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Chlorination of Benzene

Author: Dennis Svatunek
Date:
03.03.2024
Version:
1.0
License:
CC BY-NC
Description:
Chlorination of Benzene
View Code 
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    var xyz = `18\n1\nC 1.369 0.452 -1.242\nC 1.806 -0.840 -0.980\nC 1.947 -1.274 0.335\nC 1.658 -0.409 1.386\nC 1.220 0.883 1.123\nC 1.074 1.312 -0.190\nH 1.251 0.787 -2.262\nH 2.034 -1.510 -1.796\nH 1.771 -0.744 2.408\nH 0.988 1.552 1.939\nH 0.725 2.314 -0.395\nH 2.295 -2.276 0.539\nCl -0.956 -1.716 0.268\nCl -2.993 -1.842 0.169\nAl -3.506 0.649 -0.293\nCl -2.655 1.453 1.424\nCl -2.462 0.845 -2.078\nCl -5.565 0.365 -0.357\n18\n2\nC 1.436 0.458 -1.249\nC 1.829 -0.845 -0.969\nC 1.919 -1.276 0.351\nC 1.622 -0.398 1.390\nC 1.228 0.903 1.109\nC 1.134 1.330 -0.211\nH 1.361 0.791 -2.274\nH 2.064 -1.524 -1.776\nH 1.693 -0.732 2.416\nH 0.990 1.583 1.915\nH 0.822 2.342 -0.429\nH 2.234 -2.286 0.570\nCl -0.960 -1.713 0.187\nCl -2.996 -1.865 0.119\nAl -3.550 0.628 -0.260\nCl -2.643 1.403 1.441\nCl -2.575 0.873 -2.078\nCl -5.608 0.327 -0.252\n18\n3\nC 1.505 0.462 -1.254\nC 1.855 -0.849 -0.957\nC 1.894 -1.277 0.366\nC 1.587 -0.388 1.392\nC 1.235 0.922 1.095\nC 1.193 1.346 -0.229\nH 1.472 0.793 -2.282\nH 2.098 -1.537 -1.754\nH 1.617 -0.719 2.421\nH 0.987 1.610 1.890\nH 0.915 2.365 -0.460\nH 2.178 -2.293 0.599\nCl -0.966 -1.707 0.112\nCl -3.001 -1.884 0.066\nAl -3.596 0.610 -0.230\nCl -2.625 1.358 1.448\nCl -2.700 0.904 -2.081\nCl -5.648 0.285 -0.141\n18\n4\nC 1.573 0.464 -1.256\nC 1.882 -0.854 -0.945\nC 1.871 -1.277 0.381\nC 1.552 -0.376 1.394\nC 1.241 0.939 1.081\nC 1.252 1.359 -0.244\nH 1.582 0.792 -2.286\nH 2.134 -1.551 -1.732\nH 1.541 -0.705 2.424\nH 0.985 1.636 1.867\nH 1.007 2.384 -0.487\nH 2.124 -2.298 0.626\nCl -0.972 -1.700 0.035\nCl -3.006 -1.900 0.008\nAl -3.642 0.593 -0.201\nCl -2.604 1.317 1.446\nCl -2.835 0.937 -2.085\nCl -5.684 0.241 -0.025\n18\n5\nC 1.641 0.464 -1.256\nC 1.909 -0.860 -0.930\nC 1.848 -1.276 0.395\nC 1.518 -0.365 1.395\nC 1.246 0.956 1.068\nC 1.309 1.370 -0.258\nH 1.690 0.788 -2.286\nH 2.170 -1.565 -1.707\nH 1.466 -0.688 2.425\nH 0.981 1.662 1.843\nH 1.097 2.400 -0.512\nH 2.070 -2.302 0.652\nCl -0.978 -1.692 -0.044\nCl -3.010 -1.912 -0.055\nAl -3.687 0.576 -0.174\nCl -2.577 1.279 1.436\nCl -2.980 0.972 -2.088\nCl -5.713 0.192 0.096\n18\n6\nC 1.707 0.463 -1.253\nC 1.935 -0.866 -0.915\nC 1.825 -1.275 0.410\nC 1.483 -0.352 1.396\nC 1.251 0.972 1.056\nC 1.365 1.380 -0.270\nH 1.797 0.781 -2.282\nH 2.205 -1.580 -1.680\nH 1.391 -0.670 2.424\nH 0.977 1.687 1.819\nH 1.185 2.413 -0.533\nH 2.017 -2.304 0.677\nCl -0.983 -1.683 -0.126\nCl -3.014 -1.921 -0.125\nAl -3.730 0.561 -0.148\nCl -2.546 1.245 1.416\nCl -3.134 1.009 -2.088\nCl -5.733 0.139 0.222\n18\n7\nC 1.773 0.459 -1.248\nC 1.961 -0.873 -0.897\nC 1.803 -1.273 0.425\nC 1.449 -0.339 1.396\nC 1.255 0.988 1.043\nC 1.420 1.388 -0.279\nH 1.902 0.771 -2.275\nH 2.240 -1.596 -1.651\nH 1.317 -0.651 2.422\nH 0.973 1.712 1.795\nH 1.271 2.424 -0.552\nH 1.965 -2.304 0.702\nCl -0.988 -1.672 -0.212\nCl -3.016 -1.926 -0.201\nAl -3.772 0.547 -0.123\nCl -2.510 1.217 1.385\nCl -3.300 1.047 -2.084\nCl -5.742 0.080 0.353\n18\n8\nC 1.837 0.453 -1.240\nC 1.987 -0.881 -0.878\nC 1.780 -1.270 0.440\nC 1.414 -0.325 1.396\nC 1.259 1.004 1.032\nC 1.474 1.394 -0.287\nH 2.005 0.758 -2.263\nH 2.275 -1.613 -1.619\nH 1.243 -0.629 2.419\nH 0.968 1.737 1.771\nH 1.356 2.431 -0.568\nH 1.912 -2.304 0.727\nCl -0.990 -1.660 -0.300\nCl -3.016 -1.926 -0.287\nAl -3.813 0.534 -0.099\nCl -2.470 1.195 1.340\nCl -3.479 1.087 -2.074\nCl -5.738 0.014 0.490\n18\n9\nC 1.900 0.446 -1.228\nC 2.011 -0.890 -0.856\nC 1.755 -1.268 0.456\nC 1.378 -0.311 1.395\nC 1.262 1.019 1.021\nC 1.527 1.398 -0.292\nH 2.108 0.741 -2.248\nH 2.308 -1.631 -1.585\nH 1.168 -0.607 2.413\nH 0.963 1.762 1.748\nH 1.440 2.436 -0.580\nH 1.857 -2.303 0.752\nCl -0.989 -1.646 -0.389\nCl -3.014 -1.919 -0.385\nAl -3.853 0.522 -0.078\nCl -2.427 1.183 1.278\nCl -3.678 1.127 -2.057\nCl -5.718 -0.060 0.634\n18\n10\nC 1.965 0.435 -1.213\nC 2.036 -0.900 -0.831\nC 1.729 -1.266 0.473\nC 1.341 -0.296 1.395\nC 1.265 1.033 1.011\nC 1.582 1.400 -0.294\nH 2.212 0.721 -2.227\nH 2.341 -1.651 -1.547\nH 1.090 -0.583 2.406\nH 0.958 1.786 1.724\nH 1.527 2.439 -0.590\nH 1.799 -2.301 0.777\nCl -0.984 -1.629 -0.475\nCl -3.009 -1.903 -0.505\nAl -3.893 0.511 -0.057\nCl -2.379 1.184 1.192\nCl -3.906 1.167 -2.029\nCl -5.673 -0.147 0.791\n18\n11\nC 2.033 0.421 -1.194\nC 2.061 -0.913 -0.803\nC 1.699 -1.265 0.492\nC 1.298 -0.282 1.393\nC 1.268 1.047 1.001\nC 1.639 1.399 -0.293\nH 2.323 0.696 -2.199\nH 2.375 -1.675 -1.503\nH 1.004 -0.557 2.397\nH 0.952 1.810 1.699\nH 1.619 2.438 -0.595\nH 1.735 -2.299 0.803\nCl -0.975 -1.610 -0.554\nCl -2.999 -1.869 -0.662\nAl -3.934 0.502 -0.039\nCl -2.330 1.208 1.069\nCl -4.180 1.201 -1.980\nCl -5.590 -0.252 0.967\n18\n12\nC 2.107 0.403 -1.167\nC 2.085 -0.930 -0.769\nC 1.660 -1.265 0.511\nC 1.247 -0.268 1.390\nC 1.267 1.060 0.991\nC 1.701 1.395 -0.287\nH 2.445 0.665 -2.160\nH 2.408 -1.703 -1.453\nH 0.903 -0.530 2.381\nH 0.942 1.834 1.672\nH 1.720 2.432 -0.595\nH 1.659 -2.298 0.828\nCl -0.964 -1.588 -0.619\nCl -2.981 -1.802 -0.871\nAl -3.971 0.491 -0.021\nCl -2.282 1.268 0.895\nCl -4.508 1.214 -1.893\nCl -5.437 -0.379 1.167\n18\n13\nC 2.189 0.379 -1.130\nC 2.106 -0.950 -0.730\nC 1.605 -1.267 0.528\nC 1.176 -0.252 1.381\nC 1.259 1.072 0.980\nC 1.769 1.388 -0.275\nH 2.585 0.626 -2.105\nH 2.439 -1.735 -1.393\nH 0.773 -0.498 2.354\nH 0.924 1.860 1.641\nH 1.836 2.422 -0.585\nH 1.558 -2.297 0.849\nCl -0.968 -1.560 -0.675\nCl -2.957 -1.682 -1.131\nAl -3.993 0.474 -0.003\nCl -2.247 1.374 0.659\nCl -4.882 1.177 -1.745\nCl -5.173 -0.531 1.380\n18\n14\nC 2.273 0.353 -1.080\nC 2.107 -0.970 -0.690\nC 1.513 -1.265 0.533\nC 1.071 -0.232 1.358\nC 1.237 1.088 0.965\nC 1.843 1.380 -0.252\nH 2.741 0.582 -2.028\nH 2.444 -1.770 -1.334\nH 0.592 -0.459 2.300\nH 0.893 1.889 1.605\nH 1.978 2.410 -0.552\nH 1.408 -2.292 0.852\nCl -0.995 -1.521 -0.729\nCl -2.936 -1.529 -1.376\nAl -3.960 0.439 0.008\nCl -2.231 1.524 0.372\nCl -5.227 1.066 -1.515\nCl -4.748 -0.693 1.562\n18\n15\nC 2.324 0.324 -1.044\nC 2.021 -0.984 -0.716\nC 1.298 -1.261 0.469\nC 0.885 -0.193 1.300\nC 1.189 1.102 0.959\nC 1.905 1.368 -0.214\nH 2.898 0.547 -1.939\nH 2.339 -1.796 -1.359\nH 0.311 -0.403 2.203\nH 0.878 1.934 1.596\nH 2.131 2.386 -0.482\nH 1.234 -2.277 0.827\nCl -0.858 -1.402 -0.612\nCl -2.844 -1.433 -1.468\nAl -3.804 0.269 -0.088\nCl -2.233 1.630 0.140\nCl -5.401 0.956 -1.241\nCl -4.273 -0.767 1.668\n18\n16\nC 2.337 0.323 -1.051\nC 2.015 -0.977 -0.735\nC 1.237 -1.264 0.444\nC 0.863 -0.178 1.290\nC 1.183 1.111 0.969\nC 1.911 1.368 -0.202\nH 2.909 0.552 -1.931\nH 2.332 -1.794 -1.370\nH 0.278 -0.394 2.202\nH 0.875 1.944 1.600\nH 2.147 2.391 -0.471\nH 1.250 -2.270 0.837\nCl -0.776 -1.427 -0.570\nCl -2.910 -1.449 -1.477\nAl -3.783 0.222 -0.123\nCl -2.202 1.607 0.117\nCl -5.406 0.996 -1.205\nCl -4.259 -0.762 1.675\n18\n17\nC 2.342 0.325 -1.054\nC 2.010 -0.971 -0.740\nC 1.182 -1.272 0.410\nC 0.844 -0.170 1.297\nC 1.182 1.121 0.973\nC 1.908 1.365 -0.198\nH 2.923 0.554 -1.930\nH 2.333 -1.797 -1.382\nH 0.262 -0.387 2.201\nH 0.878 1.949 1.608\nH 2.156 2.398 -0.466\nH 1.268 -2.261 0.848\nCl -0.693 -1.453 -0.526\nCl -2.962 -1.449 -1.487\nAl -3.779 0.193 -0.153\nCl -2.188 1.586 0.102\nCl -5.416 1.027 -1.180\nCl -4.251 -0.757 1.677\n18\n18\nC 2.344 0.319 -1.056\nC 2.014 -0.966 -0.758\nC 1.128 -1.281 0.383\nC 0.833 -0.160 1.304\nC 1.181 1.127 0.984\nC 1.906 1.367 -0.202\nH 2.938 0.556 -1.932\nH 2.337 -1.798 -1.390\nH 0.254 -0.381 2.205\nH 0.887 1.954 1.620\nH 2.157 2.400 -0.464\nH 1.295 -2.251 0.862\nCl -0.607 -1.485 -0.476\nCl -3.019 -1.441 -1.503\nAl -3.783 0.164 -0.186\nCl -2.181 1.566 0.093\nCl -5.433 1.061 -1.158\nCl -4.252 -0.753 1.674\n18\n19\nC 2.358 0.321 -1.053\nC 2.016 -0.962 -0.766\nC 1.106 -1.286 0.374\nC 0.815 -0.149 1.299\nC 1.181 1.132 0.992\nC 1.911 1.369 -0.195\nH 2.952 0.563 -1.927\nH 2.333 -1.793 -1.402\nH 0.221 -0.370 2.195\nH 0.885 1.963 1.623\nH 2.159 2.405 -0.461\nH 1.349 -2.225 0.886\nCl -0.563 -1.558 -0.452\nCl -3.108 -1.449 -1.540\nAl -3.784 0.143 -0.207\nCl -2.154 1.531 0.078\nCl -5.434 1.109 -1.123\nCl -4.243 -0.744 1.678\n18\n20\nC 2.366 0.325 -1.049\nC 2.014 -0.954 -0.772\nC 1.097 -1.285 0.368\nC 0.791 -0.140 1.288\nC 1.175 1.139 0.993\nC 1.916 1.374 -0.188\nH 2.967 0.570 -1.917\nH 2.330 -1.785 -1.410\nH 0.179 -0.359 2.173\nH 0.877 1.970 1.623\nH 2.169 2.410 -0.450\nH 1.392 -2.196 0.906\nCl -0.542 -1.638 -0.436\nCl -3.178 -1.463 -1.565\nAl -3.783 0.130 -0.217\nCl -2.115 1.483 0.053\nCl -5.425 1.159 -1.081\nCl -4.229 -0.740 1.682\n18\n21\nC 2.376 0.328 -1.041\nC 2.009 -0.948 -0.775\nC 1.081 -1.282 0.359\nC 0.755 -0.128 1.269\nC 1.163 1.147 0.989\nC 1.925 1.378 -0.179\nH 2.991 0.573 -1.900\nH 2.325 -1.778 -1.413\nH 0.120 -0.343 2.140\nH 0.862 1.979 1.617\nH 2.193 2.414 -0.433\nH 1.416 -2.165 0.924\nCl -0.529 -1.713 -0.431\nCl -3.238 -1.474 -1.589\nAl -3.775 0.117 -0.222\nCl -2.071 1.439 0.016\nCl -5.416 1.200 -1.022\nCl -4.186 -0.744 1.691\n18\n22\nC 2.390 0.327 -1.029\nC 2.004 -0.944 -0.774\nC 1.059 -1.275 0.351\nC 0.715 -0.114 1.246\nC 1.150 1.156 0.982\nC 1.938 1.381 -0.168\nH 3.021 0.568 -1.877\nH 2.321 -1.776 -1.410\nH 0.055 -0.323 2.101\nH 0.845 1.991 1.605\nH 2.225 2.413 -0.414\nH 1.416 -2.137 0.938\nCl -0.525 -1.766 -0.437\nCl -3.284 -1.474 -1.617\nAl -3.761 0.106 -0.223\nCl -2.039 1.414 -0.031\nCl -5.420 1.216 -0.946\nCl -4.108 -0.761 1.702\n18\n23\nC 2.407 0.321 -1.013\nC 2.000 -0.944 -0.769\nC 1.035 -1.268 0.342\nC 0.676 -0.099 1.224\nC 1.137 1.165 0.973\nC 1.953 1.380 -0.159\nH 3.056 0.556 -1.849\nH 2.319 -1.780 -1.399\nH -0.009 -0.299 2.062\nH 0.828 2.003 1.590\nH 2.260 2.409 -0.396\nH 1.397 -2.114 0.950\nCl -0.528 -1.794 -0.453\nCl -3.318 -1.465 -1.648\nAl -3.746 0.096 -0.222\nCl -2.022 1.410 -0.084\nCl -5.437 1.210 -0.860\nCl -4.008 -0.787 1.710\n18\n24\nC 2.426 0.313 -0.995\nC 1.998 -0.947 -0.761\nC 1.009 -1.260 0.333\nC 0.637 -0.083 1.201\nC 1.123 1.175 0.962\nC 1.969 1.378 -0.149\nH 3.096 0.540 -1.817\nH 2.319 -1.786 -1.384\nH -0.073 -0.274 2.021\nH 0.811 2.017 1.572\nH 2.296 2.402 -0.378\nH 1.368 -2.095 0.959\nCl -0.535 -1.808 -0.477\nCl -3.348 -1.451 -1.680\nAl -3.729 0.087 -0.220\nCl -2.013 1.417 -0.137\nCl -5.458 1.192 -0.766\nCl -3.894 -0.817 1.715\n18\n25\nC 2.447 0.303 -0.975\nC 1.996 -0.950 -0.751\nC 0.981 -1.251 0.323\nC 0.595 -0.065 1.174\nC 1.108 1.185 0.949\nC 1.985 1.375 -0.138\nH 3.139 0.521 -1.780\nH 2.321 -1.794 -1.366\nH -0.140 -0.246 1.974\nH 0.791 2.031 1.550\nH 2.334 2.394 -0.359\nH 1.331 -2.076 0.968\nCl -0.542 -1.817 -0.508\nCl -3.378 -1.436 -1.709\nAl -3.711 0.078 -0.216\nCl -2.009 1.428 -0.192\nCl -5.478 1.167 -0.662\nCl -3.771 -0.848 1.717\n18\n26\nC 2.471 0.292 -0.951\nC 1.996 -0.954 -0.740\nC 0.951 -1.240 0.309\nC 0.551 -0.046 1.143\nC 1.092 1.196 0.934\nC 2.003 1.372 -0.126\nH 3.187 0.500 -1.738\nH 2.325 -1.802 -1.345\nH -0.212 -0.216 1.920\nH 0.770 2.048 1.525\nH 2.375 2.384 -0.336\nH 1.289 -2.056 0.974\nCl -0.549 -1.824 -0.545\nCl -3.412 -1.422 -1.734\nAl -3.692 0.068 -0.209\nCl -2.008 1.440 -0.246\nCl -5.494 1.136 -0.551\nCl -3.642 -0.877 1.718\n18\n27\nC 2.499 0.280 -0.923\nC 1.998 -0.957 -0.727\nC 0.919 -1.228 0.291\nC 0.502 -0.025 1.104\nC 1.074 1.209 0.914\nC 2.023 1.368 -0.112\nH 3.243 0.476 -1.687\nH 2.333 -1.812 -1.322\nH -0.291 -0.182 1.854\nH 0.745 2.066 1.494\nH 2.420 2.373 -0.308\nH 1.239 -2.033 0.979\nCl -0.553 -1.829 -0.593\nCl -3.452 -1.410 -1.753\nAl -3.674 0.056 -0.198\nCl -2.010 1.450 -0.302\nCl -5.506 1.102 -0.429\nCl -3.508 -0.904 1.717\n18\n28\nC 2.535 0.265 -0.887\nC 2.004 -0.962 -0.711\nC 0.881 -1.213 0.265\nC 0.445 0.002 1.052\nC 1.052 1.225 0.888\nC 2.048 1.363 -0.094\nH 3.313 0.446 -1.618\nH 2.345 -1.824 -1.291\nH -0.383 -0.140 1.768\nH 0.716 2.088 1.453\nH 2.476 2.359 -0.272\nH 1.176 -2.005 0.980\nCl -0.554 -1.831 -0.660\nCl -3.504 -1.400 -1.764\nAl -3.656 0.040 -0.181\nCl -2.019 1.459 -0.360\nCl -5.514 1.060 -0.282\nCl -3.360 -0.933 1.715\n18\n29\nC 2.592 0.240 -0.829\nC 2.018 -0.969 -0.687\nC 0.833 -1.187 0.222\nC 0.374 0.045 0.971\nC 1.027 1.251 0.842\nC 2.087 1.356 -0.070\nH 3.421 0.398 -1.509\nH 2.370 -1.842 -1.242\nH -0.496 -0.077 1.641\nH 0.680 2.124 1.384\nH 2.557 2.337 -0.218\nH 1.076 -1.968 0.970\nCl -0.550 -1.814 -0.769\nCl -3.584 -1.393 -1.764\nAl -3.644 0.014 -0.150\nCl -2.049 1.466 -0.424\nCl -5.522 0.996 -0.078\nCl -3.187 -0.976 1.709\n18\n30\nC 2.692 0.192 -0.724\nC 2.047 -0.986 -0.637\nC 0.766 -1.137 0.147\nC 0.293 0.123 0.839\nC 1.006 1.302 0.755\nC 2.161 1.343 -0.035\nH 3.597 0.301 -1.309\nH 2.411 -1.880 -1.148\nH -0.627 0.038 1.443\nH 0.646 2.196 1.254\nH 2.696 2.296 -0.136\nH 0.895 -1.914 0.927\nCl -0.533 -1.727 -0.971\nCl -3.719 -1.390 -1.747\nAl -3.658 -0.039 -0.092\nCl -2.148 1.477 -0.486\nCl -5.543 0.872 0.238\nCl -2.980 -1.067 1.683\n18\n31\nC 2.769 0.144 -0.630\nC 2.066 -1.002 -0.589\nC 0.718 -1.087 0.085\nC 0.253 0.198 0.734\nC 1.010 1.351 0.679\nC 2.230 1.329 -0.007\nH 3.728 0.204 -1.131\nH 2.431 -1.918 -1.061\nH -0.702 0.151 1.286\nH 0.649 2.265 1.137\nH 2.815 2.256 -0.070\nH 0.734 -1.869 0.870\nCl -0.509 -1.612 -1.145\nCl -3.834 -1.398 -1.725\nAl -3.687 -0.091 -0.044\nCl -2.274 1.493 -0.517\nCl -5.562 0.740 0.490\nCl -2.836 -1.153 1.639\n18\n32\nC 2.841 0.096 -0.557\nC 2.093 -1.025 -0.539\nC 0.698 -1.039 0.033\nC 0.260 0.264 0.664\nC 1.054 1.389 0.628\nC 2.311 1.312 0.008\nH 3.831 0.109 -0.999\nH 2.454 -1.962 -0.973\nH -0.719 0.260 1.170\nH 0.703 2.322 1.058\nH 2.929 2.219 -0.043\nH 0.585 -1.847 0.781\nCl -0.461 -1.422 -1.323\nCl -3.907 -1.432 -1.685\nAl -3.764 -0.138 0.008\nCl -2.447 1.509 -0.502\nCl -5.660 0.578 0.630\nCl -2.802 -1.191 1.640\n18\n33\nC 2.841 0.096 -0.557\nC 2.093 -1.025 -0.539\nC 0.698 -1.039 0.033\nC 0.260 0.264 0.664\nC 1.054 1.389 0.628\nC 2.311 1.312 0.008\nH 3.831 0.109 -0.999\nH 2.454 -1.962 -0.973\nH -0.719 0.260 1.170\nH 0.703 2.322 1.058\nH 2.929 2.219 -0.043\nH 0.585 -1.847 0.781\nCl -0.461 -1.422 -1.323\nCl -3.907 -1.432 -1.685\nAl -3.764 -0.138 0.008\nCl -2.447 1.509 -0.502\nCl -5.660 0.578 0.630\nCl -2.802 -1.191 1.640\n18\n34\nC 2.859 0.086 -0.512\nC 2.109 -1.034 -0.511\nC 0.689 -1.049 0.008\nC 0.245 0.270 0.605\nC 1.027 1.407 0.549\nC 2.309 1.320 -0.006\nH 3.873 0.089 -0.893\nH 2.491 -1.976 -0.913\nH -0.725 0.271 1.125\nH 0.663 2.348 0.949\nH 2.936 2.223 -0.036\nH 0.528 -1.859 0.748\nCl -0.429 -1.456 -1.374\nCl -3.898 -1.345 -1.695\nAl -3.761 -0.132 0.052\nCl -2.487 1.553 -0.447\nCl -5.646 0.558 0.735\nCl -2.784 -1.273 1.615\n18\n35\nC 2.877 0.076 -0.466\nC 2.124 -1.044 -0.482\nC 0.683 -1.060 -0.018\nC 0.233 0.277 0.541\nC 1.004 1.423 0.469\nC 2.311 1.326 -0.019\nH 3.911 0.071 -0.789\nH 2.526 -1.990 -0.852\nH -0.726 0.282 1.077\nH 0.628 2.372 0.842\nH 2.944 2.227 -0.025\nH 0.477 -1.870 0.715\nCl -0.396 -1.492 -1.428\nCl -3.887 -1.262 -1.701\nAl -3.761 -0.126 0.096\nCl -2.538 1.603 -0.382\nCl -5.637 0.534 0.833\nCl -2.771 -1.346 1.593\n18\n36\nC 2.893 0.066 -0.421\nC 2.140 -1.054 -0.454\nC 0.679 -1.073 -0.045\nC 0.222 0.282 0.471\nC 0.985 1.436 0.387\nC 2.314 1.331 -0.030\nH 3.943 0.055 -0.687\nH 2.560 -2.002 -0.792\nH -0.729 0.295 1.015\nH 0.598 2.392 0.734\nH 2.951 2.231 -0.012\nH 0.431 -1.880 0.683\nCl -0.361 -1.533 -1.480\nCl -3.874 -1.182 -1.703\nAl -3.764 -0.119 0.139\nCl -2.598 1.660 -0.299\nCl -5.632 0.506 0.921\nCl -2.760 -1.410 1.570\n18\n37\nC 2.908 0.058 -0.376\nC 2.156 -1.064 -0.426\nC 0.678 -1.086 -0.071\nC 0.215 0.286 0.396\nC 0.972 1.446 0.309\nC 2.320 1.335 -0.037\nH 3.971 0.043 -0.589\nH 2.593 -2.014 -0.732\nH -0.738 0.308 0.934\nH 0.574 2.408 0.630\nH 2.959 2.234 0.004\nH 0.391 -1.887 0.655\nCl -0.323 -1.580 -1.527\nCl -3.860 -1.105 -1.702\nAl -3.769 -0.112 0.181\nCl -2.664 1.719 -0.198\nCl -5.632 0.477 1.000\nCl -2.751 -1.465 1.549\n18\n38\nC 2.923 0.051 -0.334\nC 2.171 -1.073 -0.399\nC 0.679 -1.100 -0.096\nC 0.210 0.289 0.317\nC 0.964 1.453 0.237\nC 2.328 1.337 -0.041\nH 3.995 0.034 -0.499\nH 2.623 -2.024 -0.676\nH -0.755 0.322 0.829\nH 0.555 2.420 0.530\nH 2.966 2.237 0.021\nH 0.355 -1.893 0.632\nCl -0.284 -1.631 -1.567\nCl -3.846 -1.033 -1.696\nAl -3.775 -0.103 0.221\nCl -2.730 1.777 -0.080\nCl -5.637 0.447 1.068\nCl -2.743 -1.509 1.530\n18\n39\nC 2.936 0.046 -0.294\nC 2.187 -1.081 -0.372\nC 0.684 -1.114 -0.117\nC 0.208 0.291 0.237\nC 0.963 1.457 0.176\nC 2.338 1.339 -0.039\nH 4.015 0.029 -0.418\nH 2.651 -2.034 -0.622\nH -0.781 0.335 0.694\nH 0.541 2.429 0.439\nH 2.973 2.240 0.038\nH 0.322 -1.896 0.614\nCl -0.245 -1.683 -1.600\nCl -3.834 -0.966 -1.688\nAl -3.784 -0.094 0.260\nCl -2.793 1.829 0.051\nCl -5.646 0.418 1.127\nCl -2.737 -1.545 1.513\n18\n40\nC 2.950 0.043 -0.258\nC 2.203 -1.088 -0.347\nC 0.690 -1.126 -0.132\nC 0.209 0.292 0.156\nC 0.966 1.459 0.129\nC 2.349 1.340 -0.031\nH 4.032 0.026 -0.349\nH 2.677 -2.042 -0.574\nH -0.814 0.350 0.525\nH 0.530 2.436 0.358\nH 2.980 2.245 0.054\nH 0.290 -1.896 0.603\nCl -0.205 -1.736 -1.624\nCl -3.826 -0.907 -1.676\nAl -3.793 -0.084 0.297\nCl -2.847 1.872 0.192\nCl -5.659 0.391 1.177\nCl -2.730 -1.573 1.499\n18\n41\nC 2.961 0.042 -0.225\nC 2.216 -1.094 -0.322\nC 0.694 -1.137 -0.141\nC 0.210 0.295 0.081\nC 0.971 1.460 0.101\nC 2.359 1.341 -0.017\nH 4.046 0.025 -0.291\nH 2.698 -2.049 -0.531\nH -0.849 0.368 0.316\nH 0.524 2.440 0.291\nH 2.986 2.249 0.066\nH 0.255 -1.896 0.600\nCl -0.167 -1.786 -1.639\nCl -3.825 -0.857 -1.661\nAl -3.801 -0.075 0.333\nCl -2.884 1.899 0.337\nCl -5.673 0.368 1.216\nCl -2.721 -1.594 1.487\n18\n42\nC 2.968 0.042 -0.195\nC 2.224 -1.096 -0.296\nC 0.693 -1.143 -0.141\nC 0.210 0.301 0.012\nC 0.975 1.461 0.092\nC 2.365 1.342 0.004\nH 4.054 0.025 -0.243\nH 2.710 -2.052 -0.492\nH -0.872 0.395 0.055\nH 0.520 2.446 0.232\nH 2.988 2.253 0.075\nH 0.209 -1.896 0.603\nCl -0.128 -1.832 -1.644\nCl -3.832 -0.816 -1.644\nAl -3.803 -0.069 0.368\nCl -2.893 1.905 0.489\nCl -5.681 0.349 1.248\nCl -2.707 -1.614 1.476\n18\n43\nC 2.967 0.044 -0.164\nC 2.221 -1.093 -0.269\nC 0.681 -1.141 -0.141\nC 0.204 0.313 -0.054\nC 0.973 1.465 0.092\nC 2.362 1.344 0.028\nH 4.053 0.025 -0.198\nH 2.707 -2.051 -0.455\nH -0.863 0.435 -0.221\nH 0.517 2.454 0.176\nH 2.984 2.256 0.082\nH 0.146 -1.899 0.613\nCl -0.094 -1.879 -1.643\nCl -3.840 -0.781 -1.626\nAl -3.791 -0.069 0.400\nCl -2.860 1.882 0.639\nCl -5.677 0.335 1.272\nCl -2.689 -1.640 1.467\n18\n44\nC 2.957 0.047 -0.128\nC 2.208 -1.084 -0.243\nC 0.665 -1.125 -0.157\nC 0.195 0.331 -0.132\nC 0.966 1.475 0.074\nC 2.352 1.348 0.049\nH 4.043 0.025 -0.143\nH 2.693 -2.045 -0.413\nH -0.832 0.476 -0.460\nH 0.515 2.468 0.112\nH 2.974 2.258 0.096\nH 0.064 -1.905 0.625\nCl -0.069 -1.929 -1.640\nCl -3.842 -0.746 -1.608\nAl -3.769 -0.072 0.431\nCl -2.790 1.832 0.785\nCl -5.658 0.326 1.294\nCl -2.670 -1.679 1.457\n18\n45\nC 2.943 0.054 -0.085\nC 2.191 -1.073 -0.216\nC 0.658 -1.089 -0.196\nC 0.188 0.351 -0.221\nC 0.956 1.488 0.035\nC 2.338 1.354 0.064\nH 4.028 0.024 -0.075\nH 2.674 -2.038 -0.365\nH -0.795 0.509 -0.661\nH 0.513 2.484 0.034\nH 2.961 2.260 0.118\nH -0.043 -1.922 0.640\nCl -0.049 -1.981 -1.633\nCl -3.840 -0.705 -1.590\nAl -3.742 -0.074 0.459\nCl -2.704 1.765 0.928\nCl -5.631 0.321 1.322\nCl -2.648 -1.728 1.443\n18\n46\nC 2.928 0.065 -0.039\nC 2.173 -1.060 -0.194\nC 0.667 -1.037 -0.255\nC 0.188 0.367 -0.310\nC 0.949 1.501 -0.016\nC 2.325 1.361 0.073\nH 4.010 0.025 -0.000\nH 2.653 -2.030 -0.317\nH -0.760 0.530 -0.817\nH 0.512 2.497 -0.050\nH 2.946 2.263 0.142\nH -0.172 -1.954 0.657\nCl -0.036 -2.026 -1.616\nCl -3.835 -0.662 -1.572\nAl -3.715 -0.068 0.482\nCl -2.616 1.693 1.054\nCl -5.600 0.318 1.353\nCl -2.616 -1.784 1.425\n18\n47\nC 2.912 0.081 0.004\nC 2.155 -1.049 -0.176\nC 0.703 -0.964 -0.340\nC 0.192 0.377 -0.389\nC 0.946 1.511 -0.067\nC 2.314 1.369 0.079\nH 3.992 0.028 0.070\nH 2.634 -2.021 -0.275\nH -0.732 0.541 -0.933\nH 0.511 2.507 -0.127\nH 2.932 2.266 0.164\nH -0.330 -2.013 0.690\nCl -0.027 -2.061 -1.588\nCl -3.829 -0.623 -1.553\nAl -3.694 -0.050 0.496\nCl -2.541 1.627 1.154\nCl -5.569 0.314 1.385\nCl -2.568 -1.840 1.404\n18\n48\nC 2.893 0.098 0.048\nC 2.137 -1.038 -0.160\nC 0.741 -0.904 -0.424\nC 0.198 0.388 -0.467\nC 0.944 1.521 -0.122\nC 2.302 1.378 0.084\nH 3.969 0.032 0.145\nH 2.616 -2.012 -0.231\nH -0.708 0.546 -1.035\nH 0.510 2.515 -0.207\nH 2.913 2.271 0.187\nH -0.493 -2.076 0.716\nCl -0.018 -2.088 -1.555\nCl -3.822 -0.578 -1.532\nAl -3.671 -0.025 0.511\nCl -2.464 1.560 1.245\nCl -5.535 0.310 1.422\nCl -2.511 -1.898 1.376\n18\n49\nC 2.871 0.113 0.093\nC 2.121 -1.026 -0.141\nC 0.762 -0.871 -0.490\nC 0.204 0.400 -0.550\nC 0.939 1.531 -0.185\nC 2.284 1.388 0.088\nH 3.942 0.039 0.230\nH 2.596 -2.002 -0.180\nH -0.686 0.548 -1.142\nH 0.509 2.523 -0.297\nH 2.890 2.279 0.213\nH -0.634 -2.124 0.727\nCl -0.005 -2.110 -1.536\nCl -3.813 -0.525 -1.508\nAl -3.642 -0.002 0.533\nCl -2.378 1.489 1.334\nCl -5.495 0.307 1.466\nCl -2.464 -1.955 1.344\n18\n50\nC 2.844 0.127 0.140\nC 2.103 -1.015 -0.119\nC 0.774 -0.854 -0.544\nC 0.212 0.410 -0.638\nC 0.933 1.541 -0.255\nC 2.262 1.399 0.091\nH 3.907 0.050 0.326\nH 2.575 -1.993 -0.123\nH -0.664 0.545 -1.251\nH 0.508 2.530 -0.395\nH 2.861 2.289 0.240\nH -0.754 -2.162 0.726\nCl 0.012 -2.131 -1.530\nCl -3.802 -0.461 -1.479\nAl -3.607 0.019 0.564\nCl -2.283 1.415 1.421\nCl -5.450 0.302 1.517\nCl -2.431 -2.010 1.307\n18\n51\nC 2.813 0.141 0.189\nC 2.084 -1.004 -0.096\nC 0.781 -0.845 -0.589\nC 0.223 0.416 -0.725\nC 0.927 1.549 -0.327\nC 2.237 1.411 0.093\nH 3.864 0.063 0.428\nH 2.551 -1.982 -0.062\nH -0.642 0.538 -1.358\nH 0.508 2.535 -0.494\nH 2.827 2.302 0.268\nH -0.856 -2.195 0.713\nCl 0.031 -2.152 -1.533\nCl -3.787 -0.390 -1.447\nAl -3.567 0.039 0.601\nCl -2.183 1.341 1.498\nCl -5.400 0.295 1.574\nCl -2.412 -2.060 1.269\n18\n52\nC 2.779 0.155 0.236\nC 2.063 -0.993 -0.072\nC 0.788 -0.840 -0.630\nC 0.235 0.418 -0.809\nC 0.923 1.554 -0.398\nC 2.210 1.423 0.094\nH 3.816 0.078 0.529\nH 2.526 -1.972 -0.001\nH -0.619 0.527 -1.459\nH 0.509 2.537 -0.592\nH 2.788 2.315 0.293\nH -0.945 -2.225 0.691\nCl 0.052 -2.174 -1.541\nCl -3.768 -0.313 -1.411\nAl -3.524 0.058 0.641\nCl -2.083 1.272 1.565\nCl -5.349 0.285 1.634\nCl -2.400 -2.105 1.229\n18\n53\nC 2.741 0.170 0.281\nC 2.041 -0.982 -0.049\nC 0.795 -0.838 -0.666\nC 0.249 0.417 -0.890\nC 0.921 1.558 -0.467\nC 2.181 1.434 0.093\nH 3.762 0.096 0.630\nH 2.499 -1.960 0.060\nH -0.595 0.513 -1.554\nH 0.511 2.537 -0.686\nH 2.746 2.329 0.317\nH -1.023 -2.254 0.662\nCl 0.075 -2.196 -1.550\nCl -3.745 -0.233 -1.373\nAl -3.479 0.076 0.684\nCl -1.984 1.206 1.623\nCl -5.295 0.272 1.696\nCl -2.399 -2.146 1.190\n18\n54\nC 2.702 0.186 0.324\nC 2.019 -0.972 -0.026\nC 0.802 -0.838 -0.700\nC 0.264 0.413 -0.966\nC 0.920 1.559 -0.534\nC 2.151 1.445 0.091\nH 3.702 0.116 0.728\nH 2.470 -1.947 0.121\nH -0.570 0.497 -1.644\nH 0.514 2.534 -0.776\nH 2.702 2.343 0.337\nH -1.092 -2.280 0.624\nCl 0.099 -2.218 -1.559\nCl -3.716 -0.148 -1.332\nAl -3.432 0.092 0.729\nCl -1.887 1.144 1.673\nCl -5.240 0.256 1.758\nCl -2.406 -2.181 1.152\n18\n55\nC 2.660 0.201 0.364\nC 1.996 -0.961 -0.004\nC 0.810 -0.840 -0.731\nC 0.281 0.407 -1.037\nC 0.919 1.559 -0.597\nC 2.120 1.456 0.087\nH 3.638 0.137 0.822\nH 2.439 -1.934 0.179\nH -0.544 0.479 -1.729\nH 0.519 2.530 -0.861\nH 2.655 2.357 0.354\nH -1.150 -2.306 0.580\nCl 0.123 -2.240 -1.567\nCl -3.681 -0.062 -1.289\nAl -3.384 0.107 0.775\nCl -1.794 1.086 1.718\nCl -5.185 0.238 1.819\nCl -2.423 -2.212 1.117\n18\n56\nC 2.618 0.218 0.402\nC 1.973 -0.951 0.017\nC 0.818 -0.842 -0.760\nC 0.299 0.399 -1.104\nC 0.919 1.557 -0.655\nC 2.090 1.467 0.083\nH 3.571 0.160 0.910\nH 2.406 -1.921 0.236\nH -0.515 0.459 -1.810\nH 0.523 2.523 -0.941\nH 2.608 2.372 0.368\nH -1.203 -2.329 0.530\nCl 0.147 -2.263 -1.572\nCl -3.639 0.025 -1.245\nAl -3.335 0.119 0.820\nCl -1.704 1.029 1.759\nCl -5.129 0.218 1.879\nCl -2.446 -2.240 1.085\n18\n57\nC 2.575 0.234 0.436\nC 1.949 -0.941 0.036\nC 0.827 -0.846 -0.786\nC 0.317 0.390 -1.166\nC 0.920 1.554 -0.711\nC 2.059 1.477 0.078\nH 3.500 0.183 0.994\nH 2.371 -1.907 0.290\nH -0.485 0.438 -1.887\nH 0.529 2.516 -1.018\nH 2.561 2.386 0.379\nH -1.252 -2.349 0.476\nCl 0.170 -2.285 -1.574\nCl -3.591 0.112 -1.200\nAl -3.286 0.129 0.866\nCl -1.619 0.974 1.798\nCl -5.073 0.197 1.936\nCl -2.473 -2.263 1.055\n18\n58\nC 2.532 0.250 0.468\nC 1.926 -0.930 0.055\nC 0.836 -0.849 -0.810\nC 0.336 0.380 -1.225\nC 0.922 1.550 -0.763\nC 2.029 1.486 0.072\nH 3.427 0.208 1.072\nH 2.335 -1.892 0.341\nH -0.454 0.416 -1.960\nH 0.537 2.508 -1.091\nH 2.513 2.401 0.388\nH -1.299 -2.367 0.417\nCl 0.191 -2.308 -1.573\nCl -3.537 0.198 -1.154\nAl -3.237 0.137 0.910\nCl -1.538 0.919 1.836\nCl -5.017 0.175 1.992\nCl -2.501 -2.284 1.026\n18\n59\nC 2.488 0.267 0.498\nC 1.903 -0.920 0.072\nC 0.845 -0.853 -0.832\nC 0.356 0.369 -1.279\nC 0.924 1.546 -0.813\nC 1.999 1.496 0.065\nH 3.353 0.233 1.146\nH 2.298 -1.877 0.390\nH -0.421 0.394 -2.030\nH 0.545 2.498 -1.161\nH 2.465 2.415 0.394\nH -1.347 -2.381 0.356\nCl 0.210 -2.329 -1.569\nCl -3.478 0.282 -1.107\nAl -3.188 0.142 0.953\nCl -1.461 0.864 1.874\nCl -4.961 0.153 2.045\nCl -2.529 -2.302 0.998\n18\n60\nC 2.443 0.284 0.525\nC 1.879 -0.909 0.089\nC 0.854 -0.857 -0.852\nC 0.376 0.357 -1.332\nC 0.927 1.541 -0.860\nC 1.968 1.505 0.059\nH 3.275 0.259 1.215\nH 2.260 -1.861 0.437\nH -0.386 0.372 -2.097\nH 0.556 2.488 -1.230\nH 2.416 2.429 0.399\nH -1.395 -2.391 0.293\nCl 0.227 -2.349 -1.562\nCl -3.414 0.365 -1.060\nAl -3.139 0.145 0.995\nCl -1.388 0.808 1.913\nCl -4.905 0.130 2.098\nCl -2.556 -2.317 0.971\n18\n61\nC 2.398 0.301 0.551\nC 1.856 -0.898 0.105\nC 0.863 -0.861 -0.870\nC 0.397 0.345 -1.381\nC 0.932 1.536 -0.906\nC 1.938 1.515 0.052\nH 3.197 0.286 1.279\nH 2.221 -1.845 0.482\nH -0.351 0.349 -2.161\nH 0.569 2.477 -1.297\nH 2.367 2.444 0.401\nH -1.444 -2.397 0.227\nCl 0.241 -2.369 -1.552\nCl -3.346 0.444 -1.012\nAl -3.090 0.146 1.035\nCl -1.319 0.752 1.953\nCl -4.848 0.108 2.149\nCl -2.582 -2.331 0.945\n18\n62\nC 2.353 0.318 0.575\nC 1.832 -0.887 0.120\nC 0.872 -0.865 -0.886\nC 0.420 0.333 -1.428\nC 0.937 1.530 -0.950\nC 1.907 1.524 0.044\nH 3.117 0.313 1.340\nH 2.181 -1.828 0.525\nH -0.313 0.327 -2.223\nH 0.585 2.465 -1.363\nH 2.318 2.458 0.403\nH -1.494 -2.400 0.160\nCl 0.253 -2.386 -1.540\nCl -3.275 0.520 -0.963\nAl -3.041 0.145 1.073\nCl -1.256 0.694 1.995\nCl -4.791 0.085 2.199\nCl -2.605 -2.344 0.919\n18\n63\nC 2.307 0.335 0.597\nC 1.808 -0.876 0.135\nC 0.881 -0.869 -0.901\nC 0.443 0.320 -1.473\nC 0.944 1.523 -0.993\nC 1.877 1.532 0.037\nH 3.035 0.341 1.396\nH 2.141 -1.811 0.565\nH -0.272 0.304 -2.284\nH 0.603 2.453 -1.429\nH 2.267 2.472 0.403\nH -1.544 -2.398 0.093\nCl 0.262 -2.402 -1.527\nCl -3.203 0.593 -0.914\nAl -2.993 0.142 1.110\nCl -1.197 0.637 2.040\nCl -4.733 0.062 2.248\nCl -2.626 -2.356 0.893\n18\n64\nC 2.259 0.352 0.619\nC 1.783 -0.865 0.150\nC 0.889 -0.874 -0.915\nC 0.469 0.306 -1.517\nC 0.952 1.517 -1.035\nC 1.845 1.541 0.029\nH 2.952 0.369 1.449\nH 2.099 -1.794 0.604\nH -0.227 0.280 -2.345\nH 0.624 2.439 -1.494\nH 2.215 2.486 0.403\nH -1.595 -2.388 0.027\nCl 0.269 -2.417 -1.514\nCl -3.130 0.663 -0.863\nAl -2.944 0.139 1.146\nCl -1.142 0.577 2.089\nCl -4.676 0.039 2.297\nCl -2.644 -2.369 0.868\n`;
    viewer.addModelsAsFrames(xyz, "xyz");
	let set = {
    interval: 50,
    animation: 'forward',
	}
    viewer.setStyle({}, {
    stick: {radius: 0.15, colorscheme: "Jmol"},
    sphere: {scale: 0.25, colorscheme: "Jmol"}
});

    viewer.zoomTo();
    viewer.zoom(1.0);
	viewer.center({serial: 2});
    viewer.setBackgroundColor('#f9f9f9');
    viewer.rotate(-180, {vx: 1, vy: 0, vz: 0});
	viewer.rotate(180, {vx: 0, vy: 1, vz: 0});
    viewer.setViewStyle({style: 'outline', color: 'black', width: 0.02});
    viewer.render();
	$("#D0418").css("position", "relative");
	

	$('#D0418_slider').attr('max', viewer.getModel().getNumFrames() -1);

    function updateFrameAndGraph(sliderValue) {
        viewer.setFrame(sliderValue);
		cached_view = viewer.getView();
		viewer.zoomTo();
		viewer.setView(cached_view);
		viewer.center({serial: 2});
        viewer.render();
    }

function updateBondOrder(d,e,n){var r=d-1,o=e-1,O=viewer.getModel().atoms,a=O[r],b=O[o],t=a.bonds.indexOf(o);-1!==t&&(a.bondOrder[t]=n);var _=b.bonds.indexOf(r);-1!==_&&(b.bondOrder[_]=n)}

function addBondBetweenAtoms(d,n){var s=d-1,e=n-1,o=viewer.getModel().atoms,r=o[s],u=o[e];r.bonds.includes(e)||r.bonds.push(e),u.bonds.includes(s)||u.bonds.push(s),r.bondOrder.push(1),u.bondOrder.push(1),viewer.render()}
let totalFrames = viewer.getModel().getNumFrames(); 


for (let i = 0; i < totalFrames; i++) {
  viewer.setFrame(i); // Set the current frame

if (i === 6 || i === 7 || i === 8) {
    // addBondBetweenAtoms(3, 14);
} else if (i > 26) {
    // updateBondOrder(1, 3, 2);

  }
}

// updateFrameAndGraph("0");

$('#D0418_slider').on('input', function() {

    var sliderIndex = parseInt(this.value);
	console.log(sliderIndex);
    if (sliderIndex >= 0 && sliderIndex < totalFrames ) {
        updateFrameAndGraph(sliderIndex); // Pass index to the function
    } else {
        console.error("Slider value out of bounds");
    }
});
  
  });
  

})();
</script>

Copyright © 2024 Dennis Svatunek.