# Bonding information for index 81 -- 0MA_12@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 81 5 5597 1 2.85 2.5550 11.699 81 5 6151 1 2.72 2.0744 12.045 81 5 6387 1 2.83 2.1440 12.701 81 5 6390 1 2.89 2.7712 12.261 81 5 6391 1 2.73 2.4820 12.144 81 5 6392 1 2.93 2.6910 11.490 81 5 6394 1 2.77 2.6919 11.866 81 5 6400 1 2.95 2.6013 11.868 81 5 6401 1 2.63 2.5707 12.291 81 5 6402 1 2.73 2.7101 12.048 81 5 6403 1 2.79 2.7166 12.106 81 5 6404 1 2.75 2.8070 11.841 81 5 6405 1 2.67 2.7040 11.985 81 5 6406 1 2.69 2.4947 11.793 81 5 6407 1 2.95 2.5193 11.801 81 5 6408 1 2.97 3.0025 12.574 81 5 6409 1 2.81 2.2145 12.290 81 5 6412 1 2.92 2.8690 12.249 81 5 6413 1 2.97 2.6285 12.009 81 5 6414 1 2.82 2.8360 12.436 81 5 6421 1 2.80 2.5666 12.912 81 5 6422 1 2.61 2.7525 12.489 81 5 6423 1 2.81 2.7614 12.839 81 5 6424 1 2.83 2.6116 12.822 81 5 6434 1 2.80 2.3880 10.867 ## 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 ## Starting information for simulation # 15 81 15 5566 1 2.82 2.1600 12.022 81 15 7066 1 2.90 2.6289 10.920 ## Starting information for simulation # 16 ## Starting information for simulation # 17 ## Starting information for simulation # 18 81 18 9305 1 2.81 1.9668 11.504 81 18 9375 1 2.93 2.8794 13.505 81 18 9377 1 2.73 2.5918 13.710 81 18 9378 1 2.74 2.6504 13.408 81 18 9379 1 2.76 2.9193 12.984 81 18 9380 1 2.68 2.5562 13.332 81 18 9381 1 2.85 2.7640 13.407 81 18 9382 1 2.62 2.6759 13.911 81 18 9440 1 2.84 2.5706 13.741 81 18 9441 1 2.70 2.8415 13.884 81 18 9443 1 2.80 2.9480 13.735 81 18 9444 1 2.66 2.6713 13.591 81 18 9446 1 2.66 2.8477 13.293 81 18 9447 1 2.56 2.9730 13.485 81 18 9448 1 2.58 2.8991 14.121 81 18 9449 1 2.64 2.6265 13.311 81 18 9451 1 2.78 2.8561 13.894 81 18 9452 1 2.63 2.9023 13.826 81 18 9453 1 2.65 2.7650 13.347 81 18 9454 1 2.59 3.0577 13.280 81 18 9455 1 2.85 2.8233 13.498 81 18 9456 1 2.70 2.8768 13.300 81 18 9457 1 2.70 2.9249 13.282 81 18 9458 1 2.89 3.0055 13.529 81 18 9459 1 2.76 2.1703 13.408 81 18 9461 1 2.67 3.0082 13.709 81 18 9462 1 2.68 2.7287 13.868 81 18 9463 1 2.68 2.9342 13.492 81 18 9464 1 2.73 2.5064 13.829 81 18 9465 1 2.76 3.1139 13.920 81 18 9466 1 2.90 2.9111 13.864 81 18 9467 1 2.73 2.7968 13.843 81 18 9468 1 2.82 2.5812 13.248 81 18 9469 1 2.85 2.9462 13.792 81 18 9470 1 2.79 2.9341 13.942 81 18 9471 1 2.68 2.9519 13.477 81 18 9472 1 2.92 2.3210 13.786 81 18 9473 1 2.98 2.1621 13.065 81 18 9475 1 2.80 2.7359 13.429 81 18 9480 1 2.64 2.7714 13.796 81 18 9482 1 2.61 2.5780 13.944 81 18 9483 1 2.71 3.0214 13.814 81 18 9484 1 2.62 2.7574 13.792 81 18 9485 1 2.68 2.6322 13.779 81 18 9486 1 2.70 2.7524 13.647 81 18 9487 1 2.76 3.0159 13.760 81 18 9488 1 2.82 2.6261 13.934 81 18 9489 1 2.55 2.9863 13.810 81 18 9490 1 2.87 2.8694 13.909 81 18 9491 1 2.58 2.7064 14.173 81 18 9492 1 2.67 2.5892 14.134 81 18 9493 1 2.59 2.9091 14.005 81 18 9494 1 2.87 2.7948 14.144 81 18 9495 1 2.58 2.8992 13.141 81 18 9496 1 2.63 2.6795 13.555 81 18 9497 1 2.71 3.1189 13.735 81 18 9498 1 2.58 2.8546 14.011 81 18 9499 1 2.65 3.0037 13.085 81 18 9503 1 2.62 3.0036 13.918 81 18 9504 1 2.75 2.9975 14.470 81 18 9505 1 2.64 2.7087 14.012 81 18 9506 1 2.70 3.0444 13.737 81 18 9507 1 2.68 2.5728 13.999 81 18 9508 1 2.67 2.7779 14.243 81 18 9509 1 2.82 2.7042 13.674 81 18 9511 1 2.78 3.0029 13.802 81 18 9513 1 2.71 2.6844 13.892 81 18 9514 1 2.92 2.9463 13.442 81 18 9515 1 2.69 2.7525 13.806 81 18 9517 1 2.83 2.7827 13.634 81 18 9518 1 2.67 2.7113 13.359 81 18 9519 1 2.71 2.6993 13.878 81 18 9520 1 2.75 2.8999 13.536 81 18 9522 1 2.66 2.8506 13.439 81 18 9523 1 2.76 2.9090 13.491 81 18 9524 1 2.59 2.9680 13.756 81 18 9525 1 2.96 2.7928 14.037 81 18 9526 1 2.73 2.5926 13.562 81 18 9527 1 2.69 2.5400 13.219 81 18 9528 1 2.86 2.4428 13.302 81 18 9529 1 2.63 2.5684 13.238 81 18 9530 1 2.98 2.3824 13.129 81 18 9531 1 2.97 2.5168 12.938 81 18 9548 1 2.62 3.0652 12.674 ## 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 81 25 2173 1 2.73 3.0433 12.657 81 25 2202 1 2.88 3.0356 14.484 81 25 2203 1 2.90 2.9711 14.085 81 25 2204 1 2.85 2.9561 14.231 81 25 2208 1 2.82 2.2835 14.379 81 25 2209 1 2.78 2.5073 14.292 81 25 2214 1 2.95 3.1114 14.089 81 25 2215 1 2.83 2.1336 14.386 81 25 2216 1 2.82 2.8007 13.731 81 25 2218 1 2.82 2.5442 14.205 81 25 2219 1 2.79 2.0680 14.432 81 25 2220 1 2.88 2.7674 14.322 81 25 2221 1 2.79 2.5869 14.184 81 25 2222 1 2.76 2.3571 14.391 81 25 2224 1 2.68 2.8619 13.870 81 25 2226 1 2.71 2.8152 14.317 81 25 2227 1 2.74 2.4172 14.308 81 25 2229 1 2.83 2.0414 14.131 81 25 2230 1 2.61 2.6421 14.435 81 25 2231 1 2.95 3.0103 14.266 81 25 2232 1 2.65 2.5375 14.266 81 25 2233 1 2.80 2.3732 14.322 81 25 2235 1 2.74 2.6179 14.246 81 25 2236 1 2.97 2.5516 14.436 81 25 2238 1 2.91 2.8585 13.963 81 25 2239 1 2.75 2.3272 13.799 81 25 2240 1 2.82 2.6909 14.265 81 25 2285 1 2.87 2.5348 13.036 81 25 2287 1 2.77 2.6739 13.553 81 25 2288 1 2.85 2.7867 13.098 81 25 2289 1 2.78 3.0011 13.004 81 25 2290 1 2.93 2.8839 12.258 81 25 2296 1 2.81 2.4308 12.853 81 25 2298 1 2.74 2.7161 11.966 ## Starting information for simulation # 26 81 26 8655 1 2.90 2.8256 11.647 81 26 8662 1 2.74 2.7836 11.439 81 26 8664 1 2.98 2.0020 12.362 81 26 8665 1 2.72 2.2318 11.922 81 26 8666 1 2.93 2.7053 11.609 81 26 8667 1 2.96 2.5041 12.111 81 26 8668 1 2.97 2.6768 11.608 81 26 8669 1 2.77 2.6759 11.652 81 26 8670 1 3.00 2.6609 11.588 81 26 8671 1 2.96 2.7334 11.790 81 26 8725 1 2.81 2.8603 12.233 81 26 8726 1 2.69 2.7849 11.013 81 26 8727 1 2.89 2.1788 10.654 81 26 8730 1 2.95 2.5584 11.270 81 26 8731 1 2.94 2.7032 11.292 81 26 8732 1 2.96 2.4464 11.650 81 26 8733 1 2.86 3.0418 11.000 81 26 8734 1 2.72 2.6584 11.986 81 26 8735 1 2.84 2.2747 11.345 81 26 8736 1 2.91 2.7149 11.319 81 26 8737 1 2.94 2.1150 11.203 81 26 8738 1 2.61 2.7666 10.782 81 26 8846 1 2.76 2.8903 11.953 81 26 9369 1 2.77 2.9281 11.865 81 26 9370 1 2.76 2.8869 12.392 81 26 9372 1 2.64 2.6764 11.706 81 26 9407 1 2.67 2.4119 11.679 81 26 9413 1 2.74 2.7221 11.979 81 26 9414 1 2.84 2.8118 12.087 81 26 9415 1 2.83 2.8799 11.694 81 26 9416 1 2.80 2.9423 11.679 81 26 9417 1 2.94 2.0535 12.186 81 26 9660 1 2.95 2.7515 11.986 81 26 9661 1 2.78 2.9245 11.444 81 26 9663 1 2.85 2.6002 11.561 ## Starting information for simulation # 27 ## Starting information for simulation # 28 ## Starting information for simulation # 29 81 29 628 1 2.76 2.7601 13.555 81 29 629 1 2.96 2.5868 13.456 81 29 631 1 2.81 2.5231 14.435 81 29 632 1 2.77 2.5704 13.685 81 29 639 1 2.77 1.9008 14.114 81 29 641 1 2.95 1.8594 13.742 81 29 656 1 2.96 1.7956 13.335 81 29 657 1 3.00 2.1276 13.498 81 29 658 1 2.81 2.4897 13.100 81 29 659 1 2.80 2.9905 13.040 81 29 666 1 2.80 2.9980 13.555 81 29 667 1 2.67 2.3158 13.782 81 29 669 1 2.79 2.7427 13.582 81 29 671 1 2.62 2.5448 13.963 81 29 672 1 2.66 2.9416 13.932 81 29 673 1 2.80 2.4505 13.760 81 29 674 1 2.86 2.5695 14.191 81 29 675 1 2.93 2.0491 13.317 81 29 758 1 2.77 3.0320 13.647 81 29 976 1 2.77 2.3405 12.303 81 29 978 1 2.73 2.9911 12.109 81 29 979 1 2.91 2.6930 12.047 81 29 983 1 2.76 3.0939 12.221 81 29 984 1 2.99 2.5867 12.177 81 29 986 1 2.98 2.8804 12.830 81 29 987 1 2.84 2.8774 12.701 81 29 993 1 2.76 2.8635 12.481 81 29 995 1 2.92 2.0749 13.159 81 29 997 1 2.73 2.3363 12.991 81 29 1008 1 2.97 1.8551 13.623 81 29 1016 1 2.89 1.8884 12.776 81 29 1019 1 2.69 2.4451 12.896 81 29 1020 1 2.81 2.1974 12.858 81 29 1024 1 2.92 2.1755 13.126 81 29 3787 1 2.76 2.4574 13.167 81 29 3789 1 2.90 2.8610 13.007 81 29 3790 1 2.94 2.5482 13.887 81 29 3799 1 2.85 2.7200 13.735 81 29 3800 1 2.73 2.5063 13.525 81 29 4607 1 2.96 2.7968 13.522 81 29 4633 1 2.78 2.5086 12.602 81 29 4635 1 2.89 2.9747 13.188 81 29 5291 1 2.99 2.6462 12.165 81 29 5295 1 2.90 2.3661 12.771 81 29 5296 1 2.90 2.6816 12.508 81 29 5470 1 2.96 2.8101 12.955 81 29 5498 1 2.94 2.2815 12.664 81 29 5505 1 2.67 2.7927 12.714 81 29 5679 1 2.96 1.8292 12.616 81 29 5681 1 2.82 2.2214 12.649 81 29 5683 1 2.83 2.8817 13.411 81 29 5684 1 2.83 2.8148 13.452 81 29 5685 1 2.98 2.1036 13.369 81 29 5686 1 2.93 2.8952 13.815 81 29 5687 1 2.66 2.9000 13.406 81 29 5688 1 2.63 3.0723 13.359 81 29 5691 1 2.72 3.0479 13.644 81 29 5692 1 2.69 2.6661 13.593 81 29 5693 1 2.85 2.9198 13.435 81 29 5694 1 2.63 2.4710 13.899 81 29 5695 1 2.55 2.4313 13.383 81 29 5696 1 2.83 2.9322 13.706 81 29 5697 1 2.60 2.5244 13.521 81 29 5701 1 2.96 1.7497 13.541 81 29 5703 1 2.92 1.8115 13.390 81 29 5706 1 2.93 2.5639 13.585 81 29 5707 1 2.45 2.5965 13.205 81 29 5708 1 2.76 2.4965 13.567 81 29 5709 1 2.79 2.3861 13.202 81 29 5710 1 2.91 2.4906 12.951 81 29 5712 1 2.86 2.1699 12.927 81 29 5713 1 2.73 2.9462 13.180 81 29 5714 1 2.79 2.6713 13.149 81 29 5715 1 2.77 2.7270 12.583 81 29 5717 1 2.70 2.9761 12.866 81 29 5718 1 2.66 2.9769 13.378 81 29 5719 1 2.75 2.7942 13.533 81 29 5720 1 2.79 2.7249 13.862 81 29 5721 1 2.63 2.8529 13.488 81 29 5722 1 2.69 2.7793 13.471 81 29 5723 1 2.84 2.7917 13.546 81 29 5724 1 2.81 2.6136 13.639 81 29 5725 1 2.70 2.8911 13.677 81 29 5727 1 2.96 3.0057 13.543 81 29 5728 1 2.84 2.7334 13.755 81 29 5729 1 2.92 3.0314 13.833 81 29 5730 1 2.88 2.8252 14.028 81 29 5731 1 2.62 2.8553 14.081 81 29 5732 1 2.67 2.5924 13.449 81 29 5733 1 2.65 2.9161 13.668 81 29 5734 1 2.61 2.9884 13.625 81 29 5735 1 2.70 2.9128 13.495 81 29 5736 1 2.96 2.4664 13.095 81 29 5737 1 2.85 2.8531 13.248 81 29 5738 1 2.92 2.8890 14.131 81 29 5739 1 2.77 2.4495 13.786 81 29 5740 1 2.66 2.4988 13.506 81 29 5741 1 2.61 2.7534 13.835 81 29 5742 1 2.92 2.7710 13.586 81 29 5743 1 2.65 2.6673 13.502 81 29 5744 1 2.56 2.7998 13.527 81 29 5745 1 2.74 3.0298 13.462 81 29 5746 1 2.70 2.8722 13.637 81 29 5760 1 2.67 2.2851 13.663 81 29 5761 1 2.76 2.6216 13.473 81 29 5762 1 2.99 2.3514 12.932 81 29 5766 1 2.65 2.6133 12.915 81 29 5767 1 2.63 2.7890 13.446 81 29 5770 1 2.57 3.0121 13.192 81 29 5771 1 2.76 2.6022 13.458 81 29 5772 1 2.75 2.7813 13.034 81 29 5773 1 2.53 2.4297 13.719 81 29 5774 1 2.67 2.9143 13.083 81 29 5777 1 2.78 2.4019 12.893 81 29 5778 1 2.74 2.8392 13.360 81 29 5779 1 2.77 2.9371 12.880 81 29 5782 1 2.81 2.8930 12.999 81 29 5784 1 2.70 2.8175 13.328 81 29 5785 1 2.77 2.9083 13.564 81 29 5786 1 2.68 2.8368 13.984 81 29 5788 1 2.86 2.6980 13.215 81 29 5789 1 2.95 3.0320 13.385 81 29 5790 1 2.71 2.9011 13.572 81 29 5791 1 2.70 2.6205 13.162 81 29 5792 1 2.58 2.8850 13.020 81 29 5794 1 2.94 2.7994 13.533 81 29 5796 1 2.73 2.5167 13.864 81 29 5797 1 2.95 2.5593 13.514 81 29 5798 1 2.70 2.7186 13.484 81 29 5799 1 2.92 2.6037 13.157 81 29 5800 1 2.79 2.3270 13.497 81 29 5801 1 2.94 2.6148 13.177 81 29 5802 1 2.81 1.8827 13.551 81 29 5803 1 2.74 2.9478 13.137 81 29 5806 1 2.68 2.7623 13.150 81 29 5807 1 2.95 2.2438 13.815 81 29 5814 1 2.90 2.7584 13.536 81 29 5816 1 2.66 2.8895 13.064 81 29 5818 1 2.74 3.1353 12.982 81 29 5819 1 2.70 2.9338 13.381 81 29 5821 1 2.93 2.1846 13.188 81 29 5823 1 2.85 2.9259 12.725 81 29 5825 1 2.78 2.4076 12.802 81 29 5829 1 2.91 2.7446 12.576 81 29 5830 1 2.90 2.9897 12.530 81 29 5831 1 2.60 2.8215 12.906 81 29 5832 1 2.82 2.6216 12.816 81 29 5834 1 2.98 2.9942 12.760 81 29 5835 1 2.92 2.7407 12.794 81 29 5836 1 2.88 2.4168 13.073 81 29 5837 1 2.79 2.8556 12.925 81 29 5838 1 2.71 2.4642 12.733 81 29 5839 1 3.00 3.0234 13.497 81 29 5841 1 2.73 2.9800 13.070 81 29 5842 1 2.93 2.7725 13.235 81 29 5846 1 2.70 2.6872 13.377 81 29 5847 1 2.95 2.4603 13.445 81 29 5848 1 2.64 2.8815 13.501 81 29 5849 1 2.81 2.8236 13.331 81 29 5850 1 2.72 2.7586 13.458 81 29 5851 1 2.67 2.9094 13.692 81 29 5852 1 2.77 2.7790 13.514 81 29 5853 1 2.68 2.7157 13.536 81 29 5854 1 2.78 2.8195 13.732 81 29 5855 1 2.58 2.7930 13.813 81 29 5856 1 2.73 2.4107 13.210 81 29 5858 1 2.58 2.9395 13.966 81 29 5859 1 2.79 3.0175 14.147 81 29 5861 1 2.93 1.8341 13.996 81 29 5862 1 2.84 2.9554 13.805 81 29 5863 1 2.83 2.7114 13.786 81 29 5864 1 2.82 2.7709 13.487 81 29 5865 1 2.94 2.8229 14.055 81 29 5866 1 2.95 2.4969 14.188 81 29 5867 1 2.78 2.8597 14.241 81 29 5868 1 2.79 2.8204 13.826 81 29 5869 1 2.85 2.9271 14.360 81 29 5870 1 2.98 2.6005 14.041 81 29 5871 1 2.76 3.0970 13.836 81 29 5872 1 2.60 2.2976 13.527 81 29 5873 1 2.75 2.7368 13.173 81 29 5874 1 2.82 2.8805 13.260 81 29 5875 1 2.91 2.6926 13.257 81 29 5876 1 2.77 2.7536 13.123 81 29 5877 1 2.58 3.0794 12.825 81 29 5878 1 2.73 2.7139 12.756 81 29 5884 1 2.67 2.8919 12.472 81 29 5885 1 2.77 2.6629 12.445 81 29 5887 1 2.65 2.8496 12.236 81 29 5920 1 2.90 2.8694 13.285 81 29 5921 1 2.74 2.6205 13.686 81 29 5922 1 2.90 2.4570 13.508 81 29 5924 1 2.96 2.6921 14.277 81 29 5925 1 2.99 2.6182 13.901 81 29 5926 1 2.84 2.4574 14.015 81 29 5927 1 2.70 2.7314 12.964 81 29 5928 1 2.70 2.7437 13.433 81 29 5929 1 2.78 2.5852 14.214 81 29 5930 1 2.69 2.8854 13.469 81 29 5942 1 2.90 2.6155 13.332 81 29 5943 1 2.91 2.4473 13.585 81 29 5990 1 2.68 2.7541 13.513 81 29 5991 1 2.93 2.8649 13.852 81 29 5995 1 2.83 3.0267 13.064 ## Starting information for simulation # 30 81 30 1837 1 2.68 2.5315 13.007 81 30 1838 1 2.75 2.7365 13.647 ## Starting information for simulation # 31 81 31 9604 1 2.78 2.8078 12.055 81 31 9608 1 2.75 2.6251 11.683 81 31 9772 1 2.72 2.7195 11.523 81 31 9777 1 2.91 2.6387 12.200 81 31 9778 1 2.90 2.4541 12.374 81 31 9783 1 2.85 2.9041 12.835 ## 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 81 36 2767 1 2.84 2.5734 7.785 81 36 2769 1 2.66 2.8748 7.547 81 36 2771 1 2.88 2.9426 8.506 81 36 2775 1 2.65 2.7562 7.899 81 36 2776 1 2.92 2.6541 7.823 81 36 2777 1 2.97 1.9454 7.992 81 36 2779 1 2.95 2.4045 8.121 81 36 2781 1 2.93 2.4689 7.929 81 36 2785 1 2.94 2.4084 7.853 81 36 2786 1 2.80 2.8034 7.691 81 36 2787 1 2.63 3.0421 7.890 81 36 2788 1 2.70 2.9225 7.878 81 36 2795 1 2.91 2.5619 7.362 81 36 2796 1 2.73 2.9359 7.934