# Bonding information for index 217 -- 0VA_14@O6 0VA_12@H3O 0VA_12@O3 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 217 1 7990 1 2.71 2.9745 13.142 217 1 7992 1 2.81 2.8047 13.029 217 1 7993 1 2.76 3.0668 13.003 217 1 7994 1 2.79 2.8726 13.453 217 1 8011 1 2.71 2.7991 12.954 217 1 8013 1 2.85 2.7815 13.419 217 1 8014 1 2.83 2.7315 13.604 217 1 8015 1 2.79 2.6681 13.440 217 1 8017 1 2.64 2.7513 13.359 217 1 8018 1 2.98 2.4954 13.830 217 1 9677 1 2.76 2.8805 13.321 ## Starting information for simulation # 2 217 2 741 1 2.75 3.1099 13.597 217 2 742 1 2.79 2.7724 13.604 217 2 756 1 2.64 2.6849 13.795 ## Starting information for simulation # 3 ## Starting information for simulation # 4 217 4 1571 1 2.71 2.6812 13.569 217 4 1573 1 2.88 2.4665 13.506 217 4 8195 1 2.68 2.7548 13.475 217 4 8196 1 2.80 2.8097 13.386 217 4 8197 1 2.67 2.8326 13.456 ## Starting information for simulation # 5 217 5 55 1 2.72 3.0242 13.733 217 5 56 1 2.73 2.8014 14.263 217 5 57 1 2.81 2.9046 13.912 217 5 136 1 2.90 2.6962 14.240 217 5 137 1 2.98 2.6659 14.365 217 5 138 1 2.69 2.9480 14.000 217 5 140 1 2.73 2.5888 13.757 217 5 156 1 2.89 2.9889 14.186 217 5 158 1 2.95 2.9176 13.730 217 5 2103 1 2.79 2.5521 13.629 217 5 8909 1 2.93 2.5096 14.153 217 5 8922 1 2.85 2.6366 14.123 217 5 8961 1 2.71 2.9883 14.192 217 5 8962 1 2.80 3.0212 14.153 ## Starting information for simulation # 6 217 6 7567 1 2.73 2.4982 12.986 217 6 7568 1 2.76 2.6941 13.178 217 6 7569 1 2.81 2.7871 13.550 217 6 7570 1 2.66 2.4595 13.046 217 6 7571 1 2.65 2.8968 13.185 217 6 7572 1 2.67 2.7699 13.672 217 6 7573 1 2.81 2.7424 13.478 217 6 7575 1 2.74 2.9134 13.401 217 6 7576 1 2.68 2.8046 13.489 ## Starting information for simulation # 7 217 7 7513 1 2.82 2.9612 13.511 217 7 7514 1 2.81 3.0440 13.589 217 7 7515 1 2.68 2.8259 13.326 217 7 7516 1 2.76 3.0486 13.813 217 7 7517 1 2.94 2.6974 13.400 217 7 7518 1 2.79 2.9303 13.810 217 7 7523 1 2.85 3.0124 13.703 217 7 7537 1 2.71 2.6146 13.748 ## Starting information for simulation # 8 217 8 4704 1 2.74 2.7895 13.250 217 8 4735 1 2.92 3.0493 13.418 217 8 4737 1 2.68 2.9228 13.514 217 8 4738 1 2.85 2.8669 13.634 217 8 4752 1 2.93 2.7380 13.313 217 8 4878 1 2.83 2.8577 13.726 217 8 4879 1 2.82 3.1222 13.390 217 8 4880 1 2.87 2.9796 13.735 217 8 4881 1 2.90 2.6478 13.757 217 8 5301 1 2.80 2.9097 13.968 217 8 5302 1 2.79 2.8225 13.399 217 8 7332 1 2.78 2.9318 13.394 217 8 7347 1 2.75 2.8462 13.464 217 8 7348 1 2.70 2.7934 13.443 217 8 7349 1 2.84 2.5437 13.244 217 8 7352 1 2.87 2.8737 13.757 217 8 7353 1 2.66 3.0002 13.123 217 8 7474 1 2.70 2.9048 13.821 ## Starting information for simulation # 9 217 9 145 1 2.56 2.7954 13.382 217 9 148 1 2.79 2.8992 12.888 217 9 149 1 2.61 2.7609 13.551 217 9 150 1 2.86 2.9963 13.673 217 9 4635 1 2.72 2.7347 13.431 217 9 6415 1 2.85 3.0304 13.764 217 9 6416 1 2.99 2.8983 13.750 217 9 6423 1 2.79 2.5375 13.613 217 9 6424 1 2.68 3.0241 13.501 217 9 6434 1 2.90 2.7271 13.661 217 9 6436 1 2.79 2.8160 13.317 217 9 6437 1 2.75 2.8132 13.207 217 9 6438 1 2.54 2.9021 13.837 217 9 6454 1 2.80 2.9779 13.435 217 9 6455 1 2.84 2.3931 13.463 217 9 6456 1 2.77 3.0638 13.612 ## Starting information for simulation # 10 217 10 1137 1 2.95 3.0867 13.141 217 10 1147 1 2.78 3.0075 12.783 217 10 3313 1 2.71 2.9379 13.525 ## Starting information for simulation # 11 ## Starting information for simulation # 12 217 12 470 1 2.69 2.4131 13.772 217 12 1384 1 2.94 2.9509 13.936 217 12 1385 1 2.85 2.8601 13.619 217 12 1393 1 2.82 2.9129 13.047 217 12 1394 1 2.70 2.8238 13.224 ## Starting information for simulation # 13 217 13 2117 1 2.73 2.7696 13.926 ## Starting information for simulation # 14 ## Starting information for simulation # 15 217 15 166 1 2.76 2.8976 13.665 217 15 659 1 2.71 2.6325 13.390 217 15 660 1 2.88 2.7753 13.263 217 15 661 1 2.82 2.8374 13.474 217 15 677 1 2.84 3.0350 13.143 217 15 678 1 2.71 2.8006 13.004 217 15 679 1 2.93 2.3339 12.917 217 15 683 1 2.87 2.7121 12.946 217 15 688 1 2.81 2.6395 13.530 217 15 721 1 2.83 2.7899 13.252 217 15 722 1 2.87 2.7118 13.125 217 15 723 1 2.72 2.7080 13.490 217 15 729 1 2.89 2.8365 14.132 217 15 730 1 2.81 2.4859 13.613 217 15 731 1 2.80 2.5158 13.759 217 15 733 1 2.95 2.3456 13.767 217 15 734 1 2.60 3.0489 13.462 217 15 735 1 2.87 3.0406 13.392 217 15 736 1 2.90 3.0055 13.636 217 15 737 1 2.71 2.9092 13.294 217 15 738 1 2.78 2.6269 13.659 217 15 740 1 2.71 2.9192 13.385 217 15 741 1 2.84 2.5809 13.279 217 15 742 1 2.81 2.5116 13.692 217 15 781 1 2.71 2.9065 13.195 ## Starting information for simulation # 16 ## Starting information for simulation # 17 217 17 4394 1 2.76 3.0473 13.599 217 17 4396 1 2.63 2.8922 13.561 217 17 4404 1 2.87 2.6545 13.246 217 17 4407 1 2.95 2.8619 12.780 217 17 4408 1 2.65 2.6550 13.461 217 17 9409 1 2.90 2.7964 13.500 217 17 9410 1 2.92 2.9213 13.619 217 17 9412 1 2.68 2.5863 13.810 217 17 9413 1 2.77 2.3829 13.756 ## Starting information for simulation # 18 217 18 1012 1 2.67 2.7182 13.402 217 18 1013 1 2.59 2.8618 13.644 217 18 1014 1 2.79 2.6623 13.460 217 18 1015 1 2.59 2.6538 13.450 217 18 1016 1 2.92 2.7777 13.565 217 18 1017 1 2.75 2.7028 13.146 217 18 1018 1 2.93 2.5644 13.078 217 18 1019 1 2.66 2.9222 13.171 217 18 1021 1 2.79 2.6163 13.249 217 18 1022 1 2.88 2.6182 13.626 217 18 1027 1 2.72 2.9704 13.242 217 18 3888 1 2.74 2.9968 13.367 217 18 3990 1 2.89 2.9668 13.624 217 18 3993 1 2.60 2.4718 13.826 217 18 8115 1 2.76 3.0394 13.879 217 18 8173 1 2.59 2.6739 14.142 217 18 8177 1 2.67 2.9475 13.172 217 18 8179 1 2.72 2.8770 13.606 ## Starting information for simulation # 19 217 19 653 1 2.91 3.0522 13.908 217 19 659 1 2.74 2.7938 13.843 217 19 660 1 2.71 2.8525 14.001 217 19 680 1 2.86 3.0181 14.090 217 19 870 1 2.77 2.8444 13.600 217 19 871 1 2.89 2.4096 13.611 217 19 872 1 2.88 2.1949 13.374 217 19 873 1 2.77 2.7033 13.509 217 19 874 1 2.67 2.7813 13.591 217 19 875 1 2.80 3.0827 13.716 217 19 876 1 2.96 2.7867 13.354 217 19 877 1 2.68 2.6295 13.635 217 19 878 1 2.97 2.0378 13.430 217 19 880 1 2.99 2.7094 13.736 217 19 881 1 2.69 2.5150 13.722 217 19 970 1 2.58 2.4708 13.563 217 19 971 1 2.76 3.0537 13.648 217 19 3558 1 2.88 2.9549 13.254 217 19 3652 1 2.63 2.9795 14.012 217 19 3668 1 2.94 2.4904 14.233 ## Starting information for simulation # 20 217 20 238 1 2.74 3.0077 13.760 217 20 336 1 2.82 2.7533 13.217 217 20 5570 1 2.88 2.9273 13.160 217 20 5571 1 2.73 2.7401 13.648 217 20 5572 1 2.89 2.2472 13.374 217 20 5573 1 2.84 3.0112 13.145 217 20 5574 1 2.97 2.6494 13.304 217 20 5575 1 2.69 2.9309 13.117 217 20 5576 1 2.88 2.9156 13.366 217 20 5577 1 2.67 2.5324 13.497 217 20 5588 1 2.83 2.8173 13.485 217 20 8459 1 2.72 2.9496 13.451 217 20 8493 1 2.80 3.0010 13.495 217 20 8494 1 2.52 2.8039 13.307 ## Starting information for simulation # 21 217 21 102 1 2.85 2.6051 13.732 217 21 104 1 2.71 2.7881 13.283 217 21 113 1 2.61 2.6444 13.125 217 21 114 1 2.75 2.6792 13.225 217 21 116 1 2.72 2.4188 13.669 217 21 117 1 2.69 3.0234 13.243 217 21 118 1 2.85 3.0082 13.517 217 21 8127 1 2.86 2.3160 13.135 217 21 8128 1 2.94 2.5403 13.249 217 21 8129 1 2.83 2.7716 13.030 217 21 8130 1 2.70 2.8366 13.545 217 21 8132 1 2.88 2.9222 13.658 217 21 9715 1 2.86 2.9243 13.532 217 21 9716 1 2.73 2.7933 13.517 ## Starting information for simulation # 22 217 22 7049 1 2.77 3.0040 13.598 217 22 7050 1 2.77 2.8636 13.716 217 22 7055 1 2.88 3.0485 13.431 217 22 7056 1 2.61 2.9903 13.621 217 22 8684 1 2.78 2.4938 13.887 217 22 8685 1 2.98 2.6461 13.517 217 22 8686 1 2.72 2.9253 13.710 217 22 8687 1 2.77 2.6952 13.869 217 22 8688 1 2.86 2.2912 13.482 217 22 8689 1 2.64 2.7538 13.709 217 22 8691 1 2.94 2.9797 13.257 217 22 8692 1 2.85 2.7432 13.132 217 22 8693 1 2.76 3.0342 13.664 217 22 8694 1 2.77 2.6603 13.613 217 22 8695 1 2.66 2.9136 13.479 217 22 8696 1 2.60 2.8530 13.079 217 22 8697 1 2.79 3.0386 13.283 217 22 8698 1 2.82 2.9571 13.200 217 22 8699 1 2.85 2.8350 13.024 217 22 8891 1 2.96 2.3192 13.862 217 22 9127 1 2.80 2.8289 13.637 217 22 9128 1 2.81 2.9220 13.791 217 22 9141 1 2.84 2.7018 13.255 217 22 9142 1 2.77 2.8317 13.267 217 22 9144 1 2.82 2.5877 13.921 217 22 9145 1 2.77 2.8046 13.150 217 22 9147 1 2.81 2.9916 13.500 217 22 9148 1 3.00 2.7631 13.510 217 22 9149 1 2.76 2.7234 13.883 217 22 9150 1 2.83 2.8631 13.463 217 22 9151 1 2.66 3.0155 13.455 217 22 9156 1 2.73 2.5721 13.172 217 22 9163 1 2.96 3.0503 13.619 217 22 9186 1 2.78 2.4679 13.708 217 22 9188 1 2.87 2.7261 13.722 217 22 9189 1 2.64 2.7898 13.435 217 22 9193 1 2.64 2.9859 13.274 217 22 9195 1 2.77 2.9758 13.246 217 22 9196 1 2.65 2.9352 13.111 217 22 9197 1 2.70 2.9834 13.303 217 22 9198 1 2.68 2.8990 13.251 217 22 9200 1 2.71 2.7510 13.030 217 22 9201 1 2.98 2.8373 13.367 217 22 9202 1 2.96 2.9717 12.993 217 22 9203 1 2.94 2.8679 13.326 217 22 9204 1 2.96 2.5531 12.764 217 22 9205 1 2.83 2.3111 13.240 ## Starting information for simulation # 23 217 23 3320 1 2.91 2.6843 13.562 217 23 3321 1 2.78 2.6171 12.924 217 23 3323 1 2.73 2.7948 13.021 217 23 3324 1 2.63 2.9075 13.397 217 23 3325 1 2.85 2.6468 13.340 217 23 3326 1 2.65 2.7113 13.708 217 23 3443 1 2.74 2.7666 13.725 217 23 3445 1 2.69 3.0470 13.660 217 23 3466 1 2.89 2.9176 13.788 217 23 3935 1 2.78 2.5332 12.719 217 23 3936 1 2.83 2.8555 12.834 217 23 3975 1 2.89 2.7737 13.331 217 23 3977 1 2.94 2.7211 13.146 217 23 3980 1 2.82 2.6687 13.171 217 23 3981 1 2.80 2.7096 12.844 217 23 4003 1 2.73 2.8518 13.427 217 23 4004 1 2.66 2.9369 13.369 217 23 4079 1 2.97 2.8413 12.894 217 23 4080 1 2.94 2.9374 12.693 217 23 4081 1 2.68 1.8995 12.806 217 23 4082 1 2.73 2.6161 12.807 217 23 4083 1 2.88 3.0160 12.630 217 23 4084 1 2.72 2.7091 13.146 217 23 4086 1 2.66 2.9822 13.563 217 23 4095 1 2.72 2.7833 12.877 217 23 4096 1 2.76 2.6807 12.925 217 23 4965 1 2.80 2.8923 13.604 217 23 4966 1 2.68 2.4891 13.245 217 23 4967 1 2.88 2.8642 13.140 217 23 4968 1 2.73 2.6081 13.798 217 23 4971 1 2.75 2.1997 13.171 ## Starting information for simulation # 24 217 24 3267 1 2.82 2.3343 13.687 217 24 3268 1 2.82 2.8596 14.063 217 24 3269 1 2.80 2.8193 13.524 217 24 3270 1 2.79 2.7755 13.684 217 24 3271 1 2.94 2.5540 13.440 217 24 3859 1 2.98 2.0314 13.762 ## Starting information for simulation # 25 217 25 98 1 2.94 2.8291 13.386 217 25 106 1 2.80 2.5403 13.364 217 25 107 1 2.77 2.9051 13.224 217 25 712 1 2.92 3.0169 13.826 217 25 6293 1 2.85 3.0710 13.582 217 25 6294 1 2.79 3.0247 13.329 217 25 6295 1 2.60 3.0932 13.325 ## Starting information for simulation # 26 217 26 2986 1 2.81 2.7895 13.582 217 26 2987 1 2.80 2.7951 13.220 217 26 2996 1 2.88 2.7288 13.479 217 26 2997 1 2.86 2.7514 13.482 217 26 2999 1 2.83 2.9163 13.140 217 26 3000 1 2.87 2.5979 13.538 217 26 3001 1 2.74 2.8841 12.973 217 26 3002 1 2.89 3.0432 13.949 217 26 3694 1 2.75 2.8185 13.195 217 26 3695 1 2.73 2.8611 13.288 217 26 5616 1 2.76 2.8898 13.609 217 26 5617 1 2.69 2.7058 14.030 217 26 5618 1 2.99 2.8884 14.061 217 26 5619 1 2.86 3.0375 13.860 217 26 5620 1 2.77 2.9005 13.935 217 26 5621 1 2.78 2.6703 14.526 217 26 5622 1 2.78 2.8918 13.891 217 26 5623 1 2.64 3.1237 13.899 217 26 5624 1 2.62 2.8937 14.477 217 26 5625 1 2.67 2.9375 13.981 217 26 5626 1 2.65 3.1021 13.526 217 26 5649 1 2.90 2.6925 13.217 217 26 5650 1 2.91 2.6912 13.794 ## Starting information for simulation # 27 ## Starting information for simulation # 28 ## Starting information for simulation # 29 217 29 98 1 2.99 2.8453 13.689 217 29 100 1 2.76 2.7345 13.671 217 29 101 1 2.93 2.4972 13.608 217 29 104 1 2.78 2.8665 13.559 217 29 113 1 2.66 2.9820 13.813 217 29 114 1 2.86 2.6713 13.984 217 29 115 1 2.66 3.0056 13.836 ## Starting information for simulation # 30 217 30 969 1 2.75 2.6746 13.831 217 30 970 1 2.74 3.0006 13.707 217 30 971 1 2.68 2.9632 13.273 217 30 5293 1 2.66 3.0913 12.743 217 30 5907 1 2.98 2.8193 13.634 217 30 5921 1 2.80 2.8121 13.546 217 30 5987 1 2.70 2.9065 12.917 217 30 6152 1 2.81 3.0352 13.174 217 30 6157 1 2.98 2.9944 13.166 217 30 6158 1 2.88 2.5800 13.113 217 30 6159 1 2.93 2.8631 13.162 217 30 6160 1 2.70 2.6348 13.504 217 30 9848 1 2.80 3.0138 13.069 ## Starting information for simulation # 31 ## Starting information for simulation # 32 217 32 1148 1 2.82 2.7064 13.352 217 32 1149 1 2.67 2.8618 13.501 217 32 1150 1 2.91 2.6559 13.979 217 32 1152 1 2.92 2.9610 13.473 217 32 1153 1 2.79 3.0733 13.491 217 32 1154 1 2.77 2.8081 13.510 217 32 6671 1 2.74 3.0509 13.321 217 32 6672 1 2.78 3.0303 13.264 217 32 6673 1 2.89 2.8729 12.990 217 32 6683 1 2.88 3.0559 13.021 217 32 6684 1 2.60 2.5563 13.092 217 32 6688 1 2.69 2.7539 12.984 217 32 6689 1 2.79 2.6415 13.109 217 32 6772 1 2.75 2.7970 13.443 217 32 6782 1 2.76 2.7802 13.238 217 32 6783 1 2.83 3.0763 13.685 217 32 6863 1 2.89 2.8851 13.342 217 32 6868 1 2.80 2.9885 13.710 217 32 6869 1 2.83 2.9315 13.311 217 32 6870 1 2.67 2.8543 13.411 217 32 6871 1 2.68 3.0666 13.751 217 32 6872 1 2.83 2.9966 13.689 217 32 6873 1 2.80 2.4528 12.940 217 32 6874 1 2.72 2.7602 13.337 217 32 6875 1 2.95 2.6335 13.737 217 32 9679 1 2.77 2.8516 13.743 217 32 9927 1 2.96 2.6984 13.590 217 32 9928 1 2.87 2.8440 13.089 217 32 9929 1 2.72 2.4180 13.599 217 32 9930 1 2.90 2.8994 13.304 217 32 9931 1 2.63 3.0197 13.357