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reaction coordinate (3+2) cycloaddition BCN+azide

Author: Tristan Konrad, Dennis Svatunek
Date:
08.01.2024
Version:
1.0
License:
CC BY-NC
Description:
Click reaction between BCN and methyl azide
View Code 
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-1.474 -0.558\nC -1.774 -0.840 0.447\nC -1.062 -1.490 -0.721\nH -2.026 0.963 1.643\nH 0.772 -2.036 0.330\nH -1.562 -1.333 1.390\nH -1.316 -0.972 -1.648\nH -1.409 -2.523 -0.820\nC -0.291 2.285 -0.143\nH -0.054 3.068 -0.865\nH -0.193 2.720 0.854\nC -1.715 1.739 -0.365\nH -2.440 2.551 -0.262\nH -1.787 1.368 -1.391\nC -3.178 -0.331 0.305\nH -3.569 -0.299 -0.706\nH -3.910 -0.563 1.067\nH 0.964 -1.930 -1.417\nN 3.425 -0.171 -0.404\nN 3.045 2.063 0.136\nN 3.293 0.984 -0.048\nC 3.706 -1.170 0.636\nH 4.780 -1.238 0.812\nH 3.195 -0.936 1.570\nH 3.353 -2.125 0.258\n28\n22\nC 0.569 1.114 -0.287\nC 0.796 -0.058 -0.414\nC -2.070 0.636 0.610\nC 0.474 -1.471 -0.555\nC -1.772 -0.839 0.448\nC -1.059 -1.485 -0.721\nH -2.026 0.965 1.644\nH 0.772 -2.036 0.332\nH -1.561 -1.334 1.391\nH -1.310 -0.962 -1.646\nH -1.408 -2.516 -0.825\nC -0.287 2.284 -0.141\nH -0.050 3.067 -0.863\nH -0.192 2.720 0.856\nC -1.710 1.736 -0.366\nH -2.436 2.549 -0.269\nH -1.778 1.363 -1.390\nC -3.177 -0.330 0.305\nH -3.567 -0.298 -0.705\nH -3.908 -0.561 1.067\nH 0.967 -1.928 -1.415\nN 3.395 -0.174 -0.395\nN 3.019 2.063 0.129\nN 3.277 0.984 -0.044\nC 3.703 -1.175 0.633\nH 4.781 -1.239 0.785\nH 3.211 -0.948 1.579\nH 3.346 -2.129 0.257\n28\n23\nC 0.577 1.116 -0.282\nC 0.804 -0.057 -0.410\nC -2.068 0.637 0.612\nC 0.477 -1.469 -0.553\nC -1.771 -0.838 0.450\nC -1.056 -1.479 -0.720\nH -2.026 0.968 1.645\nH 0.773 -2.035 0.334\nH -1.561 -1.335 1.392\nH -1.305 -0.952 -1.644\nH -1.406 -2.509 -0.831\nC -0.283 2.283 -0.139\nH -0.046 3.066 -0.861\nH -0.190 2.720 0.858\nC -1.705 1.733 -0.367\nH -2.431 2.547 -0.275\nH -1.770 1.356 -1.390\nC -3.175 -0.329 0.306\nH -3.566 -0.297 -0.705\nH -3.907 -0.560 1.068\nH 0.969 -1.926 -1.412\nN 3.365 -0.176 -0.387\nN 2.992 2.062 0.122\nN 3.263 0.985 -0.040\nC 3.700 -1.179 0.630\nH 4.780 -1.239 0.759\nH 3.226 -0.960 1.586\nH 3.340 -2.133 0.256\n28\n24\nC 0.587 1.118 -0.278\nC 0.814 -0.056 -0.406\nC -2.067 0.638 0.614\nC 0.479 -1.465 -0.550\nC -1.770 -0.837 0.452\nC -1.053 -1.472 -0.720\nH -2.026 0.970 1.646\nH 0.772 -2.034 0.336\nH -1.561 -1.336 1.393\nH -1.301 -0.941 -1.642\nH -1.403 -2.502 -0.836\nC -0.279 2.280 -0.138\nH -0.042 3.064 -0.859\nH -0.189 2.719 0.859\nC -1.700 1.730 -0.367\nH -2.425 2.544 -0.281\nH -1.762 1.350 -1.389\nC -3.175 -0.328 0.306\nH -3.565 -0.296 -0.704\nH -3.906 -0.559 1.068\nH 0.971 -1.924 -1.410\nN 3.335 -0.179 -0.379\nN 2.965 2.061 0.115\nN 3.252 0.985 -0.036\nC 3.696 -1.183 0.626\nH 4.779 -1.238 0.734\nH 3.239 -0.972 1.592\nH 3.334 -2.137 0.253\n28\n25\nC 0.600 1.120 -0.274\nC 0.827 -0.054 -0.402\nC -2.067 0.638 0.616\nC 0.481 -1.462 -0.548\nC -1.769 -0.836 0.453\nC -1.050 -1.466 -0.719\nH -2.027 0.972 1.648\nH 0.772 -2.033 0.337\nH -1.561 -1.337 1.393\nH -1.297 -0.932 -1.639\nH -1.400 -2.495 -0.840\nC -0.275 2.277 -0.136\nH -0.040 3.062 -0.857\nH -0.188 2.717 0.860\nC -1.695 1.727 -0.368\nH -2.419 2.542 -0.286\nH -1.755 1.344 -1.389\nC -3.174 -0.327 0.307\nH -3.565 -0.295 -0.704\nH -3.906 -0.559 1.069\nH 0.972 -1.922 -1.408\nN 3.306 -0.181 -0.370\nN 2.938 2.058 0.108\nN 3.245 0.987 -0.033\nC 3.692 -1.186 0.622\nH 4.777 -1.236 0.711\nH 3.250 -0.983 1.597\nH 3.329 -2.140 0.250\n28\n26\nC 0.613 1.123 -0.270\nC 0.841 -0.053 -0.399\nC -2.066 0.638 0.617\nC 0.483 -1.458 -0.546\nC -1.769 -0.835 0.455\nC -1.048 -1.460 -0.719\nH -2.028 0.974 1.649\nH 0.771 -2.032 0.338\nH -1.562 -1.338 1.394\nH -1.294 -0.924 -1.637\nH -1.396 -2.490 -0.843\nC -0.271 2.274 -0.135\nH -0.037 3.060 -0.855\nH -0.187 2.716 0.861\nC -1.690 1.723 -0.368\nH -2.414 2.540 -0.289\nH -1.750 1.338 -1.388\nC -3.174 -0.327 0.308\nH -3.565 -0.295 -0.703\nH -3.905 -0.558 1.070\nH 0.972 -1.920 -1.406\nN 3.278 -0.183 -0.362\nN 2.911 2.055 0.102\nN 3.242 0.988 -0.029\nC 3.687 -1.189 0.618\nH 4.774 -1.233 0.690\nH 3.260 -0.993 1.602\nH 3.324 -2.143 0.247\n28\n27\nC 0.629 1.126 -0.267\nC 0.857 -0.051 -0.395\nC -2.066 0.638 0.619\nC 0.485 -1.454 -0.545\nC -1.769 -0.834 0.457\nC -1.045 -1.455 -0.718\nH -2.030 0.975 1.650\nH 0.770 -2.031 0.339\nH -1.562 -1.339 1.395\nH -1.292 -0.916 -1.635\nH -1.393 -2.484 -0.846\nC -0.267 2.270 -0.135\nH -0.036 3.058 -0.854\nH -0.187 2.714 0.861\nC -1.686 1.720 -0.368\nH -2.408 2.539 -0.293\nH -1.746 1.333 -1.388\nC -3.174 -0.327 0.309\nH -3.565 -0.294 -0.702\nH -3.905 -0.558 1.071\nH 0.972 -1.919 -1.404\nN 3.251 -0.184 -0.354\nN 2.883 2.051 0.095\nN 3.243 0.990 -0.026\nC 3.683 -1.191 0.614\nH 4.770 -1.229 0.669\nH 3.268 -1.002 1.605\nH 3.320 -2.146 0.244\n28\n28\nC 0.645 1.131 -0.263\nC 0.874 -0.050 -0.392\nC -2.066 0.638 0.620\nC 0.486 -1.450 -0.543\nC -1.769 -0.834 0.458\nC -1.044 -1.451 -0.717\nH -2.031 0.977 1.651\nH 0.769 -2.030 0.340\nH -1.563 -1.340 1.396\nH -1.291 -0.911 -1.634\nH -1.389 -2.480 -0.848\nC -0.264 2.266 -0.134\nH -0.034 3.055 -0.852\nH -0.186 2.712 0.862\nC -1.683 1.717 -0.368\nH -2.402 2.538 -0.295\nH -1.743 1.329 -1.387\nC -3.174 -0.326 0.309\nH -3.565 -0.294 -0.701\nH -3.905 -0.558 1.072\nH 0.972 -1.917 -1.402\nN 3.224 -0.186 -0.347\nN 2.856 2.045 0.089\nN 3.246 0.993 -0.023\nC 3.678 -1.193 0.610\nH 4.766 -1.223 0.651\nH 3.276 -1.009 1.607\nH 3.317 -2.148 0.242\n28\n29\nC 0.662 1.135 -0.259\nC 0.891 -0.049 -0.389\nC -2.066 0.638 0.621\nC 0.487 -1.447 -0.542\nC -1.769 -0.834 0.460\nC -1.042 -1.446 -0.716\nH -2.031 0.978 1.652\nH 0.768 -2.029 0.340\nH -1.563 -1.341 1.397\nH -1.290 -0.905 -1.632\nH -1.386 -2.476 -0.849\nC -0.261 2.263 -0.134\nH -0.033 3.053 -0.851\nH -0.186 2.709 0.862\nC -1.679 1.714 -0.368\nH -2.397 2.536 -0.297\nH -1.740 1.324 -1.387\nC -3.175 -0.326 0.310\nH -3.565 -0.294 -0.701\nH -3.905 -0.557 1.073\nH 0.971 -1.916 -1.400\nN 3.199 -0.187 -0.341\nN 2.829 2.039 0.084\nN 3.252 0.995 -0.020\nC 3.673 -1.194 0.607\nH 4.762 -1.217 0.634\nH 3.282 -1.016 1.609\nH 3.314 -2.151 0.239\n28\n30\nC 0.680 1.140 -0.256\nC 0.909 -0.048 -0.386\nC -2.067 0.638 0.623\nC 0.488 -1.444 -0.541\nC -1.769 -0.833 0.461\nC -1.041 -1.442 -0.715\nH -2.032 0.979 1.653\nH 0.767 -2.028 0.341\nH -1.564 -1.342 1.397\nH -1.289 -0.901 -1.631\nH -1.383 -2.472 -0.851\nC -0.258 2.259 -0.133\nH -0.032 3.050 -0.850\nH -0.185 2.707 0.862\nC -1.676 1.711 -0.368\nH -2.392 2.536 -0.298\nH -1.739 1.321 -1.386\nC -3.175 -0.326 0.311\nH -3.565 -0.294 -0.700\nH -3.905 -0.557 1.074\nH 0.970 -1.915 -1.399\nN 3.174 -0.188 -0.335\nN 2.803 2.033 0.078\nN 3.259 0.998 -0.018\nC 3.668 -1.195 0.603\nH 4.757 -1.210 0.617\nH 3.287 -1.022 1.611\nH 3.311 -2.153 0.237\n28\n31\nC 0.698 1.145 -0.252\nC 0.928 -0.049 -0.383\nC -2.067 0.638 0.624\nC 0.488 -1.441 -0.539\nC -1.770 -0.833 0.462\nC -1.039 -1.439 -0.715\nH -2.033 0.979 1.653\nH 0.766 -2.027 0.342\nH -1.564 -1.342 1.398\nH -1.289 -0.897 -1.630\nH -1.379 -2.469 -0.851\nC -0.256 2.255 -0.133\nH -0.031 3.047 -0.850\nH -0.184 2.704 0.861\nC -1.674 1.709 -0.368\nH -2.387 2.535 -0.300\nH -1.737 1.318 -1.386\nC -3.175 -0.326 0.311\nH -3.566 -0.294 -0.699\nH -3.905 -0.557 1.074\nH 0.969 -1.914 -1.398\nN 3.149 -0.189 -0.329\nN 2.777 2.025 0.073\nN 3.266 1.001 -0.015\nC 3.662 -1.195 0.600\nH 4.752 -1.203 0.602\nH 3.292 -1.028 1.612\nH 3.309 -2.156 0.236\n28\n32\nC 0.717 1.151 -0.249\nC 0.948 -0.049 -0.380\nC -2.067 0.638 0.625\nC 0.489 -1.438 -0.538\nC -1.770 -0.833 0.463\nC -1.038 -1.436 -0.714\nH -2.034 0.980 1.654\nH 0.764 -2.026 0.342\nH -1.564 -1.343 1.399\nH -1.289 -0.894 -1.629\nH -1.376 -2.467 -0.852\nC -0.254 2.251 -0.133\nH -0.030 3.044 -0.849\nH -0.184 2.702 0.861\nC -1.672 1.706 -0.368\nH -2.383 2.535 -0.300\nH -1.736 1.315 -1.386\nC -3.175 -0.326 0.312\nH -3.566 -0.294 -0.699\nH -3.905 -0.557 1.075\nH 0.969 -1.912 -1.397\nN 3.125 -0.189 -0.324\nN 2.751 2.018 0.069\nN 3.275 1.005 -0.013\nC 3.657 -1.196 0.597\nH 4.746 -1.194 0.587\nH 3.296 -1.033 1.613\nH 3.308 -2.158 0.235\n28\n33\nC 0.735 1.157 -0.246\nC 0.967 -0.050 -0.377\nC -2.067 0.638 0.626\nC 0.489 -1.435 -0.537\nC -1.770 -0.833 0.464\nC -1.038 -1.433 -0.714\nH -2.034 0.981 1.655\nH 0.763 -2.025 0.342\nH -1.565 -1.344 1.399\nH -1.289 -0.891 -1.628\nH -1.373 -2.464 -0.853\nC -0.251 2.247 -0.133\nH -0.029 3.041 -0.849\nH -0.183 2.699 0.861\nC -1.669 1.704 -0.368\nH -2.378 2.534 -0.301\nH -1.736 1.312 -1.386\nC -3.175 -0.326 0.312\nH -3.566 -0.294 -0.698\nH -3.905 -0.557 1.076\nH 0.968 -1.911 -1.395\nN 3.100 -0.190 -0.320\nN 2.725 2.010 0.064\nN 3.283 1.008 -0.010\nC 3.651 -1.196 0.593\nH 4.740 -1.186 0.572\nH 3.300 -1.037 1.614\nH 3.306 -2.161 0.234\n28\n34\nC 0.754 1.163 -0.242\nC 0.987 -0.051 -0.374\nC -2.067 0.638 0.627\nC 0.490 -1.432 -0.536\nC -1.770 -0.833 0.465\nC -1.037 -1.430 -0.713\nH -2.035 0.981 1.655\nH 0.762 -2.024 0.343\nH -1.565 -1.345 1.400\nH -1.289 -0.888 -1.627\nH -1.370 -2.462 -0.853\nC -0.249 2.244 -0.133\nH -0.028 3.038 -0.848\nH -0.182 2.696 0.861\nC -1.667 1.702 -0.368\nH -2.374 2.534 -0.301\nH -1.735 1.310 -1.385\nC -3.176 -0.326 0.313\nH -3.566 -0.294 -0.698\nH -3.905 -0.557 1.077\nH 0.967 -1.909 -1.395\nN 3.076 -0.190 -0.315\nN 2.700 2.002 0.059\nN 3.292 1.011 -0.008\nC 3.645 -1.196 0.590\nH 4.734 -1.177 0.558\nH 3.304 -1.042 1.615\nH 3.305 -2.164 0.233\n28\n35\nC 0.774 1.170 -0.239\nC 1.009 -0.052 -0.371\nC -2.068 0.638 0.628\nC 0.490 -1.430 -0.535\nC -1.771 -0.833 0.466\nC -1.036 -1.427 -0.713\nH -2.035 0.982 1.656\nH 0.761 -2.023 0.343\nH -1.566 -1.345 1.400\nH -1.290 -0.886 -1.627\nH -1.366 -2.460 -0.853\nC -0.247 2.240 -0.132\nH -0.026 3.035 -0.848\nH -0.181 2.693 0.861\nC -1.665 1.700 -0.368\nH -2.369 2.534 -0.301\nH -1.735 1.308 -1.385\nC -3.176 -0.326 0.314\nH -3.566 -0.294 -0.697\nH -3.905 -0.557 1.077\nH 0.966 -1.908 -1.394\nN 3.052 -0.191 -0.311\nN 2.675 1.995 0.055\nN 3.299 1.014 -0.007\nC 3.639 -1.196 0.587\nH 4.727 -1.166 0.545\nH 3.307 -1.046 1.616\nH 3.304 -2.167 0.233\n28\n36\nC 0.793 1.177 -0.235\nC 1.032 -0.055 -0.368\nC -2.068 0.637 0.628\nC 0.490 -1.427 -0.535\nC -1.771 -0.833 0.467\nC -1.035 -1.424 -0.712\nH -2.036 0.982 1.657\nH 0.760 -2.022 0.344\nH -1.566 -1.346 1.401\nH -1.290 -0.884 -1.626\nH -1.363 -2.458 -0.854\nC -0.245 2.236 -0.132\nH -0.025 3.032 -0.847\nH -0.180 2.690 0.861\nC -1.664 1.698 -0.368\nH -2.365 2.534 -0.302\nH -1.735 1.306 -1.385\nC 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-0.833 0.468\nC -1.034 -1.420 -0.711\nH -2.037 0.983 1.658\nH 0.757 -2.020 0.344\nH -1.566 -1.347 1.401\nH -1.291 -0.880 -1.625\nH -1.357 -2.454 -0.854\nC -0.240 2.229 -0.132\nH -0.022 3.026 -0.847\nH -0.178 2.684 0.861\nC -1.660 1.694 -0.368\nH -2.356 2.534 -0.301\nH -1.735 1.302 -1.385\nC -3.177 -0.326 0.315\nH -3.567 -0.294 -0.696\nH -3.906 -0.558 1.079\nH 0.963 -1.905 -1.391\nN 2.983 -0.192 -0.302\nN 2.602 1.972 0.044\nN 3.317 1.022 -0.003\nC 3.621 -1.197 0.579\nH 4.706 -1.134 0.506\nH 3.314 -1.055 1.617\nH 3.303 -2.177 0.234\n28\n39\nC 0.856 1.199 -0.224\nC 1.100 -0.062 -0.358\nC -2.069 0.637 0.631\nC 0.492 -1.419 -0.532\nC -1.772 -0.833 0.469\nC -1.033 -1.417 -0.710\nH -2.037 0.983 1.658\nH 0.756 -2.020 0.345\nH -1.567 -1.348 1.402\nH -1.292 -0.878 -1.624\nH -1.354 -2.452 -0.854\nC -0.238 2.225 -0.132\nH -0.021 3.023 -0.847\nH -0.177 2.681 0.861\nC -1.658 1.691 -0.368\nH -2.352 2.534 -0.301\nH -1.735 1.300 -1.385\nC -3.177 -0.326 0.315\nH -3.567 -0.294 -0.695\nH -3.906 -0.558 1.080\nH 0.962 -1.904 -1.390\nN 2.960 -0.192 -0.298\nN 2.578 1.965 0.040\nN 3.320 1.025 -0.002\nC 3.614 -1.197 0.576\nH 4.697 -1.123 0.494\nH 3.315 -1.058 1.616\nH 3.303 -2.180 0.235\n28\n40\nC 0.877 1.206 -0.220\nC 1.124 -0.064 -0.355\nC -2.069 0.636 0.632\nC 0.493 -1.417 -0.531\nC -1.772 -0.833 0.470\nC -1.032 -1.415 -0.710\nH -2.038 0.983 1.659\nH 0.755 -2.019 0.345\nH -1.567 -1.349 1.402\nH -1.292 -0.876 -1.624\nH -1.350 -2.450 -0.854\nC -0.234 2.221 -0.132\nH -0.020 3.020 -0.847\nH -0.176 2.678 0.860\nC -1.656 1.689 -0.368\nH -2.347 2.534 -0.301\nH -1.735 1.298 -1.384\nC -3.177 -0.326 0.316\nH -3.567 -0.294 -0.695\nH -3.906 -0.558 1.080\nH 0.961 -1.903 -1.389\nN 2.938 -0.192 -0.295\nN 2.555 1.957 0.037\nN 3.322 1.027 -0.002\nC 3.607 -1.197 0.573\nH 4.689 -1.112 0.481\nH 3.317 -1.060 1.616\nH 3.303 -2.184 0.235\n28\n41\nC 0.899 1.213 -0.216\nC 1.148 -0.067 -0.352\nC -2.069 0.636 0.632\nC 0.494 -1.413 -0.530\nC -1.773 -0.833 0.471\nC -1.031 -1.412 -0.709\nH -2.038 0.983 1.660\nH 0.754 -2.018 0.345\nH -1.567 -1.349 1.403\nH -1.292 -0.875 -1.623\nH -1.347 -2.448 -0.854\nC -0.231 2.217 -0.132\nH -0.018 3.017 -0.846\nH -0.175 2.675 0.860\nC -1.653 1.687 -0.367\nH -2.342 2.534 -0.301\nH -1.735 1.296 -1.384\nC -3.177 -0.327 0.316\nH -3.568 -0.294 -0.694\nH -3.906 -0.558 1.081\nH 0.961 -1.902 -1.388\nN 2.916 -0.192 -0.291\nN 2.531 1.950 0.033\nN 3.322 1.028 -0.002\nC 3.600 -1.197 0.570\nH 4.680 -1.100 0.469\nH 3.318 -1.063 1.615\nH 3.302 -2.187 0.235\n28\n42\nC 0.920 1.219 -0.212\nC 1.171 -0.069 -0.348\nC -2.070 0.636 0.633\nC 0.496 -1.410 -0.529\nC -1.773 -0.834 0.472\nC -1.029 -1.409 -0.709\nH -2.039 0.984 1.660\nH 0.753 -2.017 0.346\nH -1.568 -1.350 1.403\nH -1.293 -0.872 -1.622\nH -1.343 -2.446 -0.854\nC -0.227 2.213 -0.132\nH -0.017 3.014 -0.846\nH -0.174 2.672 0.860\nC -1.651 1.684 -0.367\nH -2.336 2.534 -0.301\nH -1.735 1.294 -1.384\nC -3.178 -0.327 0.317\nH -3.568 -0.295 -0.694\nH -3.906 -0.558 1.081\nH 0.960 -1.901 -1.387\nN 2.894 -0.192 -0.287\nN 2.507 1.942 0.030\nN 3.320 1.030 -0.002\nC 3.593 -1.197 0.567\nH 4.670 -1.089 0.456\nH 3.318 -1.065 1.614\nH 3.301 -2.190 0.234\n28\n43\nC 0.942 1.226 -0.208\nC 1.195 -0.071 -0.344\nC -2.070 0.635 0.634\nC 0.498 -1.407 -0.528\nC -1.773 -0.834 0.473\nC -1.028 -1.406 -0.708\nH -2.040 0.984 1.661\nH 0.752 -2.017 0.346\nH -1.568 -1.351 1.404\nH -1.293 -0.870 -1.622\nH -1.338 -2.444 -0.854\nC -0.222 2.209 -0.132\nH -0.015 3.011 -0.845\nH -0.172 2.669 0.860\nC -1.648 1.682 -0.367\nH -2.330 2.533 -0.300\nH -1.735 1.292 -1.383\nC -3.178 -0.327 0.317\nH -3.568 -0.295 -0.693\nH -3.906 -0.559 1.082\nH 0.960 -1.900 -1.386\nN 2.873 -0.192 -0.283\nN 2.484 1.935 0.026\nN 3.317 1.031 -0.002\nC 3.586 -1.198 0.563\nH 4.661 -1.078 0.444\nH 3.318 -1.067 1.613\nH 3.300 -2.192 0.233\n28\n44\nC 0.964 1.232 -0.204\nC 1.218 -0.074 -0.341\nC -2.070 0.635 0.635\nC 0.500 -1.403 -0.526\nC -1.773 -0.834 0.474\nC -1.026 -1.403 -0.707\nH -2.040 0.984 1.661\nH 0.751 -2.016 0.346\nH -1.569 -1.352 1.404\nH -1.293 -0.868 -1.621\nH -1.334 -2.442 -0.853\nC -0.217 2.205 -0.132\nH -0.014 3.008 -0.845\nH -0.171 2.667 0.859\nC -1.644 1.679 -0.367\nH -2.323 2.533 -0.300\nH -1.734 1.290 -1.383\nC -3.178 -0.327 0.318\nH -3.569 -0.295 -0.693\nH -3.907 -0.559 1.082\nH 0.960 -1.899 -1.384\nN 2.853 -0.192 -0.278\nN 2.460 1.928 0.023\nN 3.313 1.032 -0.003\nC 3.578 -1.198 0.560\nH 4.651 -1.067 0.432\nH 3.317 -1.069 1.611\nH 3.298 -2.195 0.232\n28\n45\nC 0.986 1.238 -0.200\nC 1.241 -0.076 -0.337\nC -2.070 0.634 0.636\nC 0.503 -1.400 -0.525\nC -1.774 -0.834 0.475\nC -1.024 -1.400 -0.706\nH -2.041 0.985 1.662\nH 0.750 -2.016 0.347\nH -1.569 -1.353 1.405\nH -1.292 -0.865 -1.620\nH -1.329 -2.439 -0.853\nC -0.211 2.201 -0.132\nH -0.012 3.005 -0.844\nH -0.169 2.664 0.859\nC -1.641 1.676 -0.367\nH -2.316 2.533 -0.300\nH -1.733 1.287 -1.383\nC -3.178 -0.327 0.318\nH -3.569 -0.295 -0.692\nH -3.907 -0.559 1.083\nH 0.959 -1.898 -1.383\nN 2.832 -0.191 -0.272\nN 2.436 1.921 0.020\nN 3.307 1.033 -0.004\nC 3.570 -1.198 0.556\nH 4.640 -1.056 0.420\nH 3.316 -1.072 1.609\nH 3.296 -2.197 0.230\n28\n46\nC 1.007 1.244 -0.196\nC 1.263 -0.078 -0.333\nC -2.070 0.634 0.637\nC 0.506 -1.396 -0.523\nC -1.774 -0.834 0.476\nC -1.022 -1.396 -0.705\nH -2.042 0.985 1.663\nH 0.749 -2.015 0.348\nH -1.570 -1.354 1.405\nH -1.292 -0.861 -1.618\nH -1.323 -2.436 -0.853\nC -0.205 2.196 -0.132\nH -0.009 3.002 -0.844\nH -0.167 2.660 0.859\nC -1.636 1.673 -0.366\nH -2.309 2.533 -0.300\nH -1.732 1.284 -1.382\nC -3.179 -0.328 0.319\nH -3.569 -0.295 -0.692\nH -3.907 -0.559 1.083\nH 0.960 -1.897 -1.381\nN 2.813 -0.191 -0.265\nN 2.412 1.914 0.016\nN 3.299 1.033 -0.006\nC 3.561 -1.199 0.551\nH 4.629 -1.046 0.407\nH 3.314 -1.074 1.606\nH 3.293 -2.200 0.226\n28\n47\nC 1.027 1.250 -0.192\nC 1.283 -0.080 -0.329\nC -2.071 0.634 0.639\nC 0.510 -1.391 -0.521\nC -1.774 -0.834 0.477\nC -1.019 -1.391 -0.704\nH -2.043 0.986 1.664\nH 0.749 -2.014 0.349\nH -1.571 -1.356 1.406\nH -1.291 -0.858 -1.617\nH -1.317 -2.433 -0.854\nC -0.198 2.192 -0.132\nH -0.006 2.998 -0.843\nH -0.164 2.657 0.859\nC -1.631 1.670 -0.366\nH -2.300 2.533 -0.300\nH -1.730 1.281 -1.381\nC -3.179 -0.328 0.319\nH -3.570 -0.296 -0.691\nH -3.907 -0.559 1.084\nH 0.960 -1.896 -1.379\nN 2.793 -0.190 -0.257\nN 2.387 1.907 0.012\nN 3.291 1.033 -0.007\nC 3.552 -1.199 0.546\nH 4.617 -1.036 0.394\nH 3.311 -1.077 1.602\nH 3.289 -2.202 0.221\n28\n48\nC 1.045 1.255 -0.188\nC 1.302 -0.083 -0.325\nC -2.071 0.633 0.640\nC 0.515 -1.387 -0.518\nC -1.774 -0.834 0.479\nC -1.016 -1.386 -0.702\nH -2.045 0.987 1.665\nH 0.749 -2.013 0.350\nH -1.572 -1.357 1.407\nH -1.288 -0.852 -1.615\nH -1.310 -2.428 -0.854\nC -0.191 2.186 -0.131\nH -0.003 2.994 -0.842\nH -0.161 2.653 0.859\nC -1.625 1.666 -0.365\nH -2.290 2.532 -0.300\nH -1.727 1.277 -1.381\nC -3.179 -0.328 0.320\nH -3.570 -0.296 -0.691\nH -3.908 -0.559 1.085\nH 0.961 -1.895 -1.376\nN 2.774 -0.189 -0.248\nN 2.362 1.901 0.009\nN 3.281 1.033 -0.009\nC 3.543 -1.200 0.540\nH 4.604 -1.027 0.380\nH 3.308 -1.081 1.598\nH 3.284 -2.203 0.215\n28\n49\nC 1.060 1.259 -0.185\nC 1.318 -0.086 -0.321\nC -2.071 0.633 0.642\nC 0.520 -1.381 -0.515\nC -1.774 -0.834 0.481\nC -1.012 -1.379 -0.700\nH -2.046 0.988 1.667\nH 0.749 -2.012 0.352\nH -1.573 -1.359 1.408\nH -1.285 -0.846 -1.612\nH -1.302 -2.422 -0.855\nC -0.182 2.180 -0.131\nH 0.002 2.989 -0.841\nH -0.156 2.649 0.859\nC -1.618 1.662 -0.365\nH -2.278 2.531 -0.301\nH -1.722 1.273 -1.379\nC -3.180 -0.327 0.320\nH -3.570 -0.295 -0.690\nH -3.908 -0.559 1.085\nH 0.963 -1.892 -1.373\nN 2.756 -0.187 -0.236\nN 2.338 1.896 0.004\nN 3.270 1.034 -0.010\nC 3.532 -1.202 0.532\nH 4.590 -1.019 0.365\nH 3.304 -1.088 1.592\nH 3.276 -2.205 0.205\n28\n50\nC 1.069 1.261 -0.182\nC 1.329 -0.089 -0.315\nC -2.070 0.633 0.645\nC 0.526 -1.376 -0.510\nC -1.774 -0.833 0.484\nC -1.006 -1.371 -0.698\nH -2.048 0.990 1.668\nH 0.750 -2.010 0.355\nH -1.575 -1.361 1.410\nH -1.279 -0.835 -1.608\nH -1.292 -2.414 -0.857\nC -0.173 2.173 -0.130\nH 0.008 2.983 -0.840\nH -0.149 2.643 0.859\nC -1.609 1.657 -0.364\nH -2.265 2.530 -0.303\nH -1.715 1.266 -1.378\nC -3.180 -0.327 0.321\nH -3.571 -0.295 -0.689\nH -3.908 -0.558 1.086\nH 0.966 -1.889 -1.369\nN 2.738 -0.184 -0.220\nN 2.314 1.894 -0.000\nN 3.257 1.035 -0.010\nC 3.519 -1.204 0.523\nH 4.574 -1.013 0.347\nH 3.300 -1.100 1.586\nH 3.264 -2.205 0.188\n28\n51\nC 1.069 1.261 -0.181\nC 1.332 -0.091 -0.308\nC -2.069 0.634 0.648\nC 0.532 -1.371 -0.503\nC -1.773 -0.832 0.487\nC -0.998 -1.361 -0.694\nH -2.051 0.994 1.671\nH 0.751 -2.009 0.360\nH -1.576 -1.363 1.412\nH -1.269 -0.821 -1.603\nH -1.284 -2.403 -0.861\nC -0.165 2.167 -0.129\nH 0.015 2.977 -0.839\nH -0.142 2.637 0.860\nC -1.598 1.651 -0.363\nH -2.251 2.527 -0.306\nH -1.704 1.258 -1.376\nC -3.179 -0.325 0.321\nH -3.570 -0.293 -0.689\nH -3.907 -0.557 1.087\nH 0.970 -1.885 -1.363\nN 2.723 -0.180 -0.201\nN 2.294 1.895 -0.006\nN 3.244 1.038 -0.009\nC 3.505 -1.209 0.511\nH 4.558 -1.014 0.330\nH 3.296 -1.121 1.578\nH 3.247 -2.205 0.164\n28\n52\nC 1.064 1.260 -0.181\nC 1.329 -0.092 -0.298\nC 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    `; 
	var energy=`0.0,0.0,0.1,0.1,0.2,0.3,0.4,0.5,0.7,0.9,1.1,1.4,1.7,2.0,2.4,2.9,3.4,3.9,4.5,5.2,6.0,6.9,7.8,8.9,10.1,11.3,12.7,14.0,15.3,16.3,17.0,17.3,17.3,17.0,16.0,14.2,11.4,7.7,3.1,-2.3,-8.3,-14.8,-21.6,-28.6,-35.5,-42.4,-48.8,-54.7,-59.8,-63.9,-66.9,-69.1,-70.8,-72.2,-73.3,-74.3,-75.1,-75.8,-76.4,-76.9,-77.3,-77.6,-77.9,-78.2,-78.4,-78.5,-78.7,-78.8,-78.9,-79.0
	`; 
    viewer.addModelsAsFrames(xyz, "xyz");
	let set = {
    interval: 50,
    animation: 'forward',
	}
    viewer.setStyle({}, {stick: {radius: 0.15}, sphere: {scale: 0.25}});
    viewer.zoomTo();
    viewer.zoom(1.0);
    viewer.setBackgroundColor('#f9f9f9');
    viewer.rotate(80, {x: 0, y: 0, z: 1});
    viewer.setViewStyle({style: 'outline', color: 'black', width: 0.02});
    viewer.render();
	$("#D0400").css("position", "relative");
	
	var energyValues = energy.split(',');
	$('#D0400_slider').attr('max', energyValues.length - 1);
	var energyData = '';
	for (var i = 0; i <= energyValues.length; i++) {
		energyData += i + ',' + energyValues[i-1] + '\n';
	}


    plot = new Dygraph(
        document.getElementById('D0400_graph'),
        energyData,
        {
            xlabel: 'Reaction Coordinate',
            ylabel: 'Energy [kcal/mol]',
			showLabelsOnHighlight: false,
			showRangeSelector: false,
			highlightCircleSize: 5,
			highlightSeriesBackgroundAlpha: 0,
			xValueParser: function(x) { return parseFloat(x); },
			colors: ["black"], // sets line color to white
			gridLineColor: 'transparent', // sets gridline color to transparent
			axisLineColor: 'black', // sets axis line color to white
			axisLabelColor: 'black', // sets axis label color to white
			valueLabelColor: 'black', // Make value labels white
			interactionModel: {},
			highlightCallback: function(event, x, points, row, seriesName) {
				document.getElementById("D0400_slider").value = row;
				step_frame(document.getElementById("D0400_slider"), 'D0400');
			},
        }
    );

    function updateFrameAndGraph(sliderValue) {
        viewer.setFrame(sliderValue);
        viewer.render();
        plot.setSelection(sliderValue);
    }

    $('#D0400_slider').on('input', function() {
        updateFrameAndGraph(this.value);
    });
  
  });
  
var style = document.createElement('style');

style.appendChild(document.createTextNode(`
    .dygraph-axis-label {
        font-family: Arial, sans-serif !important;
        font-size: 14px !important; /* Adjust the size as needed */
        color: black !important; /* Ensure labels are black */
    }
	.dygraph-axis-label-x {
        display: none;
    }
	.dygraph-label {
        font-family: Arial !important;
		color: black !important;
    }
	#D0400_graph{
    background: '#f9f9f9' !important;
}
.dygraph-annotation,.dygraph-legend{overflow:hidden}.dygraph-legend{position:absolute;font-size:14px;z-index:10;width:250px;background:#fff;line-height:normal;text-align:left}.dygraph-legend-dash,.dygraph-legend-line{display:inline-block;position:relative;bottom:.5ex;height:1px;border-bottom-width:2px;border-bottom-style:solid}.dygraph-legend-line{padding-left:1em}.dygraph-annotation,.dygraph-roller{position:absolute;z-index:10}.dygraph-default-annotation{border:1px solid #000;background-color:#fff;text-align:center}.dygraph-axis-label{z-index:10;line-height:normal;overflow:hidden;color:#000}.dygraph-title{font-weight:700;z-index:10;text-align:center}.dygraph-xlabel{text-align:center}.dygraph-label-rotate-left{text-align:center;transform:rotate(90deg);-webkit-transform:rotate(90deg);-moz-transform:rotate(90deg);-o-transform:rotate(90deg);-ms-transform:rotate(90deg)}.dygraph-label-rotate-right{text-align:center;transform:rotate(-90deg);-webkit-transform:rotate(-90deg);-moz-transform:rotate(-90deg);-o-transform:rotate(-90deg);-ms-transform:rotate(-90deg)}
`));
document.head.appendChild(style);
adjustSquares();
})();
</script>

Copyright © 2024 Dennis Svatunek.