an><span class="n">mol_info</span><span class="p">[</span><span class="n">i</span><span class="p">,</span><span class="mi">2</span><span class="p">],</span><span class="n">X</span><span class="p">,</span><span class="n">mol_info</span><span class="p">[</span><span class="n">i</span><span class="p">,</span><span class="mi">1</span><span class="p">],</span><span class="n">coor</span><span class="p">[</span><span class="n">i</span><span class="p">,</span><span class="mi">0</span><span class="p">],</span><span 