, 0.37208884 ], [ 1.77600551, 2.09165626, 1.20866847 ], [ 0.05838498, -0.12332383, -0.14091204 ], [ -0.00088698, 0.0016068, -0.00288025 ], [ 0.09453138, 0.10976788, 0.01070152 ], [ -0.00118722, -0.00329325, 0.00059247 ], [ -0.00218356, 0.00130888, -0.00399308 ], [ -0.00500055, 0.00425395, -0.0057963 ], [ -0.00136827, -0.00221033, 0.00175747 ], [ -1.03986172, -1.43432953, 0.19521788 ], [ 0.3629636, -0.2055123, -0.45841747 ], [ 0.00118181, 0.00048806, -0.00178471 ], [ 0.00276396, 0.00082749, -0.00160734 ], [ 0.00041485, -0.00175975, 0.00111764 ], [ -0.31427523, -0.20480106, 0.12557688 ], [ -0.00020758, -0.00145673, 0.00242962 ], [ 0.0011194, 0.00076665, 0.00106692 ], [ -0.00081302, -0.00396331, 0.00200646 ], [ 0.00308074, -0.0029794, 0.00293093 ], [ -0.00082659, -0.00011957, 0.00079055 ], [ -0.00115095, -0.00082173, 0.00270811 ], [ 0.00072592, -0.00125358, 0.00003255 ], [ -0.00131983, -0.00334121, 0.00133994 ] ]

[]

null

2.99835

0.309506

null

CO_6365343100302749338398123

636534310030274933839812373175994346034749437448019271990096800500657354943157453527409394703732171319815331834255618696300328415811214150578982629670874

12968698827798763044433597076563949698385824174619296134010393143575682489400764559133425925413535787513492868746962346669520967839756570858772108086584925

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.5603415, 1.11567932, 1.87374978 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.74507897, 1.44591382, 2.54508699 ], [ -0.37279102, 0.92043567, 2.39495717 ], [ 1.80901328, 1.29330896, -0.18914348 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.81968273, 1.20468125, -1.55957565 ], [ 2.93278573, 1.6061046, 0.44970222 ], [ 0.91979467, 1.32190459, -2.00471962 ], [ 2.60184673, 1.66177058, -2.00513122 ], [ 2.88442851, 1.66854013, 1.78813021 ], [ 3.82426276, 1.92157017, 2.27670816 ], [ 1.77574065, 1.52241954, 3.62704375 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.3309239, -1.16164101, -0.43788705 ], [ -0.5539812, -0.59403414, -1.86676703 ], [ -2.02233814, -2.55801959, -0.10107104 ], [ -2.87595426, -0.31692908, 0.13332915 ], [ -3.22906472, -3.07250325, 0.36484045 ], [ -1.21338715, -3.23456287, -0.37317437 ], [ -4.26373255, -2.2090715, 0.71594553 ], [ -3.36056292, -4.14783537, 0.45709762 ], [ -4.08342195, -0.83321196, 0.59865936 ], [ -5.20698285, -2.6076545, 1.08105982 ], [ -4.88964263, -0.15568746, 0.870588 ], [ -2.73401286, 0.7542376, 0.04738556 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_303" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2670/MD_3350235415412761582992670.json

null

{"dihedrals": [79.0, 120.0, 23.0], "hash": "3350235415412761582992670468418772862420394877697164192479709243711389863094154719425987539017887491079531034279819054184476348214174419775787492181169563", "id": "MD_3350235415412761582992670"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5140230921148848766523824

5140230921148848766523824654216872166126748190240073838428000932285459481138181980618120210280927223212071281318102000097644385014171531840002665645455469

2025-04-16T16:46:17

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.142278

[ [ 0.00077096, 0.00191394, 0.00081171 ], [ -1.12857284, -0.12442047, -1.00082686 ], [ -0.00080188, 0.00094642, 0.00195524 ], [ -0.00324039, -0.00046418, -0.00324324 ], [ -0.0198921, 0.04607676, 0.19356788 ], [ 1.88298599, 1.87360646, 1.35505478 ], [ -0.01361458, 0.0497928, -0.10746922 ], [ -0.00242226, 0.0020226, -0.00145417 ], [ 0.11009033, 0.02174848, -0.01000427 ], [ 0.00006195, -0.00334192, -0.00126204 ], [ -0.00333424, 0.0020306, -0.00207443 ], [ -0.00692688, 0.00308467, -0.00236145 ], [ -0.00256598, -0.00028905, 0.00265667 ], [ -1.18910837, -1.5328542, 0.04241576 ], [ 0.54457712, -0.36412234, -0.52275626 ], [ 0.00133277, 0.00023219, -0.00262484 ], [ 0.00070384, 0.00130772, -0.00138633 ], [ -0.0001796, -0.00088429, 0.00204013 ], [ -0.16917242, 0.02801974, 0.04152121 ], [ -0.0007933, 0.00081518, 0.00205443 ], [ 0.0004922, 0.00152686, 0.00053498 ], [ -0.00024745, -0.00194579, 0.00490686 ], [ 0.00228784, -0.00015195, 0.00423051 ], [ -0.00108764, 0.00044394, 0.00049166 ], [ -0.00151364, 0.00001371, 0.001819 ], [ 0.00059036, -0.00167159, 0.00143653 ], [ -0.00041978, -0.00343628, -0.00003423 ] ]

[]

null

2.981981

0.294273

null

CO_4472346850000816591332182

4472346850000816591332182658357937665852892282198174912217937444228628280599898830284308952728973443303988536330675013696605158243462492492824913635401587

8653915750811778747538357092528864675069771031887258157653075677699723134198461961423930624032410936403129047847015602506225181896976385772681562683629722

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.93929132, 0.38673839, 1.66761418 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.08267876, 0.80841105, 2.3584593 ], [ 0.31901574, -0.42847834, 2.03232794 ], [ 1.39694374, 2.11848945, 0.05320513 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.04913432, 2.7589278, -1.11080534 ], [ 2.47499057, 2.52662591, 0.71652817 ], [ 0.07803249, 2.66964911, -1.37666911 ], [ 1.4593346, 3.67449709, -1.22163367 ], [ 2.80408828, 1.86887149, 1.83644991 ], [ 3.70071083, 2.22505989, 2.34161545 ], [ 2.39260499, 0.32443191, 3.27891314 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33074815, -1.15888367, -0.43532937 ], [ -0.55474967, -0.58157039, -1.86586372 ], [ -1.84235056, -2.12103908, 0.81275418 ], [ -3.05247353, -0.74737429, -0.74606388 ], [ -3.04556686, -2.61063412, 1.31831244 ], [ -0.89750328, -2.48290388, 1.21674478 ], [ -4.25361075, -2.16396205, 0.79217415 ], [ -3.03829172, -3.34523926, 2.1196779 ], [ -4.25558218, -1.23031999, -0.24313618 ], [ -5.19313177, -2.54593029, 1.18340668 ], [ -5.19731757, -0.88409372, -0.6620454 ], [ -3.05294675, -0.01887062, -1.55469246 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_861" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9138/MD_1179394357729838518739138.json

null

{"dihedrals": [123.0, 120.0, 71.0], "hash": "11793943577298385187391388288415714722363416469985830419777932232679146613841356220185180297116813655673424967174520428994604166944989562100811368850461209", "id": "MD_1179394357729838518739138"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5142665987071753369801402

5142665987071753369801402647530588098328636091547117857594822053976443226520504761423003809895199140308336924307670116692956973936480417380776866793326682

2025-04-16T17:33:30

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.082056

[ [ 0.00174631, 0.00245924, 0.00085733 ], [ -0.86472972, -0.23863225, -0.85870017 ], [ -0.00100081, 0.00051343, 0.0033938 ], [ -0.00252249, 0.00056629, -0.00386137 ], [ -0.06979288, 0.25178428, 0.06781947 ], [ 2.15050183, 1.74572996, 1.49070347 ], [ -0.15689006, 0.02565966, -0.10778778 ], [ -0.00338863, 0.00292184, -0.00115051 ], [ 0.09749971, 0.06596275, -0.03876085 ], [ 0.00140878, -0.00290753, -0.00246437 ], [ -0.00413188, 0.004136, 0.00003769 ], [ -0.00899384, 0.0031115, -0.00048553 ], [ -0.00259019, -0.00015208, 0.00393068 ], [ -1.45398888, -1.37785481, -0.34016853 ], [ 0.74617478, -0.31621934, -0.32810784 ], [ 0.00011067, 0.00043574, -0.00102979 ], [ 0.00254861, 0.00007129, -0.0015335 ], [ -0.00186188, 0.00030645, -0.00070044 ], [ -0.41470461, -0.17084958, 0.12520199 ], [ -0.00193969, 0.00094931, -0.00106886 ], [ 0.00002027, 0.00074554, -0.0002016 ], [ -0.00474884, -0.00040201, -0.00103915 ], [ -0.00187045, 0.00225264, -0.00301948 ], [ -0.00035866, -0.00023105, 0.00070695 ], [ -0.00198427, 0.00059947, 0.00061648 ], [ -0.00197566, -0.00011656, -0.0012665 ], [ -0.00253752, -0.00084021, -0.00192158 ] ]

[]

null

3.145541

0.311564

null

CO_2493838846971589318991857

2493838846971589318991857641735590314146345812566857916117000387469751249831265689103710676516167815445950556175652149130855753358693086672863533490760230

12961160253894832762527155725749553342198335650284758129886327291106606479053976116913207262183587814010400903757698371209004663427893548277172325225009573

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.18247635, 0.22451768, 1.45509776 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.30511611, 0.68288579, 2.15646813 ], [ 0.79218659, -0.76604395, 1.65976037 ], [ 1.18672418, 2.30466667, 0.26924717 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.65465844, 3.11131921, -0.70659644 ], [ 2.2437988, 2.74857479, 0.94153525 ], [ -0.30988135, 2.92177529, -0.94203026 ], [ 0.91070086, 4.08433387, -0.62714777 ], [ 2.78880461, 1.94306122, 1.86076384 ], [ 3.66098688, 2.33950988, 2.3782621 ], [ 2.78069593, 0.06271643, 2.90923812 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33241363, -1.15966414, -0.44805976 ], [ -0.55963191, -0.57639285, -1.86606405 ], [ -2.99155017, -1.27470034, -0.99002827 ], [ -1.86980548, -1.5969199, 1.11449031 ], [ -4.17107929, -1.77265549, -0.44017907 ], [ -2.96617107, -0.95583036, -2.03043979 ], [ -4.19957476, -2.18312015, 0.88907095 ], [ -5.06724976, -1.84248213, -1.05158924 ], [ -3.04593, -2.09550629, 1.66624788 ], [ -5.11806335, -2.57402084, 1.31948196 ], [ -3.06325867, -2.42034538, 2.70380402 ], [ -0.98122968, -1.53817587, 1.73453366 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1096" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6083/MD_1259187007099119595786083.json

null

{"dihedrals": [139.0, 120.0, 281.0], "hash": "12591870070991195957860839111635915316937217736477531890823205932662277523219895232077909405849823240916400663469974897520067060530705207204764052875130212", "id": "MD_1259187007099119595786083"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5143762194107434094512489

5143762194107434094512489807261762440136786189600211664559191227241786306094625739299271747128129950319320337195608290844283386229916232878320021319209100

2025-04-16T20:13:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.152183

[ [ 0.00104069, 0.00188321, 0.00106127 ], [ -1.1513698, -0.13698497, -0.98059461 ], [ -0.00108052, 0.00060219, 0.00214366 ], [ -0.0032282, -0.00098245, -0.00355667 ], [ -0.02988226, 0.02387607, 0.20595661 ], [ 2.00209189, 1.85821438, 1.28162962 ], [ -0.02529021, 0.06252365, -0.10599751 ], [ -0.00275319, 0.00219847, -0.00192697 ], [ 0.11687037, 0.02931642, -0.01751518 ], [ 0.0007222, -0.00368795, -0.00217871 ], [ -0.00299282, 0.00234291, -0.00186157 ], [ -0.00741733, 0.00318413, -0.00273095 ], [ -0.00253711, -0.00019569, 0.00312305 ], [ -1.24703443, -1.43979818, 0.04921285 ], [ 0.54724357, -0.43347036, -0.5002501 ], [ 0.00119372, 0.00022482, -0.00270048 ], [ 0.00095895, 0.00099445, -0.0015967 ], [ -0.00090848, -0.00142636, 0.00269538 ], [ -0.19692145, 0.03525991, 0.05507923 ], [ -0.00016435, 0.00169372, 0.00251186 ], [ 0.00076215, 0.0017238, 0.00179704 ], [ -0.00009977, -0.00372796, 0.0050412 ], [ 0.00272847, -0.00075474, 0.00578874 ], [ -0.00088724, 0.00115414, 0.00062288 ], [ -0.00137379, 0.0005157, 0.0028741 ], [ 0.00091147, -0.00173421, 0.0010412 ], [ -0.00058252, -0.00294512, 0.00033075 ] ]

[]

null

3.017268

0.29763

null

CO_1569957638828998168196863

1569957638828998168196863703323393834390200364611821346371822931435244244259279054267662061623350969606947416721777154776633323950436307224368248787334542

10844239067379271199322652195117230482813886193367821230148529542719660075553801101358865974762532565681299203919127356041875532430927390449437936807785718

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.983992, 0.33640735, 1.6237897 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.12134411, 0.76516785, 2.32029014 ], [ 0.40407103, -0.52397921, 1.95011865 ], [ 1.34603559, 2.17253912, 0.10199544 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.953658, 2.86108294, -1.01961067 ], [ 2.41780917, 2.58601243, 0.77160453 ], [ -0.01749223, 2.74732931, -1.27577533 ], [ 1.32450147, 3.79761376, -1.08465187 ], [ 2.79135191, 1.88117443, 1.84832092 ], [ 3.68166793, 2.24460305, 2.3594081 ], [ 2.46574146, 0.24338494, 3.20720806 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32973423, -1.16258588, -0.43949163 ], [ -0.55412864, -0.57883524, -1.86611893 ], [ -1.85739204, -2.37717729, 0.49718113 ], [ -3.03645583, -0.50694307, -0.44883079 ], [ -3.05920883, -2.89423208, 0.98051877 ], [ -0.92613488, -2.91365119, 0.67446578 ], [ -4.24997512, -2.2148097, 0.74843346 ], [ -3.06303565, -3.82834343, 1.53668394 ], [ -4.23599342, -1.01767745, 0.03264589 ], [ -5.18878254, -2.61527682, 1.12256236 ], [ -5.16522144, -0.48419571, -0.15247677 ], [ -3.02371459, 0.43055894, -0.99985927 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_908" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1749/MD_4552511313405578479871749.json

null

{"dihedrals": [127.0, 120.0, 53.0], "hash": "4552511313405578479871749352934328630107412444916146000043413845283072026414646065925001946531208104167836620208707728232045816248533463492125562768378715", "id": "MD_4552511313405578479871749"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5148145611309265399442355

5148145611309265399442355004012453851300316723266598354761680578792567579240618525419619086094448415510392063718900138981906904567364474151477517242035472

2025-04-16T20:03:40

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.145457

[ [ 0.00061816, 0.00234839, 0.00160889 ], [ -1.07702593, -0.24017189, -0.77519097 ], [ -0.00131461, 0.00003848, 0.00430723 ], [ -0.0037134, 0.00056968, -0.00396541 ], [ -0.03962834, 0.16666709, 0.09631563 ], [ 2.2937406, 1.70977727, 1.40655161 ], [ -0.11389684, 0.00529604, -0.10701924 ], [ -0.00275434, 0.00178914, -0.00181634 ], [ 0.08886077, 0.07681095, -0.04275872 ], [ 0.00109921, -0.00310632, -0.00294523 ], [ -0.00389763, 0.00309383, -0.00105428 ], [ -0.00828143, 0.00151006, -0.0021534 ], [ -0.00406297, -0.00028393, 0.00523073 ], [ -1.42729157, -1.19355599, 0.01309565 ], [ 0.42089661, -0.39122294, -0.7454136 ], [ -0.00115835, -0.00108648, 0.0005609 ], [ 0.00557981, -0.00088964, -0.00147545 ], [ 0.00000444, 0.00072426, 0.00166367 ], [ -0.12259724, -0.14288375, 0.14010076 ], [ -0.00060378, 0.00036485, 0.00285811 ], [ 0.00217757, -0.0003248, -0.00093074 ], [ -0.00206958, -0.0000975, 0.00374407 ], [ 0.00108894, 0.00207955, 0.00315411 ], [ -0.00140661, 0.00061524, 0.00051188 ], [ -0.00189749, 0.00102741, 0.00101379 ], [ -0.00135862, 0.00173898, 0.00203013 ], [ -0.0011074, -0.00082798, 0.00197625 ] ]

[]

null

3.187942

0.300913

null

CO_3250905428440602090439672

3250905428440602090439672719365920214226965626084241445746844543966450519696122625618371341075508488857787133065761359180001326961382258346858885611159854

11440561801024846619166217490674917035924149009463844409748103981715613698138155280266646260418164574136632756853350807729240550592082091588771784233635648

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.22887489, 0.1843523, 1.38795327 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.33126615, 0.65228189, 2.11591915 ], [ 0.87823291, -0.83544832, 1.52459925 ], [ 1.07762353, 2.36565273, 0.39539509 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.44972276, 3.22734315, -0.47021643 ], [ 2.11494769, 2.8133161, 1.09418733 ], [ -0.50490125, 2.98653463, -0.69912086 ], [ 0.63215118, 4.20364665, -0.29093623 ], [ 2.73052567, 1.96158755, 1.92455622 ], [ 3.58505874, 2.36564118, 2.46501699 ], [ 2.85318746, 0.0045113, 2.81264507 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.34094141, -1.155775, -0.46462521 ], [ -0.57439448, -0.57928862, -1.86499994 ], [ -2.15331368, -1.13317893, 1.14389159 ], [ -2.74459912, -1.75138378, -1.10702348 ], [ -3.35058079, -1.67246385, 1.60169914 ], [ -1.47123835, -0.65602835, 1.84440054 ], [ -4.2470224, -2.25687574, 0.70750303 ], [ -3.58956697, -1.63314101, 2.66157515 ], [ -3.944737, -2.29290969, -0.6496382 ], [ -5.18258224, -2.67509892, 1.07017581 ], [ -4.64471985, -2.73588812, -1.3539377 ], [ -2.51087252, -1.77196771, -2.16988377 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1170" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6202/MD_6499408547506921064296202.json

null

{"dihedrals": [147.0, 120.0, 125.0], "hash": "6499408547506921064296202610884791375174559582808341803884381230588551014236130929673850400475058844250548277438656434970981447965600807850703769364553607", "id": "MD_6499408547506921064296202"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5155685843860293995700812

5155685843860293995700812240412657831931896951450933803423204789698310803051914239435187271947893418478149456407167601170745201389427064020561690058238002

2025-04-16T21:26:02

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.088091

[ [ 0.00345028, -0.00258452, 0.00125869 ], [ -1.06922491, -0.55732626, -1.3867493 ], [ 0.00039666, -0.00328174, 0.00194236 ], [ -0.00252415, -0.00712175, -0.00127218 ], [ 0.12565078, 0.35598179, 0.45292449 ], [ 1.4919079, 2.20353243, 1.41413417 ], [ 0.1450383, -0.11770179, -0.22250367 ], [ -0.00097442, -0.00017952, -0.00434353 ], [ 0.16931792, 0.16456919, -0.01913687 ], [ -0.001133, -0.00721299, 0.00165167 ], [ -0.00084133, -0.00166345, -0.00353525 ], [ -0.0040039, 0.00097542, -0.00805006 ], [ -0.0005543, -0.00778358, 0.0047809 ], [ -1.24550417, -1.81097079, 0.13253263 ], [ 0.57635155, -0.19454776, -0.36196856 ], [ 0.0009346, 0.00081681, -0.00243955 ], [ 0.00269715, 0.00097545, -0.00193529 ], [ -0.00016185, -0.00170336, 0.00143388 ], [ -0.19116613, 0.00010547, -0.00053909 ], [ -0.00113286, -0.00110149, -0.0001387 ], [ 0.00081155, 0.00037419, -0.0016243 ], [ -0.00033156, -0.00468699, 0.00223061 ], [ 0.00266076, -0.0038433, 0.00085944 ], [ -0.00122048, -0.00070467, -0.00094582 ], [ -0.00218857, -0.00136337, -0.00023103 ], [ 0.00119924, -0.00098713, 0.00009494 ], [ 0.00054494, -0.00256627, 0.0015694 ] ]

[]

null

3.01349

0.338887

null

CO_5149036571337809353432665

514903657133780935343266526723907882431869661450814817124457560343375822055584912501525321061108996719819345867982951421852670810475720167412275456580312

5238418634125385998874751154775316919686133322538448845340233638480299521406982021210576536657204726973567339942398203393451477336543361661862112159583583

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.51622908, 1.37088979, 1.83279771 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.70596558, 1.68545891, 2.50310803 ], [ -0.45326584, 1.38451382, 2.32201527 ], [ 1.85578476, 1.03406926, -0.15148493 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.90617233, 0.71761188, -1.48691328 ], [ 2.98423133, 1.3252469, 0.48822616 ], [ 1.04461528, 0.86185853, -1.99544581 ], [ 2.75022626, 1.01607469, -1.95431466 ], [ 2.8929542, 1.63445344, 1.79002315 ], [ 3.83673805, 1.8660762, 2.28151206 ], [ 1.703165, 1.95923688, 3.55312188 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32766537, -1.16552093, -0.44055533 ], [ -0.56209461, -0.59453568, -1.86651829 ], [ -1.83551504, -2.1850437, 0.74952135 ], [ -3.05422671, -0.65836713, -0.65407449 ], [ -3.03590778, -2.66329266, 1.27343685 ], [ -0.88888425, -2.59528147, 1.09686945 ], [ -4.24568499, -2.13712499, 0.83243123 ], [ -3.02443913, -3.44670946, 2.02716606 ], [ -4.25338665, -1.13150532, -0.13379732 ], [ -5.1827194, -2.50885944, 1.2394143 ], [ -5.19714276, -0.71843758, -0.48171701 ], [ -3.05816573, 0.1327203, -1.4014733 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_160" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9433/MD_1038328282893932347209433.json

null

{"dihedrals": [67.0, 120.0, 65.0], "hash": "10383282828939323472094336572071106744138131118964820957783436228572481630070212134482890592227312194309749551188847759132716056895177463229583647034671095", "id": "MD_1038328282893932347209433"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5156978511627067639523731

5156978511627067639523731008548389831896317176643945651571048001581889994745894420741476357102236935549433475678550638413712510755196571406909294090793355

2025-04-16T15:44:12

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.155285

[ [ 0.00079537, 0.00159878, 0.00056744 ], [ -1.14770405, -0.12685047, -0.93146131 ], [ -0.00054004, 0.00010087, 0.00195918 ], [ -0.00207573, -0.00104214, -0.00345849 ], [ -0.0411934, 0.01918084, 0.19679823 ], [ 2.23505604, 1.77864562, 1.16322834 ], [ -0.03681975, 0.05553602, -0.10418069 ], [ -0.00209298, 0.00182078, -0.00139978 ], [ 0.12237108, 0.04011945, -0.0328898 ], [ 0.00037994, -0.00268415, -0.00153824 ], [ -0.00313194, 0.00183162, -0.00237918 ], [ -0.00662671, 0.00221532, -0.00269084 ], [ -0.00210565, -0.00081962, 0.00228202 ], [ -1.25759231, -1.29046253, 0.07619195 ], [ 0.41069286, -0.32445399, -0.49995029 ], [ 0.00106973, 0.00027234, -0.00264126 ], [ 0.00069093, 0.00084916, -0.00150795 ], [ 0.00012441, -0.00176996, 0.00160253 ], [ -0.27234558, -0.14105392, 0.12573501 ], [ 0.00009075, -0.00090414, 0.00264065 ], [ 0.00115655, 0.0006958, 0.00203364 ], [ -0.00069737, -0.00427288, 0.00229183 ], [ 0.00323849, -0.00266797, 0.00444536 ], [ -0.00074773, 0.00002984, 0.00075842 ], [ -0.00117797, -0.0008484, 0.00217355 ], [ 0.00028506, -0.00210003, -0.0002455 ], [ -0.0011, -0.00296626, 0.00163517 ] ]

[]

null

3.084178

0.294339

null

CO_6044062629627196477926553

6044062629627196477926553575148780148029400667173428392101717151266278554816206452905176431747520756937163724108029297450114197162544306799334152583358760

13342414092108472134687246315709029885224100177979319359089878533405257421738079975892125421611836449890857392313657856389088381723075132986723725150454633

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.02429767, 0.29866137, 1.58463295 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.15312386, 0.73673117, 2.2891775 ], [ 0.48284819, -0.5983207, 1.87651398 ], [ 1.29385933, 2.22174089, 0.15443898 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.85576707, 2.95416113, -0.9215205 ], [ 2.35756267, 2.64267736, 0.83169546 ], [ -0.11430119, 2.81545699, -1.16935455 ], [ 1.18884629, 3.90675042, -0.94107114 ], [ 2.77364695, 1.89993859, 1.86651841 ], [ 3.65595508, 2.2723176, 2.38488129 ], [ 2.52788015, 0.18560111, 3.1454885 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33168617, -1.16252927, -0.44493153 ], [ -0.55656237, -0.57892444, -1.86629447 ], [ -1.97960092, -2.54848887, 0.01374461 ], [ -2.9201167, -0.33133763, 0.01404183 ], [ -3.18718512, -3.06657476, 0.47577564 ], [ -1.13775328, -3.21539471, -0.16776003 ], [ -4.26433863, -2.21602867, 0.70775294 ], [ -3.28552992, -4.13406777, 0.65696276 ], [ -4.12698323, -0.84909548, 0.47590336 ], [ -5.20789994, -2.61644923, 1.06988426 ], [ -4.96613592, -0.18131245, 0.65639298 ], [ -2.81126513, 0.73424977, -0.15611863 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_954" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3678/MD_1185628518573482700393678.json

null

{"dihedrals": [131.0, 120.0, 29.0], "hash": "11856285185734827003936782537299662846556488352284153133573622103009195091123195623991510298866041761032760203892516285373249674318114415661792015654012279", "id": "MD_1185628518573482700393678"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5176022280775448906241258

5176022280775448906241258662852494317564488903850587835675650203852304186937107113216343270215936317440148392057649846036872410785027727282040037945600565

2025-04-16T21:22:14

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.150745

[ [ 0.00196473, -0.00008063, 0.0001267 ], [ -1.03184325, -0.39477964, -1.29901514 ], [ 0.00086607, 0.00030442, 0.00109748 ], [ -0.002018, -0.00252744, -0.0025209 ], [ 0.06268424, 0.19122645, 0.36077642 ], [ 1.62783909, 2.16982025, 1.29484357 ], [ 0.05866787, -0.10933332, -0.14193053 ], [ -0.00129956, 0.00190976, -0.00305402 ], [ 0.08041721, 0.09162486, 0.0239461 ], [ -0.00106998, -0.00517439, 0.00055306 ], [ -0.00269975, 0.00143023, -0.00424709 ], [ -0.00536196, 0.00494646, -0.006442 ], [ -0.00115584, -0.00247227, 0.00197933 ], [ -1.24261393, -1.22392065, 0.13524345 ], [ 0.67348376, -0.65257955, -0.42964903 ], [ 0.00136002, 0.00085058, -0.00287215 ], [ 0.0027756, 0.00081486, -0.00178354 ], [ -0.00080846, 0.00185694, 0.00158029 ], [ -0.21412002, -0.08517076, 0.05207903 ], [ -0.00159226, 0.00101412, 0.00294166 ], [ 0.00107527, 0.0004441, 0.00190678 ], [ -0.00309538, 0.00208026, 0.00341876 ], [ 0.00023256, 0.00459499, 0.00302293 ], [ -0.00029869, -0.00023127, 0.00259881 ], [ -0.00074749, 0.00040018, 0.00457399 ], [ -0.00026137, 0.00151929, 0.00126253 ], [ -0.00238049, 0.00143215, -0.00043651 ] ]

[]

null

3.005761

0.315803

null

CO_1135159810776713212405620

11351598107767132124056207798639288702209258564872852936251943602033457720327319016528111739263855881603442021087429289171719184771039539595926772140085813

1784943743362268683503706853453397425772873837981975781451818296579085180532240140683816932993445845284665913749997760151191475400250690031057936743711101

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.58217223, 1.03734238, 1.87663374 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.76480446, 1.37542296, 2.54771221 ], [ -0.33418071, 0.77912572, 2.40013711 ], [ 1.78625632, 1.37915497, -0.19161023 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.7773645, 1.36607875, -1.56485565 ], [ 2.90795295, 1.70112577, 0.44682324 ], [ 0.86618621, 1.47102593, -1.98962994 ], [ 2.53303652, 1.87866433, -1.99546483 ], [ 2.88090731, 1.68607168, 1.78710766 ], [ 3.81864209, 1.94854506, 2.27485536 ], [ 1.8113202, 1.39265192, 3.63168376 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32520712, -1.16497671, -0.43043531 ], [ -0.54683247, -0.59177796, -1.86701639 ], [ -3.00595338, -0.42530273, -0.10367849 ], [ -1.85156086, -2.52318116, 0.15719418 ], [ -4.17306695, -1.01602649, 0.37044647 ], [ -2.99085637, 0.62595186, -0.3773438 ], [ -4.1844976, -2.36099534, 0.73709901 ], [ -5.08119389, -0.42385924, 0.45416666 ], [ -3.01989386, -3.1153663, 0.63258482 ], [ -5.09945897, -2.81695533, 1.10697556 ], [ -3.01907997, -4.16267591, 0.92509741 ], [ -0.93938096, -3.11240328, 0.0783457 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_385" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9402/MD_6070537628693069693609402.json

null

{"dihedrals": [83.0, 120.0, 215.0], "hash": "6070537628693069693609402927056612774178411474285231914154056386893779917982343300125459831936625946412227063469969628044083687758628746582901682974366084", "id": "MD_6070537628693069693609402"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1031284601595220640012163

10312846015952206400121637390885628301973637748349088069426439196382512624875486532880088442223339132548935236477563707704027511002137807071466008697475760

2025-04-16T20:49:43

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.168375

[ [ 0.00035831, 0.00139253, 0.00112417 ], [ -1.28598956, -0.06636744, -0.83213469 ], [ 0.00116951, 0.00015583, 0.00019871 ], [ -0.00246943, -0.00035318, -0.00070126 ], [ -0.00010273, 0.0149101, 0.04594391 ], [ 2.01413022, 1.78341368, 1.2074536 ], [ 0.02011238, -0.01457755, 0.07370812 ], [ -0.00232316, -0.00089144, 0.0002786 ], [ -0.02543762, 0.07013922, 0.02391766 ], [ 0.00035926, -0.00003335, -0.00251952 ], [ -0.00382184, -0.0015685, -0.00013255 ], [ -0.00583216, -0.00246319, -0.00101868 ], [ 0.00075194, 0.00080384, -0.00233024 ], [ -1.24728765, -1.32660095, -0.33959243 ], [ 0.81742299, -0.40493013, -0.22957119 ], [ 0.00085426, 0.00045506, -0.00125764 ], [ 0.00219421, 0.00141714, -0.00140413 ], [ -0.00127508, 0.00127458, -0.00037965 ], [ -0.26789776, -0.05901308, 0.06126826 ], [ -0.00231277, 0.00048553, -0.00009832 ], [ 0.00005122, 0.00093013, 0.00034754 ], [ -0.00372199, 0.00043991, -0.00061887 ], [ -0.00136771, 0.0029066, -0.00099901 ], [ -0.00115919, -0.00039868, 0.00049504 ], [ -0.00195359, -0.00097719, 0.00005807 ], [ -0.00215607, 0.00002309, -0.00115358 ], [ -0.00229601, -0.00057256, -0.00088192 ] ]

[]

null

2.948767

0.289243

null

CO_7934043680272363207828241

7934043680272363207828241587494318252904501837710886023270547675593896198903014126595126657919410465705177371316844901704736087911515932270161045157680647

2431072483263259802799256384559612550424444211212103473675254154223128718350363555547303645636295011873285667555732806375030227139883504428099655787424597

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.91943132, 0.89089501, 0.12041795 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.92077759, 1.27254727, 1.02280039 ], [ 2.16193682, 0.49139947, -0.86151652 ], [ 0.30258397, 1.57383178, 1.77367826 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -1.01330004, 1.75312337, 2.12347368 ], [ 1.25413941, 1.9339036, 2.63089752 ], [ -1.67368891, 1.17465726, 1.6225181 ], [ -1.17159385, 1.85608335, 3.11494523 ], [ 2.52918636, 1.7835522, 2.24860678 ], [ 3.2757683, 2.08943429, 2.98013186 ], [ 3.97152355, 1.17422434, 0.77026642 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31944962, -1.1673201, -0.42096989 ], [ -0.54050218, -0.58914264, -1.86651358 ], [ -3.08697529, -0.66252517, -0.56443179 ], [ -1.75597065, -2.22271286, 0.70615464 ], [ -4.24149457, -1.18733644, 0.00694532 ], [ -3.14938711, 0.15601898, -1.27849448 ], [ -4.15654266, -2.23244965, 0.92710051 ], [ -5.21286226, -0.78343906, -0.2673443 ], [ -2.91360064, -2.75061192, 1.27689984 ], [ -5.06139612, -2.64053652, 1.37026871 ], [ -2.84376272, -3.56318593, 1.9959332 ], [ -0.78234726, -2.62255861, 0.98249581 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2290" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2851/MD_1286010504928866397002851.json

null

{"dihedrals": [235.0, 120.0, 245.0], "hash": "1286010504928866397002851307810807012645863497629781296358319880602840413179842074289203485960408110788371982541261731804057166611201324336565939165743651", "id": "MD_1286010504928866397002851"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1031297549133128785508902

10312975491331287855089024972575898092412576762776993354106204114419187276672685461948974505194753949998864733637082468763736689761065264388551049476511599

2025-04-16T21:37:22

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.018286

[ [ 0.00114654, 0.002748, 0.00191396 ], [ -0.63612656, -0.34701947, -0.63742893 ], [ 0.00013104, -0.00094014, 0.00091128 ], [ -0.00274066, 0.0019797, -0.00134067 ], [ -0.15501329, 0.28045696, 0.11238366 ], [ 2.83702635, 1.45624047, 1.2232431 ], [ -0.28533249, -0.00840593, -0.16784956 ], [ -0.0040576, 0.00198874, -0.00062179 ], [ 0.03786268, 0.15833264, -0.02440758 ], [ 0.00038395, -0.00085212, -0.0016088 ], [ -0.00298853, 0.00221967, 0.00030029 ], [ -0.00733065, -0.00074196, -0.00169217 ], [ 0.00018015, -0.00164561, 0.00012205 ], [ -1.66866385, -1.09288345, -0.31935783 ], [ 0.32632772, -0.02854408, -0.34088066 ], [ -0.0020303, 0.00001039, -0.00057184 ], [ 0.00317115, 0.00007366, -0.00248367 ], [ 0.00018494, -0.00175368, 0.00027688 ], [ -0.44194226, -0.40592556, 0.15105808 ], [ 0.00054506, -0.00246661, 0.00082281 ], [ 0.00196909, -0.0003548, 0.00065933 ], [ -0.00226593, -0.00421225, 0.0010332 ], [ 0.00275186, -0.00370715, 0.00154543 ], [ -0.00074936, 0.00058604, 0.00047247 ], [ -0.00113972, -0.00117533, 0.00150503 ], [ -0.00039195, -0.00140985, -0.00022554 ], [ -0.0009074, -0.00259828, 0.00222146 ] ]

[]

null

3.415506

0.310601

null

CO_3130139628093099710671631

3130139628093099710671631877908264622954769798290098054131449484193097386272811629714393598971570481701468622568714567266435709107816265189481468927727779

11430532790471743423360123440557922197029180714660114943376310472575091843014844013407508802250900120519228711273554008373376583490326483777221510114997842

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.6310583, 0.19571322, 0.89107241 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.6696572, 0.69065496, 1.69160726 ], [ 1.67127299, -0.84761105, 0.60305071 ], [ 0.66374358, 2.37328842, 0.96199293 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.32902464, 3.24774881, 0.59350505 ], [ 1.64010392, 2.84413614, 1.72750053 ], [ -1.20516351, 2.81730811, 0.33121805 ], [ -0.39586457, 4.06815578, 1.17749613 ], [ 2.62951022, 2.0142742, 2.07621615 ], [ 3.41380412, 2.44380108, 2.6971376 ], [ 3.48144989, 0.04005617, 2.00020428 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31145766, -1.19171681, -0.47465251 ], [ -0.56830566, -0.56732516, -1.8655542 ], [ -2.11897644, -2.54276981, -0.31703849 ], [ -2.77269337, -0.32506652, 0.36708329 ], [ -3.32038104, -3.05278169, 0.16426525 ], [ -1.39106191, -3.21137916, -0.77498612 ], [ -4.25267043, -2.19970007, 0.75080357 ], [ -3.52880317, -4.1167821, 0.08409599 ], [ -3.9751546, -0.83966928, 0.85003792 ], [ -5.19183895, -2.59514101, 1.12928464 ], [ -4.70108378, -0.17108157, 1.30707623 ], [ -2.56540501, 0.73331231, 0.45137044 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1551" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7420/MD_1220279288351144413187420.json

null

{"dihedrals": [179.0, 120.0, 11.0], "hash": "12202792883511444131874200798673838875297543648677706268147917916263753214206575554289598938667377584115656549159899652795288590712747837373648045807287855", "id": "MD_1220279288351144413187420"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1081745375892555178368687

10817453758925551783686879654999167984393034326163365220641408014072331280948249551455842908313707147681279971333277502447757137117286164302835241035939519

2025-04-16T16:51:12

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.174541

[ [ 0.00061796, 0.00187353, 0.00182146 ], [ -1.28139079, -0.07204067, -0.80766758 ], [ 0.00158729, 0.00017181, 0.00100833 ], [ -0.00372924, 0.00111441, -0.00116106 ], [ 0.02759407, 0.04730415, 0.05393705 ], [ 1.96777509, 1.75756804, 1.1718675 ], [ 0.05182163, -0.03091657, 0.08062232 ], [ -0.0029533, -0.00199698, 0.00040453 ], [ -0.06119954, 0.11016119, 0.04139851 ], [ -1.8e-7, 0.00318574, -0.00402929 ], [ -0.00456453, -0.00286122, 0.00009529 ], [ -0.00747183, -0.00507495, 0.00003811 ], [ 0.00124987, 0.00089611, -0.00240162 ], [ -0.98233049, -1.49724198, 0.05686207 ], [ 0.46106289, -0.25097769, -0.77995964 ], [ 0.0017433, -0.00026516, -0.00039889 ], [ 0.00356246, 0.00183246, -0.00183495 ], [ 0.00014091, 0.00009766, 0.00227393 ], [ -0.17074394, -0.05600792, 0.1691877 ], [ -0.00096036, 0.00037843, 0.00281369 ], [ 0.00107089, 0.00101054, 0.00002016 ], [ -0.00143813, -0.00134903, 0.00491079 ], [ 0.00199794, 0.00162636, 0.00425161 ], [ -0.00109827, -0.00116715, 0.00076854 ], [ -0.00182237, -0.0012369, 0.00148863 ], [ 0.00033846, -0.00268793, 0.0023543 ], [ -0.00085976, -0.00339628, 0.00132851 ] ]

[]

null

2.886946

0.287474

null

CO_4259407273936186910866901

4259407273936186910866901132876995915907069123951456751258823456054328448911550416025448438105491614807158796996413623890172469764878033136588262156483841

6240786159828989328426717783622817391935747407606790227383988293672172000903970948373846352957501778005295615875004763400204586597048605530839727843989760

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.91731206, 0.96361568, 0.09307499 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.91810756, 1.33705826, 0.99929103 ], [ 2.15674115, 0.62597282, -0.91249289 ], [ 0.30315068, 1.49089742, 1.80553844 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -1.01271981, 1.59751462, 2.18391741 ], [ 1.25462268, 1.84320198, 2.66681038 ], [ -1.65806756, 1.02110334, 1.66145276 ], [ -1.16094504, 1.65122508, 3.1807398 ], [ 2.52756272, 1.76609329, 2.25674207 ], [ 3.27426836, 2.06423545, 2.99140053 ], [ 3.96750473, 1.29484882, 0.72646049 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33072075, -1.15513415, -0.42525028 ], [ -0.5557275, -0.60036235, -1.86516908 ], [ -1.95463655, -1.57579527, 1.11873021 ], [ -2.94039188, -1.28416009, -1.06241017 ], [ -3.16879165, -2.05590258, 1.60096838 ], [ -1.08998825, -1.51320865, 1.7785015 ], [ -4.27138601, -2.14862994, 0.75238905 ], [ -3.25456071, -2.36758172, 2.63897905 ], [ -4.15680067, -1.76383469, -0.58023642 ], [ -5.21799508, -2.52519258, 1.13141758 ], [ -5.01445239, -1.83707979, -1.24443077 ], [ -2.84778151, -0.97876424, -2.10261406 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2316" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4839/MD_6059761152299295584384839.json

null

{"dihedrals": [239.0, 120.0, 101.0], "hash": "6059761152299295584384839584164221561315981694264245007552985349264801480799241890314754503048106761473497590916568119666530264390888941341194097490722092", "id": "MD_6059761152299295584384839"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1031747827041681372959278

10317478270416813729592786166785425357505596228117860487790173540218849691000687166441069437584473567952060857326244170845859994599538748781677802848804449

2025-04-16T15:23:03

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.149946

[ [ 0.00073482, 0.0022957, 0.00142803 ], [ -0.98701969, 0.01333124, -1.06604422 ], [ 0.00168449, -0.00025864, -0.0002556 ], [ -0.0041238, -0.00109361, -0.00014039 ], [ -0.07446295, 0.03629181, 0.11830155 ], [ 2.20525435, 1.6619359, 1.3690207 ], [ -0.12786018, -0.00477865, 0.00795107 ], [ -0.0038611, -0.000753, 0.00127346 ], [ 0.00628053, 0.04765949, 0.04121268 ], [ 0.00065009, -0.00011337, -0.00302038 ], [ -0.00475904, -0.00059835, 0.00198528 ], [ -0.00784576, -0.00296418, 0.00006448 ], [ 0.00140192, 0.00127735, -0.00279271 ], [ -1.43345773, -1.19010145, -0.10694088 ], [ 0.69506314, -0.55635763, -0.43732346 ], [ 0.00019731, 0.00004705, -0.00277262 ], [ 0.00134864, 0.00151384, -0.00139412 ], [ -0.00090264, 0.00164382, 0.00064851 ], [ -0.25762934, -0.02054133, 0.06876288 ], [ -0.00185631, 0.00208975, 0.00173117 ], [ 0.00098908, 0.00137011, 0.0011268 ], [ -0.0035347, 0.00156247, 0.00217327 ], [ -0.00042016, 0.00468369, 0.00201047 ], [ -0.00071208, 0.00005202, 0.00134489 ], [ -0.00149331, 0.00057278, 0.00243137 ], [ -0.00141966, 0.00098376, 0.00024778 ], [ -0.0022459, 0.00024943, -0.00103002 ] ]

[]

null

3.082109

0.298525

null

CO_2060087281783418110229062

2060087281783418110229062056606456803908253573080046599361091409144012791976487494143405004932391523800447986898278059938507154502568599076909658182202293

10514089947756255825095336981159027162882396670237476204112948314014030185815726052123788750587683494871311095715846714910508077329520762726268489111388729

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.88239082, 0.54442631, 0.33980837 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.89299872, 0.98830978, 1.20325494 ], [ 2.1111406, -0.1670971, -0.44859822 ], [ 0.37811082, 2.01750857, 1.49511829 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.86858142, 2.58443484, 1.59712867 ], [ 1.33413656, 2.43373491, 2.31800641 ], [ -1.62459829, 2.03093864, 1.21795399 ], [ -1.04889776, 3.03475213, 2.48237723 ], [ 2.56256683, 1.92151598, 2.1677206 ], [ 3.31447704, 2.28985742, 2.86382384 ], [ 3.90735807, 0.61381466, 1.11180962 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.30504547, -1.18059257, -0.41570372 ], [ -0.53253371, -0.58815742, -1.86590154 ], [ -3.05555546, -0.50427962, -0.31150479 ], [ -1.79307088, -2.4348948, 0.38990531 ], [ -4.21340227, -1.08047606, 0.20026842 ], [ -3.09064013, 0.47359649, -0.78703509 ], [ -4.16510388, -2.33536447, 0.80711313 ], [ -5.16042835, -0.55212556, 0.12188905 ], [ -2.95378317, -3.01287823, 0.90210862 ], [ -5.07261311, -2.78191278, 1.20544678 ], [ -2.91042824, -3.98922264, 1.37861255 ], [ -0.84426417, -2.96216981, 0.46916624 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1987" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9358/MD_1305111044616603458869358.json

null

{"dihedrals": [211.0, 120.0, 227.0], "hash": "13051110446166034588693581495144786317305460491559556853055347415082964954114423486278516006304922061329498241009171018396584257329922176576421041969475705", "id": "MD_1305111044616603458869358"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1031797219288006214453910

10317972192880062144539107672809985241403625177943956635294957960819556263937646705174444241844198477807882862700075269395789751247840329603709864452413163

2025-04-17T18:16:17

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.16605

[ [ 0.00044304, 0.00091026, 0.00131207 ], [ -1.3049741, -0.08070553, -0.79912964 ], [ 0.00110722, -0.00022565, 0.00058875 ], [ -0.00229519, -0.00081321, -0.00050119 ], [ 0.00496215, 0.01671737, 0.04665995 ], [ 1.97747706, 1.79946533, 1.17357226 ], [ 0.04157284, -0.02306411, 0.078643 ], [ -0.002298, -0.00108225, 0.00029089 ], [ -0.03486712, 0.0762543, 0.03049916 ], [ 0.00032255, 0.00015951, -0.00264285 ], [ -0.00376571, -0.00200745, -0.00024691 ], [ -0.00582386, -0.00288888, -0.00083108 ], [ 0.0008003, 0.00015255, -0.00198411 ], [ -1.21439601, -1.37720374, -0.37548904 ], [ 0.79868803, -0.3360143, -0.21891631 ], [ 0.00088664, 0.00045489, -0.00108423 ], [ 0.00237117, 0.00145593, -0.00145242 ], [ -0.00134637, 0.00092754, -0.00077695 ], [ -0.24406734, -0.06960665, 0.07936765 ], [ -0.00239134, -0.00038796, -0.00077542 ], [ 0.0000491, 0.00026255, -0.00027125 ], [ -0.00373897, -0.00053929, -0.00159167 ], [ -0.00149436, 0.00166454, -0.00234049 ], [ -0.0011611, -0.00093395, 0.00009194 ], [ -0.00191361, -0.00193909, -0.00065402 ], [ -0.00194848, -0.00036161, -0.00143546 ], [ -0.00219854, -0.0006511, -0.00090264 ] ]

[]

null

2.919891

0.287647

null

CO_5376127690879908804072933

5376127690879908804072933764942134308404124730704996953134520282562669526517855838882214041768096333372276160671127284053424507165127629317950172905443641

9815278082590270529255646071823727799047217491836763787848321140777711271939074893855156254629857913196531516727059407670725862908692132647502956927757260

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.91694317, 0.96347554, 0.09232417 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.91800012, 1.33632789, 0.99858936 ], [ 2.15572243, 0.62666598, -0.91370851 ], [ 0.30315068, 1.49089742, 1.80553844 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -1.01271981, 1.59751462, 2.18391741 ], [ 1.2547784, 1.84270137, 2.66665584 ], [ -1.65806756, 1.02110334, 1.66145276 ], [ -1.15893506, 1.64155722, 3.18155743 ], [ 2.52752816, 1.76467486, 2.2563581 ], [ 3.27442143, 2.06128478, 2.99143728 ], [ 3.96738103, 1.29446797, 0.72555493 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32100305, -1.16565391, -0.42159244 ], [ -0.54204359, -0.58954311, -1.86653042 ], [ -3.08877794, -0.73201881, -0.64429847 ], [ -1.75772383, -2.1337057, 0.79814402 ], [ -4.24667964, -1.23586367, -0.06074065 ], [ -3.15085781, 0.01778021, -1.43032543 ], [ -4.16287595, -2.19110199, 0.95225067 ], [ -5.21917889, -0.88511285, -0.39699756 ], [ -2.91802437, -2.64075927, 1.38188504 ], [ -5.0699331, -2.58319393, 1.40523052 ], [ -2.84912713, -3.38457446, 2.1719092 ], [ -0.78282061, -2.48010609, 1.13586354 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2338" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1881/MD_7624304531555919584871881.json

null

{"dihedrals": [239.0, 120.0, 251.0], "hash": "7624304531555919584871881669136649677058100445344707736095784722403181466555536955657428023265673640828838765247632655966866401390074840206947251045832865", "id": "MD_7624304531555919584871881"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1083685458780697092074233

10836854587806970920742337845684660012396904581504920369633438176975671809867234494570815227478091230773226796764967299209855150631520956368767231373619349

2025-04-16T17:12:08

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.127913

[ [ 0.00047403, 0.00278146, 0.00185038 ], [ -1.14881264, -0.15606758, -0.81827466 ], [ -0.00139552, 0.00094085, 0.00390304 ], [ -0.0044155, 0.00041637, -0.00361068 ], [ -0.02211235, 0.09244452, 0.11688858 ], [ 2.11811626, 1.78675136, 1.3743953 ], [ -0.08839742, 0.04242344, -0.11857936 ], [ -0.00263485, 0.00243013, -0.00158053 ], [ 0.10403163, 0.05713859, -0.0294627 ], [ 0.00140538, -0.00321824, -0.00317135 ], [ -0.00394746, 0.00313707, -0.00166837 ], [ -0.00812852, 0.00246954, -0.00175398 ], [ -0.00356174, 0.00014074, 0.0050419 ], [ -1.31437582, -1.45977743, -0.04022987 ], [ 0.53263455, -0.41931661, -0.53976344 ], [ 0.00037777, 0.00078777, -0.00203747 ], [ 0.00180414, 0.00072016, -0.00099639 ], [ -0.00017413, -0.00048124, 0.00202915 ], [ -0.15844147, 0.04604701, 0.03841872 ], [ -0.00092697, 0.00076111, 0.00316255 ], [ 0.00029936, 0.00183055, 0.00011319 ], [ -0.00099863, -0.00026812, 0.0052526 ], [ 0.00194213, 0.00030372, 0.00452282 ], [ -0.0012581, 0.00088961, 0.0008683 ], [ -0.00166928, 0.00173243, 0.00280134 ], [ 0.00025158, -0.00070865, 0.00177313 ], [ -0.00008643, -0.00430855, 0.00010779 ] ]

[]

null

3.093196

0.296874

null

CO_2786312145964637822202061

2786312145964637822202061961830646601389214310687632709158345920434506402084565510843797024673317765228990705217530646758203274249655768497018220049777998

409564646493970808352454824732086437822045754854188074409509138355466248444079978301525489206471913673952524330969355767597049575026848198156744182096064

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.12709728, 0.23707257, 1.49402394 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.24533479, 0.69046465, 2.20594986 ], [ 0.6759183, -0.72442287, 1.72218414 ], [ 1.18672418, 2.30466667, 0.26924717 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.65465844, 3.11131921, -0.70659644 ], [ 2.23946862, 2.74086242, 0.95294009 ], [ -0.30988135, 2.92177529, -0.94203026 ], [ 0.9098096, 4.0845347, -0.62615598 ], [ 2.75745349, 1.93565789, 1.88975889 ], [ 3.6285441, 2.32495747, 2.41453116 ], [ 2.69275744, 0.08485011, 2.98730962 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33333529, -1.16063345, -0.44993954 ], [ -0.56468198, -0.57494956, -1.86553084 ], [ -1.85427903, -2.03764184, 0.88377454 ], [ -3.04362758, -0.8439759, -0.82959393 ], [ -3.05921607, -2.53368025, 1.3768002 ], [ -0.91794963, -2.33520164, 1.35384103 ], [ -4.25922954, -2.17994147, 0.76720424 ], [ -3.05966906, -3.20308645, 2.23335425 ], [ -4.24997796, -1.33327555, -0.33947511 ], [ -5.19986719, -2.56910815, 1.14849417 ], [ -5.1837231, -1.0618413, -0.82586743 ], [ -3.03539575, -0.18687639, -1.69744297 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1062" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0727/MD_6927534285035657638450727.json

null

{"dihedrals": [139.0, 120.0, 77.0], "hash": "6927534285035657638450727861654146111436030403997458656928087598394010242502271209599721978030609824099460536430242742519743978476492441735617186879545248", "id": "MD_6927534285035657638450727"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5180406374129841314124694

5180406374129841314124694061868216267834066775808975323689200065804360373791641046915715067188523904078111915012957720184564302034794366028558911572469798

2025-04-16T17:24:18

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.145719

[ [ 0.00214226, -0.00037619, 0.00019495 ], [ -1.02466745, -0.4394497, -1.3135837 ], [ 0.00037139, -0.0000736, 0.00121539 ], [ -0.00202222, -0.00278568, -0.00218766 ], [ 0.07422454, 0.22685145, 0.37683702 ], [ 1.66390224, 2.14052052, 1.27720102 ], [ 0.06102937, -0.12413982, -0.14717403 ], [ -0.00096137, 0.00154495, -0.003525 ], [ 0.09326804, 0.10946697, 0.0137252 ], [ -0.00102047, -0.00462088, 0.00057931 ], [ -0.00184241, 0.0011346, -0.00416553 ], [ -0.00507775, 0.00416594, -0.00659907 ], [ -0.00108167, -0.00282068, 0.00210924 ], [ -1.05330196, -1.50376801, 0.21218725 ], [ 0.42608058, -0.33384578, -0.53960613 ], [ 0.00126507, 0.00056635, -0.0023385 ], [ 0.00262369, 0.0010034, -0.00165307 ], [ 0.00007343, -0.00166976, 0.00192443 ], [ -0.23886558, -0.06394862, 0.11261158 ], [ -0.00001763, -0.00013987, 0.00342462 ], [ 0.00123702, 0.00153863, 0.00144706 ], [ -0.00030364, -0.0038486, 0.00366338 ], [ 0.00366727, -0.00206341, 0.00549028 ], [ -0.00076961, 0.00048788, 0.00112502 ], [ -0.00091609, 0.0001706, 0.00429634 ], [ 0.00135119, -0.00070314, 0.00093208 ], [ -0.00038823, -0.00319756, 0.00186851 ] ]

[]

null

2.996939

0.313651

null

CO_7454100262670498120646153

7454100262670498120646153755212232727383244183109354239389800035347285819172044509119759253999448425769949225735690938489296066218451079048442922135353475

4264187419452481417296806817500976080047534387572193778395013130467064767797605209649074086814339683299706961603338073926943255359657598645478662127007237

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.56015801, 1.11818133, 1.87360594 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.74477926, 1.44921435, 2.54476021 ], [ -0.37359894, 0.92583956, 2.39448704 ], [ 1.80901328, 1.29330896, -0.18914348 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.81968273, 1.20468125, -1.55957565 ], [ 2.93278093, 1.60677603, 0.44945131 ], [ 0.91979467, 1.32190459, -2.00471962 ], [ 2.60143142, 1.66278092, -2.00486945 ], [ 2.8843397, 1.67061904, 1.78782086 ], [ 3.82407236, 1.9243171, 2.2763002 ], [ 1.77500759, 1.52793881, 3.62657623 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33047585, -1.16268153, -0.43875485 ], [ -0.55489963, -0.59253717, -1.86671743 ], [ -1.94381766, -2.52906868, 0.11997509 ], [ -2.9586365, -0.35789883, -0.10511404 ], [ -3.15427606, -3.05308663, 0.56905197 ], [ -1.07199969, -3.17571345, 0.0331449 ], [ -4.2696695, -2.22851154, 0.68052318 ], [ -3.22474185, -4.10532743, 0.833448 ], [ -4.16803065, -0.87998024, 0.34340338 ], [ -5.21576944, -2.63421496, 1.0300747 ], [ -5.03745458, -0.23220206, 0.42842998 ], [ -2.87524109, 0.69444524, -0.35833872 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_305" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7326/MD_1496260507038938147087326.json

null

{"dihedrals": [79.0, 120.0, 35.0], "hash": "1496260507038938147087326454037090834030524966135801607050509985353717051038327695278991950331743388562206660463326630716557676036009938107437710576117995", "id": "MD_1496260507038938147087326"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5184331775507391015545961

518433177550739101554596125144273400487159787132519091771079565657215103757905944113787822430074703168729368330533374474139938874596234701340720380823101

2025-04-16T17:55:33

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.159776

[ [ 0.00100922, 0.00067011, 0.00008393 ], [ -1.05196084, -0.20007458, -1.14843007 ], [ 0.00009843, 0.00036253, 0.00074817 ], [ -0.00156674, -0.0014571, -0.00216675 ], [ -0.01433745, 0.07106194, 0.26045569 ], [ 1.83110635, 1.98198964, 1.23095008 ], [ 0.03988937, 0.0061238, -0.10811243 ], [ -0.00183971, 0.00175877, -0.00127326 ], [ 0.09498949, 0.01466504, 0.01241556 ], [ -0.00113313, -0.00249323, 0.00016966 ], [ -0.00316697, 0.00115168, -0.00248132 ], [ -0.00564215, 0.00339458, -0.00305788 ], [ -0.00163542, -0.00139631, 0.00113119 ], [ -1.2942986, -1.10609144, 0.12850151 ], [ 0.60214345, -0.65152938, -0.41882498 ], [ 0.001321, 0.00025776, -0.00294307 ], [ 0.00098854, 0.00097424, -0.00153638 ], [ -0.00110421, 0.00120005, 0.0007363 ], [ -0.18367489, -0.12518544, 0.04735406 ], [ -0.0019451, 0.0000759, 0.00090238 ], [ -0.00032925, -0.00012064, 0.00085454 ], [ -0.00319252, 0.00123494, 0.00114308 ], [ -0.00068538, 0.00298762, 0.00068063 ], [ -0.00056419, -0.00075177, 0.00107979 ], [ -0.00148881, -0.00059399, 0.00110302 ], [ -0.00128513, 0.00091814, 0.00008987 ], [ -0.00169536, 0.00086713, 0.00042667 ] ]

[]

null

2.965885

0.295661

null

CO_6145424280510321786683825

6145424280510321786683825160516770511414821077156629543539088045224274138706483900700177535322158098930404239687691255412887855084664058629608751033452537

4097105710158360060823038657124211824659075096383605920751562869289134325702890420997435476676925595186153357800964709836830833107244131860231363745843223

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.77165925, 0.60134368, 1.79567966 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.93443262, 0.9891703, 2.47392085 ], [ 0.01150484, -0.02444306, 2.25691779 ], [ 1.58305251, 1.85940479, -0.10096053 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.39781388, 2.27010251, -1.39829128 ], [ 2.68199897, 2.23532239, 0.548072 ], [ 0.43812223, 2.2716299, -1.71559649 ], [ 1.96089945, 3.06190902, -1.67184095 ], [ 2.84172255, 1.79371367, 1.80314415 ], [ 3.7580677, 2.11413601, 2.29687896 ], [ 2.12157273, 0.67420976, 3.49532222 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32443688, -1.16369794, -0.42666894 ], [ -0.54360069, -0.58753903, -1.86675216 ], [ -2.96663925, -0.39706678, 0.02680468 ], [ -1.89008066, -2.54974236, 0.03803831 ], [ -4.13129766, -0.98510402, 0.51183597 ], [ -2.92150983, 0.67312625, -0.15119974 ], [ -4.18004647, -2.35531835, 0.76037823 ], [ -5.0069498, -0.36849755, 0.69990535 ], [ -3.05465535, -3.13948676, 0.52378412 ], [ -5.0914113, -2.80819032, 1.14265663 ], [ -3.08079206, -4.20799415, 0.7237718 ], [ -1.00829322, -3.16326161, -0.14139108 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_684" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2146/MD_1185272307155035066552146.json

null

{"dihedrals": [107.0, 120.0, 209.0], "hash": "11852723071550350665521460977319891524699141662024499002339956663809758596203004992079463561321046193651372676884407299507769317620090117682809406736822316", "id": "MD_1185272307155035066552146"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5183746148818850418982614

5183746148818850418982614786443744335722352303008224423200940413949991367552016674695841024811805166774197266306659703833909025814129386903869379102324771

2025-04-16T15:40:19

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.109079

[ [ 0.00096878, 0.00261892, 0.00173431 ], [ -0.89404477, -0.27827602, -0.86157738 ], [ -0.00142734, 0.00037963, 0.00373936 ], [ -0.00512761, 0.00127284, -0.00224351 ], [ -0.07067251, 0.23162382, 0.091082 ], [ 2.22696404, 1.72455176, 1.48532637 ], [ -0.15091936, 0.01459056, -0.09757198 ], [ -0.00315442, 0.00261473, -0.00146744 ], [ 0.09227382, 0.07357781, -0.04178284 ], [ 0.00094642, -0.00256068, -0.00257283 ], [ -0.00392853, 0.00376606, -0.0001149 ], [ -0.0081798, 0.00222175, -0.00133502 ], [ -0.00304447, 0.00003879, 0.00471394 ], [ -1.54653882, -1.26042156, -0.34705376 ], [ 0.74582571, -0.48135979, -0.41248683 ], [ -0.00104276, -0.00010099, 0.00044699 ], [ 0.00426939, -0.00061905, -0.00144434 ], [ -0.00212553, -0.0001684, -0.00056528 ], [ -0.36778387, -0.03744802, 0.18830288 ], [ -0.00186739, 0.00118021, -0.00028689 ], [ 0.0000296, 0.00026622, 0.00011295 ], [ -0.00507653, 0.00049915, -0.00097036 ], [ -0.00199288, 0.0014614, -0.00281361 ], [ -0.0004941, 0.00123564, 0.00146958 ], [ -0.00244656, 0.00201554, 0.00127336 ], [ -0.00131953, 0.0011402, -0.00092083 ], [ -0.00009099, -0.00410052, -0.00299393 ] ]

[]

null

3.18428

0.31527

null

CO_4040955401226735566568267

4040955401226735566568267737802620821165824024198137651576188062580051027649258013401477144604230956285771560060537551550160934669891059517276735859486654

11463806079435432803140700355033164357530865268413746898603704339038453743443705077379207251718282397270744717126874691946351657510253528846557056834529774

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.2232232, 0.19691173, 1.40487068 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.33740505, 0.66117908, 2.11642644 ], [ 0.86939337, -0.81737735, 1.56324593 ], [ 1.13228723, 2.33798668, 0.33105249 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.55242052, 3.17463345, -0.59080965 ], [ 2.18079579, 2.78498603, 1.01400414 ], [ -0.4076997, 2.95944793, -0.82223425 ], [ 0.77130253, 4.15140418, -0.4618893 ], [ 2.76901384, 1.95274304, 1.88195899 ], [ 3.63240175, 2.35467824, 2.40977897 ], [ 2.84638837, 0.02139834, 2.82989526 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.3340109, -1.16005353, -0.45465091 ], [ -0.56363349, -0.57736958, -1.86607284 ], [ -2.88487409, -1.56468879, -1.049081 ], [ -1.95793016, -1.36158265, 1.16161193 ], [ -4.04788027, -2.11682368, -0.51434738 ], [ -2.79036967, -1.43083279, -2.12521279 ], [ -4.16375012, -2.29407918, 0.86020832 ], [ -4.8613866, -2.41021199, -1.17311221 ], [ -3.1165272, -1.91288077, 1.69835181 ], [ -5.06785082, -2.72747701, 1.28028926 ], [ -3.20411895, -2.04858545, 2.77363603 ], [ -1.16018693, -1.04850528, 1.8289498 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1148" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4366/MD_1088251092839625864474366.json

null

{"dihedrals": [143.0, 120.0, 293.0], "hash": "10882510928396258644743666033072224327713324132398496571216545873452572945019206721663628973522310126470206068861121709235977321560135928300009851596902558", "id": "MD_1088251092839625864474366"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5183966480296603617193138

5183966480296603617193138964755059439163133588184862239674564854453618431235000464242442947861070071008502404369892499991505276473070933495907800232605003

2025-04-16T16:41:55

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.124552

[ [ 0.00204005, -0.00049048, 0.00040432 ], [ -1.03645694, -0.53723793, -1.36019378 ], [ 0.00064365, -0.00005145, 0.00059427 ], [ -0.00188011, -0.0028534, -0.0015179 ], [ 0.10439213, 0.30020437, 0.42444166 ], [ 1.65818882, 2.19412155, 1.26855214 ], [ 0.09564336, -0.1217007, -0.18648339 ], [ -0.00075699, 0.00115784, -0.00324689 ], [ 0.13846808, 0.15073552, -0.0118122 ], [ -0.00157994, -0.00366558, 0.001182 ], [ -0.00231847, 0.00063335, -0.00395626 ], [ -0.00409781, 0.00368283, -0.00681631 ], [ -0.00124895, -0.00288766, 0.00244523 ], [ -1.35367752, -1.27093028, 0.24588207 ], [ 0.58027994, -0.61380809, -0.43403881 ], [ 0.00062975, 0.00086484, -0.00207277 ], [ 0.00307492, 0.00046059, -0.00158686 ], [ -0.00080255, 0.00170662, 0.00130057 ], [ -0.1732846, -0.10941838, 0.05101437 ], [ -0.00137819, 0.00059002, 0.00237472 ], [ 0.00083896, 0.00013144, 0.00120836 ], [ -0.00289101, 0.00213192, 0.00292506 ], [ 0.00011082, 0.00428311, 0.0024231 ], [ -0.00030348, -0.00054105, 0.00214529 ], [ -0.00093414, 0.00017533, 0.00358321 ], [ -0.00052357, 0.00136372, 0.00112729 ], [ -0.00217622, 0.00134194, 0.00012152 ] ]

[]

null

3.028693

0.329511

null

CO_3867623305612211613229114

3867623305612211613229114612538696326392214486322230713369378097246763634130587316799893598778086912155364545245550229760020963379374095674038490733007683

1149344773550376296546789278293559638711967288832597076437146488158547393884772068122187382905886386126649287968766878651223173496958169247352125750431217

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.52834367, 1.27633402, 1.85356514 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.71725538, 1.58999437, 2.5255738 ], [ -0.43137841, 1.21485389, 2.35858082 ], [ 1.84386239, 1.12034478, -0.16903184 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.88424391, 0.87965606, -1.5205093 ], [ 2.97152503, 1.41425517, 0.47106692 ], [ 1.00922706, 1.01657713, -2.00763466 ], [ 2.71063318, 1.22837747, -1.98425823 ], [ 2.89181433, 1.63379115, 1.79153302 ], [ 3.83515436, 1.86772248, 2.28273845 ], [ 1.72395582, 1.78855651, 3.59233113 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32465285, -1.16778356, -0.4354592 ], [ -0.55476105, -0.59654777, -1.8670449 ], [ -2.9731582, -0.40049121, 0.00647377 ], [ -1.89008066, -2.54974236, 0.03803831 ], [ -4.1439192, -0.99154394, 0.47292971 ], [ -2.92948243, 0.66902774, -0.17671986 ], [ -4.19251282, -2.3617098, 0.72172517 ], [ -5.02542461, -0.37810384, 0.64343332 ], [ -3.06071274, -3.14237334, 0.50514492 ], [ -5.10931689, -2.81758589, 1.08710949 ], [ -3.08713784, -4.21092103, 0.70491745 ], [ -1.00383227, -3.16075289, -0.1268479 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_234" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9329/MD_9862169640655845535669329.json

null

{"dihedrals": [71.0, 120.0, 209.0], "hash": "9862169640655845535669329806732332273170826971497198956957315184247374172966270390479530070264038061551248847285484582870182974087425075695932250214428888", "id": "MD_9862169640655845535669329"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5190927019358696572017484

5190927019358696572017484667565580136786395517765913587172183661789651741436848685752775018159808321035560284296563880111391927378992827072454003536962802

2025-04-16T17:45:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.093679

[ [ 0.00107724, 0.00224573, 0.00094591 ], [ -0.86985882, 0.02905107, -1.08519101 ], [ 0.00066794, -0.0001851, -0.00110245 ], [ -0.00280303, -0.001533, -0.00066098 ], [ -0.03146625, -0.01042456, 0.13260584 ], [ 2.41101954, 1.47392824, 1.22256445 ], [ -0.21200263, 0.01018352, 0.04007147 ], [ -0.0034138, -0.00024663, 0.00073963 ], [ 0.03501678, 0.23956189, -0.04560141 ], [ 0.00097397, -0.00022692, -0.00225496 ], [ -0.00307228, 0.0002146, 0.0018765 ], [ -0.00618862, -0.00133294, -0.00012992 ], [ 0.00110217, 0.00161419, -0.00274826 ], [ -1.49302507, -0.89884092, 0.20141197 ], [ 0.23394994, -0.63668415, -0.22799876 ], [ -0.00024443, -0.0007254, -0.00181762 ], [ 0.0023879, 0.00103741, -0.00099896 ], [ -0.00059049, -0.0006706, 0.00213443 ], [ -0.06230529, -0.20491416, -0.24957197 ], [ -0.00037473, -0.00066415, 0.00267132 ], [ 0.00020356, -0.00184286, 0.00144692 ], [ -0.00125711, 0.00023128, 0.00318241 ], [ 0.00132921, 0.00167407, 0.00439883 ], [ 0.00003616, -0.00143305, 0.00032527 ], [ 0.00069949, -0.00103676, 0.00261481 ], [ -0.00073978, 0.00007268, 0.00096943 ], [ -0.00112156, 0.00094651, 0.00011708 ] ]

[]

null

3.078984

0.293408

null

CO_2018918662778159098907817

2018918662778159098907817412246974898132300232369071081579972748979579044628557547093701045471274124591154324727463731822006248180098630917918308965916161

2848252217987517026897812403953687611106704424747739542464595854862449324626197022734173931792170962681776549740311343628718743806298363401948791400279575

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.86811737, 0.49395621, 0.39042823 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.87948176, 0.94536701, 1.24882397 ], [ 2.09026946, -0.26259365, -0.35616838 ], [ 0.40327984, 2.07909857, 1.43623967 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.82086018, 2.69961953, 1.48611949 ], [ 1.35854334, 2.50317224, 2.25466891 ], [ -1.59298604, 2.15631193, 1.12510495 ], [ -0.99554163, 3.20645109, 2.34163439 ], [ 2.56915057, 1.93884929, 2.15750363 ], [ 3.32157005, 2.31543451, 2.84836772 ], [ 3.88009823, 0.52899685, 1.19510295 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.30266302, -1.1814984, -0.41090512 ], [ -0.53803101, -0.60135743, -1.86506091 ], [ -2.62324073, -0.54509987, 0.74549082 ], [ -2.22091005, -2.45309426, -0.63466093 ], [ -3.77434697, -1.15361509, 1.24200212 ], [ -2.33047338, 0.42364971, 1.12913435 ], [ -4.15573888, -2.41409814, 0.79706666 ], [ -4.37353048, -0.63511609, 1.98644347 ], [ -3.36675477, -3.06891315, -0.14489104 ], [ -5.055655, -2.8848026, 1.18429314 ], [ -3.64237041, -4.05942888, -0.49826351 ], [ -1.61272813, -2.9743353, -1.37412256 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1928" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7052/MD_9938251414978534277747052.json

null

{"dihedrals": [207.0, 120.0, 173.0], "hash": "9938251414978534277747052589786830941499466574040948438918107308716590442011762652340021953889234963519144328462204841532070938436221387081957394327443182", "id": "MD_9938251414978534277747052"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5163033566979464060210802

5163033566979464060210802382483972234151367745298376394405840083428267266923978628423941336862952842394715038068117033533901756774894670432415589205650939

2025-04-16T16:08:30

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.132112

[ [ -0.00496401, -0.00063319, 0.00115916 ], [ -1.04556029, -0.43460262, -1.36709558 ], [ -0.00322697, -0.00288086, -0.00187539 ], [ 0.00048441, -0.00036339, 0.00774091 ], [ 0.10017688, 0.30454887, 0.37014648 ], [ 1.45187071, 2.14399326, 1.47284702 ], [ 0.06693404, -0.15823989, -0.14650301 ], [ 0.00353395, -0.00455085, 0.00119222 ], [ 0.10886129, 0.12674571, 0.00634671 ], [ 0.00579418, 0.00237639, -0.00399975 ], [ -0.00194813, -0.00188871, 0.00124525 ], [ 0.00418136, -0.00743876, -0.00020833 ], [ 0.00013805, -0.00020746, 0.00030547 ], [ -1.18058793, -1.67750324, -0.11595364 ], [ 0.6263764, -0.18437932, -0.3724543 ], [ -0.00025202, 0.00210311, -0.00659577 ], [ 0.00025025, 0.00207098, 0.00834379 ], [ 0.00086282, 0.00054888, 0.002263 ], [ -0.13478472, -0.10597259, 0.14297908 ], [ -0.00177212, -0.0002797, 0.00004717 ], [ 0.00130839, -0.00251157, 0.00316985 ], [ -0.00023693, -0.00262947, -0.00065327 ], [ -0.00122034, -0.00099766, 0.00009885 ], [ 0.00081953, -0.00175325, -0.00222206 ], [ -0.00165476, -0.00165159, 0.00027754 ], [ 0.00126727, 0.00210425, -0.00158759 ], [ 0.00334869, 0.00399266, 0.00098619 ] ]

[]

null

2.978912

0.32411

null

CO_8286824161217887097000084

828682416121788709700008484867925292992651340580420935885622957918029897517106469005358732916669542038841748199958171438712640773351331136254767493498016

109142185943814329508236457464676829467149015351001884758948550769124530885129953217010079719238026330474283457150820083214532244150727872291401544241174

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.54047339, 1.21918144, 1.86342916 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.72509449, 1.55433632, 2.5330156 ], [ -0.41097477, 1.10502378, 2.37552711 ], [ 1.82824654, 1.20689857, -0.18160511 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.85536715, 1.04227661, -1.54476949 ], [ 2.95179792, 1.52464085, 0.45473485 ], [ 0.96755251, 1.17017525, -2.01073095 ], [ 2.66044194, 1.44652399, -2.00016025 ], [ 2.88414782, 1.6828301, 1.78440557 ], [ 3.82291833, 1.94322489, 2.27066151 ], [ 1.73911896, 1.71062087, 3.60677889 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32890745, -1.15824135, -0.42852966 ], [ -0.5506412, -0.5993426, -1.86688155 ], [ -2.99926278, -1.25015582, -0.9813501 ], [ -1.86980548, -1.5969199, 1.11449031 ], [ -4.18414272, -1.72517281, -0.4222953 ], [ -2.97802706, -0.92627764, -2.02046828 ], [ -4.21126669, -2.13470355, 0.90742567 ], [ -5.08660394, -1.77517177, -1.02654108 ], [ -3.05038766, -2.07116518, 1.67694666 ], [ -5.13461798, -2.50657301, 1.34435192 ], [ -3.06647009, -2.39802687, 2.71393664 ], [ -0.96082085, -1.55209226, 1.71251855 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_296" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2155/MD_2915119275433168471182155.json

null

{"dihedrals": [75.0, 120.0, 281.0], "hash": "2915119275433168471182155190953825621939668431379241166484610659665127168975653925858402236173096896668860684643488357382024697673159670699345077945534361", "id": "MD_2915119275433168471182155"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5194247532488523893391763

5194247532488523893391763810235287341225549155748818238081413433333495480735532614139161904690446728087486631714693871072869224345516288732628786384699865

2025-04-16T18:30:27

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.150043

[ [ 0.00147779, 0.00090028, 0.00053936 ], [ -1.08011105, -0.1852645, -1.11530064 ], [ -0.0004791, 0.00027714, 0.00083883 ], [ -0.002345, -0.00143417, -0.00291393 ], [ -0.01907994, 0.05697513, 0.25142004 ], [ 1.76860498, 1.96653491, 1.31609791 ], [ 0.02925409, 0.02840009, -0.11177153 ], [ -0.00237792, 0.00204688, -0.00224926 ], [ 0.10052255, 0.01152345, 0.01118438 ], [ -0.00034154, -0.00349235, -0.00063626 ], [ -0.00242737, 0.00166739, -0.00194033 ], [ -0.00635752, 0.00344248, -0.0034104 ], [ -0.0016341, -0.00121857, 0.00166729 ], [ -1.13182007, -1.50817863, 0.07770171 ], [ 0.54662812, -0.40110997, -0.47982338 ], [ 0.00160752, 0.00018601, -0.00276041 ], [ 0.00076391, 0.00128052, -0.00167704 ], [ -0.00120517, -0.00175462, 0.00242048 ], [ -0.20235428, 0.03540174, 0.04576341 ], [ 0.00012984, 0.00157841, 0.00134413 ], [ 0.00091884, 0.00149708, 0.00132021 ], [ -0.00013169, -0.00445141, 0.004239 ], [ 0.00269716, -0.00130512, 0.00489455 ], [ -0.00086701, 0.0011006, 0.00004963 ], [ -0.00126956, -0.00019842, 0.00162931 ], [ 0.0007989, -0.00206697, 0.00058594 ], [ -0.00060241, -0.00233734, 0.00078701 ] ]

[]

null

2.954207

0.295813

null

CO_8156103382959000121960869

8156103382959000121960869803039517339359698543723484643981733374033331988604622407239978889949925862472196472255472262477673575339208629496497335426213600

703584093571052656227309541044138591032304950842702702935529454188595470929483550198121356862243256506852588723548748347321458549288250800119491826751015

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.81288314, 0.53917798, 1.76719898 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.97162234, 0.93513178, 2.44760374 ], [ 0.08652326, -0.1403489, 2.20674995 ], [ 1.53961735, 1.92999654, -0.06896532 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.31649636, 2.40318392, -1.33875419 ], [ 2.63391538, 2.31412378, 0.58296505 ], [ 0.35229208, 2.38329926, -1.64142185 ], [ 1.84160808, 3.23238855, -1.57449585 ], [ 2.834217, 1.81139238, 1.80882355 ], [ 3.74617001, 2.14083137, 2.30478107 ], [ 2.18882782, 0.57221987, 3.44691512 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.3287107, -1.16114129, -0.43252581 ], [ -0.54930531, -0.58367037, -1.86627816 ], [ -1.85584746, -2.37070968, 0.50804877 ], [ -3.03645583, -0.50694307, -0.44883079 ], [ -3.05661178, -2.88208166, 1.00023148 ], [ -0.92412796, -2.904689, 0.68884813 ], [ -4.24754665, -2.20329317, 0.76700501 ], [ -3.05922689, -3.81085252, 1.56532872 ], [ -4.23486205, -1.01220078, 0.04112503 ], [ -5.18528625, -2.5989939, 1.14889926 ], [ -5.1639641, -0.47845421, -0.14396062 ], [ -3.02412299, 0.42745801, -1.00511836 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_708" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7984/MD_1335777260098898926457984.json

null

{"dihedrals": [111.0, 120.0, 53.0], "hash": "13357772600988989264579849271279691142723542791886808142449067774901401956487720432573144504502599565813121557185971283844315467381076280211620057146913608", "id": "MD_1335777260098898926457984"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5194480558942132086962113

5194480558942132086962113920922245374718087253248443625507947749348048449174229804929401076989267252194630223122608854185411593322737732715985409474622176

2025-04-16T16:49:41

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.109046

[ [ 0.0002785, 0.00286047, 0.00270386 ], [ -1.12695336, -0.27583632, -0.59108659 ], [ -0.00197383, -0.00054541, 0.00423169 ], [ -0.00431827, 0.00041239, -0.00443502 ], [ -0.03108517, 0.17934214, 0.0531718 ], [ 2.32009577, 1.71746923, 1.40692048 ], [ -0.14927497, 0.00813699, -0.15772904 ], [ -0.0029069, 0.00210664, -0.00215678 ], [ 0.07812375, 0.09603205, -0.02517798 ], [ 0.00119906, -0.00225032, -0.00277515 ], [ -0.00337726, 0.00261194, -0.0009767 ], [ -0.00808996, 0.00089521, -0.00199473 ], [ -0.00433552, -0.00146683, 0.00623141 ], [ -1.50125098, -1.38319412, -0.30000049 ], [ 0.59224301, -0.37162291, -0.41959031 ], [ -0.00159495, 0.00043831, 0.00056103 ], [ 0.00467207, -0.00019727, -0.00169287 ], [ -0.00020286, -0.0004226, 0.00202349 ], [ -0.16088924, 0.02408588, 0.01538604 ], [ -0.00028764, 0.00087742, 0.00293456 ], [ 0.00096433, 0.00185349, 0.00018171 ], [ -0.00135667, -0.00111645, 0.00507473 ], [ 0.00207018, 0.00039001, 0.00446459 ], [ -0.00104912, 0.00121205, 0.00020513 ], [ -0.00159142, 0.00178166, 0.00253444 ], [ 0.00060933, -0.00013945, 0.00125426 ], [ 0.00028209, -0.00371419, -0.00026354 ] ]

[]

null

3.211226

0.302463

null

CO_9064165327412143754845946

9064165327412143754845946389048796673333340653770616764125085986974307051097043161622374017663581152752666330965224567915028279740051012609567249963910149

11876356547944336144464772933393628298262138064142977811193723503855719229493796654390775001862203679957222365982261595948251871825928591059560305643430018

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.30991375, 0.16001179, 1.29979148 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.39700601, 0.63841223, 2.04385134 ], [ 1.03274211, -0.88733553, 1.36782208 ], [ 0.96868092, 2.40351206, 0.53042741 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.24494889, 3.29997466, -0.21698131 ], [ 1.99077676, 2.86092005, 1.24408825 ], [ -0.69556504, 3.00847456, -0.44535429 ], [ 0.35525482, 4.2619071, 0.06772304 ], [ 2.69667014, 1.98470221, 1.97010735 ], [ 3.53571777, 2.39983467, 2.52613502 ], [ 2.98038579, -0.03160025, 2.66695176 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33237885, -1.16980647, -0.47502029 ], [ -0.57602205, -0.56377002, -1.86529112 ], [ -1.84292567, -2.12017016, 0.81357456 ], [ -3.05247353, -0.74737429, -0.74606388 ], [ -3.04592718, -2.61442115, 1.31442352 ], [ -0.90005375, -2.47750136, 1.22525104 ], [ -4.25374476, -2.17131781, 0.78488033 ], [ -3.03861384, -3.34889815, 2.11583876 ], [ -4.25563049, -1.2349742, -0.24778727 ], [ -5.1931375, -2.55791848, 1.17185192 ], [ -5.19704321, -0.89097886, -0.66914355 ], [ -3.05276262, -0.01885231, -1.55484353 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1261" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2433/MD_4251289607398835782212433.json

null

{"dihedrals": [155.0, 120.0, 71.0], "hash": "4251289607398835782212433432659676375969163979020058786600738776087115856531890466979599260748556404890872754912674255934607505757273132409960263125694761", "id": "MD_4251289607398835782212433"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5193723163745599435603593

5193723163745599435603593448931505676421854971416408657476395680732989438431143628937714873402135186326936300811243695018732100723209491647208496102452902

2025-04-16T17:38:30

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.14943

[ [ 0.00052851, 0.00155518, 0.00054062 ], [ -1.15480536, -0.13340619, -0.98540033 ], [ -0.00041533, 0.00039145, 0.00180245 ], [ -0.00216138, -0.00061317, -0.00312187 ], [ -0.03191469, 0.02810174, 0.20830608 ], [ 2.0261738, 1.88268519, 1.26737631 ], [ -0.02370997, 0.05765251, -0.10574082 ], [ -0.00223701, 0.00143628, -0.00096307 ], [ 0.11826892, 0.02927294, -0.01987258 ], [ -0.0003347, -0.00307722, -0.00085245 ], [ -0.00336918, 0.00133802, -0.00226512 ], [ -0.00658832, 0.00234969, -0.00249906 ], [ -0.00227217, -0.00068956, 0.00191219 ], [ -1.44702807, -1.15194875, -0.07997956 ], [ 0.79539605, -0.66708517, -0.33756063 ], [ 0.00089575, 0.00036101, -0.00233158 ], [ 0.00118432, 0.00058029, -0.00174629 ], [ -0.00112155, 0.00165124, 0.00083139 ], [ -0.25364534, -0.05786504, 0.05369556 ], [ -0.00217084, 0.00098897, 0.00153278 ], [ -0.00004483, 0.00055723, 0.00098123 ], [ -0.00349264, 0.00121443, 0.0010747 ], [ -0.00081862, 0.0037195, 0.00117787 ], [ -0.00097396, -0.00030407, 0.00103455 ], [ -0.00148071, -0.00003832, 0.0021032 ], [ -0.00171808, 0.00102609, 0.00025305 ], [ -0.00214459, 0.00014574, -0.00028862 ] ]

[]

null

3.042388

0.306993

null

CO_2876038113379009559868745

2876038113379009559868745935622796982633183924432857619837325381232573266701040465794397698479784203697316355407679204162303328425990680140525936709395850

4832782562254300864202087598412808642304870795849530153266731776844658245042945553729899991533515752724917396296195800161662099748246438456210290596937215

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.98289172, 0.3368705, 1.62445797 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.11921027, 0.76670397, 2.32205241 ], [ 0.40275267, -0.52367048, 1.95017867 ], [ 1.34603559, 2.17253912, 0.10199544 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.953658, 2.86108294, -1.01961067 ], [ 2.41703925, 2.58670955, 0.77240545 ], [ -0.01749223, 2.74732931, -1.27577533 ], [ 1.32533669, 3.79718796, -1.08561877 ], [ 2.7893631, 1.88270562, 1.85011771 ], [ 3.67865803, 2.24709809, 2.36226972 ], [ 2.46251517, 0.24602374, 3.2100634 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32456297, -1.16576156, -0.43346354 ], [ -0.54578786, -0.57839684, -1.86668068 ], [ -3.05272586, -0.49872298, -0.29779234 ], [ -1.79307088, -2.4348948, 0.38990531 ], [ -4.20826074, -1.07359695, 0.21940645 ], [ -3.08511274, 0.48686106, -0.75536915 ], [ -4.16104378, -2.33073197, 0.82229169 ], [ -5.15307764, -0.53966988, 0.15329551 ], [ -2.95149876, -3.01188707, 0.90921055 ], [ -5.06766348, -2.77446375, 1.22586738 ], [ -2.90765357, -3.98949538, 1.38323224 ], [ -0.8452282, -2.9666708, 0.45765307 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_937" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5368/MD_1052460487640005714555368.json

null

{"dihedrals": [127.0, 120.0, 227.0], "hash": "10524604876400057145553684255030622924720480416948255642873073399430316542962116821274371854342504161944785432306722024422835945325912802023174189636283785", "id": "MD_1052460487640005714555368"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5193018719272860899059996

5193018719272860899059996015865112353103321517806918700027425470433895182855107499660465920567858817248479095430633084846338743785931126245284437542734488

2025-04-16T18:01:59

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.143084

[ [ 0.00071481, 0.00261251, 0.00166381 ], [ -1.17685615, -0.13986342, -0.87507717 ], [ -0.00160447, 0.00096933, 0.00343983 ], [ -0.00404718, -0.00035779, -0.00378773 ], [ -0.01852718, 0.04381929, 0.1538052 ], [ 2.07848455, 1.81274866, 1.33084552 ], [ -0.06248326, 0.05514716, -0.11314551 ], [ -0.00292644, 0.00224522, -0.00168899 ], [ 0.11126306, 0.04761625, -0.02491672 ], [ 0.00129346, -0.0036993, -0.00304592 ], [ -0.00378831, 0.00304923, -0.00160914 ], [ -0.00834432, 0.00317126, -0.00201293 ], [ -0.00364646, 0.00039246, 0.00482197 ], [ -1.30210145, -1.45162192, -0.02743849 ], [ 0.56741279, -0.42034908, -0.49730419 ], [ 0.00089483, 0.00054808, -0.00223946 ], [ 0.0014882, 0.00093815, -0.00154264 ], [ -0.00056042, -0.00089253, 0.00248367 ], [ -0.17632948, 0.04529309, 0.03769335 ], [ -0.0006897, 0.00141281, 0.00276402 ], [ 0.00053539, 0.0020099, 0.00102503 ], [ -0.00045601, -0.00209363, 0.00569266 ], [ 0.00238551, -0.00004559, 0.00518303 ], [ -0.00113688, 0.00100387, 0.00055678 ], [ -0.0016377, 0.0009823, 0.00273703 ], [ 0.00084359, -0.00118255, 0.00143526 ], [ -0.00018078, -0.00385375, -0.00033827 ] ]

[]

null

3.062239

0.297705

null

CO_4248773899691966768052380

4248773899691966768052380786660603990773360390006358630533455685940775073324341349440933483631034056165481135490359610917782797079370384987678974669425998

7418273574883713727931194158462971894020065985209800383950839856644769072502594916738844190242688084991789979255647844499134710998619188388073818760488439

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.07488693, 0.26586831, 1.54100795 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.20005717, 0.7104127, 2.24750769 ], [ 0.57485233, -0.66283717, 1.8045347 ], [ 1.24066915, 2.26585505, 0.21028024 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.75593843, 3.0377089, -0.81701271 ], [ 2.3001059, 2.69352862, 0.88951545 ], [ -0.21192277, 2.87370023, -1.05792523 ], [ 1.04899191, 4.00308786, -0.7859815 ], [ 2.76768136, 1.91632173, 1.87567141 ], [ 3.64602479, 2.29597362, 2.39548333 ], [ 2.61134699, 0.13003553, 3.06695357 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.3312305, -1.16249682, -0.44585133 ], [ -0.55982343, -0.57540867, -1.86584264 ], [ -1.84002095, -2.22158542, 0.71024655 ], [ -3.05422671, -0.65836713, -0.65407449 ], [ -3.04166967, -2.72709437, 1.20476758 ], [ -0.89521478, -2.65003207, 1.04291984 ], [ -4.25046468, -2.19414728, 0.76987813 ], [ -3.03201119, -3.54047701, 1.92597377 ], [ -4.25497547, -1.15658232, -0.16181065 ], [ -5.18899882, -2.58801178, 1.15155094 ], [ -5.19792645, -0.74136007, -0.50916599 ], [ -3.05700222, 0.15133769, -1.3811797 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1010" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1968/MD_2589237633304886574241968.json

null

{"dihedrals": [135.0, 120.0, 65.0], "hash": "2589237633304886574241968223057872358302204722861090331256852512960183441981382361605829921698288285222837065398302682830890984307680157699398364655965784", "id": "MD_2589237633304886574241968"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5196412439730417258325714

5196412439730417258325714735225631327810638588496620622358504655151989441707553782495551601317179032407702680289802524355906875434082285649637657965715402

2025-04-16T21:23:51

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.153025

[ [ 0.00091799, 0.00102289, 0.0000769 ], [ -1.08896332, -0.12666959, -1.02021107 ], [ 0.00016318, 0.00001709, 0.00121451 ], [ -0.00112596, -0.00102799, -0.00293837 ], [ -0.0493502, 0.03733734, 0.22299356 ], [ 2.25543348, 1.76227254, 1.05850215 ], [ -0.00041364, 0.04404919, -0.093257 ], [ -0.00170813, 0.00150079, -0.00127926 ], [ 0.11718055, 0.02200593, -0.02554391 ], [ -0.00013228, -0.00254953, -0.00082497 ], [ -0.003071, 0.00096991, -0.0027584 ], [ -0.00574681, 0.00172751, -0.00308695 ], [ -0.00151476, -0.00149923, 0.00121549 ], [ -1.18028614, -1.2305349, 0.09256899 ], [ 0.34107366, -0.16322954, -0.37859643 ], [ 0.00142384, 0.00000478, -0.0024431 ], [ 0.00066154, 0.00104409, -0.00161476 ], [ 0.00062069, -0.00184542, 0.00036038 ], [ -0.38320499, -0.32725324, 0.15073022 ], [ -0.00021611, -0.00231861, 0.00124808 ], [ 0.00145188, 0.00012434, 0.00115593 ], [ -0.00114376, -0.00417675, 0.00047606 ], [ 0.00281224, -0.00356255, 0.00107568 ], [ -0.00095128, -0.00061176, 0.00038109 ], [ -0.00138879, -0.00157438, 0.00073477 ], [ -0.00045576, -0.00212607, -0.00107799 ], [ -0.00206611, -0.00309685, 0.0008984 ] ]

[]

null

3.051723

0.289968

null

CO_1039005270384519100989868

10390052703845191009898685354694173521752010078978459462940319001078182879066485284278719954696094709908400169510287833798227361202550661579867772600350609

12422105378272813343641069255057298493493584497741194778315176005935444402376945438551148258137698400774479969657337094761307135474498844587246256766060732

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.93279794, 0.3842137, 1.66749049 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.07263649, 0.80789267, 2.36288904 ], [ 0.3128685, -0.43531662, 2.02425061 ], [ 1.39694374, 2.11848945, 0.05320513 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.04913432, 2.7589278, -1.11080534 ], [ 2.47207069, 2.52671427, 0.72111803 ], [ 0.07803249, 2.66964911, -1.37666911 ], [ 1.46058522, 3.67367129, -1.22357423 ], [ 2.79525204, 1.86917817, 1.84313512 ], [ 3.68881747, 2.22647207, 2.35285801 ], [ 2.37963801, 0.32487765, 3.28478179 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33164058, -1.15867791, -0.43587113 ], [ -0.55107591, -0.58573739, -1.86635918 ], [ -2.11761464, -2.5443219, -0.31225771 ], [ -2.77269337, -0.32506652, 0.36708329 ], [ -3.31605286, -3.05494045, 0.17548559 ], [ -1.3898819, -3.21298442, -0.77044018 ], [ -4.24831626, -2.20121934, 0.7620253 ], [ -3.52282916, -4.11970056, 0.1002058 ], [ -3.97325149, -0.84032135, 0.85493859 ], [ -5.18535933, -2.59728957, 1.14534343 ], [ -4.69892201, -0.17085561, 1.31124385 ], [ -2.5615862, 0.73401334, 0.44334376 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_851" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9969/MD_6771134150850970890189969.json

null

{"dihedrals": [123.0, 120.0, 11.0], "hash": "6771134150850970890189969264540523705166059024436207203782654726208352376476292613978036466545664934344579359099240584020806339240963792346868474253245962", "id": "MD_6771134150850970890189969"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1085431136845882011030425

10854311368458820110304258087093228333262314860401881239174729609042525426384020235678531425204233291401773297355272623024711820737269879496941933152771401

2025-04-16T21:22:14

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.186636

[ [ 0.00050574, 0.00211121, 0.00131588 ], [ -1.12206073, -0.12833968, -0.91768768 ], [ -0.00154635, 0.00075281, 0.00262535 ], [ -0.00299332, -0.00078252, -0.0028411 ], [ -0.0333841, 0.05621117, 0.16753595 ], [ 2.24137115, 1.7030924, 1.17275968 ], [ -0.04415637, 0.03287541, -0.08715637 ], [ -0.00252862, 0.00139302, -0.00119688 ], [ 0.11006636, 0.04877794, -0.04201476 ], [ 0.00036079, -0.00332392, -0.00189871 ], [ -0.00351268, 0.00218666, -0.00147502 ], [ -0.00718704, 0.00264013, -0.00186342 ], [ -0.00343983, 0.00024298, 0.00366039 ], [ -1.44615227, -0.93605076, 0.16351499 ], [ 0.47274752, -0.61654361, -0.44643524 ], [ 0.00076886, -0.00020859, -0.00092555 ], [ 0.00290471, 0.00015221, -0.00146461 ], [ -0.00074798, 0.00044076, 0.00197486 ], [ -0.1530504, -0.1679014, -0.0196298 ], [ -0.00075742, -0.00115531, 0.00157234 ], [ 0.00064095, -0.00122668, 0.0011239 ], [ -0.00230962, 0.0012371, 0.00358227 ], [ 0.00126643, 0.00115982, 0.00382754 ], [ -0.00111277, -0.00074307, -0.00034362 ], [ -0.00234875, 0.00013428, 0.0000392 ], [ -0.00204309, 0.00231916, 0.00021568 ], [ -0.00130117, 0.00054848, 0.00118473 ] ]

[]

null

3.04953

0.290061

null

CO_2937785750783787716821870

2937785750783787716821870508871816349660562952891298033782751387699533665853410765687905432378196756192819684655793423814826184695871189078656752435476052

7744276963246653347113398004066542920560200168398221561295016643447534410716539636909695378089004336347170669613309255831052160539341980260690594389250038

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.06883206, 0.26432974, 1.54241799 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.19080312, 0.70984913, 2.25355441 ], [ 0.5695638, -0.66766374, 1.79893316 ], [ 1.24066915, 2.26585505, 0.21028024 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.75593843, 3.0377089, -0.81701271 ], [ 2.29761185, 2.69307726, 0.89386387 ], [ -0.21192277, 2.87370023, -1.05792523 ], [ 1.05155119, 4.00236584, -0.78959741 ], [ 2.75999896, 1.91566791, 1.88250013 ], [ 3.63616854, 2.29527929, 2.40592085 ], [ 2.5994593, 0.13004489, 3.07467677 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33246128, -1.15842135, -0.43910701 ], [ -0.55764904, -0.58911381, -1.86586935 ], [ -2.49853244, -0.63246732, 0.88325771 ], [ -2.35439894, -2.32837841, -0.81353714 ], [ -3.65788591, -1.23130334, 1.37235197 ], [ -2.11267273, 0.27116186, 1.34531671 ], [ -4.16633761, -2.37952947, 0.77273893 ], [ -4.16820621, -0.79350539, 2.22683999 ], [ -3.5102398, -2.92960835, -0.32621123 ], [ -5.07211284, -2.84177758, 1.15691081 ], [ -3.90153715, -3.82372558, -0.80554023 ], [ -1.84721637, -2.75733243, -1.6771565 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1026" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7747/MD_1148638143981825828477747.json

null

{"dihedrals": [135.0, 120.0, 161.0], "hash": "11486381439818258284777474550090175724226987580420886944739415862296397541701424321327705794708517563774402231834757230667916390730285864708995194289932683", "id": "MD_1148638143981825828477747"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1084199159676559135359644

10841991596765591353596440984737632849663223336937479592879180094143106844081545915966501021791185203045938394297591858830699679201310720277339063482351913

2025-04-16T16:29:37

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.155332

[ [ 0.00100343, 0.0035108, 0.00080935 ], [ -1.16344071, -0.00932524, -0.93350633 ], [ 0.00187577, 0.00058906, -0.00011729 ], [ -0.00405864, 0.00223805, -0.00370709 ], [ 0.00541058, 0.00363962, 0.04210948 ], [ 2.26961915, 1.63849612, 1.16178237 ], [ -0.07976367, 0.03101303, 0.05158731 ], [ -0.00381747, -0.00131664, 0.00069292 ], [ 0.02464987, 0.03445064, 0.09516453 ], [ 0.00041545, 0.00421812, -0.00548049 ], [ -0.00535969, -0.00178213, 0.00109399 ], [ -0.00870966, -0.0044022, 0.00026256 ], [ 0.00163716, 0.00141896, -0.00331582 ], [ -1.30576229, -1.01700733, 0.14435878 ], [ 0.3752312, -0.58535364, -0.73649484 ], [ 0.00170026, 0.00006217, -0.00331444 ], [ 0.00208082, 0.00197361, -0.00211868 ], [ -0.00193291, 0.00107116, 0.00006785 ], [ -0.10157073, -0.11146442, 0.16708043 ], [ -0.00157071, 0.00034678, 0.00314476 ], [ 0.00008539, 0.0001776, 0.00181796 ], [ -0.00309919, 0.00201032, 0.00568907 ], [ -0.00009332, 0.00421963, 0.00345016 ], [ -0.00027071, -0.00080057, 0.00277478 ], [ -0.00116636, -0.00047068, 0.00445949 ], [ -0.00102291, 0.00142942, 0.00172318 ], [ -0.00207008, 0.00105777, -0.00001396 ] ]

[]

null

3.030772

0.287038

null

CO_8295848315388957636826505

8295848315388957636826505402716257319617109634515488871929180760994109408126538742655609857794500332004929496802718286006421723581749596849380830839387424

11042628269652148545604526328697970813417878629810614937547523156656449006389117180039599319990840256876640934377699070439463677913577328295894943881118531

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.91051606, 0.70156615, 0.22001363 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.91441277, 1.11527731, 1.10546183 ], [ 2.15293358, 0.13215517, -0.67380995 ], [ 0.32369481, 1.80948126, 1.65188084 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.9721947, 2.19493592, 1.89302007 ], [ 1.27601403, 2.19818779, 2.49357022 ], [ -1.67970659, 1.62103252, 1.45512191 ], [ -1.15292983, 2.47073796, 2.84716757 ], [ 2.5399974, 1.85333008, 2.21406997 ], [ 3.28775587, 2.19186965, 2.92965084 ], [ 3.95546084, 0.86744937, 0.92594805 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31510884, -1.17313123, -0.4209537 ], [ -0.54567321, -0.59491596, -1.86594882 ], [ -2.95727153, -0.39262866, 0.05729559 ], [ -1.9342431, -2.56415091, -0.08124901 ], [ -4.14052658, -0.98344502, 0.49340836 ], [ -2.90643045, 0.68217997, -0.09679594 ], [ -4.2228759, -2.36511448, 0.64676357 ], [ -5.00685747, -0.36118385, 0.70414561 ], [ -3.11591336, -3.15733217, 0.35458027 ], [ -5.14840001, -2.82250205, 0.98678943 ], [ -3.17214974, -4.23734023, 0.46690033 ], [ -1.06972964, -3.18682505, -0.30723106 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_2133" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4236/MD_4386852975634491533904236.json

null

{"dihedrals": [223.0, 120.0, 203.0], "hash": "4386852975634491533904236250238000282244056036210156810802232502268952654020681626491762751245907756848654833747296475586826630123019236940185596835433126", "id": "MD_4386852975634491533904236"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1084154794533534187907481

1084154794533534187907481758361431513434416928059309255436085741718508933127620695682743082136408350179928604450310994103034036809959726912754213425593913

2025-04-16T20:47:27

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.066141

[ [ 0.00200507, 0.00188468, -0.00021116 ], [ -0.88409708, -0.04685835, -1.08921292 ], [ 0.00030403, 0.00206322, 0.00167266 ], [ -0.00158978, -0.00215206, -0.00347266 ], [ 0.14131204, 0.15090986, 0.11733549 ], [ 1.63067228, 2.02898429, 1.52305469 ], [ 0.00283487, -0.13837067, -0.14163582 ], [ -0.00078251, 0.00083821, -0.00348096 ], [ 0.07065129, 0.05588957, 0.02044758 ], [ -0.00118327, -0.00428683, 0.00014936 ], [ -0.00064844, 0.00104822, -0.00481634 ], [ -0.00560661, 0.0033261, -0.00491967 ], [ -0.0021237, 0.00180952, 0.00134298 ], [ -1.13023759, -1.29077602, 0.36475308 ], [ 0.29497912, -0.73702257, -0.72205439 ], [ 0.00044996, -0.00006836, 0.0004751 ], [ 0.00531814, 0.00033677, -0.00069525 ], [ -0.00077718, 0.00021817, 0.00130549 ], [ -0.11004486, -0.04111221, -0.07177128 ], [ -0.00199176, 0.0013417, 0.00331506 ], [ 0.00044356, -0.00047774, -0.00204755 ], [ -0.00302326, 0.00221909, 0.00277606 ], [ 0.00093317, 0.00354276, 0.00409707 ], [ -0.0023047, 0.00109172, -0.00061416 ], [ -0.00245942, 0.00461197, 0.00085057 ], [ -0.00236801, 0.00136571, 0.00094753 ], [ -0.00066536, -0.00035675, 0.00240943 ] ]

[]

null

3.015885

0.295701

null

CO_6487661189921346281953716

648766118992134628195371655211363170420679799591293608493993991385082544437527228827152502190597592583593261610070269329708989478014483148619426032638151

11784579672505424456434374553770285767437841130653530563615110720548244781362351759868853419904235585906563389835532591723789349336559023396494461482858192

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.63927699, 0.96016137, 1.87748065 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.81724233, 1.32751415, 2.53964951 ], [ -0.23238308, 0.63760878, 2.4360556 ], [ 1.73063141, 1.54748568, -0.18130556 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.67368261, 1.68271587, -1.54678081 ], [ 2.85059795, 1.90144231, 0.44449841 ], [ 0.74248935, 1.75855484, -1.93255347 ], [ 2.37226821, 2.29839979, -1.93629281 ], [ 2.88313999, 1.77236669, 1.77619437 ], [ 3.8191373, 2.06061633, 2.25257511 ], [ 1.89202088, 1.27083273, 3.62064988 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33416348, -1.15284251, -0.42956809 ], [ -0.55613751, -0.60205998, -1.86535253 ], [ -2.19395152, -1.11254996, 1.13267081 ], [ -2.68487884, -1.86284776, -1.0871071 ], [ -3.36700725, -1.70362395, 1.58836691 ], [ -1.55210954, -0.60007198, 1.8390468 ], [ -4.20724142, -2.37884747, 0.70507918 ], [ -3.62621528, -1.63957273, 2.6423202 ], [ -3.86249341, -2.4576315, -0.63896336 ], [ -5.12347929, -2.83956947, 1.06549127 ], [ -4.50807382, -2.97901759, -1.34142409 ], [ -2.42225883, -1.92625419, -2.14211377 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_471" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0138/MD_6779432618541848602250138.json

null

{"dihedrals": [91.0, 120.0, 131.0], "hash": "6779432618541848602250138676557799717150743906297746472744078655701799593009550371114655538242611984846356931513368986355804281058697932801735671355111815", "id": "MD_6779432618541848602250138"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5200097952554737338194050

5200097952554737338194050950109881341703808115547083979471278961898688758702139806289020526526824106903493919801234890652301409149650298920948217833689057

2025-04-16T17:25:18

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.066529

[ [ 0.00118842, 0.00275351, 0.00287711 ], [ -0.57131601, -0.33028318, -0.81809337 ], [ 0.00026731, -0.00157587, 0.00192533 ], [ -0.00538718, 0.00132416, 0.00002269 ], [ -0.22183635, 0.35348677, 0.15866668 ], [ 2.37237775, 1.58321403, 1.55236465 ], [ -0.24753057, -0.05315935, -0.13801659 ], [ -0.0053992, 0.00160877, 0.00036903 ], [ 0.01151893, 0.10552854, 0.00397724 ], [ 0.00150994, -0.00057497, -0.00371234 ], [ -0.00432916, 0.00167473, 0.00219668 ], [ -0.00952728, -0.00162136, -0.00041959 ], [ 0.00033811, -0.00253696, 0.00027481 ], [ -1.60591448, -1.40846299, -0.17051768 ], [ 0.44632791, -0.15180419, -0.7742896 ], [ -0.00266339, -0.00037148, -0.00117279 ], [ 0.00316778, 0.00115521, -0.00219343 ], [ 0.00034266, 0.00047767, 0.00198941 ], [ -0.15856787, -0.10783621, 0.16799984 ], [ -0.00038788, 0.0013841, 0.00331022 ], [ 0.00193761, 0.00096523, -0.00021759 ], [ -0.00275746, 0.00060589, 0.00435587 ], [ 0.00139626, 0.00281558, 0.00400504 ], [ -0.00147166, 0.00106473, 0.00035274 ], [ -0.00251849, 0.00220875, 0.00177808 ], [ -0.00061219, 0.00082886, 0.00175079 ], [ -0.0001535, -0.00286998, 0.00041679 ] ]

[]

null

3.247242

0.315505

null

CO_2689094597640404091086025

2689094597640404091086025654785098035203842382482241916210720202914157946860881458420008308901882861502220738656182174263153495657897938600637124176131979

11317548609305451499588708966343033747914136660242590032184226332655249270942992676223510720067190882068693043057003635678072368311104447851408772008995093

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.69400916, 0.23419698, 0.79155741 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.72900207, 0.72845654, 1.59785204 ], [ 1.79275002, -0.77534293, 0.41133535 ], [ 0.61873101, 2.34746129, 1.03410624 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.41387557, 3.19995348, 0.7290919 ], [ 1.59129591, 2.8164173, 1.80638123 ], [ -1.27660877, 2.74946595, 0.45624507 ], [ -0.50175916, 3.98530085, 1.35680089 ], [ 2.6294182, 2.01740566, 2.07699167 ], [ 3.40705587, 2.4449568, 2.70774616 ], [ 3.58651782, 0.10596809, 1.83189278 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.30887867, -1.1857065, -0.4561326 ], [ -0.56265563, -0.57734208, -1.86452184 ], [ -1.95127168, -1.57559716, 1.11774839 ], [ -2.94039188, -1.28416009, -1.06241017 ], [ -3.15904193, -2.07282687, 1.59642802 ], [ -1.09146036, -1.49299666, 1.7807393 ], [ -4.25927138, -2.17820802, 0.74621614 ], [ -3.24317075, -2.38469451, 2.63448019 ], [ -4.15073801, -1.78232349, -0.58359281 ], [ -5.20033569, -2.57138566, 1.12246845 ], [ -5.00731936, -1.86325583, -1.24835522 ], [ -2.8508511, -0.9731477, -2.10134499 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1616" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3823/MD_7184034815427607586733823.json

null

{"dihedrals": [183.0, 120.0, 101.0], "hash": "7184034815427607586733823478957302767395102701018667362851728116162799272033342856554007550534154835039315579149378582593426292352654542880732754719027553", "id": "MD_7184034815427607586733823"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1033287196962748799401178

10332871969627487994011788353719045996993696029738801529772517047605779057513417023405789043350143594886849008940443163640453490487354077884804387211678216

2025-04-16T17:28:31

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.15587

[ [ 0.00108251, 0.0014087, 0.00050218 ], [ -1.12347339, -0.14093731, -1.02113283 ], [ -0.00060264, 0.0002649, 0.00139135 ], [ -0.00234485, -0.00116128, -0.00313786 ], [ -0.03733556, 0.02744527, 0.22229508 ], [ 2.01573382, 1.86482336, 1.23223575 ], [ -0.00865797, 0.05640659, -0.10213256 ], [ -0.00232534, 0.00183785, -0.0015669 ], [ 0.11792954, 0.02231728, -0.01542129 ], [ 0.00014596, -0.00307733, -0.00119111 ], [ -0.00295594, 0.00167183, -0.00212337 ], [ -0.00648766, 0.00274051, -0.0028369 ], [ -0.00198191, -0.00089566, 0.00198119 ], [ -1.20918644, -1.39706178, 0.10090108 ], [ 0.47949181, -0.40715904, -0.51397503 ], [ 0.00137879, 0.00010198, -0.00275139 ], [ 0.00054505, 0.00102709, -0.00166194 ], [ -0.00024711, -0.00166198, 0.00183117 ], [ -0.22171434, -0.01834925, 0.09099007 ], [ -0.00017318, 0.00017693, 0.00226864 ], [ 0.00092657, 0.00114389, 0.0016014 ], [ -0.0001999, -0.00438516, 0.00299982 ], [ 0.003058, -0.00197178, 0.00462101 ], [ -0.00085131, 0.0004156, 0.00060782 ], [ -0.00125762, -0.00058179, 0.00201462 ], [ 0.00052874, -0.00216628, 0.00023933 ], [ -0.00102562, -0.00237314, 0.00145067 ] ]

[]

null

3.009843

0.294942

null

CO_3283606785560487477644407

3283606785560487477644407452371657530397506487963061271630600817687082683480964773995299035794309180560175883532275061572610607330057145824067201031467942

2537557778576339125890583908777520737168110590013164677778647875041076912095287381135379827646549665106671027496878880040015506040236762884570204490018076

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.9389065, 0.3796465, 1.66327256 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.08136593, 0.800968, 2.35585991 ], [ 0.32119272, -0.4417538, 2.0193365 ], [ 1.39694374, 2.11848945, 0.05320513 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.04913432, 2.7589278, -1.11080534 ], [ 2.47413391, 2.52522846, 0.71866802 ], [ 0.07803249, 2.66964911, -1.37666911 ], [ 1.45966133, 3.67425612, -1.22244648 ], [ 2.80148521, 1.86451624, 1.8375978 ], [ 3.69691181, 2.22025284, 2.34517954 ], [ 2.39238484, 0.31413518, 3.27441462 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32967325, -1.16228405, -0.43780406 ], [ -0.55210271, -0.58112734, -1.86627874 ], [ -1.9055518, -2.48863551, 0.25971955 ], [ -2.99109162, -0.39632168, -0.22283296 ], [ -3.11000767, -3.00943773, 0.73068344 ], [ -1.00907409, -3.10708892, 0.2640909 ], [ -4.25642104, -2.22178754, 0.72424864 ], [ -3.15053275, -4.02973789, 1.10395014 ], [ -4.19355465, -0.91328944, 0.24668228 ], [ -5.19724347, -2.6238784, 1.09159376 ], [ -5.08728306, -0.29384863, 0.24044226 ], [ -2.93871361, 0.62737546, -0.58234672 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_856" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0070/MD_1266791847665919111240070.json

null

{"dihedrals": [123.0, 120.0, 41.0], "hash": "12667918476659191112400705207550947959960907247653757894378980277752563533624590787032520785340027536255880838397712006333764899051218147634477974101774367", "id": "MD_1266791847665919111240070"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1084969233331888335685566

10849692333318883356855667122350450062020376044563076785272193594306116832174630861612577424088385908395078283451091883210505524196621942303726615387436193

2025-04-16T21:21:56

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.14658

[ [ 0.00126557, 0.00124591, 0.00056063 ], [ -1.08370329, -0.17924394, -1.11123746 ], [ -0.00054979, 0.00076625, 0.00120151 ], [ -0.00272214, -0.00107286, -0.00298488 ], [ -0.0108713, 0.05684606, 0.24381299 ], [ 1.72035035, 1.96427113, 1.36375851 ], [ 0.02791834, 0.02684953, -0.11234563 ], [ -0.00238171, 0.00213233, -0.0020195 ], [ 0.09784283, 0.01206066, 0.01300044 ], [ -0.0003711, -0.00363555, -0.00068865 ], [ -0.00278934, 0.00197928, -0.00207 ], [ -0.00661713, 0.00390912, -0.00312333 ], [ -0.0020346, -0.00061722, 0.00199915 ], [ -1.12033852, -1.56431888, 0.04532314 ], [ 0.56568934, -0.33717945, -0.47322008 ], [ 0.00159339, 0.0002202, -0.00262012 ], [ 0.0008882, 0.00138547, -0.00160366 ], [ -0.00063689, -0.0012538, 0.00238353 ], [ -0.18356537, 0.02136243, 0.02583107 ], [ -0.00040983, 0.00129647, 0.00130612 ], [ 0.00074373, 0.00157068, 0.00063646 ], [ 0.00013172, -0.00320824, 0.00489299 ], [ 0.0025809, -0.000779, 0.00428879 ], [ -0.00102927, 0.00066176, 0.00012629 ], [ -0.00135359, -0.00028222, 0.00157998 ], [ 0.00084646, -0.00194189, 0.0011634 ], [ -0.00047694, -0.00302421, 0.00004831 ] ]

[]

null

2.945811

0.294861

null

CO_3691061191426160369623258

3691061191426160369623258668826719797885057674003093878268861840403469116979443690707751872328086498038931572781887435969171017988665802613261190473892031

8662322596450249080462680544827389772396431696778410140767490834514319724133408806124468409700462579484051077326763673366494199232487082705653698442347484

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.81278844, 0.54153027, 1.76827025 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.97215753, 0.93684064, 2.44799769 ], [ 0.08488568, -0.13503079, 2.20988444 ], [ 1.53961735, 1.92999654, -0.06896532 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.31649636, 2.40318392, -1.33875419 ], [ 2.63441464, 2.3139398, 0.58227576 ], [ 0.35229208, 2.38329926, -1.64142185 ], [ 1.84152309, 3.2324969, -1.57430642 ], [ 2.83534811, 1.81164609, 1.80817278 ], [ 3.74801875, 2.14043731, 2.30324179 ], [ 2.18920124, 0.57476196, 3.44765818 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32950534, -1.15935707, -0.43176186 ], [ -0.55081723, -0.58395999, -1.86610839 ], [ -1.83789404, -2.20404844, 0.72974971 ], [ -3.05422671, -0.65836713, -0.65407449 ], [ -3.03916208, -2.69595465, 1.2393465 ], [ -0.89170975, -2.6244666, 1.06788463 ], [ -4.2483258, -2.16584668, 0.80171772 ], [ -3.02889843, -3.49578956, 1.9756253 ], [ -4.25412037, -1.143821, -0.14715653 ], [ -5.18628304, -2.54863977, 1.19597083 ], [ -5.19743051, -0.72919567, -0.49434922 ], [ -3.05756417, 0.14215631, -1.39116719 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_710" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6289/MD_7545591403710998355276289.json

null

{"dihedrals": [111.0, 120.0, 65.0], "hash": "7545591403710998355276289537350220277367607357358515415870035753287449844639265398522038790297964537386791343856821660014152048307278466718313322362168115", "id": "MD_7545591403710998355276289"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1085647785623606503547110

10856477856236065035471101972470416788602578327864521742896325144252546987646681983986517965278203152253480521085419518816145292318760788830064307510919975

2025-04-16T16:25:26

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.059744

[ [ 0.00086364, 0.00222992, 0.00223122 ], [ -0.72798866, -0.36681457, -0.54871111 ], [ -0.00105657, -0.00082678, 0.00147346 ], [ -0.00217482, 0.00109669, -0.0019428 ], [ -0.12539512, 0.30002618, 0.07192586 ], [ 2.69904937, 1.48563788, 1.25332809 ], [ -0.26220595, -0.02776232, -0.17392125 ], [ -0.00344396, 0.00149405, -0.00066441 ], [ 0.03453445, 0.14658637, -0.03589452 ], [ 0.00012278, -0.00168057, -0.00106565 ], [ -0.00249832, 0.0016694, 0.00035789 ], [ -0.00689364, -0.00036567, -0.00071694 ], [ -0.00119135, -0.00170852, 0.00174541 ], [ -1.87131565, -0.76661485, -0.23258979 ], [ 0.35294334, -0.55927934, -0.25806182 ], [ -0.00210942, 0.00018451, 0.00005032 ], [ 0.00409469, -0.00049677, -0.00230581 ], [ -0.00143832, 0.00057617, 0.00130094 ], [ -0.07534059, -0.21403223, -0.08132317 ], [ -0.00146135, -0.0002179, 0.00075003 ], [ 0.00005305, -0.00042198, 0.00062174 ], [ -0.00308065, 0.00079041, 0.00189475 ], [ -0.00087491, 0.00217654, 0.00193043 ], [ -0.00018919, -0.0018129, -0.00039038 ], [ -0.00168014, -0.00079979, -0.00034811 ], [ -0.00111331, 0.00037307, -0.00027154 ], [ -0.00020941, -0.000007, 0.00059717 ] ]

[]

null

3.326082

0.301832

null

CO_1129763909102886326017740

11297639091028863260177409203824022069721422017584485406361114028770431035719123556041270951580462440372278701560254916264278015382059410458391507745012634

11834799535637353612952080380934902705454724490834860768347507980173652030223703344677741116437159951873734436355308732715775414837874411135622928065049917

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.57042149, 0.17025977, 0.97928357 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.61678037, 0.66516659, 1.76973498 ], [ 1.55150446, -0.89300403, 0.77224958 ], [ 0.7108121, 2.39328961, 0.88934303 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ -0.24033923, 3.28458339, 0.45695478 ], [ 1.69435525, 2.864548, 1.64560313 ], [ -1.12921629, 2.87525682, 0.20388892 ], [ -0.28020592, 4.14047989, 0.99012752 ], [ 2.63650894, 2.0123406, 2.06468866 ], [ 3.43060666, 2.44311931, 2.6721237 ], [ 3.38613721, -0.00305001, 2.14268727 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.31401203, -1.18951758, -0.47662073 ], [ -0.57321214, -0.56887831, -1.86550203 ], [ -2.7059344, -0.46140564, 0.60505359 ], [ -2.15683053, -2.49912449, -0.53385207 ], [ -3.87041023, -1.05497631, 1.08916814 ], [ -2.46891295, 0.56342764, 0.86899821 ], [ -4.1817384, -2.37049444, 0.76289651 ], [ -4.53723315, -0.48129306, 1.7282564 ], [ -3.31734486, -3.09561204, -0.05406852 ], [ -5.09068651, -2.8292635, 1.14354074 ], [ -3.54593194, -4.12599799, -0.31517287 ], [ -1.48504487, -3.07276617, -1.17237848 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1529" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8185/MD_4581712605799318079998185.json

null

{"dihedrals": [175.0, 120.0, 179.0], "hash": "4581712605799318079998185505346372334142401991375952477904605171591712289633181022705449257721623795177928573149963627152282924717410981855865428088168582", "id": "MD_4581712605799318079998185"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1085768461266472239440039

10857684612664722394400395688018665164223529077162405500478124175228563221365582228573577377237231771452983328422097282065937324109655874017776489233674631

2025-04-16T21:43:25

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.154621

[ [ 0.00197517, -0.00061568, 0.00007491 ], [ -1.0244869, -0.34666908, -1.26693151 ], [ 0.00063213, -0.00080077, 0.00090764 ], [ -0.00145899, -0.00306904, -0.00227045 ], [ 0.0409889, 0.17326947, 0.33758358 ], [ 1.68473604, 2.09483936, 1.2726195 ], [ 0.06008414, -0.0990937, -0.13180865 ], [ -0.00119765, 0.00156024, -0.00283996 ], [ 0.0777483, 0.07079618, 0.02670156 ], [ -0.00104971, -0.00368751, 0.00026017 ], [ -0.00205173, 0.00065807, -0.00362037 ], [ -0.00505489, 0.00328668, -0.00543439 ], [ -0.00074547, -0.00362536, 0.00152737 ], [ -1.02969775, -1.47109607, 0.17501413 ], [ 0.43267091, -0.34417644, -0.52934551 ], [ 0.00153306, 0.00047846, -0.00233876 ], [ 0.00207137, 0.00102794, -0.00169149 ], [ 0.00001482, -0.00173706, 0.00164596 ], [ -0.23829408, -0.06214664, 0.11260801 ], [ -0.0002619, -0.00034203, 0.00266137 ], [ 0.00094993, 0.00117009, 0.00130169 ], [ -0.00052275, -0.00397578, 0.0026768 ], [ 0.00321475, -0.00214087, 0.00462488 ], [ -0.00091048, 0.00027546, 0.00069339 ], [ -0.0012282, -0.00022916, 0.00283094 ], [ 0.00090091, -0.00120548, 0.00042436 ], [ -0.00055992, -0.00275126, 0.00212486 ] ]

[]

null

2.974264

0.304083

null

CO_1059236190022977087657707

10592361900229770876577077491005413679244179320002670149403714060173095843844919424689409212618534844908219046310329394368222977692424979545534973312963609

8097549906034569570617386138800632790195495269544882206873384147645236849302927541575940010901809009304100579589727415507818333082618628767979680597422128

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.60473615, 0.96445258, 1.87493047 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.783506, 1.31447735, 2.54660168 ], [ -0.29243642, 0.64349056, 2.39719175 ], [ 1.76008653, 1.46401836, -0.18899334 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.72861863, 1.52568282, -1.56058377 ], [ 2.87782614, 1.79839182, 0.45022561 ], [ 0.8069883, 1.61681277, -1.96553543 ], [ 2.45660059, 2.09045435, -1.97308479 ], [ 2.8733191, 1.71123378, 1.78788819 ], [ 3.80730368, 1.98681614, 2.2756114 ], [ 1.84651001, 1.27734307, 3.62923844 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33022775, -1.16167711, -0.43602889 ], [ -0.55164541, -0.59034665, -1.86666024 ], [ -1.94194744, -2.52732799, 0.127626 ], [ -2.9586365, -0.35789883, -0.10511404 ], [ -3.1502694, -3.04942674, 0.58472394 ], [ -1.06995398, -3.17384416, 0.04143211 ], [ -4.26545055, -2.22464472, 0.69659341 ], [ -3.21894578, -4.10008605, 0.85580707 ], [ -4.1659207, -0.87802311, 0.35116476 ], [ -5.20960114, -2.62849408, 1.0534766 ], [ -5.03503033, -0.22993194, 0.43684897 ], [ -2.87650247, 0.69340174, -0.36299315 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_405" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1087/MD_9251387205324431785451087.json

null

{"dihedrals": [87.0, 120.0, 35.0], "hash": "9251387205324431785451087971231097796626648365376209220282788498736197506362632664330180462441401594188774679546418398971447364897992280340884408997674702", "id": "MD_9251387205324431785451087"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5206730346563134565127811

5206730346563134565127811565901241583364591025943699147567854484546790868964504177706421977523061818075595232261110176830712880120991569054123886569190625

2025-04-16T18:28:24

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.17795

[ [ 0.00038257, 0.00245247, 0.00175499 ], [ -1.13526871, -0.16576262, -0.81412686 ], [ -0.00177758, 0.00054977, 0.00397575 ], [ -0.00337857, -0.00050209, -0.00428518 ], [ -0.02318335, 0.0935914, 0.12146546 ], [ 2.30481991, 1.68803268, 1.26728351 ], [ -0.07737901, 0.01653582, -0.09813575 ], [ -0.00270519, 0.00157168, -0.00154395 ], [ 0.09941203, 0.06802538, -0.04603724 ], [ 0.0010065, -0.00331208, -0.00275864 ], [ -0.00413715, 0.00266823, -0.00131185 ], [ -0.00842572, 0.00246027, -0.00168715 ], [ -0.00447665, 0.00009482, 0.00553183 ], [ -1.49080737, -0.97668128, 0.07380829 ], [ 0.51612722, -0.60841441, -0.57185154 ], [ -0.0003462, -0.00056497, 0.00047735 ], [ 0.00506716, -0.00071572, -0.0015187 ], [ -0.00040214, 0.00074418, 0.00173065 ], [ -0.16666884, -0.1263751, 0.05588848 ], [ -0.00092775, -0.00016341, 0.00184937 ], [ 0.00151938, -0.00079038, 0.00022568 ], [ -0.00248542, 0.00089337, 0.00375808 ], [ 0.00114642, 0.00174356, 0.00317753 ], [ -0.00135122, -0.00006514, -0.00024865 ], [ -0.00262833, 0.00098599, 0.00005727 ], [ -0.0018752, 0.00258895, 0.00080886 ], [ -0.00125681, 0.00040862, 0.00171241 ] ]

[]

null

3.125325

0.296149

null

CO_1217699391245386123883837

12176993912453861238838377963635862168265869058817102195326936114570281139474113471865810972600111501469190816010179816130526903442089137649475978919748880

10387013794991413817953915096806770167421002564511377323345959344407142425615241899313708474782360066415489995960422938919069090222349424931068719360432606

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.16217067, 0.20836279, 1.45089294 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 2.27081295, 0.66759777, 2.17454032 ], [ 0.74781336, -0.78018449, 1.63518465 ], [ 1.13228723, 2.33798668, 0.33105249 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.55242052, 3.17463345, -0.59080965 ], [ 2.17576872, 2.77730995, 1.0265385 ], [ -0.4076997, 2.95944793, -0.82223425 ], [ 0.77232931, 4.15142102, -0.46371971 ], [ 2.73428083, 1.94474216, 1.91531585 ], [ 3.59701606, 2.3388029, 2.45016038 ], [ 2.74845595, 0.04120693, 2.92078943 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.33616987, -1.15818959, -0.45194291 ], [ -0.5657845, -0.58452677, -1.8655791 ], [ -2.36788366, -0.78652794, 1.01297516 ], [ -2.49010365, -2.16485975, -0.9557198 ], [ -3.53235013, -1.38036495, 1.49277734 ], [ -1.87799689, -0.00294816, 1.58496379 ], [ -4.17660459, -2.36867687, 0.75245652 ], [ -3.94151938, -1.06580073, 2.44974245 ], [ -3.65365525, -2.76067907, -0.47697676 ], [ -5.08699718, -2.82704216, 1.13032994 ], [ -4.15512588, -3.52518622, -1.06550538 ], [ -2.08628944, -2.46610996, -1.92127306 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1124" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7838/MD_4866623185443898500557838.json

null

{"dihedrals": [143.0, 120.0, 149.0], "hash": "4866623185443898500557838307711010886300617207564536189715583890310628205641355420212177328323166205647048363327529565945962753077150047182246629355360604", "id": "MD_4866623185443898500557838"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5223768314062502925284022

5223768314062502925284022248652451495931809492589130866107437751990159029223382634368268776422237920671980372130941670404690000486746692923036058529970294

2025-04-16T17:54:59

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.174795

[ [ 0.00112928, 0.0006461, 0.00028368 ], [ -0.99448248, -0.26093111, -1.2012057 ], [ -0.00037167, 0.00065187, 0.00055555 ], [ -0.00221825, -0.0010221, -0.00138738 ], [ 0.00640215, 0.11464326, 0.27923703 ], [ 1.83653118, 1.94753505, 1.1678 ], [ 0.04865402, -0.03805029, -0.10652772 ], [ -0.00168889, 0.00170651, -0.00168578 ], [ 0.08092344, 0.0311783, 0.01955874 ], [ -0.00151835, -0.00220263, 0.00034722 ], [ -0.00269112, 0.00151725, -0.00217726 ], [ -0.00525039, 0.00367407, -0.00310919 ], [ -0.00183024, -0.00096072, 0.00132573 ], [ -1.2302055, -1.01081717, 0.2630495 ], [ 0.35960635, -0.56254551, -0.3917176 ], [ 0.00134017, 0.00018877, -0.00233988 ], [ 0.00186303, 0.00092916, -0.00125643 ], [ -0.0017107, 0.00091833, 0.00084952 ], [ -0.08534516, -0.22976898, -0.0287732 ], [ -0.00126892, -0.00103088, 0.00039253 ], [ -0.00125258, -0.00056479, 0.0005569 ], [ -0.00257127, 0.00173485, 0.00242895 ], [ -0.0004199, 0.00273492, 0.00142578 ], [ -0.00014989, -0.00155699, 0.00061454 ], [ -0.00164175, -0.00062757, 0.00048399 ], [ -0.00084158, 0.00110987, 0.00019867 ], [ -0.00099098, 0.00091043, 0.00107184 ] ]

[]

null

2.92053

0.285129

null

CO_1212538168777780601656446

1212538168777780601656446175183624909265557693471676451287474827310471526825899867600119612833185681574247829098832729611352080865645329904559754190253896

5673168395417883283582155366241154755356219703543190343507348808563652442620462192693300549298046716837803622682016914299858785024659201765520288111206564

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.69887809, 0.73417258, 1.84008288 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.86942658, 1.10537106, 2.51442329 ], [ -0.12020734, 0.21948151, 2.33642633 ], [ 1.66245448, 1.70861435, -0.15089167 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.54633955, 1.98602498, -1.49089678 ], [ 2.77027165, 2.06742331, 0.49274516 ], [ 0.59886956, 2.02716557, -1.84061248 ], [ 2.18037721, 2.69451403, -1.82991837 ], [ 2.85752445, 1.75717997, 1.79357374 ], [ 3.78239877, 2.05874085, 2.28323877 ], [ 2.00280897, 0.89153994, 3.56984373 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32650408, -1.16083799, -0.42506138 ], [ -0.54691356, -0.59540162, -1.86644452 ], [ -2.77176565, -0.41925878, 0.48670806 ], [ -2.09547108, -2.53355664, -0.42690891 ], [ -3.93927845, -1.0104191, 0.96770531 ], [ -2.58119221, 0.63564994, 0.65295223 ], [ -4.1874331, -2.36226756, 0.75398094 ], [ -4.65977275, -0.40580228, 1.51341954 ], [ -3.25822565, -3.12694419, 0.05176064 ], [ -5.09845706, -2.81874651, 1.13267269 ], [ -3.43833301, -4.18546568, -0.11984001 ], [ -1.37106661, -3.13704434, -0.97351618 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_580" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8580/MD_4372120118724146912798580.json

null

{"dihedrals": [99.0, 120.0, 185.0], "hash": "4372120118724146912798580302934997386038776999370011409569618658950435924882497675749632874014033655882250812547620641798827274251205584305080750089252313", "id": "MD_4372120118724146912798580"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_5226547601733725085405686

5226547601733725085405686031330959146803514528737102797606912945140037052695557017312187360890987164518029516453883828468994301740296340645090699451652464

2025-04-16T17:39:46

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.176578

[ [ 0.00089056, 0.0012181, 0.00056713 ], [ -0.98922047, -0.24338556, -1.18026649 ], [ -0.00076071, 0.00135579, 0.00094251 ], [ -0.00279141, -0.00026158, -0.00135001 ], [ -0.00018272, 0.09943938, 0.26175708 ], [ 1.8724617, 1.90841559, 1.15794768 ], [ 0.04071542, -0.01408221, -0.0985175 ], [ -0.00194608, 0.00185602, -0.00162161 ], [ 0.08487942, 0.02309306, 0.01450569 ], [ -0.00119557, -0.00304775, 0.00000876 ], [ -0.0030008, 0.00209743, -0.00188034 ], [ -0.00587192, 0.00420738, -0.00283578 ], [ -0.00254126, 0.00032128, 0.00181508 ], [ -1.24258327, -0.99255606, 0.27880418 ], [ 0.34495581, -0.55686968, -0.39302082 ], [ 0.00145896, 0.0000106, -0.00223946 ], [ 0.00203351, 0.00095528, -0.001378 ], [ -0.00171905, 0.00076927, 0.00126082 ], [ -0.08841974, -0.23545914, -0.04352203 ], [ -0.00089487, -0.00129029, 0.00064956 ], [ -0.00094946, -0.00071973, 0.00083325 ], [ -0.00227163, 0.00165488, 0.00301065 ], [ 0.00012955, 0.00249495, 0.00244673 ], [ -0.00012364, -0.00167624, 0.00036779 ], [ -0.00143213, -0.00067626, 0.00061631 ], [ -0.00075739, 0.00121819, 0.00003697 ], [ -0.00086281, 0.00091727, 0.00106187 ] ]

[]

null

2.91359

0.282813

null

CO_3290319852553565951756574

3290319852553565951756574499973109662347375286056078131384031619755462090364903454638113415533893317086786317136202424253576407132355231319355918653763329

5919737891316817403295966339370752224932493687587635772019343298231545311727413504046838246414550283411957827517034609741349899637643918031085065917484209

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 0.73716818, 0.66111268, 1.81829172 ], [ 0.60794713, 1.04082927, 0.50467949 ], [ 1.90510485, 1.03867897, 2.49357347 ], [ -0.05030245, 0.08471398, 2.29816783 ], [ 1.62406482, 1.78549069, -0.12831373 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 1.4745529, 2.13082334, -1.44908797 ], [ 2.72849399, 2.15140183, 0.51715678 ], [ 0.52044842, 2.15272557, -1.78210137 ], [ 2.07388293, 2.88235467, -1.75714329 ], [ 2.85276552, 1.7707829, 1.79602803 ], [ 3.77457321, 2.08002272, 2.28668563 ], [ 2.06708539, 0.76832239, 3.5318846 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32709088, -1.15963778, -0.42422496 ], [ -0.54730934, -0.59634159, -1.8662766 ], [ -2.70980313, -0.45502531, 0.59558327 ], [ -2.15683053, -2.49912449, -0.53385207 ], [ -3.87594083, -1.04754222, 1.07872771 ], [ -2.47645837, 0.57569095, 0.84062286 ], [ -4.18440842, -2.36539621, 0.75890216 ], [ -4.54818559, -0.46994019, 1.70873513 ], [ -3.31780687, -3.09406463, -0.05325057 ], [ -5.09449716, -2.82296804, 1.13850076 ], [ -3.5465986, -4.12536449, -0.31098449 ], [ -1.48301946, -3.07411979, -1.16882954 ] ]

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_629" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0300/MD_9330969701159787741170300.json

null

{"dihedrals": [103.0, 120.0, 179.0], "hash": "9330969701159787741170300985855580317268263580859751235523522974188693328309974509285292169715192190428594344437933572892767134840895262770451372168174222", "id": "MD_9330969701159787741170300"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}