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reaction coordinate (3+2) cycloaddition cyclooctyne+azide

Author: Tristan Konrad, Dennis Svatunek
Date:
09.01.2024
Version:
1.0
License:
CC BY-NC
Description:
Click reaction between CO and methyl azide
View Code 
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-2.495 0.061\nH -0.331 -3.069 0.419\nH -0.701 -2.509 -1.208\nC -1.035 1.846 -0.208\nH -1.262 2.890 0.018\nH -1.068 1.740 -1.295\nC 0.395 1.540 0.269\nH 1.134 2.086 -0.320\nH 0.524 1.836 1.313\nN 2.613 -2.262 -0.002\nN 3.139 -0.078 0.618\nN 2.941 -1.215 0.233\nC 3.784 0.855 -0.316\nH 3.429 0.713 -1.337\nH 3.533 1.856 0.020\nH 4.867 0.734 -0.283\n27\n21\nC -2.108 0.935 0.421\nC -2.487 -0.384 -0.312\nC 0.530 0.096 0.141\nC -2.045 -1.726 0.307\nC 0.209 -1.052 -0.002\nC -0.661 -2.206 -0.160\nH -1.821 0.709 1.453\nH -2.133 -0.339 -1.347\nH -2.030 -1.632 1.397\nH -3.018 1.533 0.491\nH -3.577 -0.413 -0.371\nH -2.780 -2.496 0.064\nH -0.328 -3.072 0.412\nH -0.697 -2.503 -1.212\nC -1.030 1.841 -0.210\nH -1.257 2.886 0.010\nH -1.060 1.729 -1.297\nC 0.399 1.537 0.271\nH 1.138 2.085 -0.317\nH 0.524 1.835 1.315\nN 2.586 -2.260 0.002\nN 3.112 -0.073 0.604\nN 2.925 -1.214 0.226\nC 3.779 0.860 -0.312\nH 3.447 0.723 -1.341\nH 3.522 1.860 0.022\nH 4.861 0.738 -0.255\n27\n22\nC -2.107 0.934 0.420\nC -2.486 -0.385 -0.311\nC 0.539 0.093 0.143\nC -2.040 -1.725 0.307\nC 0.217 -1.054 0.001\nC -0.656 -2.204 -0.163\nH -1.822 0.709 1.453\nH -2.136 -0.340 -1.348\nH -2.023 -1.630 1.396\nH -3.015 1.534 0.486\nH -3.576 -0.416 -0.367\nH -2.773 -2.497 0.067\nH -0.326 -3.075 0.405\nH -0.693 -2.496 -1.215\nC -1.026 1.835 -0.212\nH -1.252 2.882 0.002\nH -1.053 1.719 -1.299\nC 0.402 1.534 0.272\nH 1.141 2.084 -0.313\nH 0.524 1.832 1.317\nN 2.559 -2.257 0.006\nN 3.087 -0.068 0.590\nN 2.912 -1.213 0.220\nC 3.774 0.865 -0.308\nH 3.464 0.733 -1.344\nH 3.512 1.865 0.025\nH 4.854 0.742 -0.228\n27\n23\nC -2.105 0.932 0.418\nC -2.486 -0.386 -0.311\nC 0.549 0.090 0.145\nC -2.034 -1.724 0.307\nC 0.228 -1.058 0.003\nC -0.652 -2.203 -0.164\nH -1.823 0.709 1.452\nH -2.139 -0.340 -1.349\nH -2.016 -1.628 1.396\nH -3.013 1.535 0.482\nH -3.575 -0.419 -0.363\nH -2.767 -2.498 0.068\nH -0.325 -3.078 0.398\nH -0.689 -2.489 -1.219\nC -1.022 1.829 -0.214\nH -1.247 2.877 -0.004\nH -1.048 1.709 -1.301\nC 0.405 1.530 0.274\nH 1.143 2.084 -0.310\nH 0.524 1.829 1.318\nN 2.531 -2.253 0.010\nN 3.062 -0.063 0.576\nN 2.902 -1.213 0.214\nC 3.769 0.870 -0.304\nH 3.479 0.743 -1.347\nH 3.503 1.869 0.028\nH 4.848 0.745 -0.203\n27\n24\nC -2.105 0.931 0.417\nC -2.485 -0.386 -0.311\nC 0.562 0.087 0.147\nC -2.029 -1.722 0.306\nC 0.241 -1.062 0.006\nC -0.647 -2.200 -0.166\nH -1.825 0.709 1.452\nH -2.142 -0.340 -1.350\nH -2.010 -1.626 1.395\nH -3.011 1.536 0.478\nH -3.575 -0.422 -0.360\nH -2.760 -2.498 0.069\nH -0.325 -3.081 0.392\nH -0.686 -2.482 -1.222\nC -1.018 1.823 -0.216\nH -1.242 2.872 -0.010\nH -1.043 1.700 -1.302\nC 0.408 1.526 0.274\nH 1.144 2.084 -0.307\nH 0.523 1.826 1.319\nN 2.503 -2.249 0.013\nN 3.037 -0.059 0.562\nN 2.895 -1.214 0.210\nC 3.764 0.874 -0.300\nH 3.492 0.753 -1.348\nH 3.494 1.872 0.032\nH 4.840 0.746 -0.180\n27\n25\nC -2.104 0.930 0.416\nC -2.485 -0.387 -0.312\nC 0.578 0.083 0.149\nC -2.024 -1.720 0.305\nC 0.255 -1.067 0.008\nC -0.643 -2.197 -0.167\nH -1.827 0.708 1.452\nH -2.145 -0.339 -1.351\nH 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3.480 1.878 0.040\nH 4.823 0.744 -0.139\n27\n27\nC -2.104 0.929 0.415\nC -2.485 -0.387 -0.313\nC 0.612 0.076 0.151\nC -2.015 -1.715 0.304\nC 0.289 -1.078 0.012\nC -0.635 -2.191 -0.169\nH -1.830 0.707 1.451\nH -2.149 -0.338 -1.354\nH -1.998 -1.618 1.393\nH -3.007 1.539 0.470\nH -3.575 -0.428 -0.354\nH -2.740 -2.498 0.069\nH -0.328 -3.086 0.375\nH -0.676 -2.460 -1.228\nC -1.011 1.807 -0.220\nH -1.228 2.859 -0.019\nH -1.036 1.681 -1.306\nC 0.413 1.514 0.274\nH 1.142 2.088 -0.301\nH 0.521 1.815 1.320\nN 2.421 -2.228 0.021\nN 2.968 -0.047 0.524\nN 2.896 -1.222 0.201\nC 3.747 0.883 -0.288\nH 3.522 0.777 -1.350\nH 3.474 1.880 0.044\nH 4.814 0.741 -0.121\n27\n28\nC -2.104 0.928 0.414\nC -2.485 -0.386 -0.313\nC 0.630 0.072 0.153\nC -2.012 -1.713 0.304\nC 0.307 -1.085 0.013\nC -0.632 -2.187 -0.169\nH -1.831 0.706 1.451\nH -2.151 -0.337 -1.355\nH -1.996 -1.616 1.393\nH -3.007 1.540 0.469\nH -3.576 -0.429 -0.353\nH -2.735 -2.498 0.068\nH -0.330 -3.087 0.370\nH -0.673 -2.453 -1.230\nC -1.009 1.803 -0.221\nH -1.224 2.855 -0.021\nH -1.035 1.677 -1.307\nC 0.414 1.510 0.273\nH 1.141 2.089 -0.300\nH 0.519 1.812 1.319\nN 2.394 -2.219 0.023\nN 2.946 -0.044 0.513\nN 2.902 -1.225 0.200\nC 3.741 0.885 -0.285\nH 3.528 0.784 -1.350\nH 3.470 1.882 0.047\nH 4.805 0.737 -0.105\n27\n29\nC -2.104 0.927 0.413\nC -2.486 -0.386 -0.314\nC 0.649 0.069 0.154\nC -2.009 -1.711 0.303\nC 0.326 -1.092 0.014\nC -0.629 -2.184 -0.170\nH -1.832 0.706 1.450\nH -2.152 -0.336 -1.356\nH -1.994 -1.615 1.392\nH -3.006 1.540 0.467\nH -3.576 -0.430 -0.352\nH -2.729 -2.498 0.067\nH -0.331 -3.087 0.366\nH -0.671 -2.447 -1.231\nC -1.008 1.799 -0.222\nH -1.220 2.852 -0.022\nH -1.034 1.674 -1.308\nC 0.415 1.507 0.273\nH 1.140 2.090 -0.298\nH 0.518 1.809 1.319\nN 2.368 -2.209 0.024\nN 2.925 -0.041 0.502\nN 2.909 -1.229 0.198\nC 3.735 0.886 -0.282\nH 3.534 0.789 -1.350\nH 3.466 1.884 0.050\nH 4.796 0.732 -0.090\n27\n30\nC -2.105 0.927 0.413\nC -2.486 -0.386 -0.314\nC 0.669 0.066 0.155\nC -2.006 -1.709 0.303\nC 0.345 -1.100 0.016\nC -0.626 -2.181 -0.170\nH -1.833 0.705 1.450\nH -2.154 -0.336 -1.357\nH -1.993 -1.613 1.392\nH -3.005 1.541 0.466\nH -3.576 -0.431 -0.352\nH -2.724 -2.497 0.066\nH -0.333 -3.087 0.362\nH -0.669 -2.441 -1.232\nC -1.007 1.796 -0.223\nH -1.217 2.849 -0.023\nH -1.034 1.671 -1.309\nC 0.416 1.504 0.272\nH 1.138 2.091 -0.297\nH 0.517 1.806 1.319\nN 2.343 -2.199 0.025\nN 2.904 -0.038 0.492\nN 2.918 -1.234 0.197\nC 3.729 0.888 -0.279\nH 3.540 0.794 -1.349\nH 3.462 1.887 0.052\nH 4.787 0.726 -0.076\n27\n31\nC -2.105 0.927 0.412\nC -2.486 -0.386 -0.315\nC 0.689 0.064 0.157\nC -2.004 -1.707 0.302\nC 0.365 -1.108 0.017\nC -0.623 -2.177 -0.171\nH -1.833 0.705 1.450\nH -2.155 -0.335 -1.358\nH -1.992 -1.612 1.392\nH -3.005 1.541 0.465\nH -3.576 -0.432 -0.351\nH -2.720 -2.497 0.064\nH -0.334 -3.086 0.359\nH -0.667 -2.436 -1.233\nC -1.006 1.793 -0.224\nH -1.213 2.846 -0.023\nH -1.034 1.668 -1.310\nC 0.416 1.501 0.272\nH 1.137 2.092 -0.296\nH 0.516 1.804 1.318\nN 2.318 -2.188 0.026\nN 2.882 -0.035 0.483\nN 2.926 -1.238 0.196\nC 3.722 0.889 -0.277\nH 3.545 0.798 -1.349\nH 3.460 1.889 0.054\nH 4.777 0.720 -0.063\n27\n32\nC -2.105 0.926 0.412\nC -2.486 -0.385 -0.315\nC 0.709 0.063 0.158\nC -2.001 -1.705 0.302\nC 0.384 -1.116 0.018\nC -0.621 -2.174 -0.171\nH -1.834 0.705 1.449\nH -2.156 -0.335 -1.358\nH -1.991 -1.610 1.391\nH -3.005 1.542 0.464\nH -3.576 -0.433 -0.351\nH -2.715 -2.497 0.063\nH -0.334 -3.085 0.357\nH -0.664 -2.430 -1.234\nC -1.005 1.790 -0.224\nH -1.210 2.844 -0.024\nH -1.033 1.666 -1.310\nC 0.416 1.498 0.272\nH 1.135 2.093 -0.296\nH 0.515 1.801 1.318\nN 2.293 -2.177 0.027\nN 2.861 -0.032 0.474\nN 2.935 -1.243 0.196\nC 3.716 0.890 -0.274\nH 3.549 0.802 -1.349\nH 3.458 1.892 0.055\nH 4.767 0.712 -0.050\n27\n33\nC -2.105 0.926 0.412\nC -2.486 -0.385 -0.315\nC 0.709 0.063 0.158\nC -2.001 -1.705 0.302\nC 0.384 -1.116 0.018\nC -0.621 -2.174 -0.171\nH -1.834 0.705 1.449\nH -2.156 -0.335 -1.358\nH -1.991 -1.610 1.391\nH -3.005 1.542 0.464\nH -3.576 -0.433 -0.351\nH -2.715 -2.497 0.063\nH -0.334 -3.085 0.357\nH -0.664 -2.430 -1.234\nC -1.005 1.790 -0.224\nH -1.210 2.844 -0.024\nH -1.033 1.666 -1.310\nC 0.416 1.498 0.272\nH 1.135 2.093 -0.296\nH 0.515 1.801 1.318\nN 2.293 -2.177 0.027\nN 2.861 -0.032 0.474\nN 2.935 -1.243 0.196\nC 3.716 0.890 -0.274\nH 3.549 0.802 -1.349\nH 3.458 1.892 0.055\nH 4.767 0.712 -0.050\n27\n34\nC -2.105 0.926 0.411\nC -2.487 -0.385 -0.316\nC 0.730 0.061 0.159\nC -1.999 -1.703 0.302\nC 0.404 -1.125 0.019\nC -0.619 -2.170 -0.171\nH -1.835 0.705 1.449\nH -2.157 -0.334 -1.359\nH -1.991 -1.609 1.391\nH -3.004 1.542 0.463\nH -3.576 -0.433 -0.350\nH -2.710 -2.497 0.061\nH -0.335 -3.084 0.354\nH -0.662 -2.425 -1.234\nC -1.004 1.787 -0.225\nH -1.207 2.841 -0.024\nH -1.033 1.664 -1.311\nC 0.417 1.495 0.271\nH 1.134 2.094 -0.295\nH 0.513 1.798 1.318\nN 2.268 -2.167 0.028\nN 2.840 -0.030 0.466\nN 2.944 -1.247 0.195\nC 3.710 0.891 -0.272\nH 3.553 0.806 -1.348\nH 3.456 1.894 0.057\nH 4.757 0.705 -0.038\n27\n35\nC -2.106 0.926 0.411\nC -2.487 -0.385 -0.316\nC 0.751 0.060 0.161\nC -1.997 -1.701 0.301\nC 0.425 -1.134 0.019\nC -0.617 -2.166 -0.171\nH -1.836 0.705 1.449\nH -2.158 -0.334 -1.360\nH -1.990 -1.608 1.391\nH -3.004 1.543 0.462\nH -3.577 -0.434 -0.350\nH -2.706 -2.497 0.060\nH -0.335 -3.083 0.351\nH -0.660 -2.420 -1.235\nC -1.003 1.784 -0.226\nH -1.203 2.839 -0.024\nH -1.033 1.662 -1.312\nC 0.417 1.493 0.271\nH 1.132 2.094 -0.294\nH 0.512 1.796 1.318\nN 2.244 -2.156 0.029\nN 2.820 -0.027 0.458\nN 2.952 -1.252 0.195\nC 3.703 0.892 -0.270\nH 3.556 0.809 -1.348\nH 3.454 1.897 0.058\nH 4.747 0.697 -0.026\n27\n36\nC -2.106 0.926 0.410\nC -2.487 -0.385 -0.317\nC 0.774 0.059 0.162\nC -1.995 -1.699 0.301\nC 0.445 -1.144 0.020\nC -0.615 -2.163 -0.171\nH -1.837 0.705 1.449\nH -2.159 -0.333 -1.360\nH -1.990 -1.607 1.391\nH -3.004 1.544 0.461\nH -3.577 -0.434 -0.350\nH -2.702 -2.496 0.059\nH -0.335 -3.081 0.350\nH -0.658 -2.415 -1.235\nC -1.003 1.782 -0.227\nH -1.200 2.837 -0.024\nH -1.033 1.661 -1.313\nC 0.417 1.490 0.270\nH 1.130 2.095 -0.294\nH 0.511 1.794 1.317\nN 2.220 -2.146 0.029\nN 2.799 -0.025 0.450\nN 2.960 -1.256 0.194\nC 3.696 0.892 -0.268\nH 3.559 0.812 -1.347\nH 3.453 1.899 0.058\nH 4.736 0.688 -0.015\n27\n37\nC -2.106 0.926 0.410\nC -2.488 -0.384 -0.317\nC 0.797 0.059 0.164\nC -1.994 -1.698 0.301\nC 0.467 -1.154 0.021\nC -0.613 -2.160 -0.171\nH -1.838 0.705 1.449\nH -2.160 -0.333 -1.361\nH -1.990 -1.606 1.390\nH -3.004 1.544 0.460\nH -3.577 -0.434 -0.350\nH -2.698 -2.496 0.057\nH -0.335 -3.079 0.348\nH -0.656 -2.410 -1.236\nC -1.002 1.780 -0.227\nH -1.197 2.835 -0.024\nH -1.034 1.660 -1.313\nC 0.417 1.488 0.270\nH 1.129 2.095 -0.293\nH 0.510 1.792 1.317\nN 2.197 -2.135 0.029\nN 2.778 -0.022 0.443\nN 2.966 -1.259 0.194\nC 3.690 0.893 -0.266\nH 3.561 0.814 -1.347\nH 3.453 1.902 0.058\nH 4.726 0.679 -0.005\n27\n38\nC -2.106 0.926 0.410\nC -2.488 -0.384 -0.318\nC 0.820 0.058 0.165\nC -1.992 -1.696 0.301\nC 0.488 -1.164 0.021\nC -0.610 -2.156 -0.172\nH -1.839 0.705 1.448\nH -2.161 -0.332 -1.362\nH 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3.452 1.908 0.058\nH 4.703 0.660 0.015\n27\n40\nC -2.107 0.926 0.409\nC -2.488 -0.383 -0.319\nC 0.868 0.058 0.168\nC -1.988 -1.692 0.300\nC 0.532 -1.185 0.022\nC -0.605 -2.149 -0.172\nH -1.840 0.705 1.448\nH -2.163 -0.331 -1.363\nH -1.989 -1.603 1.390\nH -3.003 1.546 0.457\nH -3.578 -0.435 -0.349\nH -2.685 -2.496 0.053\nH -0.334 -3.073 0.343\nH -0.650 -2.396 -1.237\nC -1.000 1.773 -0.229\nH -1.188 2.829 -0.023\nH -1.034 1.657 -1.316\nC 0.418 1.480 0.269\nH 1.125 2.096 -0.291\nH 0.506 1.785 1.316\nN 2.128 -2.105 0.030\nN 2.717 -0.016 0.423\nN 2.979 -1.269 0.194\nC 3.669 0.896 -0.261\nH 3.567 0.821 -1.345\nH 3.452 1.910 0.059\nH 4.691 0.650 0.025\n27\n41\nC -2.107 0.926 0.408\nC -2.489 -0.383 -0.319\nC 0.893 0.058 0.169\nC -1.986 -1.691 0.300\nC 0.554 -1.195 0.023\nC -0.602 -2.145 -0.172\nH -1.841 0.705 1.447\nH -2.163 -0.331 -1.363\nH -1.989 -1.602 1.390\nH -3.003 1.547 0.456\nH -3.578 -0.436 -0.349\nH -2.680 -2.496 0.051\nH -0.334 -3.071 0.341\nH -0.648 -2.391 -1.237\nC -0.999 1.771 -0.230\nH -1.185 2.826 -0.023\nH -1.034 1.655 -1.316\nC 0.419 1.477 0.269\nH 1.124 2.097 -0.290\nH 0.505 1.782 1.316\nN 2.105 -2.095 0.030\nN 2.697 -0.014 0.416\nN 2.981 -1.271 0.194\nC 3.662 0.896 -0.260\nH 3.568 0.823 -1.344\nH 3.451 1.913 0.059\nH 4.679 0.640 0.035\n27\n42\nC -2.108 0.926 0.408\nC -2.489 -0.382 -0.319\nC 0.918 0.058 0.170\nC -1.983 -1.689 0.300\nC 0.577 -1.204 0.023\nC -0.598 -2.141 -0.171\nH -1.842 0.705 1.447\nH -2.164 -0.330 -1.364\nH -1.989 -1.601 1.390\nH -3.003 1.547 0.455\nH -3.578 -0.436 -0.349\nH -2.675 -2.495 0.049\nH -0.334 -3.070 0.339\nH -0.646 -2.386 -1.237\nC -0.998 1.768 -0.231\nH -1.181 2.824 -0.023\nH -1.034 1.654 -1.317\nC 0.420 1.474 0.268\nH 1.123 2.099 -0.289\nH 0.503 1.780 1.315\nN 2.083 -2.085 0.030\nN 2.677 -0.012 0.408\nN 2.981 -1.273 0.194\nC 3.655 0.897 -0.258\nH 3.568 0.825 -1.343\nH 3.451 1.916 0.060\nH 4.666 0.630 0.045\n27\n43\nC -2.108 0.926 0.407\nC -2.489 -0.382 -0.320\nC 0.944 0.057 0.171\nC -1.980 -1.686 0.299\nC 0.599 -1.214 0.024\nC -0.594 -2.137 -0.171\nH -1.843 0.705 1.447\nH -2.165 -0.329 -1.365\nH -1.988 -1.600 1.389\nH -3.002 1.548 0.454\nH -3.579 -0.437 -0.348\nH -2.669 -2.495 0.047\nH -0.333 -3.068 0.336\nH -0.643 -2.380 -1.238\nC -0.997 1.765 -0.231\nH -1.177 2.822 -0.022\nH -1.034 1.653 -1.318\nC 0.422 1.471 0.268\nH 1.121 2.100 -0.288\nH 0.502 1.777 1.315\nN 2.062 -2.076 0.031\nN 2.657 -0.010 0.400\nN 2.979 -1.274 0.194\nC 3.647 0.898 -0.256\nH 3.568 0.827 -1.341\nH 3.449 1.918 0.061\nH 4.653 0.621 0.054\n27\n44\nC -2.108 0.926 0.407\nC -2.490 -0.382 -0.320\nC 0.969 0.057 0.172\nC -1.977 -1.684 0.299\nC 0.621 -1.223 0.024\nC -0.589 -2.133 -0.171\nH -1.844 0.705 1.446\nH -2.167 -0.329 -1.365\nH -1.988 -1.598 1.389\nH -3.002 1.549 0.453\nH -3.579 -0.438 -0.347\nH -2.663 -2.495 0.045\nH -0.333 -3.067 0.334\nH -0.641 -2.374 -1.238\nC -0.996 1.762 -0.232\nH -1.173 2.819 -0.022\nH -1.034 1.651 -1.319\nC 0.424 1.467 0.267\nH 1.120 2.102 -0.286\nH 0.501 1.774 1.315\nN 2.040 -2.066 0.031\nN 2.638 -0.008 0.392\nN 2.976 -1.275 0.194\nC 3.639 0.899 -0.254\nH 3.567 0.829 -1.340\nH 3.448 1.920 0.062\nH 4.639 0.611 0.064\n27\n45\nC -2.108 0.926 0.406\nC -2.490 -0.381 -0.321\nC 0.995 0.056 0.173\nC -1.974 -1.682 0.299\nC 0.643 -1.232 0.025\nC -0.584 -2.129 -0.171\nH -1.845 0.706 1.446\nH -2.168 -0.328 -1.366\nH -1.987 -1.597 1.389\nH -3.002 1.551 0.451\nH -3.579 -0.439 -0.347\nH -2.657 -2.495 0.043\nH -0.333 -3.066 0.331\nH -0.638 -2.368 -1.238\nC -0.994 1.759 -0.233\nH -1.169 2.816 -0.022\nH -1.034 1.650 -1.319\nC 0.426 1.463 0.267\nH 1.120 2.104 -0.284\nH 0.500 1.770 1.315\nN 2.019 -2.058 0.031\nN 2.619 -0.007 0.383\nN 2.972 -1.275 0.194\nC 3.630 0.900 -0.251\nH 3.566 0.831 -1.338\nH 3.445 1.922 0.064\nH 4.625 0.601 0.074\n27\n46\nC -2.109 0.926 0.405\nC -2.490 -0.381 -0.321\nC 1.020 0.056 0.174\nC -1.970 -1.679 0.298\nC 0.665 -1.240 0.025\nC -0.578 -2.125 -0.171\nH -1.846 0.706 1.445\nH -2.169 -0.327 -1.367\nH -1.986 -1.595 1.388\nH -3.001 1.552 0.449\nH -3.579 -0.440 -0.346\nH -2.650 -2.495 0.041\nH -0.332 -3.065 0.327\nH -0.634 -2.361 -1.239\nC -0.992 1.755 -0.233\nH -1.163 2.813 -0.021\nH -1.033 1.648 -1.320\nC 0.429 1.459 0.266\nH 1.119 2.107 -0.281\nH 0.499 1.766 1.314\nN 1.998 -2.049 0.032\nN 2.600 -0.005 0.373\nN 2.966 -1.275 0.194\nC 3.621 0.901 -0.248\nH 3.564 0.833 -1.335\nH 3.442 1.924 0.067\nH 4.610 0.592 0.083\n27\n47\nC -2.109 0.925 0.404\nC -2.490 -0.380 -0.322\nC 1.045 0.056 0.175\nC -1.965 -1.677 0.298\nC 0.685 -1.248 0.026\nC -0.571 -2.120 -0.171\nH -1.848 0.706 1.445\nH -2.171 -0.326 -1.368\nH -1.984 -1.594 1.388\nH -3.000 1.554 0.447\nH -3.580 -0.442 -0.344\nH -2.642 -2.494 0.039\nH -0.332 -3.063 0.324\nH -0.630 -2.353 -1.240\nC -0.990 1.751 -0.234\nH -1.158 2.809 -0.021\nH -1.032 1.645 -1.321\nC 0.433 1.454 0.266\nH 1.118 2.109 -0.279\nH 0.498 1.761 1.314\nN 1.977 -2.041 0.032\nN 2.581 -0.004 0.362\nN 2.960 -1.275 0.194\nC 3.612 0.902 -0.245\nH 3.561 0.835 -1.332\nH 3.438 1.926 0.070\nH 4.595 0.583 0.093\n27\n48\nC -2.109 0.925 0.403\nC -2.491 -0.380 -0.322\nC 1.069 0.056 0.175\nC -1.960 -1.674 0.297\nC 0.704 -1.255 0.027\nC -0.564 -2.115 -0.172\nH -1.850 0.706 1.444\nH -2.174 -0.325 -1.369\nH -1.982 -1.592 1.387\nH -2.999 1.556 0.444\nH -3.580 -0.444 -0.342\nH -2.633 -2.494 0.036\nH -0.330 -3.062 0.319\nH -0.626 -2.344 -1.240\nC -0.987 1.746 -0.235\nH -1.151 2.804 -0.021\nH -1.031 1.642 -1.322\nC 0.437 1.449 0.265\nH 1.118 2.112 -0.275\nH 0.497 1.755 1.314\nN 1.956 -2.034 0.033\nN 2.563 -0.004 0.349\nN 2.952 -1.274 0.194\nC 3.601 0.904 -0.241\nH 3.558 0.839 -1.328\nH 3.432 1.928 0.076\nH 4.578 0.574 0.104\n27\n49\nC -2.109 0.925 0.402\nC -2.491 -0.380 -0.322\nC 1.092 0.057 0.174\nC -1.954 -1.670 0.297\nC 0.720 -1.262 0.028\nC -0.556 -2.109 -0.172\nH -1.853 0.707 1.444\nH -2.177 -0.324 -1.370\nH -1.979 -1.589 1.387\nH -2.997 1.559 0.439\nH -3.580 -0.447 -0.340\nH -2.622 -2.494 0.034\nH -0.328 -3.060 0.313\nH -0.620 -2.333 -1.242\nC -0.983 1.740 -0.237\nH -1.142 2.799 -0.021\nH -1.028 1.637 -1.324\nC 0.443 1.443 0.264\nH 1.119 2.115 -0.271\nH 0.497 1.747 1.314\nN 1.936 -2.029 0.035\nN 2.546 -0.003 0.334\nN 2.944 -1.273 0.193\nC 3.588 0.906 -0.236\nH 3.554 0.844 -1.324\nH 3.423 1.930 0.084\nH 4.559 0.566 0.116\n27\n50\nC -2.109 0.924 0.400\nC -2.491 -0.380 -0.323\nC 1.110 0.058 0.172\nC -1.945 -1.666 0.296\nC 0.732 -1.266 0.029\nC -0.547 -2.102 -0.173\nH -1.857 0.707 1.443\nH -2.182 -0.323 -1.372\nH -1.973 -1.586 1.386\nH -2.994 1.562 0.433\nH -3.581 -0.452 -0.335\nH -2.609 -2.494 0.032\nH -0.325 -3.058 0.306\nH -0.613 -2.319 -1.244\nC -0.977 1.732 -0.238\nH -1.132 2.791 -0.023\nH -1.024 1.630 -1.325\nC 0.449 1.436 0.263\nH 1.120 2.118 -0.266\nH 0.498 1.736 1.315\nN 1.917 -2.025 0.038\nN 2.530 -0.004 0.316\nN 2.934 -1.273 0.192\nC 3.574 0.909 -0.230\nH 3.549 0.854 -1.318\nH 3.409 1.931 0.095\nH 4.538 0.560 0.130\n27\n51\nC -2.109 0.923 0.397\nC -2.492 -0.380 -0.323\nC 1.121 0.059 0.168\nC -1.935 -1.662 0.295\nC 0.737 -1.268 0.032\nC -0.538 -2.094 -0.175\nH -1.864 0.709 1.442\nH -2.190 -0.323 -1.374\nH 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3.362 1.931 0.140\nH 4.498 0.565 0.158\n27\n53\nC -2.105 0.920 0.389\nC -2.493 -0.384 -0.321\nC 1.125 0.056 0.152\nC -1.915 -1.656 0.294\nC 0.735 -1.270 0.038\nC -0.527 -2.080 -0.184\nH -1.877 0.714 1.440\nH -2.211 -0.326 -1.377\nH -1.936 -1.572 1.385\nH -2.977 1.577 0.394\nH -3.581 -0.472 -0.303\nH -2.569 -2.493 0.040\nH -0.312 -3.052 0.264\nH -0.596 -2.266 -1.261\nC -0.950 1.697 -0.246\nH -1.099 2.761 -0.048\nH -0.991 1.582 -1.333\nC 0.470 1.414 0.263\nH 1.132 2.120 -0.245\nH 0.503 1.693 1.322\nN 1.878 -2.032 0.059\nN 2.503 -0.019 0.248\nN 2.910 -1.282 0.179\nC 3.526 0.930 -0.201\nH 3.541 0.933 -1.292\nH 3.335 1.931 0.172\nH 4.483 0.576 0.172\n27\n54\nC -2.102 0.920 0.384\nC -2.494 -0.387 -0.318\nC 1.125 0.052 0.143\nC -1.907 -1.654 0.296\nC 0.733 -1.273 0.042\nC -0.525 -2.076 -0.191\nH -1.883 0.720 1.438\nH -2.224 -0.331 -1.378\nH -1.919 -1.567 1.386\nH -2.970 1.581 0.377\nH -3.582 -0.477 -0.287\nH -2.562 -2.493 0.050\nH -0.311 -3.055 0.243\nH -0.596 -2.247 -1.271\nC -0.941 1.686 -0.251\nH -1.090 2.752 -0.065\nH -0.976 1.560 -1.337\nC 0.475 1.408 0.264\nH 1.136 2.119 -0.237\nH 0.505 1.678 1.325\nN 1.870 -2.038 0.068\nN 2.498 -0.025 0.225\nN 2.906 -1.287 0.171\nC 3.514 0.941 -0.190\nH 3.540 0.974 -1.279\nH 3.308 1.930 0.208\nH 4.471 0.588 0.184\n27\n55\nC -2.098 0.920 0.378\nC -2.495 -0.389 -0.314\nC 1.125 0.047 0.133\nC -1.901 -1.653 0.299\nC 0.731 -1.278 0.045\nC -0.525 -2.074 -0.199\nH -1.886 0.728 1.435\nH -2.238 -0.338 -1.377\nH -1.901 -1.561 1.389\nH -2.963 1.586 0.361\nH -3.582 -0.481 -0.270\nH -2.559 -2.493 0.063\nH -0.312 -3.060 0.219\nH -0.599 -2.226 -1.282\nC -0.931 1.677 -0.259\nH -1.082 2.744 -0.086\nH -0.960 1.538 -1.343\nC 0.480 1.402 0.264\nH 1.141 2.117 -0.230\nH 0.505 1.664 1.328\nN 1.865 -2.044 0.076\nN 2.495 -0.032 0.203\nN 2.904 -1.292 0.163\nC 3.503 0.952 -0.176\nH 3.538 1.020 -1.264\nH 3.285 1.926 0.249\nH 4.461 0.599 0.195\n27\n56\nC -2.095 0.921 0.371\nC -2.497 -0.392 -0.309\nC 1.126 0.042 0.124\nC -1.896 -1.652 0.303\nC 0.730 -1.284 0.047\nC -0.526 -2.073 -0.208\nH -1.888 0.739 1.431\nH -2.253 -0.346 -1.375\nH -1.884 -1.556 1.393\nH -2.956 1.591 0.344\nH -3.584 -0.484 -0.251\nH -2.556 -2.493 0.078\nH -0.314 -3.066 0.192\nH -0.605 -2.205 -1.293\nC -0.923 1.668 -0.268\nH -1.073 2.738 -0.109\nH -0.946 1.516 -1.351\nC 0.484 1.395 0.263\nH 1.147 2.114 -0.223\nH 0.503 1.649 1.329\nN 1.862 -2.050 0.082\nN 2.493 -0.038 0.182\nN 2.903 -1.297 0.153\nC 3.494 0.964 -0.161\nH 3.534 1.069 -1.246\nH 3.266 1.922 0.296\nH 4.453 0.606 0.204\n27\n57\nC -2.091 0.924 0.364\nC -2.500 -0.394 -0.302\nC 1.126 0.036 0.116\nC -1.891 -1.651 0.309\nC 0.730 -1.290 0.047\nC -0.527 -2.072 -0.217\nH -1.888 0.751 1.426\nH -2.270 -0.354 -1.372\nH -1.867 -1.551 1.398\nH -2.949 1.597 0.328\nH -3.586 -0.486 -0.229\nH -2.555 -2.492 0.094\nH -0.317 -3.072 0.165\nH -0.612 -2.185 -1.304\nC -0.915 1.659 -0.280\nH -1.064 2.731 -0.135\nH -0.932 1.494 -1.361\nC 0.487 1.389 0.261\nH 1.153 2.109 -0.218\nH 0.499 1.636 1.328\nN 1.861 -2.055 0.085\nN 2.491 -0.043 0.164\nN 2.904 -1.301 0.144\nC 3.486 0.974 -0.145\nH 3.526 1.120 -1.225\nH 3.251 1.914 0.347\nH 4.447 0.611 0.209\n27\n58\nC -2.088 0.927 0.356\nC -2.504 -0.396 -0.294\nC 1.127 0.031 0.108\nC -1.887 -1.650 0.316\nC 0.731 -1.296 0.045\nC -0.529 -2.071 -0.225\nH -1.888 0.766 1.421\nH -2.289 -0.363 -1.368\nH -1.849 -1.546 1.404\nH -2.943 1.603 0.310\nH -3.588 -0.488 -0.206\nH -2.553 -2.492 0.112\nH -0.319 -3.078 0.140\nH -0.619 -2.166 -1.313\nC -0.907 1.651 -0.293\nH -1.055 2.725 -0.162\nH -0.921 1.472 -1.372\nC 0.490 1.382 0.257\nH 1.159 2.105 -0.214\nH 0.495 1.625 1.325\nN 1.862 -2.060 0.084\nN 2.491 -0.048 0.148\nN 2.905 -1.304 0.135\nC 3.480 0.984 -0.127\nH 3.514 1.174 -1.200\nH 3.242 1.902 0.403\nH 4.443 0.611 0.209\n27\n59\nC -2.085 0.931 0.348\nC -2.508 -0.398 -0.285\nC 1.128 0.025 0.100\nC -1.882 -1.649 0.323\nC 0.733 -1.302 0.041\nC -0.530 -2.070 -0.233\nH -1.887 0.782 1.415\nH -2.309 -0.372 -1.362\nH -1.830 -1.539 1.411\nH -2.938 1.610 0.293\nH -3.591 -0.490 -0.179\nH -2.550 -2.491 0.131\nH -0.321 -3.082 0.117\nH -0.628 -2.150 -1.322\nC -0.901 1.643 -0.308\nH -1.047 2.719 -0.192\nH -0.911 1.450 -1.384\nC 0.492 1.376 0.251\nH 1.164 2.100 -0.214\nH 0.490 1.615 1.321\nN 1.863 -2.065 0.081\nN 2.490 -0.052 0.135\nN 2.907 -1.307 0.126\nC 3.474 0.992 -0.108\nH 3.500 1.225 -1.174\nH 3.237 1.888 0.460\nH 4.441 0.609 0.206\n27\n60\nC -2.084 0.935 0.340\nC -2.513 -0.400 -0.275\nC 1.130 0.020 0.094\nC -1.876 -1.646 0.331\nC 0.735 -1.307 0.035\nC -0.530 -2.068 -0.241\nH -1.887 0.800 1.409\nH -2.332 -0.382 -1.356\nH -1.810 -1.532 1.418\nH -2.934 1.617 0.274\nH -3.594 -0.492 -0.150\nH -2.547 -2.490 0.152\nH -0.323 -3.085 0.096\nH -0.637 -2.135 -1.329\nC -0.896 1.635 -0.323\nH -1.040 2.713 -0.224\nH -0.902 1.425 -1.397\nC 0.494 1.371 0.245\nH 1.168 2.095 -0.215\nH 0.485 1.608 1.315\nN 1.865 -2.069 0.074\nN 2.491 -0.055 0.126\nN 2.909 -1.310 0.118\nC 3.469 0.999 -0.088\nH 3.485 1.272 -1.145\nH 3.234 1.873 0.514\nH 4.439 0.607 0.203\n27\n61\nC -2.083 0.940 0.332\nC -2.518 -0.401 -0.265\nC 1.131 0.016 0.088\nC -1.870 -1.643 0.340\nC 0.737 -1.311 0.028\nC -0.531 -2.066 -0.248\nH -1.887 0.818 1.402\nH -2.355 -0.392 -1.348\nH -1.790 -1.523 1.424\nH -2.930 1.624 0.256\nH -3.596 -0.493 -0.121\nH -2.543 -2.488 0.173\nH -0.325 -3.087 0.078\nH -0.647 -2.122 -1.336\nC -0.891 1.626 -0.339\nH -1.033 2.706 -0.256\nH -0.894 1.401 -1.410\nC 0.495 1.366 0.238\nH 1.172 2.090 -0.217\nH 0.480 1.602 1.307\nN 1.868 -2.072 0.066\nN 2.491 -0.058 0.119\nN 2.912 -1.312 0.110\nC 3.465 1.005 -0.069\nH 3.467 1.318 -1.113\nH 3.237 1.854 0.570\nH 4.440 0.603 0.194\n27\n62\nC -2.082 0.944 0.323\nC -2.523 -0.402 -0.254\nC 1.133 0.013 0.082\nC -1.864 -1.640 0.349\nC 0.739 -1.315 0.019\nC -0.532 -2.064 -0.255\nH -1.888 0.837 1.396\nH -2.379 -0.401 -1.340\nH -1.768 -1.514 1.432\nH -2.927 1.630 0.238\nH -3.599 -0.496 -0.091\nH -2.538 -2.486 0.197\nH -0.327 -3.089 0.060\nH -0.657 -2.110 -1.343\nC -0.887 1.618 -0.356\nH -1.027 2.699 -0.289\nH -0.888 1.376 -1.423\nC 0.496 1.361 0.230\nH 1.175 2.086 -0.221\nH 0.474 1.599 1.300\nN 1.870 -2.075 0.056\nN 2.492 -0.061 0.114\nN 2.914 -1.314 0.102\nC 3.462 1.009 -0.050\nH 3.450 1.360 -1.082\nH 3.240 1.835 0.622\nH 4.440 0.599 0.187\n27\n63\nC -2.082 0.949 0.315\nC -2.528 -0.404 -0.243\nC 1.135 0.009 0.077\nC -1.857 -1.636 0.358\nC 0.742 -1.318 0.009\nC -0.533 -2.062 -0.263\nH -1.889 0.857 1.389\nH -2.403 -0.411 -1.331\nH -1.745 -1.504 1.439\nH -2.925 1.636 0.218\nH -3.601 -0.498 -0.060\nH -2.532 -2.484 0.221\nH -0.328 -3.089 0.042\nH -0.668 -2.097 -1.350\nC -0.884 1.609 -0.372\nH -1.022 2.691 -0.324\nH -0.881 1.349 -1.435\nC 0.496 1.357 0.223\nH 1.177 2.082 -0.226\nH 0.468 1.596 1.291\nN 1.873 -2.078 0.044\nN 2.493 -0.063 0.111\nN 2.916 -1.316 0.095\nC 3.460 1.013 -0.030\nH 3.437 1.396 -1.051\nH 3.244 1.817 0.669\nH 4.440 0.597 0.183\n27\n64\nC -2.082 0.954 0.306\nC -2.534 -0.405 -0.231\nC 1.136 0.007 0.072\nC -1.850 -1.632 0.367\nC 0.744 -1.320 -0.001\nC -0.533 -2.058 -0.271\nH -1.891 0.876 1.382\nH -2.427 -0.421 -1.321\nH -1.723 -1.493 1.445\nH -2.923 1.642 0.199\nH -3.603 -0.500 -0.029\nH -2.526 -2.482 0.245\nH -0.330 -3.089 0.025\nH -0.679 -2.085 -1.356\nC -0.882 1.599 -0.389\nH -1.018 2.682 -0.358\nH -0.876 1.323 -1.447\nC 0.496 1.353 0.215\nH 1.178 2.079 -0.231\nH 0.462 1.594 1.283\nN 1.875 -2.080 0.033\nN 2.494 -0.065 0.108\nN 2.918 -1.317 0.088\nC 3.458 1.016 -0.011\nH 3.422 1.432 -1.018\nH 3.251 1.796 0.717\nH 4.442 0.594 0.175\n27\n65\nC -2.083 0.958 0.298\nC -2.539 -0.407 -0.219\nC 1.138 0.005 0.068\nC -1.843 -1.628 0.377\nC 0.746 -1.322 -0.011\nC -0.534 -2.055 -0.279\nH -1.892 0.896 1.375\nH -2.452 -0.432 -1.311\nH -1.699 -1.482 1.452\nH -2.922 1.647 0.180\nH -3.605 -0.502 0.003\nH -2.519 -2.479 0.271\nH -0.331 -3.089 0.006\nH -0.690 -2.072 -1.363\nC -0.879 1.590 -0.405\nH -1.013 2.673 -0.392\nH -0.871 1.296 -1.459\nC 0.496 1.350 0.207\nH 1.179 2.076 -0.236\nH 0.455 1.593 1.275\nN 1.877 -2.082 0.020\nN 2.495 -0.067 0.106\nN 2.920 -1.319 0.082\nC 3.457 1.018 0.008\nH 3.411 1.463 -0.986\nH 3.255 1.777 0.760\nH 4.443 0.592 0.173\n27\n66\nC -2.084 0.962 0.290\nC -2.545 -0.408 -0.206\nC 1.140 0.003 0.064\nC -1.835 -1.624 0.387\nC 0.748 -1.323 -0.022\nC -0.535 -2.051 -0.287\nH -1.894 0.916 1.368\nH -2.478 -0.442 -1.299\nH -1.674 -1.470 1.459\nH -2.921 1.652 0.160\nH -3.606 -0.503 0.036\nH -2.511 -2.477 0.297\nH -0.333 -3.087 -0.013\nH -0.702 -2.058 -1.370\nC -0.877 1.580 -0.422\nH -1.010 2.663 -0.428\nH -0.866 1.268 -1.471\nC 0.495 1.347 0.199\nH 1.179 2.074 -0.242\nH 0.448 1.591 1.266\nN 1.879 -2.083 0.008\nN 2.497 -0.068 0.105\nN 2.922 -1.320 0.076\nC 3.456 1.019 0.027\nH 3.404 1.488 -0.955\nH 3.258 1.760 0.799\nH 4.443 0.592 0.176\n27\n67\nC -2.085 0.967 0.281\nC -2.550 -0.410 -0.193\nC 1.142 0.001 0.059\nC -1.827 -1.619 0.396\nC 0.751 -1.324 -0.033\nC -0.536 -2.046 -0.296\nH -1.896 0.936 1.360\nH -2.504 -0.453 -1.287\nH -1.649 -1.458 1.464\nH -2.920 1.656 0.141\nH -3.607 -0.505 0.069\nH -2.502 -2.474 0.323\nH -0.334 -3.086 -0.033\nH -0.714 -2.043 -1.377\nC -0.876 1.569 -0.438\nH -1.007 2.653 -0.462\nH -0.862 1.240 -1.481\nC 0.495 1.344 0.192\nH 1.179 2.072 -0.247\nH 0.441 1.590 1.258\nN 1.881 -2.084 -0.005\nN 2.498 -0.070 0.104\nN 2.924 -1.322 0.070\nC 3.456 1.020 0.046\nH 3.396 1.513 -0.924\nH 3.261 1.741 0.836\nH 4.445 0.591 0.177\n27\n68\nC -2.086 0.970 0.273\nC -2.556 -0.411 -0.180\nC 1.144 -0.000 0.055\nC -1.819 -1.614 0.406\nC 0.753 -1.325 -0.045\nC -0.537 -2.041 -0.305\nH -1.898 0.956 1.352\nH -2.530 -0.464 -1.274\nH -1.623 -1.446 1.470\nH -2.920 1.660 0.122\nH -3.607 -0.506 0.104\nH -2.493 -2.472 0.349\nH -0.336 -3.084 -0.053\nH -0.726 -2.027 -1.384\nC -0.874 1.559 -0.454\nH -1.004 2.642 -0.498\nH -0.858 1.211 -1.492\nC 0.494 1.341 0.184\nH 1.179 2.070 -0.253\nH 0.434 1.590 1.249\nN 1.883 -2.085 -0.018\nN 2.500 -0.071 0.104\nN 2.926 -1.323 0.064\nC 3.456 1.021 0.064\nH 3.393 1.534 -0.895\nH 3.262 1.726 0.870\nH 4.445 0.590 0.184\n27\n69\nC -2.088 0.974 0.265\nC -2.562 -0.413 -0.166\nC 1.146 -0.001 0.051\nC -1.810 -1.609 0.415\nC 0.755 -1.325 -0.056\nC -0.538 -2.035 -0.315\nH -1.900 0.976 1.345\nH -2.555 -0.475 -1.260\nH -1.597 -1.434 1.475\nH -2.920 1.663 0.103\nH -3.607 -0.508 0.138\nH -2.483 -2.469 0.376\nH -0.338 -3.081 -0.075\nH -0.738 -2.009 -1.392\nC -0.873 1.548 -0.470\nH -1.002 2.630 -0.533\nH -0.855 1.182 -1.501\nC 0.493 1.338 0.176\nH 1.177 2.068 -0.260\nH 0.427 1.590 1.240\nN 1.884 -2.086 -0.031\nN 2.501 -0.072 0.104\nN 2.927 -1.324 0.058\nC 3.456 1.021 0.083\nH 3.393 1.550 -0.867\nH 3.262 1.712 0.900\nH 4.446 0.589 0.195\n27\n70\nC -2.089 0.977 0.258\nC -2.567 -0.414 -0.151\nC 1.148 -0.002 0.047\nC -1.802 -1.604 0.425\nC 0.757 -1.325 -0.068\nC -0.540 -2.029 -0.324\nH -1.901 0.995 1.337\nH -2.581 -0.486 -1.244\nH -1.572 -1.422 1.479\nH -2.920 1.665 0.085\nH -3.606 -0.508 0.173\nH -2.472 -2.467 0.401\nH -0.341 -3.078 -0.098\nH -0.750 -1.990 -1.399\nC -0.873 1.537 -0.486\nH -1.000 2.617 -0.568\nH -0.853 1.152 -1.510\nC 0.491 1.336 0.168\nH 1.176 2.066 -0.267\nH 0.420 1.590 1.231\nN 1.886 -2.086 -0.044\nN 2.502 -0.073 0.105\nN 2.929 -1.325 0.053\nC 3.457 1.021 0.101\nH 3.394 1.565 -0.840\nH 3.260 1.698 0.929\nH 4.447 0.589 0.208\n27\n71\nC -2.091 0.980 0.250\nC -2.573 -0.416 -0.136\nC 1.150 -0.002 0.043\nC -1.793 -1.600 0.434\nC 0.759 -1.324 -0.079\nC -0.541 -2.022 -0.334\nH -1.902 1.014 1.329\nH -2.607 -0.497 -1.229\nH -1.546 -1.410 1.483\nH -2.920 1.668 0.068\nH -3.606 -0.509 0.209\nH -2.461 -2.464 0.426\nH -0.343 -3.074 -0.122\nH -0.762 -1.971 -1.406\nC -0.872 1.525 -0.501\nH -0.999 2.605 -0.603\nH -0.851 1.123 -1.519\nC 0.490 1.334 0.159\nH 1.174 2.065 -0.276\nH 0.414 1.591 1.221\nN 1.887 -2.086 -0.056\nN 2.504 -0.074 0.106\nN 2.930 -1.326 0.049\nC 3.457 1.020 0.120\nH 3.397 1.577 -0.814\nH 3.257 1.686 0.956\nH 4.448 0.588 0.224\n27\n72\nC -2.092 0.983 0.244\nC -2.578 -0.417 -0.121\nC 1.152 -0.003 0.038\nC -1.784 -1.595 0.442\nC 0.761 -1.323 -0.091\nC -0.542 -2.015 -0.345\nH -1.902 1.032 1.321\nH -2.633 -0.508 -1.212\nH -1.521 -1.399 1.487\nH -2.920 1.669 0.052\nH -3.604 -0.510 0.244\nH -2.449 -2.462 0.450\nH -0.346 -3.070 -0.145\nH -0.773 -1.951 -1.413\nC -0.872 1.514 -0.517\nH -0.998 2.591 -0.638\nH -0.849 1.094 -1.527\nC 0.489 1.332 0.150\nH 1.172 2.063 -0.286\nH 0.408 1.593 1.210\nN 1.888 -2.086 -0.068\nN 2.505 -0.075 0.107\nN 2.931 -1.327 0.045\nC 3.458 1.020 0.138\nH 3.401 1.588 -0.789\nH 3.252 1.675 0.982\nH 4.448 0.587 0.242\n27\n73\nC -2.093 0.986 0.237\nC -2.583 -0.419 -0.106\nC 1.154 -0.003 0.034\nC -1.776 -1.590 0.451\nC 0.762 -1.322 -0.103\nC -0.544 -2.007 -0.355\nH -1.901 1.050 1.314\nH -2.659 -0.519 -1.194\nH -1.496 -1.389 1.490\nH -2.920 1.670 0.037\nH -3.601 -0.509 0.280\nH -2.437 -2.459 0.474\nH -0.350 -3.065 -0.170\nH -0.785 -1.930 -1.421\nC -0.873 1.502 -0.532\nH -0.998 2.577 -0.673\nH -0.848 1.064 -1.535\nC 0.488 1.330 0.140\nH 1.171 2.062 -0.296\nH 0.403 1.596 1.199\nN 1.889 -2.086 -0.080\nN 2.506 -0.076 0.108\nN 2.932 -1.328 0.041\nC 3.458 1.019 0.157\nH 3.406 1.598 -0.764\nH 3.247 1.664 1.007\nH 4.448 0.586 0.261\n27\n74\nC -2.094 0.988 0.231\nC -2.588 -0.420 -0.090\nC 1.156 -0.003 0.029\nC -1.767 -1.586 0.459\nC 0.764 -1.321 -0.115\nC -0.546 -2.000 -0.366\nH -1.899 1.067 1.306\nH -2.685 -0.529 -1.176\nH -1.471 -1.379 1.492\nH -2.920 1.671 0.023\nH -3.598 -0.509 0.317\nH -2.424 -2.457 0.496\nH -0.353 -3.060 -0.196\nH -0.797 -1.908 -1.428\nC -0.873 1.490 -0.547\nH -0.998 2.563 -0.706\nH -0.848 1.035 -1.542\nC 0.487 1.329 0.129\nH 1.169 2.060 -0.309\nH 0.399 1.599 1.187\nN 1.889 -2.086 -0.091\nN 2.507 -0.077 0.110\nN 2.933 -1.329 0.039\nC 3.458 1.018 0.176\nH 3.412 1.606 -0.740\nH 3.240 1.654 1.031\nH 4.448 0.584 0.282\n27\n75\nC -2.094 0.990 0.226\nC -2.592 -0.421 -0.074\nC 1.158 -0.003 0.024\nC -1.758 -1.582 0.466\nC 0.765 -1.320 -0.127\nC -0.547 -1.992 -0.378\nH -1.896 1.083 1.300\nH -2.710 -0.539 -1.157\nH -1.446 -1.370 1.494\nH -2.920 1.672 0.011\nH -3.594 -0.509 0.353\nH -2.411 -2.455 0.518\nH -0.357 -3.055 -0.223\nH -0.809 -1.885 -1.436\nC -0.874 1.479 -0.562\nH -0.999 2.548 -0.740\nH -0.849 1.006 -1.548\nC 0.486 1.327 0.118\nH 1.166 2.059 -0.323\nH 0.395 1.604 1.174\nN 1.890 -2.086 -0.102\nN 2.508 -0.078 0.112\nN 2.933 -1.330 0.037\nC 3.457 1.016 0.194\nH 3.418 1.613 -0.716\nH 3.233 1.645 1.053\nH 4.447 0.583 0.304\n27\n76\nC -2.095 0.991 0.222\nC -2.596 -0.422 -0.057\nC 1.159 -0.003 0.019\nC -1.749 -1.578 0.473\nC 0.767 -1.318 -0.139\nC -0.549 -1.983 -0.389\nH -1.892 1.098 1.293\nH -2.735 -0.548 -1.137\nH -1.421 -1.361 1.495\nH -2.920 1.672 0.001\nH -3.589 -0.508 0.390\nH -2.398 -2.454 0.538\nH -0.362 -3.049 -0.250\nH -0.820 -1.861 -1.443\nC -0.875 1.467 -0.576\nH -1.001 2.532 -0.773\nH -0.851 0.976 -1.554\nC 0.485 1.327 0.107\nH 1.164 2.057 -0.338\nH 0.393 1.609 1.161\nN 1.890 -2.086 -0.112\nN 2.509 -0.079 0.114\nN 2.934 -1.331 0.036\nC 3.457 1.015 0.212\nH 3.424 1.618 -0.694\nH 3.225 1.637 1.074\nH 4.446 0.581 0.327\n27\n77\nC -2.095 0.992 0.219\nC -2.600 -0.424 -0.040\nC 1.161 -0.002 0.014\nC -1.740 -1.574 0.480\nC 0.768 -1.317 -0.151\nC -0.551 -1.975 -0.401\nH -1.887 1.112 1.288\nH -2.760 -0.557 -1.116\nH -1.397 -1.354 1.496\nH -2.920 1.671 -0.007\nH -3.584 -0.507 0.428\nH -2.384 -2.453 0.557\nH -0.366 -3.043 -0.278\nH -0.832 -1.837 -1.451\nC -0.877 1.455 -0.590\nH -1.003 2.518 -0.805\nH -0.853 0.949 -1.560\nC 0.485 1.326 0.094\nH 1.161 2.055 -0.356\nH 0.391 1.616 1.146\nN 1.890 -2.085 -0.121\nN 2.510 -0.080 0.117\nN 2.934 -1.332 0.036\nC 3.457 1.013 0.230\nH 3.431 1.623 -0.672\nH 3.217 1.630 1.094\nH 4.445 0.579 0.351\n27\n78\nC -2.094 0.993 0.217\nC -2.603 -0.425 -0.023\nC 1.162 -0.001 0.008\nC -1.731 -1.572 0.486\nC 0.769 -1.315 -0.162\nC -0.553 -1.966 -0.414\nH -1.880 1.125 1.283\nH -2.784 -0.565 -1.095\nH -1.373 -1.348 1.496\nH -2.920 1.671 -0.012\nH -3.578 -0.507 0.465\nH -2.371 -2.452 0.574\nH -0.371 -3.037 -0.307\nH -0.843 -1.812 -1.459\nC -0.879 1.444 -0.603\nH -1.007 2.503 -0.834\nH -0.857 0.923 -1.565\nC 0.484 1.326 0.080\nH 1.158 2.053 -0.378\nH 0.392 1.624 1.130\nN 1.889 -2.085 -0.129\nN 2.510 -0.081 0.120\nN 2.933 -1.333 0.037\nC 3.456 1.011 0.248\nH 3.440 1.626 -0.650\nH 3.208 1.622 1.113\nH 4.443 0.577 0.376\n27\n79\nC -2.093 0.993 0.216\nC -2.606 -0.426 -0.005\nC 1.164 -0.000 0.001\nC -1.723 -1.569 0.491\nC 0.769 -1.313 -0.174\nC -0.555 -1.957 -0.427\nH -1.872 1.135 1.279\nH -2.808 -0.573 -1.072\nH -1.350 -1.344 1.495\nH -2.919 1.670 -0.013\nH -3.571 -0.506 0.503\nH -2.357 -2.453 0.589\nH -0.376 -3.029 -0.338\nH -0.853 -1.786 -1.466\nC -0.882 1.433 -0.616\nH -1.012 2.488 -0.863\nH -0.863 0.897 -1.570\nC 0.484 1.327 0.064\nH 1.156 2.051 -0.402\nH 0.394 1.634 1.112\nN 1.889 -2.085 -0.136\nN 2.510 -0.081 0.124\nN 2.932 -1.334 0.040\nC 3.455 1.009 0.266\nH 3.447 1.629 -0.630\nH 3.198 1.616 1.132\nH 4.441 0.574 0.400\n27\n80\nC -2.091 0.993 0.218\nC -2.609 -0.428 0.012\nC 1.165 0.001 -0.005\nC -1.715 -1.568 0.495\nC 0.770 -1.310 -0.186\nC -0.557 -1.948 -0.440\nH -1.861 1.143 1.278\nH -2.832 -0.579 -1.050\nH -1.329 -1.343 1.494\nH -2.918 1.669 -0.011\nH -3.563 -0.505 0.540\nH -2.344 -2.454 0.601\nH -0.381 -3.022 -0.369\nH -0.864 -1.759 -1.474\nC -0.885 1.423 -0.628\nH -1.018 2.473 -0.890\nH -0.870 0.872 -1.574\nC 0.484 1.328 0.048\nH 1.153 2.048 -0.429\nH 0.398 1.646 1.092\nN 1.887 -2.084 -0.141\nN 2.510 -0.082 0.127\nN 2.931 -1.336 0.044\nC 3.454 1.007 0.283\nH 3.454 1.631 -0.610\nH 3.189 1.610 1.149\nH 4.438 0.571 0.425\n27\n81\nC -2.088 0.992 0.221\nC -2.610 -0.429 0.030\nC 1.166 0.003 -0.013\nC -1.707 -1.568 0.498\nC 0.770 -1.307 -0.197\nC -0.559 -1.939 -0.454\nH -1.847 1.148 1.278\nH -2.853 -0.583 -1.027\nH -1.309 -1.345 1.493\nH -2.915 1.668 -0.003\nH -3.555 -0.504 0.575\nH -2.332 -2.456 0.609\nH -0.385 -3.015 -0.399\nH -0.873 -1.734 -1.482\nC -0.888 1.414 -0.639\nH -1.026 2.460 -0.914\nH -0.878 0.851 -1.578\nC 0.485 1.330 0.030\nH 1.150 2.045 -0.460\nH 0.405 1.660 1.071\nN 1.885 -2.083 -0.145\nN 2.509 -0.083 0.131\nN 2.929 -1.337 0.049\nC 3.452 1.006 0.300\nH 3.461 1.634 -0.590\nH 3.179 1.605 1.166\nH 4.435 0.569 0.449\n27\n82\nC -2.084 0.990 0.226\nC -2.611 -0.430 0.048\nC 1.166 0.005 -0.021\nC -1.700 -1.569 0.500\nC 0.770 -1.304 -0.208\nC -0.562 -1.930 -0.467\nH -1.830 1.151 1.279\nH -2.873 -0.586 -1.004\nH -1.291 -1.349 1.491\nH -2.912 1.668 0.009\nH -3.546 -0.504 0.611\nH -2.322 -2.459 0.614\nH -0.390 -3.007 -0.430\nH -0.883 -1.708 -1.490\nC -0.892 1.405 -0.649\nH -1.034 2.447 -0.937\nH -0.888 0.830 -1.580\nC 0.486 1.332 0.011\nH 1.148 2.041 -0.492\nH 0.413 1.675 1.048\nN 1.883 -2.082 -0.148\nN 2.508 -0.083 0.135\nN 2.926 -1.338 0.056\nC 3.450 1.004 0.316\nH 3.467 1.636 -0.571\nH 3.169 1.600 1.182\nH 4.432 0.567 0.472\n27\n83\nC -2.078 0.988 0.234\nC -2.612 -0.431 0.065\nC 1.167 0.007 -0.029\nC -1.694 -1.572 0.501\nC 0.769 -1.301 -0.218\nC -0.564 -1.922 -0.481\nH -1.810 1.150 1.283\nH -2.893 -0.587 -0.982\nH -1.276 -1.357 1.489\nH -2.908 1.667 0.026\nH -3.536 -0.503 0.644\nH -2.313 -2.464 0.615\nH -0.394 -2.999 -0.459\nH -0.891 -1.685 -1.498\nC -0.897 1.397 -0.658\nH -1.044 2.436 -0.955\nH -0.899 0.813 -1.583\nC 0.488 1.335 -0.010\nH 1.146 2.037 -0.528\nH 0.424 1.693 1.024\nN 1.880 -2.082 -0.148\nN 2.506 -0.083 0.138\nN 2.923 -1.339 0.064\nC 3.448 1.003 0.331\nH 3.472 1.637 -0.554\nH 3.159 1.597 1.196\nH 4.428 0.565 0.495\n27\n84\nC -2.071 0.985 0.243\nC -2.611 -0.433 0.081\nC 1.166 0.010 -0.038\nC -1.690 -1.576 0.500\nC 0.767 -1.298 -0.228\nC -0.566 -1.915 -0.494\nH -1.787 1.145 1.289\nH -2.909 -0.586 -0.962\nH -1.263 -1.369 1.486\nH -2.902 1.667 0.049\nH -3.526 -0.503 0.675\nH -2.307 -2.469 0.612\nH -0.397 -2.993 -0.486\nH -0.899 -1.666 -1.505\nC -0.902 1.393 -0.665\nH -1.056 2.429 -0.967\nH -0.912 0.804 -1.587\nC 0.490 1.339 -0.032\nH 1.143 2.033 -0.567\nH 0.437 1.712 0.997\nN 1.876 -2.081 -0.147\nN 2.504 -0.083 0.142\nN 2.919 -1.340 0.073\nC 3.445 1.002 0.345\nH 3.478 1.637 -0.539\nH 3.148 1.594 1.208\nH 4.423 0.562 0.518\n27\n85\nC -2.063 0.982 0.255\nC -2.610 -0.433 0.096\nC 1.166 0.013 -0.047\nC -1.687 -1.581 0.497\nC 0.766 -1.295 -0.237\nC -0.568 -1.909 -0.506\nH -1.761 1.136 1.296\nH -2.923 -0.582 -0.943\nH -1.254 -1.383 1.483\nH -2.894 1.668 0.077\nH -3.517 -0.503 0.703\nH -2.303 -2.475 0.605\nH -0.399 -2.987 -0.512\nH -0.906 -1.648 -1.513\nC -0.906 1.389 -0.671\nH -1.068 2.423 -0.978\nH -0.925 0.794 -1.589\nC 0.492 1.343 -0.054\nH 1.140 2.028 -0.609\nH 0.452 1.733 0.969\nN 1.872 -2.080 -0.144\nN 2.502 -0.082 0.146\nN 2.914 -1.340 0.083\nC 3.442 1.001 0.358\nH 3.484 1.636 -0.525\nH 3.137 1.593 1.218\nH 4.417 0.560 0.540\n27\n86\nC -2.054 0.979 0.268\nC -2.609 -0.434 0.110\nC 1.165 0.016 -0.056\nC -1.685 -1.586 0.494\nC 0.763 -1.291 -0.244\nC -0.571 -1.904 -0.517\nH -1.733 1.125 1.305\nH -2.936 -0.576 -0.926\nH -1.247 -1.400 1.480\nH -2.885 1.669 0.110\nH -3.508 -0.503 0.728\nH -2.302 -2.482 0.594\nH -0.401 -2.981 -0.535\nH -0.911 -1.632 -1.520\nC -0.911 1.386 -0.676\nH -1.080 2.418 -0.985\nH -0.940 0.787 -1.591\nC 0.495 1.348 -0.076\nH 1.137 2.022 -0.651\nH 0.470 1.755 0.941\nN 1.867 -2.078 -0.140\nN 2.499 -0.081 0.149\nN 2.909 -1.340 0.095\nC 3.438 1.000 0.369\nH 3.489 1.636 -0.514\nH 3.126 1.594 1.227\nH 4.412 0.559 0.561\n27\n87\nC -2.043 0.975 0.282\nC -2.607 -0.434 0.123\nC 1.164 0.019 -0.064\nC -1.684 -1.593 0.490\nC 0.761 -1.288 -0.250\nC -0.573 -1.900 -0.529\nH -1.703 1.111 1.315\nH -2.947 -0.569 -0.910\nH -1.243 -1.420 1.476\nH -2.874 1.670 0.145\nH -3.499 -0.503 0.751\nH -2.302 -2.488 0.581\nH -0.402 -2.977 -0.556\nH -0.916 -1.618 -1.528\nC -0.916 1.384 -0.679\nH -1.092 2.414 -0.991\nH -0.954 0.782 -1.592\nC 0.498 1.353 -0.098\nH 1.135 2.015 -0.692\nH 0.487 1.776 0.912\nN 1.862 -2.077 -0.134\nN 2.496 -0.080 0.153\nN 2.904 -1.340 0.107\nC 3.434 1.001 0.379\nH 3.493 1.635 -0.504\nH 3.116 1.595 1.234\nH 4.406 0.559 0.579\n27\n88\nC -2.031 0.971 0.297\nC -2.605 -0.434 0.135\nC 1.163 0.022 -0.072\nC -1.684 -1.600 0.485\nC 0.758 -1.285 -0.256\nC -0.575 -1.895 -0.539\nH -1.672 1.095 1.324\nH -2.957 -0.560 -0.894\nH -1.241 -1.440 1.472\nH -2.861 1.671 0.182\nH -3.490 -0.503 0.773\nH -2.304 -2.495 0.565\nH -0.403 -2.972 -0.577\nH -0.921 -1.605 -1.535\nC -0.920 1.382 -0.682\nH -1.104 2.411 -0.993\nH -0.968 0.778 -1.592\nC 0.501 1.357 -0.120\nH 1.133 2.007 -0.732\nH 0.504 1.797 0.883\nN 1.857 -2.076 -0.127\nN 2.492 -0.079 0.157\nN 2.898 -1.340 0.119\nC 3.430 1.001 0.388\nH 3.494 1.635 -0.496\nH 3.107 1.597 1.239\nH 4.400 0.559 0.594\n27\n89\nC -2.019 0.966 0.313\nC -2.603 -0.434 0.147\nC 1.161 0.025 -0.079\nC -1.685 -1.607 0.479\nC 0.755 -1.282 -0.260\nC -0.577 -1.892 -0.550\nH -1.640 1.078 1.335\nH -2.966 -0.551 -0.880\nH -1.240 -1.462 1.468\nH -2.848 1.673 0.220\nH -3.482 -0.503 0.793\nH -2.308 -2.502 0.548\nH -0.404 -2.967 -0.598\nH -0.924 -1.592 -1.542\nC -0.924 1.381 -0.684\nH -1.116 2.409 -0.995\nH -0.983 0.775 -1.592\nC 0.504 1.362 -0.141\nH 1.130 2.000 -0.772\nH 0.521 1.818 0.855\nN 1.852 -2.074 -0.119\nN 2.488 -0.078 0.161\nN 2.892 -1.340 0.133\nC 3.426 1.002 0.395\nH 3.494 1.635 -0.489\nH 3.099 1.599 1.245\nH 4.395 0.560 0.607\n`; 
	var energy=`0.0,0.0,0.1,0.1,0.2,0.3,0.5,0.6,0.8,1.1,1.3,1.6,2.0,2.3,2.8,3.3,3.8,4.5,5.2,5.9,6.8,7.8,8.9,10.1,11.4,12.9,14.5,16.0,17.4,18.6,19.4,19.7,19.7,19.4,18.3,16.3,13.3,9.3,4.5,-1.1,-7.3,-14.0,-20.9,-28.0,-35.0,-41.7,-47.9,-53.3,-57.8,-61.2,-63.6,-65.5,-67.0,-68.2,-69.2,-70.0,-70.8,-71.4,-72.0,-72.5,-73.0,-73.5,-73.9,-74.3,-74.7,-75.1,-75.4,-75.8,-76.1,-76.4,-76.7,-77.0,-77.2,-77.5,-77.7,-77.9,-78.1,-78.3,-78.4,-78.6,-78.7,-78.8,-79.0,-79.1,-79.2,-79.3,-79.4,-79.5,-79.6
`; 
    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(105, {x: 0, y: 0, z: 1});
    viewer.rotate(180, {vx: 0, vy: 1, vz: 0});
    viewer.setViewStyle({style: 'outline', color: 'black', width: 0.02});
    viewer.render();
	$("#D0401").css("position", "relative");
	
	var energyValues = energy.split(',');
	$('#D0401_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('D0401_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("D0401_slider").value = row;
				step_frame(document.getElementById("D0401_slider"), 'D0401');
			},
        }
    );

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

    $('#D0401_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;
    }
	#D0401_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.