# Bonding information for index 262 -- 0VA_15@O3 0VA_14@H6O 0VA_14@O6 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 262 1 8862 1 2.92 2.6691 12.453 ## Starting information for simulation # 2 262 2 885 1 2.75 2.1407 13.419 262 2 1294 1 2.89 2.0042 11.817 262 2 1298 1 3.00 2.0745 11.919 262 2 1308 1 2.72 2.5945 11.444 262 2 1309 1 2.96 2.3454 11.019 262 2 1311 1 2.70 2.8438 11.012 262 2 1312 1 2.68 3.0887 10.097 262 2 1313 1 2.82 2.8985 10.717 262 2 1314 1 2.78 2.8403 11.169 262 2 1315 1 2.73 2.8338 10.528 262 2 1316 1 2.62 2.7141 10.598 262 2 1317 1 2.93 2.7774 11.678 262 2 1318 1 2.92 2.7142 11.112 262 2 1319 1 2.90 2.8586 11.539 262 2 1320 1 2.83 3.1261 11.554 262 2 1321 1 2.86 2.3825 11.716 262 2 1322 1 2.83 2.5336 11.264 262 2 1323 1 2.99 2.6157 11.799 262 2 1324 1 2.87 2.5515 10.586 262 2 1327 1 3.00 2.7317 11.261 262 2 1331 1 2.72 2.0348 11.495 262 2 1780 1 2.78 2.3296 11.335 ## Starting information for simulation # 3 262 3 1048 1 2.89 2.8856 11.579 262 3 1981 1 2.97 2.4154 8.703 262 3 7787 1 2.92 2.4080 10.916 262 3 7964 1 2.96 2.5630 10.799 262 3 8796 1 2.91 2.6227 11.581 262 3 8797 1 2.70 2.8055 12.154 262 3 8804 1 2.83 2.1956 11.518 262 3 8806 1 2.72 2.6268 11.759 262 3 8839 1 2.81 3.0397 11.604 262 3 8926 1 2.91 2.2472 10.811 262 3 8935 1 2.96 2.8437 11.568 262 3 8936 1 2.89 2.3346 11.666 262 3 8987 1 2.82 2.7130 11.718 262 3 9013 1 2.84 2.9078 11.732 262 3 9222 1 2.77 2.8191 11.865 262 3 9224 1 2.96 2.8795 11.884 262 3 9225 1 2.77 2.1932 11.817 262 3 9227 1 2.81 2.8914 12.704 ## Starting information for simulation # 4 ## Starting information for simulation # 5 ## Starting information for simulation # 6 262 6 1716 1 2.66 2.3770 11.023 262 6 1718 1 2.74 2.7131 11.408 262 6 1719 1 2.72 2.7110 11.169 262 6 1720 1 2.97 2.6039 11.321 262 6 2806 1 2.87 2.5400 11.015 262 6 2807 1 2.73 2.4675 11.147 262 6 2841 1 2.78 3.1068 11.514 262 6 2842 1 2.83 2.5546 11.508 262 6 2843 1 2.68 2.4251 11.165 262 6 3137 1 2.94 2.6283 10.762 262 6 3139 1 2.86 2.4844 10.895 262 6 6881 1 2.98 2.0790 11.807 262 6 6882 1 2.72 2.9437 11.359 262 6 6883 1 2.83 2.4711 11.613 ## Starting information for simulation # 7 262 7 1949 1 2.70 2.3993 13.227 262 7 1950 1 2.86 2.8275 12.764 262 7 3021 1 2.69 2.6591 12.159 262 7 3024 1 2.90 2.8377 11.962 262 7 3029 1 2.70 2.8673 12.125 262 7 3030 1 2.98 2.4031 12.099 262 7 9828 1 2.79 2.5357 13.919 ## Starting information for simulation # 8 262 8 935 1 2.97 2.6601 11.254 ## Starting information for simulation # 9 262 9 380 1 2.68 2.4300 11.457 262 9 381 1 2.60 2.2513 12.120 262 9 387 1 2.86 1.8857 11.561 262 9 2326 1 2.93 2.4521 12.936 262 9 8710 1 2.89 2.0515 12.283 262 9 9517 1 2.71 2.9251 11.909 262 9 9520 1 2.84 2.3474 11.958 262 9 9521 1 2.82 1.9687 12.208 262 9 9522 1 2.82 2.1710 12.146 262 9 9523 1 2.79 2.4874 12.263 262 9 9524 1 2.75 2.9326 11.476 ## Starting information for simulation # 10 ## Starting information for simulation # 11 262 11 693 1 2.75 2.5438 12.321 262 11 1289 1 2.84 2.8190 13.004 262 11 1290 1 2.99 2.3104 13.008 262 11 1292 1 2.86 2.6010 12.694 262 11 1293 1 2.86 2.9375 12.684 262 11 1296 1 2.73 2.6410 12.919 262 11 1306 1 2.87 2.7067 12.342 262 11 1529 1 2.87 2.6664 12.649 262 11 1537 1 2.89 1.9011 13.099 262 11 1573 1 2.73 2.7094 12.290 262 11 1574 1 2.83 2.6235 12.893 262 11 1575 1 2.75 2.7782 12.793 262 11 1576 1 2.89 2.8614 12.564 262 11 1577 1 2.99 2.7074 12.294 262 11 1579 1 2.93 2.6084 12.672 262 11 1584 1 2.67 2.8398 12.630 262 11 1585 1 2.75 2.8850 12.495 262 11 1637 1 2.78 2.1667 11.996 262 11 1653 1 2.77 2.6279 12.067 262 11 1654 1 2.77 2.8731 11.943 262 11 1657 1 2.87 2.7313 11.673 262 11 1658 1 2.85 2.3319 11.434 262 11 1659 1 2.80 2.8368 11.492 262 11 1660 1 2.73 2.6243 11.543 262 11 1661 1 2.81 2.7167 11.513 262 11 1662 1 2.90 2.4582 11.509 262 11 1663 1 2.74 2.4801 11.840 262 11 1664 1 2.86 2.3604 11.644 262 11 1666 1 2.75 2.6657 11.598 262 11 1667 1 2.69 2.8275 11.759 262 11 1668 1 2.84 2.9511 11.553 262 11 1669 1 2.84 2.6351 11.450 262 11 1671 1 2.59 2.9060 12.023 262 11 1672 1 2.74 2.7903 11.285 262 11 1834 1 2.73 2.9198 12.161 262 11 1835 1 2.74 2.6734 12.286 262 11 1836 1 2.83 2.9771 12.118 262 11 1837 1 2.78 2.7794 12.374 262 11 1838 1 2.74 2.2989 12.234 262 11 1839 1 2.86 2.4085 12.223 262 11 1840 1 2.85 2.8684 12.809 262 11 1842 1 2.86 3.0507 12.266 262 11 1849 1 2.95 2.7995 11.813 262 11 1854 1 2.88 2.4612 11.994 262 11 1855 1 2.94 2.4634 12.067 262 11 1856 1 2.79 2.7502 11.828 262 11 1857 1 2.85 2.4070 12.041 262 11 1858 1 2.85 2.3649 12.023 262 11 1865 1 2.96 1.9719 11.992 262 11 1875 1 2.68 1.9112 12.062 262 11 2035 1 2.82 2.2490 12.945 262 11 4566 1 2.97 2.6294 11.212 262 11 4567 1 2.94 2.4276 11.352 ## Starting information for simulation # 12 262 12 3918 1 2.91 2.7683 11.537 262 12 3919 1 2.90 2.5948 12.032 262 12 3920 1 2.95 2.7837 11.976 262 12 4649 1 2.67 2.7428 12.514 262 12 7168 1 2.76 2.8714 12.138 262 12 7169 1 2.75 2.4834 12.077 262 12 7171 1 2.86 2.5778 12.317 262 12 7172 1 2.73 2.5780 11.754 262 12 7174 1 2.99 2.4163 11.637 262 12 7175 1 2.86 2.5198 11.330 262 12 7787 1 2.85 2.6809 12.606 262 12 8676 1 2.92 2.9722 12.703 262 12 8680 1 2.96 2.4526 12.445 ## Starting information for simulation # 13 ## Starting information for simulation # 14 262 14 1293 1 2.97 2.3693 10.481 262 14 1304 1 2.91 2.2562 10.897 262 14 1312 1 2.79 2.1058 10.389 262 14 1326 1 2.90 2.7569 10.866 262 14 1327 1 2.87 2.7103 10.500 262 14 1328 1 2.66 2.5062 10.096 262 14 1338 1 2.89 2.5765 10.442 262 14 1339 1 2.72 2.6823 10.434 262 14 1341 1 2.62 2.4349 11.175 262 14 1346 1 2.99 2.6429 10.269 262 14 1347 1 2.75 2.5264 10.189 262 14 4504 1 2.99 2.2369 12.113 262 14 6435 1 2.80 2.5135 12.901 ## Starting information for simulation # 15 ## Starting information for simulation # 16 262 16 220 1 2.74 2.6661 12.558 262 16 9174 1 2.98 2.1916 12.516 ## Starting information for simulation # 17 262 17 2427 1 2.68 2.6735 12.215 262 17 2428 1 2.85 2.6844 12.324 262 17 2429 1 2.67 3.0247 12.290 262 17 2430 1 2.94 3.0029 12.915 262 17 2431 1 2.95 2.7638 12.535 262 17 2432 1 2.89 2.7241 13.011 262 17 2433 1 2.81 2.5815 12.804 262 17 2434 1 2.94 2.8016 13.110 262 17 2435 1 2.73 2.5694 12.755 262 17 2436 1 2.97 2.5311 12.719 262 17 2938 1 2.81 2.8260 11.222 262 17 2939 1 2.77 2.4001 11.424 262 17 3843 1 3.00 2.1000 11.766 262 17 4202 1 2.99 2.5436 12.689 262 17 4204 1 2.96 2.3976 12.770 262 17 4914 1 2.82 2.8261 11.152 262 17 4946 1 2.93 2.5321 11.377 262 17 5243 1 2.86 1.8766 11.943 262 17 5264 1 2.75 2.4848 11.712 262 17 5284 1 2.79 2.8765 11.932 262 17 5285 1 2.97 2.7522 11.994 262 17 5286 1 2.96 2.4239 11.690 262 17 5292 1 2.94 2.7571 11.955 262 17 5310 1 2.89 2.5978 12.034 262 17 5311 1 2.91 3.0054 11.642 262 17 5312 1 2.98 2.1573 11.684 262 17 5313 1 2.88 2.6649 12.011 262 17 5314 1 2.87 2.8257 12.268 262 17 5315 1 2.86 2.5577 12.347 262 17 5316 1 2.97 2.5178 12.359 262 17 5317 1 2.84 2.6691 11.067 262 17 5318 1 2.80 2.9373 12.121 262 17 5320 1 2.82 2.7402 12.172 262 17 5373 1 2.89 2.5363 11.788 262 17 5374 1 2.87 2.8602 12.008 262 17 5375 1 2.87 2.9491 12.008 262 17 5378 1 2.87 2.8932 11.905 262 17 5996 1 2.95 1.9927 12.768 262 17 6426 1 2.92 2.2872 13.079 262 17 6428 1 2.87 2.4404 13.557 262 17 6574 1 2.90 1.9143 11.622 262 17 6575 1 2.86 2.7028 11.577 262 17 6576 1 2.80 2.8147 11.440 262 17 6577 1 2.91 2.7724 11.859 262 17 6582 1 2.74 2.4766 12.041 262 17 6583 1 2.59 2.8505 11.697 262 17 6593 1 2.77 2.7550 11.948 262 17 6598 1 2.80 2.7953 11.670 262 17 6601 1 2.87 2.7381 11.705 262 17 6602 1 2.76 2.8629 11.378 262 17 6604 1 2.85 2.9783 11.321 262 17 6605 1 2.98 2.6981 11.524 262 17 6606 1 2.85 2.9890 11.600 262 17 6607 1 2.87 2.7599 11.580 262 17 6613 1 2.63 3.0672 11.922 262 17 6614 1 2.77 2.6831 11.915 262 17 6615 1 2.72 2.5659 11.453 262 17 6616 1 2.61 2.9270 11.644 262 17 6617 1 2.73 2.5947 11.529 262 17 6618 1 2.90 2.7239 11.840 262 17 6621 1 2.69 2.7417 11.715 262 17 6623 1 2.90 2.8735 11.824 262 17 6624 1 2.52 2.7657 11.715 262 17 6625 1 2.72 2.9369 11.558 262 17 6626 1 2.72 2.5203 11.576 262 17 6627 1 2.77 2.5293 11.589 262 17 6628 1 2.92 2.6913 11.794 262 17 6629 1 2.70 2.7973 11.327 262 17 6630 1 2.68 2.8006 11.942 262 17 6631 1 2.87 2.1296 11.171 262 17 6632 1 2.69 2.7156 11.356 262 17 6633 1 2.93 2.4021 11.483 262 17 6635 1 2.71 2.6161 11.630 262 17 6637 1 2.96 2.6905 11.805 262 17 6638 1 2.69 2.7150 11.675 262 17 6639 1 2.86 3.0932 11.491 262 17 6640 1 2.89 2.8974 11.564 262 17 6675 1 2.91 1.9422 11.270 262 17 6677 1 2.74 3.0413 11.444 262 17 6678 1 2.66 2.5049 11.989 262 17 6679 1 2.89 2.7147 12.031 262 17 6680 1 2.76 2.4897 11.537 262 17 6682 1 2.67 2.8932 11.634 262 17 6707 1 2.89 2.3060 11.338 262 17 6708 1 2.87 2.6018 11.971 262 17 6709 1 2.99 2.4047 11.760 262 17 6712 1 2.74 2.9285 11.227 262 17 6713 1 2.90 2.8057 11.554 262 17 6714 1 2.70 2.7397 11.554 262 17 6715 1 2.70 2.5955 11.429 262 17 6716 1 2.83 2.4499 12.254 262 17 6717 1 2.64 2.9635 11.445 ## Starting information for simulation # 18 262 18 3150 1 2.73 2.2230 12.087 262 18 6626 1 2.93 2.4437 13.074 262 18 7683 1 2.86 2.4667 12.443 262 18 8585 1 2.97 2.2702 12.851 ## Starting information for simulation # 19 262 19 199 1 2.76 2.6597 12.427 262 19 5853 1 2.67 2.7753 11.697 262 19 6650 1 2.81 2.4484 11.897 262 19 6651 1 2.92 2.9101 11.900 262 19 6653 1 2.87 2.6567 11.809 262 19 6654 1 3.00 2.1571 12.310 262 19 6906 1 2.87 2.8120 12.266 262 19 6907 1 2.88 2.9033 12.478 ## Starting information for simulation # 20 262 20 3346 1 2.87 2.4238 10.871 262 20 3916 1 2.88 2.6895 11.741 262 20 3917 1 2.95 2.9043 11.660 262 20 3919 1 2.90 2.4339 12.407 262 20 3920 1 2.80 2.2582 11.495 262 20 3921 1 2.97 2.6575 12.127 262 20 3922 1 2.94 2.0597 12.265 262 20 3923 1 2.95 2.8775 11.865 262 20 3926 1 2.72 3.0402 12.329 262 20 3928 1 2.85 2.3907 12.351 262 20 3968 1 2.88 2.3492 12.384 262 20 6320 1 2.52 2.5585 12.988 262 20 6321 1 2.88 2.6010 12.239 262 20 6322 1 2.78 2.5343 13.124 262 20 6323 1 2.81 2.5073 13.050 262 20 6735 1 2.99 2.1561 12.456 ## Starting information for simulation # 21 262 21 1037 1 2.78 2.6359 10.380 262 21 1040 1 2.68 2.4593 10.034 262 21 1043 1 2.74 2.3622 9.911 262 21 1045 1 2.66 2.7109 9.938 262 21 1046 1 2.99 2.9793 10.717 262 21 1052 1 2.71 2.9088 10.466 262 21 1053 1 2.80 2.3832 11.103 262 21 1054 1 2.78 2.5651 11.537 262 21 1055 1 2.89 2.5940 11.198 262 21 1056 1 2.69 2.8943 10.712 262 21 1057 1 2.86 2.8759 10.941 262 21 1058 1 2.80 2.7655 10.825 ## Starting information for simulation # 22 262 22 715 1 2.72 2.0587 11.313 262 22 716 1 2.92 2.4669 11.675 262 22 717 1 2.73 2.7192 11.219 262 22 718 1 2.74 2.7444 11.199 262 22 728 1 2.84 2.5321 11.774 262 22 729 1 2.71 2.4976 12.560 262 22 730 1 2.83 2.7300 11.821 262 22 731 1 2.83 2.5088 11.475 262 22 733 1 2.94 2.9547 11.281 262 22 734 1 2.95 2.7054 11.399 262 22 735 1 2.74 2.4853 11.368 262 22 754 1 2.88 2.7569 12.272 262 22 755 1 2.97 2.3458 13.072 262 22 1265 1 2.69 2.5600 13.408 ## Starting information for simulation # 23 262 23 1975 1 2.95 2.5978 11.945 262 23 7625 1 2.84 2.1163 12.122 ## Starting information for simulation # 24 262 24 1253 1 2.90 2.1359 12.124 262 24 1300 1 2.58 2.9264 12.335 262 24 2161 1 2.73 2.7848 12.880 262 24 2166 1 2.88 2.6614 12.400 262 24 2184 1 2.91 2.2407 13.225 262 24 2185 1 3.00 2.1334 12.883 262 24 2240 1 2.70 2.9449 11.995 262 24 2241 1 2.71 2.5861 11.855 262 24 2294 1 2.55 2.6182 12.455 262 24 2299 1 2.83 2.8844 12.477 262 24 2300 1 2.89 2.8873 11.738 262 24 2301 1 2.87 2.8765 11.769 262 24 4333 1 2.94 2.6233 13.261 262 24 4947 1 2.77 2.9298 12.211 262 24 5016 1 2.98 2.3859 10.792 262 24 5017 1 2.92 2.8626 11.475 262 24 5027 1 2.75 2.6499 11.139 262 24 5894 1 2.83 2.4769 11.141 ## Starting information for simulation # 25 262 25 2502 1 2.65 2.9102 11.558 262 25 2503 1 2.90 2.9085 11.665 262 25 2504 1 2.75 2.9247 11.939 262 25 2505 1 2.77 2.5917 12.035 262 25 2507 1 2.78 2.9422 11.572 262 25 2508 1 2.87 2.9111 11.358 262 25 2786 1 2.81 3.0905 10.879 262 25 7855 1 2.79 2.0526 12.363 262 25 8056 1 2.81 1.9786 12.356 ## Starting information for simulation # 26 262 26 738 1 2.85 2.4951 12.361 262 26 739 1 2.83 2.9725 12.656 262 26 740 1 2.82 2.3413 12.967 262 26 746 1 2.62 2.6169 11.890 262 26 2134 1 2.87 2.3751 12.014 262 26 2135 1 2.99 2.8725 12.066 262 26 2136 1 2.87 2.9514 12.225 262 26 2137 1 2.80 2.3567 12.786 262 26 2139 1 2.79 3.0460 13.123 262 26 2140 1 2.75 2.4498 12.711 262 26 2141 1 2.97 2.6512 13.085 262 26 4185 1 2.63 2.7457 11.875 262 26 4192 1 2.83 2.9098 12.108 262 26 4193 1 2.57 2.7149 11.773 262 26 4194 1 2.85 2.9810 11.660 262 26 4195 1 2.92 2.4316 11.460 262 26 4196 1 2.80 2.8479 12.486 ## Starting information for simulation # 27 262 27 4926 1 2.94 2.4159 11.678 262 27 4927 1 2.75 3.0793 11.754 262 27 4930 1 2.67 2.8116 10.945 ## Starting information for simulation # 28 ## Starting information for simulation # 29 262 29 4483 1 2.67 2.6418 12.821 262 29 7551 1 2.52 2.7086 11.749 262 29 7552 1 2.68 2.8657 11.451 262 29 9516 1 2.98 2.4234 11.457 ## Starting information for simulation # 30 262 30 550 1 2.92 2.4894 11.751 262 30 551 1 2.71 2.4171 12.587 262 30 552 1 2.75 2.8359 12.124 262 30 553 1 2.84 2.6638 11.854 262 30 554 1 2.79 2.1914 11.442 262 30 555 1 2.72 2.7954 11.838 262 30 556 1 2.91 2.4691 11.803 262 30 5831 1 2.74 2.8779 12.251 262 30 6385 1 2.95 2.6688 12.282 262 30 7808 1 2.77 2.8726 12.700 262 30 7809 1 2.91 2.3178 12.697 262 30 7811 1 2.82 2.1563 13.140 262 30 9636 1 2.84 2.8999 12.545 262 30 9638 1 2.64 2.9116 12.520 262 30 9639 1 2.96 1.8989 11.871 262 30 9640 1 2.63 2.8141 12.432 ## Starting information for simulation # 31 ## Starting information for simulation # 32 262 32 5983 1 2.83 2.6259 12.897 262 32 5984 1 2.97 2.6860 11.506 262 32 7948 1 2.86 2.8265 12.312 262 32 7949 1 2.79 2.6075 12.390 262 32 7951 1 3.00 3.0189 11.866 262 32 8095 1 2.77 2.9566 12.318 262 32 8096 1 2.63 2.6686 12.375 262 32 8097 1 2.64 2.7097 11.977 262 32 8100 1 2.68 2.9087 12.098 262 32 8106 1 2.87 2.7102 13.172 262 32 8107 1 2.80 2.5276 12.670 262 32 8110 1 2.98 2.8991 12.740 262 32 8853 1 2.76 2.4387 12.673 262 32 8856 1 2.77 2.9422 12.065 262 32 8861 1 2.75 2.8329 11.913 262 32 8863 1 2.78 3.0000 12.709 262 32 8864 1 2.88 2.9526 12.438 262 32 8867 1 2.69 2.7873 11.434