# Bonding information for index 100 -- 0MA_12@O6 0MA_13@H2O 0MA_13@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 # 4 100 4 3675 1 2.99 2.6322 11.313 100 4 3676 1 2.93 2.3241 12.008 100 4 3677 1 2.68 2.7615 12.164 100 4 3678 1 2.65 3.0568 12.302 ## Starting information for simulation # 5 ## Starting information for simulation # 6 ## Starting information for simulation # 7 ## Starting information for simulation # 8 ## Starting information for simulation # 9 100 9 6402 1 2.80 2.9796 12.436 100 9 6404 1 2.84 2.8958 12.676 100 9 6405 1 2.73 2.7120 12.381 100 9 6407 1 2.77 2.9912 12.604 100 9 6408 1 2.83 2.9292 12.693 100 9 6631 1 2.75 2.2417 12.386 100 9 6632 1 2.88 2.7297 12.456 100 9 6662 1 2.66 2.3777 13.261 100 9 6663 1 2.62 2.7864 13.246 100 9 6715 1 2.89 2.8935 12.719 100 9 6716 1 2.85 2.5282 12.162 100 9 6717 1 2.75 2.8742 12.508 100 9 6718 1 2.72 3.0045 12.609 100 9 6719 1 2.80 3.0595 12.401 100 9 6720 1 2.87 3.0597 12.406 100 9 6722 1 2.67 1.8357 12.342 100 9 6723 1 2.84 2.8522 12.844 100 9 6724 1 2.95 2.6314 12.344 100 9 6725 1 2.83 2.8284 12.036 100 9 6726 1 2.57 2.8646 12.155 100 9 6727 1 2.99 2.7756 11.810 100 9 6728 1 2.77 2.8295 12.396 100 9 6729 1 2.79 3.0428 12.843 100 9 6730 1 2.74 2.7947 12.082 100 9 6732 1 2.71 2.9082 12.494 100 9 6733 1 2.87 2.6291 12.694 100 9 6735 1 2.67 3.0142 12.046 100 9 6736 1 2.78 2.9958 11.502 100 9 6738 1 2.70 2.7774 11.551 100 9 6740 1 2.80 2.7753 11.548 100 9 6741 1 2.76 2.8231 11.549 100 9 6742 1 3.00 2.7491 11.564 100 9 6743 1 2.92 2.5525 12.733 100 9 6744 1 2.87 2.9065 12.722 100 9 6745 1 2.96 3.0149 12.522 100 9 6748 1 2.77 2.9990 12.683 100 9 6749 1 2.84 2.7184 12.665 100 9 6751 1 2.57 2.7527 12.399 100 9 6752 1 2.93 2.7903 11.619 100 9 6753 1 2.79 2.5142 11.219 100 9 6755 1 2.69 2.9306 12.120 100 9 6756 1 2.72 2.9008 12.368 100 9 6757 1 2.86 2.9868 12.338 100 9 6758 1 2.87 2.8710 12.512 100 9 6761 1 2.77 2.5404 12.230 100 9 6762 1 2.75 3.0223 12.953 100 9 6763 1 2.88 2.5808 12.240 100 9 6764 1 2.89 3.0637 12.835 100 9 6765 1 2.82 2.6580 12.481 100 9 6766 1 2.72 2.9604 12.180 100 9 6767 1 2.75 2.7835 12.352 100 9 6768 1 2.67 2.7398 12.855 100 9 6769 1 2.82 2.7064 12.500 100 9 6770 1 2.84 2.8928 12.367 100 9 6771 1 2.77 3.0610 12.237 100 9 6772 1 2.98 2.8526 12.001 100 9 6773 1 2.89 2.7250 12.270 100 9 6774 1 2.83 2.8137 12.884 100 9 6776 1 2.95 3.1068 12.717 100 9 7028 1 2.91 2.6527 12.490 100 9 7106 1 2.99 2.5467 12.309 100 9 7107 1 2.78 2.8445 12.574 100 9 7108 1 2.81 2.7769 12.356 100 9 7109 1 2.81 2.7660 12.534 100 9 7110 1 2.77 2.9139 12.703 100 9 7234 1 2.98 3.0458 12.393 100 9 7235 1 2.70 2.9580 12.064 100 9 7236 1 2.79 2.8154 12.079 100 9 7237 1 2.65 2.9346 12.200 100 9 7238 1 2.93 2.9241 12.117 100 9 7240 1 2.72 2.7799 12.292 100 9 7241 1 2.54 2.8219 12.040 100 9 7242 1 2.69 2.9306 11.872 100 9 7243 1 2.87 2.9114 12.924 100 9 7244 1 2.67 2.9604 12.184 100 9 7245 1 2.73 3.0262 12.884 100 9 7246 1 2.90 2.8490 12.625 100 9 7247 1 2.82 2.9753 13.267 100 9 7248 1 2.97 2.4945 13.142 100 9 7249 1 2.91 2.7965 12.705 100 9 7274 1 2.59 3.1100 12.529 100 9 7275 1 2.86 2.5713 12.340 100 9 7279 1 2.67 2.8155 12.505 100 9 7280 1 2.71 2.8720 12.418 100 9 7281 1 2.74 2.5527 12.369 100 9 7283 1 2.95 2.4144 12.071 100 9 7284 1 2.58 3.0002 12.301 100 9 7285 1 2.91 2.7363 11.536 100 9 7286 1 2.69 2.5713 12.150 100 9 7288 1 2.76 2.9050 11.462 100 9 7289 1 2.71 2.7656 11.512 100 9 7290 1 2.63 2.8529 11.966 100 9 7291 1 2.73 2.6639 12.112 100 9 7327 1 2.92 3.0212 12.764 100 9 7328 1 2.69 2.7029 12.191 100 9 7329 1 2.77 2.6456 13.027 100 9 7330 1 2.70 2.9143 12.729 100 9 7331 1 2.77 2.8680 13.498 100 9 7332 1 2.72 2.8364 12.803 100 9 7333 1 2.73 2.7850 12.746 100 9 7334 1 2.82 2.6327 12.977 100 9 7335 1 2.85 2.8736 12.984 100 9 7336 1 2.61 2.8831 12.795 100 9 7338 1 2.63 2.9230 13.091 100 9 7339 1 2.94 2.6054 12.903 100 9 7485 1 2.92 3.0258 11.432 100 9 7486 1 2.73 2.6511 11.804 100 9 7487 1 2.69 3.0487 12.268 100 9 7488 1 2.80 2.3939 12.458 100 9 7489 1 2.77 2.6844 11.901 100 9 7491 1 2.85 3.0144 11.620 100 9 7492 1 2.67 2.9410 12.133 100 9 7493 1 2.70 2.9045 11.102 100 9 7494 1 2.79 3.0195 11.811 100 9 7495 1 2.88 2.7449 11.713 100 9 7496 1 2.70 3.0419 11.878 100 9 7497 1 2.82 2.9897 11.947 100 9 7498 1 2.88 2.9805 11.940 100 9 7500 1 2.82 2.5132 11.049 100 9 7547 1 2.76 2.7671 12.153 100 9 7550 1 2.91 2.9940 12.615 100 9 7551 1 2.80 3.0197 12.366 100 9 7553 1 2.63 2.8704 12.228 100 9 7555 1 2.70 2.2697 12.614 100 9 7557 1 2.97 2.5545 12.459 100 9 7558 1 2.75 2.7923 12.456 100 9 7559 1 2.68 2.6831 12.014 100 9 7560 1 2.89 3.0430 12.410 100 9 7561 1 2.88 2.6349 12.529 100 9 7562 1 2.89 2.7774 12.431 100 9 7563 1 2.63 2.7939 12.144 100 9 7564 1 2.84 2.7404 12.309 100 9 7587 1 2.91 2.5366 12.474 100 9 7588 1 2.81 2.8492 12.015 100 9 7589 1 2.89 2.6598 11.738 100 9 7590 1 2.69 2.7952 12.326 100 9 7591 1 2.75 2.8612 12.454 100 9 7592 1 2.69 2.7367 12.764 100 9 7593 1 2.86 2.7538 12.964 100 9 7594 1 2.83 2.9567 12.063 100 9 7604 1 2.97 2.9943 12.341 100 9 7635 1 2.86 2.7379 12.462 100 9 7668 1 2.76 2.9483 12.398 100 9 7676 1 2.85 2.3486 12.261 100 9 7753 1 2.93 2.6769 13.014 100 9 7769 1 2.90 2.8805 12.450 100 9 7770 1 2.67 2.9559 12.798 100 9 7772 1 2.73 2.7972 12.261 100 9 7773 1 2.82 2.6372 12.295 100 9 7775 1 2.63 2.9191 12.306 100 9 7776 1 2.91 2.6190 12.465 100 9 7777 1 2.82 2.9324 12.461 100 9 7778 1 2.59 2.8400 12.322 100 9 7779 1 2.98 2.7905 12.826 100 9 7791 1 2.75 2.9814 12.854 100 9 7792 1 2.58 2.8185 12.292 100 9 7797 1 2.93 3.0866 12.649 100 9 7798 1 2.79 2.9514 12.616 100 9 7799 1 2.71 2.8202 13.166 100 9 7800 1 2.81 2.8457 11.979 100 9 7801 1 2.69 2.9135 12.294 100 9 7803 1 2.66 3.0514 11.953 100 9 7804 1 2.69 2.7889 12.526 100 9 7805 1 2.84 3.0259 11.898 100 9 7806 1 2.85 2.6356 12.652 100 9 7808 1 2.89 2.9371 12.593 100 9 7810 1 2.92 3.0759 12.436 100 9 7811 1 2.78 2.7899 12.099 100 9 7813 1 2.95 2.0422 11.978 100 9 7830 1 2.78 2.9427 12.398 100 9 7910 1 2.74 2.7053 11.580 100 9 7917 1 2.87 1.9739 12.514 100 9 7921 1 2.69 2.8322 12.612 100 9 7922 1 2.82 2.8198 12.483 100 9 7923 1 2.82 2.9988 12.729 100 9 7924 1 2.80 2.6778 12.717 100 9 7982 1 2.94 3.0692 12.514 100 9 7983 1 2.95 2.6578 12.342 100 9 7984 1 2.74 3.0397 12.217 100 9 7985 1 2.77 3.0179 12.528 100 9 7986 1 2.76 2.9885 11.767 100 9 7987 1 3.00 2.6200 12.077 100 9 7989 1 2.78 2.6682 12.362 100 9 7990 1 2.96 2.7915 12.167 100 9 7991 1 2.84 2.9368 12.157 100 9 7993 1 2.80 2.9516 12.671 100 9 7994 1 2.96 2.2850 12.350 100 9 7995 1 2.63 3.0940 12.322 100 9 7996 1 2.86 2.8885 12.566 100 9 7997 1 2.70 2.8834 12.352 100 9 7998 1 2.75 2.8803 12.179 100 9 8023 1 2.83 2.4782 12.972 100 9 8056 1 2.64 2.7768 12.928 100 9 8057 1 2.98 2.9413 12.954 100 9 8058 1 2.69 2.8344 12.724 100 9 8059 1 2.72 2.7496 12.888 100 9 8060 1 2.70 3.0325 13.222 100 9 8061 1 2.84 2.8949 13.039 100 9 8062 1 2.73 2.7990 12.950 100 9 8063 1 2.85 2.8647 12.903 100 9 8064 1 2.67 2.9200 12.681 100 9 8065 1 2.71 2.9874 12.857 100 9 8068 1 2.85 2.6591 12.872 100 9 8078 1 2.92 2.8731 11.511 100 9 8091 1 2.78 2.6357 11.323 100 9 8092 1 2.83 2.7176 11.348 100 9 8093 1 2.77 2.7822 11.564 100 9 8094 1 2.98 2.5773 12.043 100 9 8095 1 2.55 2.4633 11.721 100 9 8096 1 2.87 2.8612 11.235 100 9 8097 1 2.67 3.0605 11.772 100 9 8098 1 2.94 2.6157 11.358 100 9 8099 1 2.79 2.6856 11.797 100 9 8100 1 2.83 2.7220 11.989 100 9 8101 1 2.92 2.5603 12.028 100 9 8125 1 3.00 2.7989 10.898 100 9 8126 1 2.88 2.9900 10.901 100 9 8259 1 2.75 2.5459 11.188 100 9 8260 1 2.94 2.9573 10.767 100 9 8261 1 2.79 2.9832 11.167 100 9 8294 1 2.65 2.2537 10.963 100 9 8295 1 2.87 2.4827 11.758 100 9 8297 1 2.67 2.7386 12.038 100 9 8300 1 2.70 2.6891 11.538 100 9 8301 1 2.72 2.9579 11.472 100 9 8303 1 2.77 2.8777 11.805 100 9 8305 1 2.89 2.8835 11.216 100 9 8306 1 2.64 2.8989 11.832 100 9 8416 1 2.76 2.8999 13.453 100 9 8417 1 2.68 2.8217 13.002 100 9 8419 1 2.80 2.7275 12.984 100 9 8420 1 2.73 2.8916 12.925 100 9 8421 1 2.95 2.8454 13.156 100 9 8478 1 2.78 2.6028 12.052 100 9 8479 1 2.67 2.6891 12.303 100 9 8480 1 2.71 2.8459 12.514 100 9 8481 1 2.98 2.5644 12.857 100 9 8482 1 2.83 2.7876 12.722 100 9 8483 1 2.86 2.6551 12.556 100 9 8519 1 2.84 2.8146 11.032 100 9 8520 1 2.69 2.7546 10.971 100 9 8521 1 2.72 2.7463 11.036 100 9 8522 1 2.80 2.8588 11.353 100 9 8523 1 2.77 2.9132 10.497 100 9 8524 1 2.93 2.8939 10.964 100 9 8525 1 2.79 2.8688 11.338 100 9 8607 1 2.86 2.7717 12.887 100 9 8608 1 2.84 3.0812 12.600 100 9 8611 1 2.81 2.6313 12.740 100 9 8613 1 2.61 2.9278 12.753 100 9 8614 1 2.92 2.7065 12.589 100 9 8615 1 2.91 2.9072 12.594 100 9 8616 1 2.95 2.7826 12.119 100 9 8617 1 2.81 2.4358 12.139 100 9 8618 1 2.78 2.3813 12.175 100 9 8620 1 2.89 3.0844 12.654 100 9 8653 1 2.77 2.9873 12.214 100 9 8655 1 2.80 2.6403 12.629 100 9 8657 1 2.85 2.6509 11.893 100 9 8952 1 2.73 2.7986 12.775 100 9 8953 1 2.78 2.6265 12.887 100 9 8956 1 2.63 2.8113 12.882 100 9 8959 1 2.80 2.9524 12.994 100 9 8960 1 2.61 2.9763 13.050 100 9 8967 1 2.80 2.4938 12.300 100 9 8968 1 2.76 3.0498 13.067 100 9 9008 1 2.57 2.8278 12.777 100 9 9009 1 2.89 2.7644 12.486 100 9 9010 1 2.97 3.0798 12.443 100 9 9011 1 2.80 2.8169 12.644 100 9 9013 1 2.77 2.5727 12.848 100 9 9014 1 2.72 2.6216 12.923 100 9 9015 1 2.79 2.4397 12.597 100 9 9016 1 2.61 2.5047 12.661 100 9 9017 1 2.78 3.0001 12.506 100 9 9019 1 2.70 2.4774 12.055 100 9 9020 1 2.70 2.9034 12.797 100 9 9021 1 2.83 2.7638 12.742 100 9 9022 1 2.81 2.9884 13.222 100 9 9023 1 2.73 2.5073 12.918 100 9 9024 1 2.69 2.8263 13.145 100 9 9025 1 2.65 2.8695 12.024 100 9 9026 1 2.65 2.8589 11.842 100 9 9028 1 2.93 2.9460 12.932 100 9 9029 1 2.78 2.9742 12.789 100 9 9031 1 2.98 2.9786 12.569 100 9 9032 1 2.71 2.9623 12.905 100 9 9033 1 2.86 2.5832 13.031 100 9 9036 1 2.66 2.9896 13.088 100 9 9126 1 2.69 2.7434 11.349 100 9 9127 1 2.67 3.0381 11.767 100 9 9128 1 2.81 2.8262 11.144 ## Starting information for simulation # 10 ## Starting information for simulation # 11 ## Starting information for simulation # 12 ## Starting information for simulation # 13 100 13 3940 1 2.88 2.3465 11.698 ## Starting information for simulation # 14 100 14 1120 1 2.91 2.6373 11.725 100 14 1121 1 2.84 2.6642 11.327 100 14 1125 1 2.93 2.7526 11.479 100 14 1133 1 2.83 2.6672 11.514 100 14 1134 1 2.89 2.9993 11.596 100 14 1135 1 2.94 2.2079 11.654 100 14 1195 1 2.88 1.7938 11.780 100 14 1206 1 2.82 2.9838 11.384 100 14 1207 1 2.80 2.6432 11.420 100 14 1208 1 2.63 2.8129 11.361 100 14 1209 1 2.87 2.7668 11.205 100 14 1210 1 2.66 2.5902 11.100 100 14 1211 1 2.70 3.0765 11.059 100 14 1212 1 2.66 2.9101 11.491 100 14 1215 1 2.73 2.7458 11.463 100 14 1218 1 2.86 2.6710 11.385 100 14 1225 1 2.92 2.7840 10.943 100 14 1226 1 2.76 2.9516 11.483 100 14 1228 1 2.54 3.1048 11.620 100 14 1229 1 2.78 2.7031 11.039 100 14 1230 1 2.94 2.8097 11.129 100 14 1231 1 2.89 2.7768 11.503 100 14 1232 1 2.82 2.9553 10.768 100 14 1233 1 2.63 2.8674 11.541 100 14 1234 1 2.98 2.4914 10.964 100 14 1235 1 2.75 2.9902 11.110 100 14 1236 1 2.66 2.7389 11.586 100 14 1237 1 2.74 3.0271 11.655 100 14 1238 1 2.98 2.8743 11.335 100 14 1239 1 2.77 2.8974 11.464 100 14 1240 1 2.85 2.7825 10.776 100 14 1242 1 2.84 2.5544 11.542 100 14 1243 1 2.67 2.9024 11.372 100 14 1244 1 2.95 2.8484 11.667 100 14 1245 1 2.94 2.1401 11.959 100 14 1246 1 2.81 2.7027 11.050 100 14 1247 1 2.71 3.0018 11.667 100 14 1304 1 2.94 3.0602 11.124 100 14 1308 1 2.78 2.4816 11.611 100 14 1438 1 2.69 2.9695 11.578 100 14 1439 1 2.95 1.8078 11.444 100 14 1440 1 2.72 2.9494 11.741 100 14 1441 1 2.68 3.0229 11.388 100 14 1442 1 2.96 2.8420 11.680 100 14 1445 1 2.90 1.7493 11.272 100 14 1446 1 2.66 2.7783 11.480 100 14 1447 1 2.90 2.9124 11.293 100 14 1448 1 2.75 2.8100 11.600 100 14 1449 1 2.93 2.8734 11.626 ## Starting information for simulation # 15 100 15 6527 1 2.81 2.8956 12.004 ## 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 # 21 100 21 1031 1 2.88 2.9395 7.598 100 21 1639 1 2.77 3.0139 8.024 100 21 1641 1 2.62 3.0335 7.949 100 21 2414 1 2.98 2.8603 9.753 100 21 2415 1 2.69 2.8254 9.783 100 21 2809 1 2.80 2.4738 7.595 100 21 2810 1 2.90 2.0997 7.248 100 21 2954 1 2.75 2.9065 7.207 100 21 6643 1 2.84 2.9860 8.562 100 21 6644 1 2.76 2.9464 8.891 100 21 6647 1 2.81 2.7425 9.205 100 21 6648 1 2.83 2.8962 8.310 100 21 8225 1 2.80 2.7521 9.157 100 21 8226 1 2.61 3.0403 9.941 100 21 8227 1 2.83 2.7086 9.839 100 21 8602 1 2.77 2.7350 8.536 100 21 8603 1 2.84 2.8429 8.413 100 21 8605 1 2.96 2.6758 8.659 100 21 8729 1 2.76 2.8620 8.595 100 21 8730 1 2.97 2.5939 8.971 100 21 8731 1 2.87 2.9942 8.435 100 21 8732 1 2.68 2.5766 8.526 100 21 8733 1 2.77 2.9081 7.820 100 21 8734 1 2.89 2.8112 8.303 100 21 8735 1 2.89 2.9134 8.316 100 21 8767 1 2.95 2.8143 8.494 100 21 8769 1 2.72 2.9441 8.673 100 21 8770 1 2.71 2.3206 8.588 100 21 8771 1 2.80 2.9450 8.521 100 21 8772 1 2.92 2.7495 8.317 100 21 9471 1 2.71 3.0878 8.115 100 21 9472 1 2.91 2.4589 8.046 100 21 9474 1 2.84 2.7989 8.949 100 21 9477 1 2.96 3.0204 7.780 100 21 9479 1 2.84 2.7907 7.263 100 21 9480 1 2.74 2.3785 8.312 100 21 9482 1 2.76 3.1153 8.069 100 21 9483 1 2.67 2.8658 8.576 100 21 9484 1 2.77 2.8970 8.104 100 21 9488 1 2.83 2.9527 8.688 100 21 9489 1 2.76 2.9862 8.336 100 21 9490 1 2.84 2.6722 8.462 100 21 9491 1 2.85 2.7706 8.243 100 21 9492 1 2.91 2.9129 8.594 100 21 9493 1 2.72 2.8086 8.465 100 21 9494 1 2.60 2.8217 8.478 100 21 9495 1 2.92 2.8156 8.834 100 21 9822 1 2.73 2.6011 12.509 100 21 9950 1 2.97 2.8988 12.644 ## Starting information for simulation # 22 100 22 7349 1 2.93 2.0697 11.936 100 22 7350 1 2.58 3.0394 11.449 100 22 7351 1 2.84 3.0615 12.252 100 22 7352 1 2.89 2.8575 12.447 100 22 9519 1 2.73 2.9357 12.251 100 22 9520 1 2.69 2.8766 12.823 100 22 9522 1 2.72 3.0992 12.170 ## 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 ## Starting information for simulation # 30 ## Starting information for simulation # 31 ## Starting information for simulation # 32 ## Starting information for simulation # 33 ## Starting information for simulation # 34 100 34 10781 1 2.66 2.6968 10.929 100 34 10782 1 2.89 2.8400 10.932 100 34 10783 1 2.68 3.0059 10.377 100 34 10789 1 2.60 2.8562 11.302 100 34 10836 1 2.82 2.8158 10.452 100 34 10838 1 2.65 2.9241 10.676 100 34 10853 1 2.99 2.8640 11.821 100 34 10854 1 2.89 2.8093 12.033 100 34 10855 1 2.79 3.0584 12.923 100 34 10857 1 2.79 2.9072 12.543 100 34 10870 1 2.85 2.9332 12.368 100 34 10871 1 2.84 2.9445 12.554 ## Starting information for simulation # 35 ## Starting information for simulation # 36