# Bonding information for index 255 -- 0VA_15@O3 0VA_12@H3O 0VA_12@O3 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 ## Starting information for simulation # 2 ## Starting information for simulation # 3 ## Starting information for simulation # 4 ## Starting information for simulation # 5 ## Starting information for simulation # 6 ## Starting information for simulation # 7 255 7 4560 1 2.94 2.4114 10.669 255 7 4576 1 2.96 2.6781 10.718 ## Starting information for simulation # 8 ## Starting information for simulation # 9 ## Starting information for simulation # 10 255 10 4836 1 2.84 2.7794 11.563 255 10 5846 1 2.91 2.7948 11.636 255 10 5886 1 2.82 2.4721 11.911 255 10 5919 1 2.83 2.5021 11.927 255 10 5921 1 2.71 2.4150 12.666 255 10 5922 1 2.99 2.6312 12.254 255 10 5923 1 2.95 2.6193 12.175 255 10 5933 1 2.81 2.3679 11.978 ## Starting information for simulation # 11 ## Starting information for simulation # 12 255 12 833 1 2.83 2.7234 12.409 255 12 834 1 2.98 2.7231 12.908 255 12 835 1 2.90 2.9831 12.557 255 12 836 1 2.97 2.6612 12.848 255 12 837 1 2.87 3.0159 12.613 ## Starting information for simulation # 13 255 13 1094 1 2.98 2.9124 12.248 255 13 1103 1 2.79 2.7444 11.958 255 13 1118 1 2.78 2.4022 11.686 255 13 1207 1 2.80 2.1880 12.213 255 13 1246 1 2.85 2.4285 11.850 255 13 1250 1 2.82 2.7196 11.890 255 13 1262 1 2.87 2.6793 11.886 255 13 1263 1 2.74 2.7117 11.900 255 13 1621 1 2.81 2.6663 11.717 255 13 1622 1 2.93 2.4555 11.573 255 13 1626 1 2.76 2.5766 11.687 255 13 1627 1 2.89 2.6777 12.072 255 13 1629 1 2.95 2.8477 11.793 255 13 1636 1 2.81 2.3316 11.621 ## Starting information for simulation # 14 ## Starting information for simulation # 15 ## Starting information for simulation # 16 255 16 4975 1 2.88 2.7164 12.174 255 16 5104 1 2.88 2.5635 11.937 255 16 5369 1 2.79 2.7447 12.488 255 16 5379 1 2.88 2.3624 11.646 255 16 5450 1 2.92 2.2781 11.842 255 16 5457 1 2.89 1.8523 11.757 255 16 5464 1 2.87 3.0301 11.586 255 16 5491 1 2.84 2.5901 11.757 255 16 5521 1 2.94 2.4536 11.787 255 16 5541 1 2.71 2.6715 11.718 255 16 5573 1 2.84 2.1752 12.056 255 16 5580 1 2.79 2.4713 11.346 255 16 5590 1 2.98 2.9410 11.846 255 16 5617 1 2.66 2.7168 11.946 255 16 5620 1 2.99 2.3555 11.766 255 16 5716 1 2.80 2.6169 11.638 255 16 5750 1 2.90 2.7671 11.585 255 16 5768 1 2.86 1.7739 11.727 255 16 5770 1 3.00 2.5970 12.299 255 16 5811 1 2.97 2.5767 11.244 255 16 5812 1 2.73 2.6851 11.693 255 16 5818 1 2.99 2.5186 11.616 255 16 6137 1 2.83 2.3080 12.130 255 16 6181 1 2.68 2.6173 11.597 255 16 6194 1 2.88 2.6625 12.030 255 16 6202 1 2.99 2.3622 11.804 255 16 6203 1 2.97 2.3046 11.942 255 16 6205 1 3.00 2.1053 12.215 255 16 6209 1 2.88 2.4786 11.577 255 16 6214 1 2.97 2.4267 11.800 255 16 6221 1 2.96 2.2202 11.590 255 16 6222 1 2.90 2.2472 12.359 255 16 6240 1 2.66 2.3119 11.860 255 16 6242 1 2.91 3.0567 12.426 255 16 6244 1 2.82 2.3436 11.783 255 16 6246 1 2.83 2.7381 12.144 255 16 6261 1 2.85 2.7403 11.591 255 16 6310 1 2.95 2.2275 11.223 255 16 6324 1 2.89 2.4656 11.819 255 16 6373 1 2.87 2.2361 12.051 255 16 6375 1 2.81 2.7393 12.563 255 16 6577 1 2.69 2.8174 12.580 255 16 7497 1 3.00 2.7730 12.138 255 16 7523 1 2.73 2.8753 11.958 255 16 7926 1 2.87 2.3521 10.944 255 16 7966 1 2.81 2.5419 12.050 255 16 8017 1 2.92 2.5189 11.480 255 16 8031 1 2.97 2.6073 11.603 ## Starting information for simulation # 17 ## Starting information for simulation # 18 ## Starting information for simulation # 19 ## Starting information for simulation # 20 ## Starting information for simulation # 21 ## Starting information for simulation # 22 ## Starting information for simulation # 23 ## Starting information for simulation # 24 ## Starting information for simulation # 25 255 25 1442 1 2.94 2.8767 12.069 255 25 1699 1 2.94 2.3122 11.728 255 25 1706 1 2.88 1.7837 12.055 255 25 1732 1 2.88 2.4664 11.651 255 25 1756 1 2.95 2.3313 11.929 255 25 1805 1 2.98 2.1928 12.150 255 25 1821 1 2.94 2.1525 11.941 ## Starting information for simulation # 26 ## Starting information for simulation # 27 255 27 5654 1 2.64 2.4596 11.517 255 27 5655 1 2.93 2.5493 12.327 255 27 5696 1 2.90 2.8987 12.084 ## Starting information for simulation # 28 255 28 5465 1 2.68 2.6523 12.744 255 28 5752 1 2.98 1.7879 11.478 255 28 5761 1 2.86 2.6014 11.917 255 28 5762 1 2.89 2.5134 11.467 255 28 5768 1 2.93 2.0732 11.404 255 28 5776 1 2.84 2.7645 11.803 255 28 6223 1 2.95 2.3532 11.815 255 28 6227 1 2.98 2.9360 12.228 255 28 6229 1 2.96 2.7566 12.284 255 28 6236 1 2.72 2.4124 12.102 255 28 6241 1 2.95 2.3545 12.119 255 28 6249 1 2.96 2.1824 11.821 255 28 6250 1 2.98 2.2962 12.410 255 28 6272 1 2.96 2.3540 12.195 255 28 6275 1 3.00 2.3277 11.901 255 28 6278 1 2.91 2.2732 12.148 255 28 6282 1 2.82 2.9186 11.610 255 28 6332 1 2.80 2.5384 11.821 255 28 6367 1 2.97 2.5571 11.619 255 28 6368 1 2.78 2.8133 12.007 255 28 6418 1 2.97 2.4698 12.253 255 28 6527 1 2.85 2.4796 11.805 255 28 6564 1 2.94 2.5396 11.880 255 28 6573 1 2.88 2.3800 12.223 255 28 6617 1 2.98 2.2397 11.558 255 28 6619 1 2.87 2.7975 11.932 255 28 6625 1 2.96 2.9657 11.863 255 28 7003 1 2.80 2.7226 11.982 255 28 7005 1 2.94 2.1261 12.037 255 28 7008 1 2.94 2.6659 11.908 255 28 7015 1 2.81 2.4550 12.477 255 28 7016 1 2.88 2.4173 11.794 255 28 7018 1 2.75 2.5611 12.010 255 28 7019 1 2.92 2.4918 11.988 255 28 7039 1 2.87 2.5205 11.916 255 28 7057 1 2.77 2.6293 11.866 255 28 7065 1 2.81 2.4712 11.597 255 28 7069 1 2.95 2.7179 11.617 255 28 7071 1 2.71 2.5720 11.798 255 28 7091 1 2.84 2.5433 11.888 255 28 7173 1 2.92 2.8589 12.569 255 28 7174 1 2.80 2.8305 12.441 255 28 7298 1 2.85 2.6810 11.978 255 28 7312 1 2.88 2.2678 11.813 255 28 7317 1 2.97 2.3615 12.269 255 28 7319 1 2.95 2.5988 11.874 255 28 7335 1 2.83 2.3114 11.523 255 28 7358 1 2.94 2.0878 11.602 255 28 7359 1 2.90 2.7033 11.857 255 28 7363 1 2.98 2.3371 12.248 255 28 7390 1 2.80 2.3660 12.015 255 28 7393 1 2.92 2.3770 12.325 255 28 7397 1 2.97 2.6475 11.728 255 28 7401 1 2.89 2.2804 12.023 255 28 7402 1 2.98 2.9887 12.379 255 28 7409 1 2.95 2.2366 11.917 255 28 7413 1 2.76 2.3888 11.487 255 28 7420 1 2.80 2.6143 12.117 255 28 7437 1 2.96 2.2679 11.791 255 28 7438 1 2.96 2.3281 11.690 255 28 7439 1 2.79 2.3239 11.831 255 28 7440 1 2.79 2.0274 11.857 255 28 7455 1 2.92 2.6971 12.097 255 28 7464 1 2.88 2.6795 11.841 255 28 7529 1 2.75 2.3764 11.776 255 28 7535 1 2.89 2.7141 11.597 255 28 7564 1 2.93 2.2597 11.609 255 28 7576 1 2.88 2.6825 12.026 255 28 7577 1 2.88 2.7181 11.634 255 28 7588 1 2.94 2.5036 11.654 255 28 7590 1 2.89 2.8157 11.899 255 28 7596 1 2.98 2.5476 11.902 255 28 7602 1 2.96 2.3828 11.832 255 28 7628 1 2.94 2.4466 11.608 255 28 7631 1 2.88 2.5808 11.594 255 28 7632 1 2.72 2.7998 11.622 255 28 7636 1 2.73 2.5874 12.205 255 28 7647 1 2.91 2.6897 11.820 255 28 7688 1 2.85 2.5431 11.469 255 28 7689 1 2.73 2.7739 12.492 255 28 7694 1 2.84 2.4364 11.988 255 28 7717 1 2.86 2.4586 11.450 255 28 7718 1 2.85 2.4896 11.943 255 28 7751 1 2.90 2.7295 11.235 255 28 7752 1 2.96 2.4545 11.423 255 28 7878 1 2.95 2.5668 11.858 255 28 7948 1 2.76 2.6682 11.993 255 28 7949 1 2.88 2.2781 12.238 255 28 7950 1 2.86 2.3488 11.811 255 28 7958 1 2.95 1.9008 11.332 255 28 7992 1 2.94 2.6810 11.638 255 28 7996 1 2.96 2.3778 11.582 255 28 7998 1 2.94 2.5804 12.210 255 28 8008 1 2.78 2.6892 11.817 255 28 8012 1 2.86 2.2110 11.941 255 28 8307 1 2.91 2.4869 11.522 255 28 8365 1 2.87 2.6324 11.312 255 28 8408 1 2.82 2.8254 12.680 255 28 8409 1 2.94 2.7165 12.698 255 28 8410 1 2.66 2.8608 12.620 255 28 8412 1 2.82 2.5556 12.721 255 28 8413 1 2.76 2.7987 12.455 255 28 8416 1 2.88 2.3895 12.653 255 28 8840 1 2.97 2.7187 11.853 255 28 9176 1 2.95 2.7798 11.854 255 28 9177 1 2.74 2.4709 11.995 255 28 9179 1 2.88 2.5364 11.789 255 28 9278 1 2.95 2.6945 11.578 255 28 9319 1 2.63 2.6977 12.080 255 28 9324 1 2.90 2.5143 11.888 255 28 9325 1 2.94 2.7435 11.778 255 28 9408 1 2.76 2.5631 11.572 255 28 9420 1 2.82 2.3269 11.979 255 28 9421 1 2.98 2.3315 11.813 255 28 9424 1 2.99 2.7113 12.129 255 28 9426 1 2.85 2.3396 12.072 255 28 9428 1 2.83 2.3523 12.011 255 28 9446 1 2.86 2.2696 11.900 255 28 9461 1 2.83 2.7840 12.075 255 28 9466 1 2.91 2.2623 11.578 255 28 9467 1 2.96 2.7751 11.881 255 28 9470 1 2.78 2.6663 12.080 255 28 9476 1 2.80 2.5783 11.510 255 28 9477 1 2.83 2.6578 11.754 255 28 9478 1 2.73 2.5935 12.035 255 28 9479 1 3.00 2.7126 12.133 255 28 9501 1 2.81 2.4398 11.420 255 28 9545 1 2.88 2.6972 12.460 255 28 9547 1 2.76 2.5996 12.082 255 28 9558 1 2.80 2.4161 12.178 255 28 9562 1 2.86 2.5643 11.730 255 28 9577 1 2.77 2.4247 12.005 255 28 9589 1 2.96 2.3113 11.930 255 28 9605 1 2.93 2.7075 12.198 255 28 9613 1 2.84 2.7832 11.850 255 28 9614 1 2.97 2.6727 11.716 255 28 9617 1 2.79 1.9609 11.882 255 28 9618 1 2.79 2.8433 11.980 255 28 9619 1 2.82 2.3734 12.060 255 28 9620 1 2.92 2.1405 11.730 255 28 9633 1 2.69 2.3872 11.908 255 28 9680 1 3.00 2.2748 11.734 255 28 9757 1 2.93 2.5687 11.587 255 28 9862 1 2.84 2.4941 12.176 255 28 9883 1 2.97 2.1317 12.142 255 28 9895 1 2.77 2.6941 11.708 255 28 9919 1 2.70 2.5092 11.562 255 28 9925 1 2.99 2.6351 11.574 255 28 9926 1 2.93 2.6075 11.249 ## Starting information for simulation # 29 255 29 2164 1 2.94 2.8528 11.821 255 29 2167 1 2.90 2.6517 11.904 ## Starting information for simulation # 30 255 30 2764 1 2.95 2.5699 11.704 255 30 2858 1 2.96 2.6184 11.958 255 30 2878 1 2.80 2.6556 11.393 255 30 2881 1 2.91 2.1170 11.846 255 30 2886 1 2.74 2.6065 11.974 255 30 2900 1 2.96 2.7683 12.098 255 30 2905 1 2.90 2.7224 12.025 255 30 2906 1 2.64 2.6587 12.293 255 30 2925 1 2.96 2.3254 11.753 255 30 2927 1 2.57 2.5065 11.945 255 30 2932 1 2.91 2.5240 11.858 255 30 2933 1 2.92 2.4803 11.922 255 30 2949 1 2.82 2.7707 11.622 255 30 2959 1 2.80 2.7622 12.475 255 30 2968 1 2.62 2.6128 11.901 255 30 2971 1 2.84 2.8730 12.309 255 30 2972 1 2.79 2.9093 12.161 255 30 6707 1 2.80 2.6779 11.690 255 30 6735 1 2.82 2.6403 12.219 255 30 6736 1 2.97 2.2717 12.160 255 30 6738 1 2.93 2.9424 12.257 255 30 6740 1 2.96 2.3584 12.316 255 30 6750 1 2.78 2.6463 12.001 255 30 6751 1 2.86 3.0935 12.097 255 30 6752 1 2.85 2.4825 12.440 255 30 6753 1 2.99 2.4491 11.843 255 30 6762 1 2.78 2.5531 11.764 255 30 6782 1 2.90 2.8645 12.286 ## Starting information for simulation # 31 255 31 4310 1 2.86 2.5438 11.574 255 31 4313 1 2.85 2.3258 12.153 255 31 4314 1 2.99 2.4738 11.776 255 31 4332 1 2.95 2.3391 11.342 255 31 4369 1 2.93 2.3483 12.054 255 31 4386 1 2.88 2.3963 12.080 255 31 4392 1 2.94 2.5299 11.634 255 31 4395 1 2.89 2.2252 11.457 255 31 4443 1 2.99 2.4573 11.785 255 31 4456 1 2.71 3.0375 11.963 255 31 4491 1 2.84 2.8166 11.942 255 31 4568 1 2.97 2.5161 11.640 ## Starting information for simulation # 32 255 32 4872 1 2.75 2.4475 11.594 255 32 4981 1 2.83 2.4312 11.485 255 32 5031 1 2.91 2.0185 13.064 255 32 6204 1 2.83 2.3417 12.010