# Bonding information for index 63 -- 0VA_12@O6 0VA_14@H3O 0VA_14@O3 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 63 1 1844 1 2.99 1.8098 11.510 63 1 1873 1 2.84 2.7547 11.715 63 1 1875 1 2.89 2.9779 11.711 63 1 1876 1 2.79 2.9336 11.813 63 1 1889 1 2.89 2.2614 11.856 63 1 1913 1 2.93 2.3190 11.421 63 1 1922 1 2.90 3.0624 11.641 63 1 2299 1 2.75 2.8824 11.433 63 1 2300 1 2.87 2.6408 11.591 63 1 2301 1 2.57 2.8676 11.659 63 1 2308 1 2.83 2.3733 11.876 63 1 2448 1 2.81 2.6326 11.644 63 1 2449 1 2.74 2.7017 11.568 63 1 2450 1 2.75 2.5124 11.657 63 1 2454 1 2.82 3.0222 11.653 63 1 2457 1 2.71 2.9770 11.899 63 1 2458 1 2.79 2.8028 11.970 63 1 2561 1 2.68 2.6502 11.668 63 1 2562 1 2.67 3.0716 11.632 63 1 2563 1 2.70 2.7381 11.880 63 1 2587 1 2.73 2.8798 11.973 63 1 2588 1 2.73 2.6679 11.810 63 1 2589 1 2.60 2.5856 11.905 63 1 2590 1 2.78 2.6308 11.828 63 1 2655 1 2.75 2.2542 11.839 63 1 2657 1 2.93 2.0984 11.407 63 1 2658 1 2.82 2.6094 11.878 63 1 2659 1 2.82 2.3487 11.771 63 1 2661 1 2.94 2.2332 12.140 63 1 2664 1 2.73 2.8461 11.892 63 1 2682 1 2.82 2.1777 11.639 63 1 2687 1 2.83 2.7918 11.833 63 1 2802 1 2.83 2.9422 11.631 63 1 2803 1 2.76 2.9761 11.422 63 1 2804 1 2.75 2.7038 11.414 63 1 2805 1 2.64 3.0124 11.498 63 1 3101 1 2.71 2.5433 11.279 63 1 3688 1 2.87 2.6841 11.213 63 1 3705 1 2.89 2.8758 10.976 63 1 3706 1 2.75 2.5990 11.023 63 1 3736 1 2.62 2.3000 10.657 63 1 3908 1 2.94 1.8421 11.170 63 1 3909 1 2.82 2.7310 11.336 63 1 3946 1 2.92 1.8656 10.792 63 1 3947 1 2.93 2.2735 11.276 63 1 4172 1 2.90 2.4668 10.799 63 1 4187 1 2.96 2.3901 11.569 63 1 4251 1 2.69 2.4549 12.053 63 1 4363 1 2.94 2.3796 11.462 63 1 4364 1 2.79 2.6001 11.233 63 1 4365 1 2.94 2.9848 11.379 63 1 4366 1 2.90 2.9975 11.165 63 1 4428 1 2.92 2.5457 11.510 63 1 4430 1 2.81 2.5365 11.436 63 1 4431 1 2.74 3.0000 11.640 63 1 4640 1 2.74 2.8245 11.622 63 1 4698 1 2.99 2.7543 11.958 63 1 4699 1 2.98 2.8715 12.069 63 1 4704 1 2.99 2.3603 11.808 63 1 4708 1 2.89 2.2531 11.683 63 1 4709 1 3.00 2.4886 12.418 63 1 4740 1 2.75 2.9936 11.376 63 1 4944 1 2.91 2.9371 11.753 63 1 4945 1 2.66 3.0012 11.384 63 1 5005 1 2.87 2.6954 11.778 ## Starting information for simulation # 2 63 2 8 1 2.68 2.7437 11.146 63 2 9 1 2.76 2.7063 10.772 63 2 10 1 2.74 2.7845 11.337 63 2 15 1 2.86 1.9425 10.611 63 2 16 1 2.93 2.3832 11.043 63 2 26 1 2.79 2.7598 11.009 63 2 27 1 2.71 2.0528 11.160 63 2 28 1 2.76 2.7176 11.177 63 2 29 1 2.80 2.4900 11.348 63 2 31 1 2.83 2.0622 11.408 63 2 53 1 2.84 2.1692 10.357 63 2 61 1 2.88 2.6731 11.201 63 2 62 1 2.73 2.5993 11.517 63 2 74 1 2.94 1.9900 10.561 63 2 109 1 2.91 2.1585 11.269 63 2 110 1 2.95 1.9848 11.367 63 2 130 1 2.75 2.3634 11.173 63 2 132 1 2.87 1.8031 11.197 63 2 133 1 2.57 2.4757 10.938 63 2 141 1 2.77 2.1924 11.364 63 2 142 1 2.92 2.1806 11.181 63 2 143 1 2.92 1.8422 11.243 63 2 147 1 2.92 1.8608 11.989 63 2 148 1 2.98 2.2557 10.676 63 2 149 1 2.94 2.6695 10.749 63 2 155 1 2.98 1.9506 11.115 63 2 177 1 2.89 2.7996 11.189 63 2 178 1 2.99 2.7519 11.909 63 2 179 1 2.75 2.5924 11.812 63 2 183 1 2.85 1.8634 12.387 63 2 184 1 2.83 2.4531 11.856 63 2 190 1 2.86 2.2289 12.283 63 2 192 1 2.96 2.3274 12.270 63 2 195 1 2.92 2.4405 12.399 63 2 198 1 2.90 2.9731 12.324 63 2 218 1 2.85 2.6441 11.872 63 2 5057 1 2.75 2.9503 11.264 63 2 5520 1 2.76 2.9180 11.030 63 2 5538 1 2.70 2.7663 11.365 63 2 5540 1 2.82 2.8652 11.343 63 2 5541 1 2.90 2.9033 11.944 63 2 5542 1 2.68 2.6536 11.434 63 2 5543 1 2.94 2.6991 10.624 63 2 5544 1 2.71 2.9796 11.520 63 2 5545 1 2.65 3.0141 11.287 63 2 5546 1 2.95 3.0266 11.292 63 2 5569 1 2.78 2.9100 11.684 63 2 5776 1 2.67 2.9912 11.041 63 2 5778 1 2.76 2.9354 11.182 63 2 5925 1 2.76 2.3068 11.536 63 2 5934 1 2.99 2.7741 11.454 63 2 6148 1 2.95 2.7783 11.942 63 2 6149 1 2.95 2.7702 11.952 63 2 6211 1 2.75 2.3820 11.609 63 2 9770 1 2.99 2.7456 11.623 63 2 9771 1 2.60 2.7887 12.673 ## Starting information for simulation # 3 63 3 2251 1 2.79 2.3940 11.568 63 3 3047 1 2.75 2.7168 12.173 63 3 3048 1 2.85 2.9414 11.920 63 3 3049 1 2.88 2.9309 10.916 63 3 3196 1 2.85 2.6285 10.969 ## Starting information for simulation # 4 ## Starting information for simulation # 5 63 5 4616 1 2.86 2.5650 12.192 63 5 4617 1 2.83 2.8259 12.011 63 5 4667 1 2.71 2.2647 12.298 63 5 4680 1 3.00 2.5652 11.694 63 5 4702 1 2.79 2.8084 11.983 63 5 4751 1 2.75 2.2076 11.837 63 5 4752 1 2.63 3.0672 11.656 63 5 4785 1 2.96 2.0292 12.009 63 5 4786 1 2.94 2.6050 12.367 63 5 4787 1 2.97 3.0570 12.594 63 5 4810 1 2.94 2.0033 12.326 63 5 4811 1 2.89 2.3454 12.421 63 5 4815 1 2.85 2.5913 11.978 63 5 4817 1 2.98 2.1602 11.738 63 5 4866 1 2.68 2.8015 12.292 63 5 4867 1 2.77 2.7494 11.966 63 5 4868 1 2.94 2.5841 12.091 63 5 4897 1 2.78 2.6208 12.417 63 5 4916 1 2.82 2.7052 12.483 63 5 4936 1 2.93 2.1744 12.573 63 5 4942 1 2.99 2.8510 12.230 63 5 4946 1 2.84 2.6227 12.050 63 5 4989 1 2.76 2.7249 12.224 63 5 5004 1 2.91 2.9554 12.063 63 5 5007 1 2.87 2.8416 11.972 63 5 5022 1 2.92 2.8018 11.990 63 5 5066 1 2.74 2.6652 11.301 63 5 5067 1 2.88 3.0139 12.309 63 5 5098 1 2.93 1.8316 10.679 63 5 5103 1 2.95 2.0079 11.441 63 5 5121 1 2.95 2.2364 11.777 63 5 5202 1 2.97 2.3788 12.327 63 5 5203 1 2.73 2.8193 12.493 63 5 5253 1 2.82 2.9859 12.396 63 5 5254 1 2.74 3.0429 12.483 63 5 5255 1 2.91 3.0146 12.588 63 5 5256 1 2.81 2.8308 12.677 63 5 5258 1 2.63 2.9324 12.558 63 5 5401 1 2.89 2.7552 12.030 63 5 5402 1 2.77 2.8350 11.597 63 5 5477 1 2.78 2.0585 12.173 63 5 5480 1 2.98 2.2873 11.919 63 5 5498 1 2.97 2.8903 12.215 63 5 5548 1 2.79 2.7206 12.281 63 5 5637 1 2.81 2.9098 12.035 63 5 5638 1 2.71 2.6911 12.160 63 5 5639 1 2.96 2.8905 11.439 63 5 5640 1 2.78 2.9447 11.701 63 5 5643 1 2.85 2.9066 12.086 63 5 5666 1 2.74 2.9106 11.817 63 5 5669 1 2.90 2.4434 11.359 63 5 5698 1 2.86 2.7562 11.498 63 5 5710 1 2.97 1.8366 11.996 63 5 6081 1 2.83 2.8933 10.595 63 5 6082 1 2.86 2.4906 11.043 63 5 6083 1 2.95 2.8543 10.621 63 5 6174 1 2.85 2.3325 11.316 63 5 6175 1 2.90 2.3045 11.166 63 5 6176 1 2.73 2.5361 10.987 63 5 6177 1 2.92 2.7523 10.945 63 5 6178 1 2.69 2.9312 11.014 63 5 6179 1 2.79 2.4566 11.304 63 5 6186 1 2.82 2.3436 11.619 63 5 6223 1 2.97 2.2919 11.635 63 5 6225 1 2.86 2.6496 11.791 63 5 6567 1 2.65 2.6490 11.597 63 5 6568 1 2.97 3.0203 11.691 63 5 6771 1 2.70 3.0743 11.810 63 5 6772 1 2.95 3.0232 11.805 63 5 6902 1 2.78 2.6974 11.026 63 5 6903 1 2.74 2.5356 10.761 63 5 6904 1 2.80 2.5922 10.939 63 5 7180 1 2.86 2.9941 11.643 63 5 7181 1 2.80 2.7369 11.850 63 5 7211 1 2.69 2.6634 11.664 63 5 7212 1 2.61 2.8826 11.822 63 5 7214 1 2.78 2.8914 11.643 63 5 7265 1 2.89 2.5019 11.467 63 5 7266 1 2.64 2.9329 11.534 63 5 7267 1 2.76 2.8502 11.304 63 5 7268 1 2.73 2.8528 11.416 63 5 7272 1 2.84 2.8366 11.857 63 5 7273 1 2.95 2.6873 11.777 63 5 7343 1 2.92 2.1810 11.700 63 5 7344 1 2.89 2.3942 11.674 63 5 7346 1 2.64 2.7742 11.597 63 5 7348 1 2.90 2.2440 11.305 63 5 7349 1 2.86 2.7419 11.773 63 5 7350 1 2.81 2.7268 11.369 63 5 7352 1 2.64 3.0343 11.484 63 5 7450 1 2.94 2.1057 11.453 63 5 7457 1 2.98 2.6207 11.593 63 5 7460 1 2.69 2.6407 11.931 63 5 7461 1 2.80 2.9942 11.779 63 5 7462 1 2.65 3.1106 12.004 63 5 7463 1 2.98 2.7471 11.766 63 5 7481 1 2.81 2.3529 11.720 63 5 7482 1 2.77 2.5651 11.625 63 5 7483 1 2.70 2.9791 11.486 63 5 7484 1 2.88 2.9856 11.571 63 5 7486 1 2.96 2.7458 11.572 63 5 7575 1 2.82 1.9294 11.744 63 5 7581 1 2.93 2.8005 12.316 63 5 7582 1 2.89 2.4890 12.031 63 5 7669 1 2.90 2.5081 11.430 ## Starting information for simulation # 6 63 6 3996 1 2.73 2.4972 12.363 63 6 3997 1 2.84 2.6513 12.252 63 6 3998 1 2.73 2.6404 12.135 63 6 3999 1 2.70 2.9205 12.063 63 6 4000 1 2.65 3.0973 12.769 63 6 4032 1 2.94 2.3430 11.701 63 6 4034 1 2.70 2.9424 11.689 63 6 4035 1 2.99 2.2980 11.885 63 6 4036 1 2.95 1.7783 11.844 63 6 4042 1 2.72 2.7713 12.304 63 6 5632 1 2.73 1.8164 11.657 63 6 5633 1 2.76 2.2012 11.699 63 6 5636 1 2.90 2.7773 11.921 63 6 5699 1 2.81 1.9979 11.911 63 6 5722 1 2.64 2.9003 11.785 63 6 6255 1 2.59 2.9686 11.332 63 6 6265 1 2.70 3.0318 11.881 63 6 6266 1 2.87 2.2397 11.588 63 6 6479 1 2.91 2.6119 10.586 63 6 6480 1 2.56 2.7952 11.147 63 6 6481 1 2.88 2.7407 11.249 63 6 6483 1 2.78 2.6235 10.543 63 6 6484 1 2.91 2.2994 11.091 63 6 6697 1 2.89 2.6809 11.436 63 6 6698 1 2.75 2.2362 11.305 ## Starting information for simulation # 7 ## Starting information for simulation # 8 63 8 1260 1 2.69 3.1039 11.820 63 8 1461 1 2.96 2.4657 11.268 63 8 1537 1 2.78 2.7796 11.121 63 8 1579 1 2.74 1.8103 10.426 63 8 1598 1 2.89 2.5084 11.858 63 8 1704 1 2.78 3.0653 11.018 63 8 1723 1 2.98 2.4459 11.483 63 8 1732 1 2.70 2.7743 11.217 63 8 1733 1 2.99 2.8161 11.731 63 8 1735 1 2.70 2.9832 11.532 63 8 1736 1 2.67 2.8682 11.352 63 8 1737 1 2.78 2.3446 11.281 63 8 1738 1 2.80 2.9923 11.221 63 8 1739 1 2.88 2.6817 11.337 63 8 1740 1 2.65 2.0570 11.825 63 8 1813 1 2.66 2.3674 10.940 63 8 1814 1 2.60 2.6524 11.352 63 8 1815 1 2.63 2.7512 11.584 63 8 1824 1 2.67 3.0156 11.527 63 8 1825 1 2.78 3.0104 11.146 63 8 1826 1 2.68 2.7574 11.801 63 8 1828 1 2.98 2.9145 12.102 63 8 1829 1 2.85 3.0037 11.965 ## Starting information for simulation # 9 63 9 4936 1 2.96 2.7384 11.698 63 9 4937 1 2.76 2.4086 11.766 63 9 5052 1 2.86 3.0075 11.181 63 9 5115 1 2.97 2.6905 11.965 ## Starting information for simulation # 10 63 10 9075 1 2.91 3.0641 11.186 63 10 9076 1 2.74 2.9358 11.425 63 10 9123 1 2.89 2.4634 11.650 63 10 9131 1 2.93 2.2574 11.836 63 10 9137 1 2.75 2.3952 10.912 ## Starting information for simulation # 11 63 11 4147 1 2.86 2.2973 12.015 63 11 4205 1 2.87 2.7551 10.864 63 11 4206 1 2.72 2.7805 11.352 63 11 4207 1 2.86 1.7614 11.217 63 11 4208 1 2.91 2.7517 11.100 63 11 4211 1 2.94 2.6172 11.262 63 11 4212 1 2.65 2.8862 11.717 63 11 4213 1 2.93 2.5104 10.193 63 11 4260 1 2.92 2.6939 10.999 63 11 7838 1 2.96 1.7795 11.908 ## Starting information for simulation # 12 ## Starting information for simulation # 13 63 13 6378 1 2.92 2.8299 11.859 63 13 6638 1 2.89 2.2670 11.575 63 13 6639 1 2.95 2.3199 11.775 63 13 6643 1 2.68 2.8386 11.528 63 13 6644 1 2.78 2.7514 11.964 63 13 6647 1 2.92 2.7837 11.590 63 13 6685 1 2.95 2.5297 11.614 63 13 6812 1 2.63 2.5997 10.982 63 13 6813 1 2.80 3.0083 11.137 63 13 6814 1 2.79 2.7833 11.169 63 13 7086 1 2.97 2.1016 11.470 ## Starting information for simulation # 14 63 14 2344 1 2.87 2.0245 11.556 63 14 2346 1 2.96 2.8386 12.041 63 14 2359 1 2.70 2.2789 11.695 63 14 2360 1 2.78 2.7457 12.311 63 14 2361 1 2.78 2.7818 12.263 63 14 2362 1 2.78 2.8658 11.667 63 14 2363 1 2.79 2.8589 12.176 63 14 2364 1 2.87 2.7944 11.481 63 14 2365 1 2.94 2.9833 11.663 63 14 2367 1 2.76 3.0143 11.836 63 14 2369 1 2.82 3.0663 11.783 63 14 2371 1 2.75 2.8734 12.032 63 14 2373 1 2.89 3.0599 11.631 63 14 7583 1 2.86 2.8210 11.344 63 14 7585 1 2.80 2.8106 11.317 63 14 7587 1 2.75 2.2313 10.899 63 14 7588 1 2.74 3.0515 10.879 63 14 7619 1 2.84 2.6857 11.718 63 14 7622 1 2.79 1.9368 11.308 63 14 7623 1 2.85 2.5361 11.585 63 14 7712 1 2.74 2.9309 11.953 63 14 7713 1 2.76 2.7265 11.340 63 14 7753 1 2.77 2.4369 11.534 63 14 7754 1 2.81 3.0679 11.647 63 14 7756 1 2.85 2.3515 11.377 63 14 7836 1 2.83 1.8339 11.555 63 14 7931 1 2.76 2.8555 11.887 63 14 7933 1 2.84 2.7656 11.872 63 14 7934 1 2.82 2.6898 11.355 63 14 7936 1 2.70 2.5333 11.306 63 14 7937 1 2.63 2.8422 11.501 63 14 7938 1 2.57 3.0735 11.601 63 14 7941 1 2.72 2.9561 11.419 63 14 7942 1 2.91 2.7491 12.118 63 14 8231 1 2.76 1.8614 11.328 63 14 8235 1 2.96 1.8646 11.921 63 14 8237 1 2.92 2.2432 11.635 63 14 8243 1 2.73 1.8914 11.724 63 14 8245 1 2.77 2.5336 10.986 63 14 8247 1 2.90 2.2851 10.848 63 14 8248 1 2.78 2.1781 11.238 63 14 8249 1 2.86 1.9099 11.576 63 14 8271 1 3.00 1.9282 11.231 63 14 8272 1 2.96 1.7824 11.261 63 14 8284 1 2.91 2.1509 11.550 63 14 8285 1 2.84 1.8757 11.076 63 14 8290 1 2.67 1.9858 11.153 63 14 8293 1 2.72 2.3567 11.044 63 14 8307 1 2.98 1.9061 10.776 63 14 8341 1 2.77 2.2842 11.086 63 14 8370 1 2.90 2.2035 11.101 63 14 8372 1 2.78 2.1476 11.642 63 14 8377 1 2.84 2.2105 10.760 63 14 8379 1 2.95 2.1673 10.873 63 14 8386 1 2.79 2.4130 10.853 63 14 8388 1 2.71 2.7928 10.651 63 14 8389 1 2.90 2.3534 10.155 63 14 8390 1 2.68 2.3035 9.951 63 14 8475 1 2.70 2.2205 11.556 63 14 8477 1 2.86 2.0412 10.895 63 14 8487 1 2.81 2.9305 10.784 63 14 8525 1 2.93 2.6959 11.500 63 14 8529 1 2.89 2.0785 10.839 63 14 8552 1 2.69 2.8867 10.991 63 14 8592 1 2.89 1.9208 11.213 63 14 8593 1 2.79 2.0606 11.223 63 14 8598 1 2.84 1.8057 11.648 63 14 8599 1 2.76 2.8727 10.909 63 14 8600 1 2.80 2.2600 10.952 63 14 8604 1 2.76 1.8770 11.223 63 14 9128 1 2.72 3.0554 11.311 63 14 9228 1 2.81 2.4073 10.811 ## Starting information for simulation # 15 63 15 822 1 2.86 1.9585 14.001 63 15 5998 1 2.78 2.9833 13.594 63 15 5999 1 2.95 2.6681 14.079 63 15 6000 1 2.96 2.7491 13.761 63 15 6001 1 2.98 1.8153 13.508 63 15 7366 1 2.81 3.0117 13.003 63 15 7377 1 2.95 2.9917 13.646 63 15 7408 1 2.99 2.6538 13.759 63 15 7417 1 2.88 2.8237 14.208 63 15 8994 1 2.84 2.5533 12.560 ## Starting information for simulation # 16 63 16 3475 1 2.93 2.1667 11.304 63 16 3476 1 2.83 2.7253 11.734 63 16 3477 1 2.88 2.0141 11.404 63 16 3481 1 2.90 2.4849 11.200 63 16 3485 1 2.92 2.4617 11.966 63 16 3486 1 2.78 2.7084 11.876 63 16 3489 1 2.99 2.6232 11.610 63 16 3492 1 2.72 2.6404 11.565 63 16 3495 1 2.95 2.0601 11.931 63 16 3631 1 2.70 2.7153 11.206 63 16 3632 1 2.92 2.6234 11.139 63 16 3637 1 2.85 2.5736 10.953 63 16 3639 1 2.74 2.5630 12.019 ## Starting information for simulation # 17 ## Starting information for simulation # 18 63 18 1253 1 2.65 2.9392 11.319 63 18 1254 1 2.62 2.5226 10.808 63 18 1255 1 2.88 2.2246 10.966 63 18 1256 1 2.71 3.0398 11.073 63 18 1260 1 2.80 3.0636 11.540 63 18 1272 1 2.86 2.9275 11.196 63 18 1273 1 2.88 2.9217 11.269 63 18 1275 1 2.75 2.4354 11.004 ## Starting information for simulation # 19 ## Starting information for simulation # 20 ## Starting information for simulation # 21 ## Starting information for simulation # 22 63 22 3993 1 2.96 2.4676 11.516 63 22 3999 1 2.86 2.5110 11.631 63 22 4042 1 2.76 2.4528 11.053 63 22 4043 1 2.80 3.0236 10.345 63 22 4066 1 2.91 2.8268 10.503 63 22 4121 1 2.80 3.0711 11.349 63 22 4124 1 2.68 2.8073 11.379 63 22 4125 1 2.81 2.6242 11.194 63 22 4127 1 2.99 2.4987 11.163 63 22 4136 1 2.88 2.2167 10.397 63 22 5076 1 2.76 3.0490 10.925 63 22 5077 1 2.93 2.5587 11.383 63 22 5296 1 2.77 2.7225 11.399 63 22 5298 1 2.83 2.1199 11.764 63 22 5805 1 2.74 2.3915 11.262 63 22 5960 1 2.69 3.0228 11.880 63 22 6144 1 2.76 2.6845 11.316 63 22 6145 1 2.85 2.2530 11.789 63 22 6146 1 2.79 2.9139 11.888 ## Starting information for simulation # 23 ## Starting information for simulation # 24 ## Starting information for simulation # 25 63 25 5115 1 2.82 3.0036 11.689 63 25 5116 1 2.80 2.8011 11.453 63 25 5117 1 2.68 3.0410 11.478 63 25 5174 1 2.96 2.1400 10.743 63 25 5175 1 2.93 2.0320 10.270 63 25 5315 1 2.93 1.8292 10.840 63 25 5323 1 2.93 2.2971 10.839 ## Starting information for simulation # 26 ## Starting information for simulation # 27 ## Starting information for simulation # 28 ## Starting information for simulation # 29 ## Starting information for simulation # 30 ## Starting information for simulation # 31 ## Starting information for simulation # 32