# Bonding information for index 85 -- 0MA_12@O5 0MA_15@H2O 0MA_15@O2 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 85 1 7067 1 2.97 2.2927 7.207 85 1 7451 1 2.85 2.4847 7.694 ## Starting information for simulation # 2 ## Starting information for simulation # 3 ## Starting information for simulation # 4 ## Starting information for simulation # 5 85 5 8912 1 2.73 2.6844 9.517 85 5 9121 1 2.73 2.8303 9.202 85 5 9131 1 2.85 2.3131 9.330 85 5 9132 1 2.65 2.5272 8.931 85 5 9210 1 2.94 2.9587 8.550 85 5 9211 1 2.87 2.4620 9.153 ## 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 85 13 5808 1 2.87 2.0213 11.681 85 13 5925 1 2.93 2.3010 10.975 85 13 5927 1 2.97 1.7545 11.584 85 13 5933 1 2.71 2.3189 11.447 85 13 5941 1 3.00 1.8903 11.637 85 13 5942 1 2.87 2.9653 11.423 85 13 5943 1 2.62 2.9009 10.997 85 13 5944 1 2.68 2.9068 11.165 85 13 5945 1 2.56 2.8137 11.233 85 13 5946 1 2.66 2.5941 11.300 85 13 5947 1 2.65 2.7986 11.577 85 13 5948 1 2.53 2.7542 11.776 85 13 5949 1 2.90 2.6550 11.503 85 13 5953 1 2.60 2.9995 11.824 85 13 5954 1 2.88 2.3313 12.383 85 13 5955 1 2.82 2.9478 12.411 85 13 5956 1 2.79 2.3687 11.991 85 13 5957 1 2.86 2.8559 12.047 85 13 5961 1 2.65 2.4097 11.825 85 13 5962 1 2.79 2.7408 11.836 85 13 5963 1 2.79 2.6447 12.228 85 13 5965 1 2.84 3.0290 12.632 85 13 5966 1 2.88 2.7473 12.261 85 13 5967 1 2.73 2.5823 11.700 85 13 5968 1 2.95 2.4901 11.505 85 13 5969 1 2.91 2.3254 11.479 85 13 5970 1 2.77 2.6534 11.564 85 13 5971 1 2.80 2.6499 11.402 85 13 5972 1 2.79 2.5364 11.966 85 13 5973 1 2.82 2.9423 11.572 85 13 5977 1 2.89 2.8016 11.668 85 13 5978 1 2.90 3.0480 12.019 85 13 5979 1 2.66 3.0763 11.712 85 13 5980 1 2.63 2.9164 11.868 85 13 5981 1 2.79 2.7557 11.745 85 13 5982 1 2.67 3.0280 11.750 85 13 5986 1 2.81 1.8425 12.215 85 13 5990 1 2.68 2.9615 11.764 85 13 5993 1 2.97 2.1737 11.492 85 13 6007 1 2.73 2.6725 11.865 85 13 6024 1 2.92 1.7580 11.297 85 13 6027 1 2.96 2.7896 11.669 85 13 6028 1 2.90 2.9656 11.557 85 13 6033 1 2.64 2.8890 11.839 85 13 6035 1 2.86 2.2296 11.537 85 13 6037 1 2.75 2.9144 11.599 85 13 6038 1 2.61 2.8324 11.548 85 13 6068 1 2.80 2.9585 11.909 85 13 6070 1 2.63 2.7759 11.759 85 13 6071 1 2.91 2.8093 11.760 85 13 6072 1 2.67 2.9098 11.126 85 13 6074 1 2.76 3.1108 11.425 85 13 6076 1 2.84 2.8577 11.653 85 13 6077 1 2.75 2.9625 11.682 85 13 6079 1 2.91 1.9018 11.065 85 13 6081 1 2.70 2.8592 11.035 85 13 6087 1 2.90 2.4990 11.711 85 13 6089 1 2.73 2.5453 11.486 85 13 6090 1 2.69 2.7101 11.367 85 13 6091 1 2.58 3.0592 12.128 85 13 6093 1 2.75 2.7837 11.908 85 13 6094 1 2.99 2.8318 11.561 85 13 6095 1 2.81 2.5368 11.521 85 13 6097 1 2.83 2.4724 11.284 85 13 6098 1 2.68 2.7961 11.338 85 13 6100 1 2.60 3.0388 10.934 85 13 6101 1 2.68 2.7561 11.587 85 13 6102 1 2.68 2.6991 11.551 85 13 6103 1 2.74 2.2342 11.831 85 13 6104 1 2.77 2.9027 11.419 85 13 6108 1 2.83 2.5345 11.253 85 13 6109 1 2.56 2.1227 11.482 85 13 6110 1 2.83 2.7278 10.790 85 13 6133 1 2.75 1.9679 10.770 85 13 6135 1 2.94 1.8145 10.978 85 13 6136 1 2.90 2.2281 11.819 85 13 6143 1 2.78 2.7407 12.032 85 13 6144 1 2.92 2.1267 11.426 85 13 6148 1 2.95 2.3617 12.101 85 13 6149 1 2.85 3.0125 11.527 85 13 6150 1 2.88 2.7660 11.378 85 13 6151 1 2.80 2.5945 10.761 85 13 6152 1 2.67 2.6774 11.255 85 13 6153 1 2.68 2.8584 11.255 85 13 6155 1 2.68 2.5499 11.586 85 13 6156 1 2.63 2.9087 11.875 85 13 6164 1 2.68 2.3690 11.434 85 13 6171 1 2.73 2.1316 11.666 85 13 6178 1 2.93 1.7505 11.647 85 13 6180 1 2.93 2.9588 11.382 85 13 6184 1 2.76 2.9683 11.504 85 13 6185 1 2.69 2.2866 11.375 85 13 6186 1 2.94 2.9157 11.666 85 13 6190 1 2.71 2.8697 11.293 85 13 6192 1 2.86 2.8181 11.164 85 13 6196 1 2.96 2.8365 11.889 85 13 6198 1 2.90 2.8120 12.595 85 13 6200 1 2.82 2.8194 11.898 85 13 6202 1 2.76 2.6617 12.409 85 13 6203 1 2.93 2.9438 12.504 85 13 6207 1 2.61 2.6403 12.013 85 13 6208 1 2.74 2.2860 12.091 85 13 6209 1 2.68 2.6565 11.550 85 13 6210 1 2.98 2.4922 12.175 85 13 6211 1 2.83 2.8555 12.164 85 13 6212 1 2.55 2.5542 11.963 85 13 6213 1 2.75 2.6964 11.797 85 13 6214 1 2.74 3.0804 11.802 85 13 6215 1 2.99 2.6820 11.860 85 13 6216 1 2.82 2.7696 11.801 85 13 6218 1 2.87 2.9682 11.751 85 13 6224 1 2.80 2.8801 11.879 85 13 6236 1 2.87 2.0723 11.908 85 13 6237 1 2.74 2.2169 11.955 85 13 6254 1 2.94 2.4988 11.916 85 13 6269 1 2.75 2.9236 12.262 85 13 6271 1 2.65 2.7380 11.907 85 13 6273 1 2.82 2.8548 12.121 85 13 6274 1 2.68 2.7685 12.193 85 13 6275 1 2.83 2.7719 12.416 85 13 6276 1 2.61 2.8150 11.742 85 13 6277 1 2.69 2.6866 12.320 85 13 6315 1 2.99 2.5672 11.796 85 13 6316 1 2.94 2.6048 11.816 85 13 6317 1 2.73 2.5149 11.821 85 13 6322 1 2.79 2.6942 12.063 85 13 6323 1 2.63 2.5621 11.806 85 13 6324 1 2.89 1.8463 12.086 85 13 6331 1 2.85 2.7506 12.276 85 13 6332 1 2.72 3.0107 12.274 85 13 6333 1 2.91 2.0171 12.497 85 13 6334 1 2.75 2.5652 12.565 85 13 6337 1 2.77 2.8285 11.967 85 13 6341 1 2.90 2.2507 12.237 85 13 6350 1 2.96 1.7590 11.915 85 13 6351 1 2.60 2.0927 12.291 85 13 6363 1 2.95 1.7627 12.070 85 13 6369 1 2.74 1.8564 11.977 85 13 6377 1 2.72 2.7647 12.001 85 13 6378 1 2.85 3.0578 11.749 85 13 6386 1 2.80 2.7462 11.907 85 13 6390 1 2.97 2.4847 11.676 85 13 6391 1 2.96 2.9281 12.049 85 13 6394 1 2.98 3.0903 12.239 85 13 6395 1 2.80 2.7174 12.072 85 13 6396 1 2.74 2.7505 12.095 85 13 6398 1 2.74 2.9960 12.520 85 13 6413 1 2.67 2.7410 11.746 85 13 6414 1 2.77 2.6492 11.783 85 13 6420 1 2.60 2.6720 11.641 85 13 6421 1 2.74 2.7680 12.008 85 13 6424 1 2.94 3.0899 11.188 85 13 6439 1 2.73 3.0984 12.131 85 13 6440 1 2.70 3.0974 11.299 85 13 6441 1 2.86 3.0174 11.846 85 13 6461 1 2.68 2.9348 11.123 85 13 6462 1 2.99 2.6644 11.403 85 13 6467 1 2.71 2.9474 12.377 85 13 6468 1 2.94 2.3515 11.415 85 13 6469 1 2.62 2.7883 12.295 85 13 6475 1 2.75 2.6933 11.622 85 13 6478 1 2.93 2.6392 11.616 85 13 6479 1 2.94 2.8517 11.845 85 13 6482 1 2.83 2.5138 11.785 85 13 6485 1 2.95 2.6607 11.863 85 13 6486 1 2.78 2.8206 11.717 85 13 6487 1 2.99 2.9359 11.885 85 13 6489 1 2.82 2.4992 11.771 85 13 6490 1 2.74 2.8073 12.171 85 13 6491 1 2.82 3.1018 11.733 85 13 6492 1 2.89 3.0736 12.573 85 13 6493 1 2.71 2.6358 12.697 85 13 6494 1 2.85 3.0466 12.548 85 13 6495 1 2.60 2.7791 11.594 85 13 6496 1 2.71 2.7310 11.819 85 13 6497 1 2.85 2.7407 12.147 85 13 6499 1 2.61 2.9491 12.023 85 13 6500 1 2.67 2.8838 12.670 85 13 6501 1 2.90 3.0212 12.484 85 13 6502 1 2.64 2.8487 12.193 85 13 6509 1 2.59 2.7238 11.398 85 13 6510 1 2.88 2.6619 12.003 85 13 6513 1 2.88 2.1637 11.834 85 13 6516 1 2.89 3.0240 11.725 85 13 6518 1 2.91 2.5710 11.228 85 13 6521 1 2.69 2.9150 11.269 85 13 6522 1 2.96 1.7638 11.901 85 13 6524 1 2.73 2.5945 11.814 85 13 6525 1 2.61 2.7666 11.723 85 13 6526 1 2.85 2.4542 12.031 85 13 6527 1 2.79 2.8849 12.102 85 13 6534 1 2.93 1.8333 12.103 85 13 6535 1 2.70 3.0327 11.804 85 13 6536 1 2.99 2.7618 11.784 85 13 6541 1 3.00 2.2989 12.217 85 13 6542 1 2.79 2.4576 11.959 85 13 6543 1 2.73 2.9003 11.748 85 13 6545 1 2.71 2.9941 11.886 85 13 6546 1 2.96 2.9978 11.983 85 13 6547 1 2.86 2.6429 12.232 85 13 6548 1 2.79 2.6354 11.652 85 13 6550 1 2.82 2.9598 11.877 85 13 6552 1 2.54 2.8193 12.157 85 13 6553 1 2.69 2.8141 12.036 85 13 6554 1 2.62 2.4527 11.725 85 13 6557 1 2.78 2.9637 11.767 85 13 6558 1 2.73 2.9266 11.817 85 13 6559 1 2.97 2.8166 12.019 85 13 6561 1 2.89 2.8289 12.493 85 13 6562 1 2.90 2.7952 12.440 85 13 6563 1 2.95 2.6855 12.226 85 13 6564 1 2.93 2.9222 12.265 85 13 6565 1 2.87 2.6298 12.249 85 13 6566 1 2.87 2.3879 12.547 85 13 6567 1 2.68 2.5306 11.860 85 13 6570 1 2.96 2.0553 11.548 85 13 6574 1 2.77 2.6953 11.760 85 13 6575 1 2.89 2.9959 11.972 85 13 6576 1 2.78 2.7986 12.078 85 13 6578 1 2.70 2.9463 12.089 85 13 6579 1 2.81 2.8919 12.006 85 13 6580 1 2.65 2.8322 11.978 85 13 6581 1 2.95 2.7351 12.274 85 13 6582 1 2.85 2.4294 12.170 85 13 6583 1 2.93 2.4498 11.862 85 13 6584 1 2.72 2.4949 11.909 85 13 6585 1 2.74 2.4094 11.997 85 13 6586 1 2.80 2.9856 12.110 85 13 6591 1 2.85 2.9028 11.602 85 13 6592 1 2.68 2.8793 11.909 85 13 6593 1 2.95 1.7768 11.811 85 13 6595 1 2.95 2.7530 12.100 85 13 6606 1 2.84 2.6872 12.160 85 13 6608 1 2.83 2.5800 11.317 85 13 6609 1 2.88 2.6091 11.878 85 13 6611 1 2.91 1.7780 12.132 85 13 6616 1 2.78 2.7448 11.798 85 13 6617 1 2.92 2.6674 11.394 85 13 6618 1 2.74 2.9001 11.673 85 13 6619 1 2.78 2.7333 11.401 85 13 6620 1 2.74 2.7124 11.917 85 13 6624 1 2.75 2.8472 11.846 85 13 6629 1 2.82 2.9241 12.132 85 13 6630 1 2.88 2.8176 12.585 85 13 6631 1 2.76 3.0772 11.911 85 13 6632 1 3.00 2.9786 12.670 85 13 6636 1 2.98 2.0665 11.963 85 13 6637 1 2.95 2.6331 12.082 ## Starting information for simulation # 14 ## Starting information for simulation # 15 ## Starting information for simulation # 16 ## 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 ## Starting information for simulation # 26 ## Starting information for simulation # 27 ## Starting information for simulation # 28 ## Starting information for simulation # 29 85 29 6440 1 2.91 2.5353 12.046 85 29 6443 1 2.94 2.4562 12.014 85 29 6444 1 2.88 2.9289 12.448 85 29 6445 1 2.82 3.0543 11.949 85 29 6446 1 2.83 2.6069 12.471 85 29 6447 1 2.85 2.8039 12.527 85 29 6450 1 2.69 3.0774 12.268 85 29 6457 1 2.97 1.9118 12.940 85 29 6465 1 2.96 2.0700 12.941 85 29 6474 1 2.87 2.1030 12.292 85 29 6477 1 2.95 2.6098 12.139 85 29 6497 1 2.80 2.4705 12.751 85 29 6498 1 2.77 2.9331 12.280 85 29 6499 1 2.87 2.6188 12.483 85 29 6500 1 2.52 2.6060 12.197 85 29 6502 1 2.75 3.0074 11.896 85 29 6503 1 2.80 2.4072 12.431 85 29 6506 1 2.88 2.0696 13.095 85 29 6544 1 2.77 2.4882 12.205 85 29 6546 1 2.99 1.8490 12.428 85 29 6547 1 2.87 1.8460 12.718 85 29 6550 1 2.99 2.2811 12.036 85 29 6559 1 2.95 2.3458 12.393 85 29 6563 1 2.75 2.3815 12.204 85 29 6565 1 2.62 2.6553 12.096 85 29 6568 1 2.86 2.2234 11.776 85 29 6570 1 2.88 1.7655 12.298 85 29 6576 1 2.99 2.1140 12.435 85 29 6584 1 2.80 2.1542 12.224 85 29 6592 1 2.90 1.8311 12.680 85 29 7456 1 2.77 2.4464 12.448 85 29 7457 1 2.91 2.4850 12.368 85 29 7458 1 2.84 2.8251 12.537 85 29 7460 1 2.94 2.4124 12.510 85 29 7518 1 2.98 1.9158 12.366 85 29 7521 1 2.84 2.0680 12.212 85 29 7525 1 2.96 2.2939 12.236 85 29 7527 1 2.96 2.2352 13.007 85 29 7537 1 2.74 2.1324 12.224 85 29 7541 1 2.97 2.1329 12.364 85 29 7550 1 2.90 1.8867 12.835 85 29 7551 1 2.80 1.8935 12.839 85 29 7587 1 2.99 1.7855 13.002 85 29 7596 1 3.00 1.8589 12.163 85 29 7597 1 2.88 1.8289 12.253 85 29 7608 1 2.65 2.0893 12.593 85 29 7611 1 2.92 2.2868 12.570 85 29 7614 1 2.93 2.5788 12.528 85 29 7618 1 2.90 2.3090 12.423 85 29 7621 1 2.85 2.3877 12.324 85 29 7622 1 2.79 1.8070 12.320 85 29 7623 1 2.60 2.4489 11.549 85 29 7624 1 2.70 2.6572 11.768 85 29 7635 1 2.85 2.3718 13.173 85 29 7636 1 2.75 2.4858 12.504 85 29 7637 1 3.00 2.7034 12.035 85 29 7638 1 2.66 3.0213 11.898 85 29 7640 1 2.73 2.8822 12.250 85 29 7641 1 2.96 2.3060 12.268 85 29 7642 1 2.68 2.8154 12.046 85 29 7644 1 2.74 2.6309 11.792 85 29 7645 1 2.73 2.9431 11.728 85 29 7646 1 2.77 2.5892 11.850 85 29 7647 1 2.71 2.8498 12.133 85 29 7648 1 2.74 2.9944 11.536 85 29 7649 1 2.75 2.8200 12.040 85 29 7650 1 2.88 3.0125 11.819 85 29 7652 1 2.87 1.9052 12.432 85 29 7654 1 2.71 2.3927 11.555 85 29 7655 1 2.62 2.4929 11.772 85 29 7656 1 2.69 2.8223 12.255 85 29 7657 1 2.80 2.8458 12.620 85 29 7658 1 2.70 2.9980 12.450 85 29 7659 1 2.73 2.8067 12.587 85 29 7660 1 2.75 2.6055 12.176 85 29 7661 1 2.79 2.7094 12.150 85 29 7662 1 2.67 2.7443 11.998 85 29 7663 1 2.89 2.9589 12.218 85 29 7664 1 2.55 2.9582 12.133 85 29 7665 1 2.63 3.0302 12.228 85 29 7666 1 2.67 2.8093 12.325 85 29 7667 1 2.69 2.8234 12.157 85 29 7668 1 2.89 2.7644 12.344 85 29 7669 1 2.71 2.8451 12.563 85 29 7671 1 2.73 2.7241 12.322 85 29 7672 1 2.66 2.4775 12.054 85 29 7673 1 2.94 2.7989 12.004 85 29 7674 1 2.67 2.6765 12.207 85 29 7675 1 2.75 2.6604 12.153 85 29 7676 1 2.75 2.8376 11.879 ## 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 85 36 129 1 2.65 2.9884 8.145 85 36 130 1 2.66 2.1080 8.798 85 36 132 1 2.97 2.1841 8.656 85 36 159 1 2.68 2.9406 8.907 85 36 162 1 2.95 2.8060 9.113 85 36 164 1 2.74 2.8307 9.169 85 36 165 1 2.74 3.0766 8.135 85 36 167 1 2.89 2.8788 8.832 85 36 169 1 2.73 2.9014 9.309 85 36 170 1 2.85 3.1027 9.003 85 36 179 1 2.92 2.1643 10.040 85 36 193 1 2.96 1.7733 9.305 85 36 196 1 2.90 1.9726 9.183 85 36 202 1 2.79 1.7649 9.533 85 36 203 1 2.68 2.8440 9.252 85 36 211 1 2.96 1.7868 9.286 85 36 216 1 2.86 1.8937 9.330 85 36 226 1 2.90 1.7827 9.008 85 36 234 1 2.97 1.8179 9.565 85 36 236 1 2.91 1.8166 9.119 85 36 240 1 2.85 2.8649 9.139 85 36 241 1 2.65 3.0232 9.804 85 36 246 1 2.84 2.6276 9.569 85 36 287 1 2.78 3.0597 9.384 85 36 296 1 2.77 1.8560 9.422 85 36 298 1 2.91 2.1574 9.952 85 36 300 1 2.98 1.9687 9.884 85 36 301 1 2.96 1.7498 9.193 85 36 302 1 2.86 2.2230 9.821 85 36 317 1 2.83 2.0460 8.544 85 36 3639 1 2.69 2.7010 8.944 85 36 3641 1 2.78 2.6945 8.518 85 36 3642 1 2.84 2.1301 8.560 85 36 3643 1 2.84 2.2291 8.826 85 36 3644 1 2.79 2.8843 9.186 85 36 3646 1 2.99 2.4717 9.674 85 36 3666 1 2.95 1.9600 8.855 85 36 3787 1 2.99 2.1340 8.866 85 36 5561 1 2.67 2.7346 9.184 85 36 5562 1 2.66 2.8140 9.039 85 36 5563 1 2.75 2.8975 9.316 85 36 5564 1 2.94 2.3667 9.872 85 36 5567 1 2.87 2.7027 9.658 85 36 5569 1 2.74 2.9692 9.146 85 36 5570 1 2.90 2.5997 9.832 85 36 5571 1 2.68 2.4761 9.045 85 36 5572 1 2.85 2.4682 9.231 85 36 5574 1 2.96 2.9167 9.424 85 36 5579 1 2.70 2.7420 10.484 85 36 5580 1 2.86 1.8235 9.433 85 36 5582 1 2.99 2.4796 9.434 85 36 5660 1 2.58 2.8083 9.804 85 36 5662 1 2.69 2.7991 9.857 85 36 5665 1 2.88 2.0694 10.152 85 36 5668 1 2.63 2.9454 10.444 85 36 5675 1 2.94 2.2924 9.674 85 36 5682 1 2.79 2.2345 9.233 85 36 5692 1 2.98 2.6314 9.721 85 36 5694 1 2.92 2.4762 9.713 85 36 5695 1 2.74 2.7387 9.478 85 36 5696 1 2.76 2.5030 9.558 85 36 5708 1 2.61 2.5888 10.465 85 36 5825 1 2.77 2.4065 9.877 85 36 5830 1 2.97 2.2207 9.769 85 36 5833 1 2.89 2.7592 9.906 85 36 5834 1 2.98 2.3407 9.221 85 36 5836 1 2.82 3.0227 9.605 85 36 5837 1 2.70 2.8764 9.589 85 36 6056 1 2.97 2.9656 10.178