# Bonding information for index 452 -- 0MA_15@O5 0MA_14@H2O 0MA_14@O2 # 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 ## Starting information for simulation # 8 ## Starting information for simulation # 9 ## Starting information for simulation # 10 ## Starting information for simulation # 11 ## Starting information for simulation # 12 ## Starting information for simulation # 13 ## Starting information for simulation # 14 452 14 5021 1 2.94 1.8262 9.019 452 14 5022 1 2.93 2.0799 8.214 452 14 5023 1 2.89 2.5199 8.590 452 14 5025 1 2.79 2.5669 9.589 452 14 5026 1 2.75 2.8919 9.468 452 14 5041 1 2.93 2.5452 9.512 452 14 5246 1 2.91 2.5528 8.175 452 14 5252 1 2.73 2.4483 8.873 452 14 5268 1 2.70 2.6748 8.000 452 14 5431 1 2.87 2.5918 6.367 452 14 5461 1 2.86 2.8151 6.099 452 14 5825 1 2.68 3.0103 6.677 452 14 6490 1 2.82 2.9395 6.727 452 14 6814 1 2.79 2.8040 8.145 452 14 6822 1 2.95 2.9603 7.974 452 14 6844 1 2.69 2.5601 7.155 452 14 6870 1 2.93 1.8761 8.204 452 14 7320 1 2.69 2.7522 6.245 452 14 7322 1 2.95 2.5626 6.189 452 14 7323 1 2.88 2.5859 7.033 452 14 7340 1 2.66 1.9313 6.863 452 14 7343 1 2.78 2.4055 6.619 452 14 7347 1 3.00 1.9996 5.962 452 14 7390 1 2.93 2.0029 5.971 452 14 7391 1 2.66 2.4084 6.075 452 14 7407 1 2.94 2.5271 6.450 452 14 7414 1 2.96 1.8021 6.302 452 14 7416 1 2.88 2.1691 6.143 452 14 7563 1 2.67 2.5365 6.034 452 14 7564 1 2.86 2.5019 6.340 452 14 7630 1 2.80 2.6691 6.274 452 14 7631 1 2.98 1.8570 6.337 452 14 7632 1 2.89 2.4996 6.194 452 14 7690 1 2.81 2.7572 6.222 452 14 7737 1 2.87 2.7409 6.034 452 14 7794 1 2.72 2.4289 6.082 452 14 7796 1 2.82 2.3666 7.251 452 14 7798 1 2.66 2.4447 6.984 452 14 7799 1 2.62 2.8622 6.210 452 14 7802 1 2.83 2.3014 6.671 452 14 7803 1 2.64 2.5521 7.163 452 14 7812 1 2.96 1.8929 7.223 452 14 7985 1 2.87 2.8068 5.931 452 14 7987 1 2.95 2.7759 5.974 452 14 7988 1 2.94 2.1126 6.191 452 14 8031 1 2.95 2.4406 5.860 452 14 8037 1 2.83 1.8165 5.938 452 14 8038 1 2.86 2.5505 6.000 452 14 8082 1 2.74 2.3076 7.961 452 14 8151 1 2.98 2.4952 7.270 452 14 8426 1 2.90 2.5825 6.594 452 14 8427 1 2.64 2.4526 6.414 452 14 8436 1 2.96 2.2168 6.890 452 14 8437 1 2.81 2.3250 6.121 452 14 8455 1 2.84 2.0402 6.275 452 14 8456 1 2.88 2.5762 6.729 ## Starting information for simulation # 15 ## Starting information for simulation # 16 452 16 2201 1 2.92 1.7783 6.443 452 16 2294 1 2.98 2.8995 6.996 452 16 2295 1 2.99 2.1374 6.812 452 16 2296 1 2.77 2.8856 6.842 452 16 2298 1 2.80 2.8452 6.867 452 16 2299 1 2.71 2.6074 6.260 452 16 2418 1 2.81 2.8124 6.378 452 16 2419 1 2.96 1.9250 6.648 452 16 2475 1 2.81 2.7886 6.440 452 16 2476 1 2.69 2.9603 6.263 452 16 2488 1 2.64 2.7523 6.621 452 16 2489 1 2.96 3.0591 6.684 452 16 2491 1 2.87 2.0981 6.436 452 16 2494 1 2.96 1.8553 6.019 452 16 2495 1 2.71 2.4658 6.160 452 16 2520 1 2.95 2.3113 6.589 452 16 2531 1 2.79 2.4880 6.303 452 16 2534 1 2.87 2.7784 6.393 452 16 2541 1 2.99 1.8730 6.376 452 16 2547 1 2.84 2.4977 6.023 452 16 2548 1 2.97 2.3257 6.211 452 16 2552 1 2.93 2.1028 6.025 452 16 2556 1 2.92 2.3745 6.414 452 16 2559 1 2.84 2.6076 6.884 452 16 2560 1 2.80 2.6463 6.610 452 16 2565 1 2.66 2.5535 6.176 452 16 2566 1 2.76 2.6694 6.268 452 16 2577 1 2.91 1.8440 6.838 452 16 2580 1 2.82 2.1601 6.220 452 16 2595 1 2.87 2.5570 6.819 452 16 2649 1 2.97 1.7571 6.411 452 16 2679 1 2.93 2.6929 6.068 452 16 2684 1 2.80 3.0323 6.265 452 16 2686 1 2.79 2.5402 6.928 452 16 2700 1 2.92 2.1379 6.745 452 16 2703 1 2.76 2.9858 6.160 452 16 2704 1 2.68 2.9310 6.329 452 16 2710 1 2.70 2.8068 6.081 452 16 2715 1 2.98 1.8819 6.054 452 16 2718 1 2.90 2.5632 6.400 452 16 2719 1 2.77 2.9155 6.178 452 16 2723 1 2.68 2.4514 6.298 452 16 2751 1 2.75 2.8927 6.317 452 16 2753 1 2.84 2.7477 6.653 452 16 2773 1 2.95 1.8562 6.579 452 16 2781 1 2.85 2.1383 6.504 452 16 2792 1 2.87 2.9921 6.648 452 16 2793 1 2.83 1.8980 6.414 452 16 3093 1 2.87 2.4175 6.668 452 16 3100 1 2.90 1.9567 6.305 452 16 3104 1 2.68 1.8650 6.574 452 16 3111 1 2.70 2.3582 6.312 452 16 3112 1 2.71 2.5773 6.348 452 16 3164 1 2.97 1.8803 6.512 452 16 3298 1 3.00 2.1727 6.337 452 16 3301 1 2.84 2.3118 6.484 452 16 3302 1 3.00 2.1364 6.428 452 16 3307 1 2.79 2.8644 6.514 452 16 3309 1 2.99 2.4983 6.765 452 16 3310 1 2.94 2.7735 6.606 452 16 3312 1 2.63 3.0476 6.406 452 16 3313 1 2.77 2.7240 6.512 452 16 3357 1 2.93 2.1918 6.946 452 16 3358 1 2.66 2.9285 6.530 452 16 3360 1 2.98 2.5777 6.128 452 16 3391 1 2.99 2.1454 6.532 452 16 3409 1 2.92 2.6124 6.965 452 16 3415 1 2.82 2.3144 6.444 452 16 3418 1 2.92 2.0846 6.714 452 16 3567 1 2.95 2.4756 6.535 452 16 3579 1 2.81 1.9198 9.215 452 16 3584 1 2.65 2.8440 9.423 452 16 3592 1 2.81 2.9428 9.134 452 16 5540 1 2.60 2.1249 8.385 452 16 5544 1 2.73 2.3420 8.294 452 16 5545 1 2.83 2.6096 8.697 452 16 5548 1 2.82 2.6252 8.272 452 16 5551 1 2.74 2.9079 7.918 452 16 5552 1 2.70 2.2586 8.246 452 16 5553 1 2.90 2.7190 8.049 452 16 5594 1 2.96 1.9856 8.293 452 16 5602 1 2.78 2.0790 8.237 452 16 5604 1 2.79 2.5505 8.377 452 16 5606 1 2.90 2.4410 8.281 452 16 5642 1 2.92 2.1584 7.698 452 16 5644 1 2.89 1.9976 7.904 452 16 5646 1 2.68 2.5236 7.936 452 16 5647 1 2.96 2.2526 8.365 452 16 5650 1 2.74 3.0109 8.459 452 16 5651 1 2.99 2.6710 8.187 452 16 5658 1 2.92 2.8063 8.505 452 16 5660 1 2.69 2.6049 8.216 452 16 5661 1 2.74 2.2047 8.534 452 16 5713 1 2.69 2.6204 8.830 452 16 5715 1 2.85 2.6217 8.649 452 16 5717 1 2.97 2.3129 8.302 452 16 5730 1 2.79 2.3327 8.215 452 16 5732 1 2.98 2.1249 8.146 452 16 5733 1 2.92 2.6072 8.176 452 16 5735 1 2.83 2.9858 7.643 452 16 5741 1 2.85 2.4668 7.935 452 16 5742 1 2.79 2.7864 8.323 452 16 5830 1 2.86 2.3392 9.016 452 16 5831 1 2.98 2.3599 8.505 452 16 5832 1 2.82 2.2936 8.423 452 16 5842 1 2.88 2.2904 8.029 452 16 5845 1 2.77 3.0895 7.904 452 16 5846 1 2.85 2.4561 8.049 452 16 5858 1 2.92 2.8020 7.727 452 16 5870 1 2.79 2.5538 7.941 452 16 5871 1 2.80 1.9102 8.463 452 16 5872 1 2.88 2.8349 8.532 452 16 5917 1 2.96 2.5575 8.522 452 16 5943 1 2.86 1.9495 8.288 452 16 5944 1 2.97 1.8675 8.151 452 16 5945 1 2.64 3.0029 7.975 452 16 5962 1 2.92 2.1464 6.224 452 16 6171 1 2.89 2.2573 6.534 452 16 6332 1 2.88 2.8154 6.699 452 16 6521 1 2.83 1.8391 6.768 452 16 6532 1 2.85 2.6647 6.428 452 16 6562 1 2.69 2.8536 7.443 452 16 6620 1 2.88 2.5892 7.110 452 16 6621 1 2.89 2.0572 7.885 452 16 6622 1 2.75 2.8244 8.337 452 16 6623 1 2.90 2.0459 6.786 452 16 6627 1 2.85 2.4188 7.015 452 16 6635 1 2.86 2.7866 7.115 452 16 6652 1 2.72 2.8954 8.089 452 16 6655 1 2.77 2.8679 7.884 452 16 6661 1 2.71 2.3351 8.762 452 16 6669 1 2.91 1.8117 8.488 452 16 6671 1 2.98 2.1655 8.326 452 16 6672 1 2.88 3.0221 8.377 452 16 6674 1 2.96 2.6426 8.165 452 16 6698 1 2.97 2.0519 8.660 452 16 6699 1 2.99 2.3383 8.195 452 16 6705 1 2.62 2.8511 8.802 452 16 6706 1 2.92 2.4824 8.566 452 16 6708 1 2.85 2.4052 8.412 452 16 6765 1 2.88 2.2716 8.817 452 16 6766 1 2.97 2.7659 8.275 452 16 6767 1 2.79 2.8791 8.111 452 16 6793 1 2.86 2.7171 6.759 452 16 6794 1 2.77 2.8102 6.797 452 16 6795 1 2.58 2.7560 6.433 452 16 7297 1 2.89 2.0429 6.426 452 16 7402 1 2.81 2.5581 6.477 452 16 7433 1 2.96 1.9501 6.353 452 16 7446 1 2.97 2.5322 6.375 452 16 7447 1 2.85 3.1019 6.402 452 16 7448 1 2.88 2.6568 6.500 452 16 7449 1 2.87 2.4252 6.499 452 16 7450 1 2.72 2.9624 6.231 452 16 7469 1 2.94 2.0440 6.335 452 16 7470 1 2.70 2.6134 6.232 452 16 7475 1 2.92 2.9602 6.361 452 16 7477 1 2.94 1.8261 6.159 452 16 7482 1 2.78 2.3483 6.342 452 16 7484 1 2.95 1.8705 6.487 452 16 7564 1 2.98 2.1035 7.028 452 16 7565 1 2.67 2.5996 6.408 452 16 7566 1 2.78 2.0636 6.834 452 16 7567 1 2.75 2.3081 6.660 452 16 7576 1 2.80 2.0467 7.109 452 16 7577 1 2.84 2.1411 6.928 452 16 7579 1 2.95 1.8479 7.543 452 16 7640 1 2.98 1.9129 6.512 452 16 7643 1 2.63 2.7650 6.354 452 16 7666 1 2.96 2.2730 7.264 452 16 7708 1 2.95 1.8313 6.279 452 16 7710 1 2.73 2.6974 6.252 452 16 7721 1 2.73 2.7958 6.093 452 16 7722 1 2.55 3.0078 6.025 452 16 8336 1 2.93 2.4360 6.158 452 16 8491 1 2.74 3.0196 6.675 452 16 8493 1 2.84 1.9036 6.691 452 16 8494 1 2.97 2.9778 6.346 452 16 8495 1 2.65 2.6611 6.650 452 16 8524 1 2.57 2.8871 7.549 452 16 8628 1 2.70 2.7921 8.106 452 16 8629 1 2.95 2.5821 8.088 452 16 9067 1 2.94 2.5357 6.765 ## Starting information for simulation # 17 452 17 2660 1 2.89 2.3986 11.220 452 17 3374 1 2.89 2.0902 11.653 452 17 3869 1 2.98 1.7502 11.827 452 17 3882 1 2.98 2.5224 12.626 452 17 3888 1 2.93 2.0554 12.212 452 17 3921 1 2.81 1.9155 11.931 452 17 4288 1 2.93 2.1071 11.401 452 17 4526 1 2.89 2.6305 11.292 452 17 4559 1 2.84 2.2914 10.413 452 17 5367 1 2.77 2.8503 12.056 452 17 6885 1 2.74 2.3265 9.386 452 17 6968 1 2.84 2.6654 7.158 452 17 6969 1 2.88 2.2260 6.924 ## Starting information for simulation # 18 ## Starting information for simulation # 19 452 19 6103 1 2.81 2.7611 8.106 452 19 6116 1 2.79 1.9464 7.915 452 19 6129 1 3.00 2.3049 8.151 452 19 6144 1 2.84 2.4517 8.151 452 19 6163 1 2.87 2.7078 7.677 452 19 6164 1 2.93 2.3278 7.846 452 19 6170 1 2.86 2.6588 8.761 452 19 6176 1 2.99 2.3631 7.993 452 19 6181 1 2.75 2.6696 8.670 452 19 6187 1 2.77 2.8287 8.260 452 19 6245 1 2.73 3.0593 8.243 452 19 7067 1 2.97 1.8993 10.291 452 19 7069 1 2.72 2.0711 10.423 452 19 7077 1 2.73 2.5718 10.793 452 19 7094 1 2.98 2.3457 8.746 452 19 7095 1 2.99 1.8032 7.675 452 19 7688 1 2.83 2.6587 7.950 452 19 7697 1 2.89 2.8495 7.844 452 19 7698 1 2.91 2.3638 7.768 452 19 7700 1 2.85 2.6912 7.398 452 19 7701 1 2.76 2.5492 8.001 452 19 7711 1 2.91 2.0127 7.753 452 19 7715 1 2.83 1.8283 8.179 452 19 7716 1 2.87 2.8228 7.227 452 19 7717 1 2.73 2.6638 8.046 452 19 7718 1 2.78 2.1401 7.151 452 19 7731 1 2.95 1.7751 6.300 452 19 7732 1 2.86 2.7778 6.565 452 19 7737 1 2.94 1.8019 7.645 452 19 7748 1 2.79 2.1278 6.761 452 19 7749 1 2.58 2.8736 7.326 452 19 7763 1 2.70 2.6575 6.249 452 19 7795 1 2.97 2.4913 6.933 452 19 7800 1 2.97 2.1780 7.071 452 19 8256 1 2.72 2.7837 10.579 452 19 8339 1 2.84 2.5706 12.360 452 19 8341 1 2.72 3.0288 12.997 452 19 8343 1 2.86 1.9363 13.023 452 19 8840 1 2.75 3.1239 11.910 452 19 8841 1 2.72 2.9843 11.914 ## Starting information for simulation # 20 ## Starting information for simulation # 21 ## Starting information for simulation # 22 ## Starting information for simulation # 23 452 23 4072 1 2.98 2.5152 11.418 452 23 4074 1 2.98 2.5260 11.991 452 23 4320 1 2.93 2.7554 10.853 452 23 4446 1 2.97 2.8607 10.609 452 23 4447 1 2.73 2.7053 11.869 452 23 4784 1 2.98 2.4563 10.396 ## Starting information for simulation # 24 ## Starting information for simulation # 25 ## 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 ## Starting information for simulation # 33 ## Starting information for simulation # 34 ## Starting information for simulation # 35 ## Starting information for simulation # 36 452 36 655 1 2.75 2.0068 6.955 452 36 656 1 2.75 2.4828 7.051 452 36 663 1 2.88 2.1380 8.601 452 36 668 1 2.82 2.8150 8.247 452 36 669 1 2.71 2.8382 8.358 452 36 680 1 2.68 2.0628 7.883 452 36 682 1 2.90 2.2097 8.193 452 36 694 1 2.74 2.4682 8.136 452 36 695 1 2.65 2.7215 7.961 452 36 696 1 2.95 2.4193 6.863 452 36 699 1 2.83 1.8941 8.952 452 36 701 1 2.90 2.1146 8.524 452 36 722 1 2.70 2.3663 8.660 452 36 731 1 2.85 2.4597 8.715 452 36 732 1 2.61 2.8315 9.131 452 36 745 1 2.78 2.7475 8.838 452 36 746 1 2.83 2.8007 8.360 452 36 832 1 2.97 2.2890 9.547 452 36 873 1 2.93 2.1834 8.552 452 36 874 1 2.70 3.0674 9.335 452 36 877 1 2.88 2.5622 8.879 452 36 884 1 2.68 2.3305 8.682 452 36 885 1 2.88 2.4497 8.734 452 36 1000 1 2.71 2.0259 10.030 452 36 1006 1 3.00 2.0213 10.416 452 36 1007 1 2.79 1.7458 9.297 452 36 1017 1 2.75 2.4277 8.961 452 36 1018 1 2.98 1.9247 8.774 452 36 1019 1 2.71 2.7209 8.985 452 36 1020 1 2.97 2.6168 7.939 452 36 1021 1 2.99 2.5430 8.277 452 36 1022 1 2.76 2.9019 8.334 452 36 1030 1 2.68 2.8144 9.088 452 36 1046 1 2.79 2.1407 8.216 452 36 1137 1 2.98 2.0413 9.202 452 36 1144 1 2.83 2.2629 8.263 452 36 1145 1 2.91 2.2443 8.665 452 36 1155 1 2.93 3.0251 8.429 452 36 1157 1 2.91 1.8124 8.659 452 36 1168 1 2.71 2.3237 8.465 452 36 1171 1 2.95 1.8916 8.365 452 36 1173 1 2.79 2.7891 8.602 452 36 1183 1 2.82 2.8764 8.446 452 36 1185 1 2.81 1.9632 8.572 452 36 1201 1 2.78 2.2407 8.180 452 36 1202 1 2.77 1.8737 7.728 452 36 1203 1 2.69 2.8516 8.081 452 36 1205 1 2.79 2.4906 8.424 452 36 1207 1 2.78 2.7218 7.991 452 36 1211 1 2.57 3.0520 8.107 452 36 1221 1 2.87 2.9304 9.104 452 36 1227 1 2.82 2.5573 8.485 452 36 1229 1 2.89 2.5067 8.596 452 36 1230 1 2.99 1.7585 9.360 452 36 1232 1 2.63 2.4848 9.631 452 36 1233 1 2.58 2.0036 9.485 452 36 1239 1 2.88 2.0324 8.898 452 36 1261 1 2.98 1.7834 8.472 452 36 1262 1 2.84 2.7256 8.718 452 36 1263 1 2.78 2.4564 8.941 452 36 1265 1 2.86 2.0279 8.306 452 36 1266 1 2.60 2.6522 8.829 452 36 1269 1 2.80 2.1571 8.486 452 36 1272 1 2.56 2.5932 8.459 452 36 1273 1 2.97 2.2880 8.281 452 36 1279 1 2.97 2.2615 7.738 452 36 1281 1 2.96 2.2212 7.797 452 36 1288 1 2.61 2.4914 8.858 452 36 1290 1 2.94 2.3599 8.908 452 36 1305 1 2.98 2.5278 8.905 452 36 1307 1 2.77 2.7318 8.237 452 36 1309 1 2.94 1.7695 8.448 452 36 1310 1 2.79 2.5398 7.670 452 36 1311 1 2.82 2.2193 7.852 452 36 1313 1 2.85 2.5113 8.904 452 36 1318 1 2.79 2.2668 9.062 452 36 1319 1 2.82 1.8508 8.164 452 36 1325 1 2.85 2.7923 8.330 452 36 1328 1 2.92 1.8921 8.550 452 36 1329 1 2.85 1.8973 8.298 452 36 1330 1 2.84 2.0129 8.386 452 36 1336 1 2.80 2.6521 8.663 452 36 1395 1 2.84 2.8207 8.179 452 36 1396 1 2.78 2.9390 8.106 452 36 1542 1 2.75 2.6015 9.621 452 36 1544 1 2.63 2.3887 9.871 452 36 2495 1 2.99 1.7880 9.846 452 36 2499 1 2.92 2.2338 9.673 452 36 2643 1 2.97 1.9743 10.405