# Bonding information for index 229 -- 0MA_13@O6 0MA_14@H2O 0MA_14@O2 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 ## Starting information for simulation # 2 229 2 26 1 2.64 2.5519 9.879 229 2 28 1 2.85 2.7495 11.246 229 2 5974 1 2.89 2.6514 10.523 229 2 5976 1 2.93 2.9975 9.821 ## Starting information for simulation # 3 ## Starting information for simulation # 4 229 4 1346 1 2.71 2.6651 11.737 229 4 2379 1 2.87 2.2061 9.138 ## Starting information for simulation # 5 ## Starting information for simulation # 6 ## Starting information for simulation # 7 229 7 18 1 2.83 2.7754 10.222 ## Starting information for simulation # 8 ## Starting information for simulation # 9 ## Starting information for simulation # 10 229 10 5070 1 2.78 2.6042 10.320 229 10 5075 1 2.88 2.7700 10.545 229 10 5078 1 2.83 2.6485 10.494 229 10 5080 1 2.93 2.4024 11.159 ## Starting information for simulation # 11 ## Starting information for simulation # 12 229 12 2246 1 2.98 2.8741 7.738 229 12 2323 1 2.86 2.8593 7.043 229 12 2338 1 2.90 2.9162 8.248 ## Starting information for simulation # 13 ## Starting information for simulation # 14 229 14 3899 1 2.77 2.7867 8.529 ## Starting information for simulation # 15 ## Starting information for simulation # 16 229 16 82 1 2.89 2.2030 9.055 229 16 89 1 2.97 2.1428 7.935 229 16 96 1 2.86 2.3561 8.134 229 16 97 1 2.98 1.9630 8.065 229 16 158 1 2.88 2.5622 7.619 229 16 159 1 2.78 2.8102 7.764 229 16 170 1 2.95 2.3449 9.073 229 16 171 1 2.71 3.0715 8.998 229 16 175 1 2.91 2.8867 8.159 229 16 291 1 2.96 2.5266 8.851 229 16 452 1 2.86 2.6515 8.794 229 16 453 1 2.97 2.7687 9.245 229 16 454 1 2.88 2.7401 9.320 229 16 457 1 2.96 2.6878 8.887 229 16 461 1 2.72 2.9419 8.626 229 16 462 1 2.55 2.9653 8.123 229 16 467 1 2.75 2.5814 9.182 229 16 907 1 2.92 2.9875 9.343 229 16 908 1 2.90 2.0741 9.029 229 16 914 1 2.61 2.5058 9.248 229 16 974 1 2.77 2.6125 9.000 229 16 989 1 2.95 2.1540 8.917 229 16 992 1 2.91 2.1238 9.269 229 16 1090 1 2.86 2.6787 8.413 229 16 1091 1 2.82 3.1106 8.599 229 16 1092 1 2.88 2.6029 8.844 229 16 1093 1 2.83 2.2630 8.598 229 16 1094 1 2.84 2.2439 8.545 229 16 1096 1 2.74 2.7515 8.562 229 16 1097 1 2.85 2.3347 9.039 229 16 1116 1 2.58 2.8478 9.159 229 16 1120 1 2.91 2.3721 9.398 229 16 1135 1 3.00 2.9047 9.313 229 16 1137 1 2.78 2.6751 9.110 229 16 1166 1 2.90 2.7420 7.931 229 16 1199 1 2.77 2.8747 9.116 229 16 1200 1 2.96 2.8980 8.674 229 16 1201 1 2.94 2.8868 8.616 229 16 1202 1 2.99 3.0036 8.721 229 16 1203 1 2.73 2.8010 8.432 229 16 1204 1 2.79 2.6483 8.216 229 16 1205 1 2.89 2.6862 8.549 229 16 1206 1 2.90 3.0439 8.939 229 16 1207 1 2.86 2.6269 8.383 229 16 1210 1 2.83 2.6682 8.181 229 16 1216 1 2.68 2.9278 8.115 229 16 1217 1 2.88 2.9112 8.303 229 16 1218 1 2.81 2.3593 8.613 229 16 1220 1 2.89 2.6560 8.215 229 16 1228 1 2.82 3.0375 8.316 229 16 1229 1 2.83 2.4853 8.517 229 16 1230 1 2.88 2.7502 8.026 229 16 1231 1 2.78 2.6289 8.402 229 16 1232 1 2.81 2.8631 8.667 229 16 1233 1 2.79 2.9478 8.064 229 16 1234 1 2.77 2.1529 8.723 229 16 1235 1 2.87 2.8464 8.911 229 16 1236 1 2.81 2.2414 8.890 229 16 1237 1 2.84 2.0687 8.921 229 16 1238 1 2.77 3.0902 8.652 229 16 1240 1 2.91 3.0298 8.183 229 16 1281 1 2.92 2.7822 8.809 229 16 1283 1 2.83 2.8559 8.825 229 16 1284 1 2.61 2.8237 9.072 229 16 1285 1 2.79 2.7562 9.495 229 16 1286 1 2.78 2.9346 9.615 229 16 1287 1 2.64 2.7300 9.341 229 16 1288 1 2.95 2.8474 8.948 229 16 1419 1 2.98 1.8494 9.864 229 16 1482 1 2.80 2.8803 7.957 229 16 1690 1 2.90 2.4718 6.664 229 16 1840 1 2.85 2.7090 6.269 229 16 1842 1 2.71 2.8983 6.424 229 16 1843 1 2.87 1.7746 6.276 ## Starting information for simulation # 17 ## Starting information for simulation # 18 229 18 135 1 2.94 1.8223 8.758 229 18 223 1 2.97 1.9007 8.776 229 18 315 1 2.90 1.8461 8.903 229 18 498 1 2.78 2.5940 8.923 229 18 527 1 2.97 2.6637 9.124 229 18 563 1 2.59 2.1991 9.331 229 18 588 1 2.64 2.8625 9.054 229 18 592 1 2.85 2.6366 9.731 229 18 594 1 2.86 3.1083 8.725 ## Starting information for simulation # 19 ## Starting information for simulation # 20 229 20 42 1 2.99 2.5622 8.145 229 20 67 1 2.98 2.2657 8.431 229 20 216 1 2.72 2.4873 9.482 229 20 218 1 2.88 2.6250 8.849 229 20 219 1 2.69 2.3995 8.612 229 20 397 1 2.97 1.8962 8.498 229 20 550 1 2.95 2.2404 8.355 229 20 558 1 2.68 3.1128 8.109 229 20 559 1 2.66 3.0805 8.709 229 20 594 1 2.98 2.5447 9.008 229 20 596 1 2.77 2.2678 8.681 229 20 598 1 2.96 2.4532 8.256 229 20 609 1 2.98 2.3076 8.535 229 20 610 1 2.94 2.3239 8.968 229 20 611 1 2.93 2.3593 8.552 229 20 647 1 2.78 2.5805 8.471 229 20 648 1 2.83 2.9725 7.714 229 20 768 1 2.75 3.0393 8.810 229 20 792 1 2.73 2.1902 8.916 229 20 794 1 2.95 2.4301 8.342 229 20 816 1 2.90 2.2077 9.071 229 20 912 1 2.73 2.3594 9.027 229 20 916 1 2.77 2.8810 9.288 229 20 917 1 2.92 2.4480 8.725 229 20 925 1 2.94 2.1375 9.358 229 20 926 1 2.78 2.6200 9.316 229 20 932 1 2.91 2.2427 9.090 229 20 1080 1 2.76 2.6686 8.959 229 20 1081 1 2.83 2.5179 9.083 229 20 1125 1 2.79 2.5800 8.524 ## Starting information for simulation # 21 229 21 50 1 2.88 2.4711 7.897 229 21 51 1 2.85 2.5480 8.227 229 21 63 1 2.72 2.9682 8.508 229 21 64 1 2.75 2.8351 8.837 229 21 65 1 2.91 2.2197 8.447 229 21 69 1 2.98 1.9816 8.640 229 21 80 1 2.89 3.0481 8.242 229 21 96 1 2.64 3.0184 8.806 229 21 97 1 2.88 2.4726 8.632 229 21 214 1 2.92 2.4003 8.954 229 21 215 1 2.68 2.9271 8.525 229 21 217 1 2.96 2.2702 8.482 229 21 220 1 2.95 1.9838 7.576 229 21 224 1 2.92 2.2008 8.402 229 21 225 1 2.82 2.5666 8.767 229 21 227 1 2.76 2.7505 8.920 229 21 228 1 2.79 2.9023 9.715 229 21 229 1 2.72 2.8812 9.166 229 21 230 1 2.99 1.7920 8.743 229 21 231 1 2.96 1.8672 8.536 229 21 234 1 3.00 2.1828 8.682 229 21 236 1 2.90 2.3077 9.627 229 21 287 1 2.93 2.3843 8.429 229 21 290 1 2.70 2.9426 8.270 229 21 299 1 2.60 2.6794 8.727 229 21 300 1 2.82 2.9671 8.679 229 21 334 1 2.99 1.9808 8.366 229 21 336 1 2.73 2.5223 8.079 229 21 348 1 2.79 2.4043 7.922 229 21 354 1 2.88 2.4828 7.883 229 21 518 1 2.91 2.9187 8.616 229 21 522 1 2.70 2.9293 8.990 229 21 523 1 2.80 2.7919 9.094 229 21 524 1 2.99 3.0151 8.746 229 21 525 1 2.88 3.0351 8.819 229 21 527 1 2.64 3.0480 8.911 229 21 528 1 2.75 2.5647 8.453 229 21 529 1 2.68 3.0876 8.734 229 21 586 1 2.67 2.8355 8.366 229 21 587 1 2.71 2.7643 8.462 229 21 2082 1 2.84 2.9220 8.265 229 21 2086 1 2.88 2.8670 8.111 229 21 2213 1 2.73 2.5747 7.130 229 21 3011 1 2.93 2.7239 7.085 229 21 3021 1 2.79 2.8428 9.210 229 21 3022 1 2.69 2.7499 8.504 229 21 3023 1 2.82 2.8542 8.090 229 21 3024 1 2.78 2.6286 8.004 229 21 3049 1 2.69 2.3411 7.981 229 21 3050 1 2.70 2.7312 7.871 229 21 3051 1 2.90 2.9393 8.224 229 21 3052 1 2.97 2.6973 8.880 229 21 3053 1 2.73 2.7478 8.056 229 21 3054 1 2.92 2.6522 8.380 229 21 3055 1 2.88 2.8785 7.983 229 21 3056 1 2.91 2.8559 8.347 229 21 3057 1 2.77 2.5072 7.900 229 21 3058 1 2.71 2.8127 7.465 229 21 3059 1 2.70 2.5811 8.828 229 21 3063 1 3.00 2.4471 8.145 229 21 3066 1 2.69 2.9286 7.810 229 21 3067 1 2.72 3.0691 7.375 229 21 3069 1 2.87 2.8981 7.062 229 21 3070 1 2.69 2.8279 8.619 229 21 3071 1 2.72 3.1106 8.070 229 21 3072 1 2.83 3.0312 8.564 229 21 3073 1 2.79 2.6191 7.725 229 21 3074 1 2.71 3.0487 8.597 229 21 3077 1 2.93 2.9761 8.814 229 21 3079 1 2.81 2.6398 7.056 229 21 3080 1 2.93 2.7488 7.395 229 21 3081 1 2.80 2.6632 7.127 229 21 3127 1 2.96 2.5204 7.647 229 21 3128 1 2.72 2.7559 8.439 229 21 3131 1 2.70 2.8991 8.562 229 21 3132 1 2.90 2.0692 8.027 229 21 3133 1 2.70 2.8355 7.899 229 21 3134 1 2.74 2.8526 8.329 229 21 3135 1 2.68 2.9155 8.119 229 21 3136 1 2.71 2.8960 7.912 229 21 3140 1 2.92 2.5532 8.113 229 21 3144 1 2.67 2.7310 8.532 229 21 3145 1 2.56 2.9113 8.023 229 21 3146 1 2.92 2.3612 8.184 229 21 3147 1 2.88 3.1248 7.914 229 21 3148 1 2.63 2.6807 8.345 229 21 3149 1 2.76 2.5835 8.022 229 21 3150 1 2.96 2.7548 8.079 229 21 3154 1 2.73 2.8252 8.520 229 21 3155 1 2.95 2.6736 8.547 229 21 6587 1 2.76 2.9682 8.512 229 21 6588 1 2.74 2.5945 8.519 229 21 6590 1 2.61 2.9219 8.400 229 21 6591 1 2.77 2.5626 7.742 229 21 6592 1 2.80 3.0123 8.329 229 21 6594 1 2.98 2.8821 7.679 229 21 6595 1 2.67 2.9191 8.950 229 21 6596 1 2.63 2.3564 8.505 229 21 6597 1 2.87 2.9275 7.999 229 21 6598 1 2.83 2.9813 8.512 229 21 6599 1 2.77 2.3159 8.366 229 21 6600 1 2.69 3.0404 8.922 229 21 6601 1 2.62 2.6757 9.233 229 21 6602 1 2.70 2.7781 8.939 229 21 6603 1 2.97 1.9986 8.987 229 21 6604 1 2.72 2.6988 8.928 229 21 6722 1 2.65 2.4233 10.036 229 21 6724 1 2.99 2.6373 9.774 229 21 6845 1 2.86 2.7947 8.702 229 21 7114 1 2.98 2.1686 9.493 229 21 7115 1 2.78 2.3373 8.179 229 21 7117 1 2.77 2.4148 8.502 229 21 7120 1 2.76 3.0108 8.639 229 21 7121 1 2.87 3.0666 8.586 229 21 7122 1 2.78 2.7824 8.105 229 21 7123 1 2.56 2.6626 8.231 229 21 7124 1 2.72 2.7220 8.914 229 21 7125 1 2.87 2.6631 9.085 229 21 7126 1 2.63 2.9175 8.927 229 21 7128 1 2.76 2.6235 8.960 229 21 7129 1 2.94 2.9075 9.085 229 21 7130 1 2.83 2.7680 9.089 229 21 7131 1 2.92 2.8643 8.442 229 21 7133 1 2.92 2.9819 8.894 229 21 7134 1 2.87 2.4911 8.867 229 21 7135 1 2.71 3.0670 8.266 229 21 7136 1 2.85 2.9550 8.417 229 21 7141 1 2.84 2.3953 8.794 229 21 7149 1 2.82 2.9091 8.160 229 21 7163 1 2.83 2.7697 8.442 229 21 7164 1 2.78 2.8861 9.014 229 21 7165 1 2.73 3.0613 9.130 229 21 7166 1 2.90 2.8948 9.503 229 21 7168 1 2.76 2.7629 9.753 229 21 7202 1 2.68 2.8726 7.819 229 21 7203 1 2.75 2.8434 8.180 229 21 7204 1 2.86 2.7313 8.062 229 21 7205 1 2.84 3.0330 8.311 229 21 7206 1 2.75 2.8227 8.183 229 21 7207 1 2.85 2.6895 7.329 229 21 7264 1 2.99 3.0045 9.232 229 21 7265 1 2.89 2.8638 9.611 229 21 7266 1 2.70 2.9681 9.406 229 21 7267 1 2.74 2.9664 9.450 229 21 7268 1 2.73 2.7594 9.439 229 21 7314 1 2.73 3.0576 8.868 229 21 7315 1 2.90 2.7413 9.348 229 21 7326 1 2.79 2.9905 7.662 229 21 7328 1 2.79 2.7873 9.533 229 21 7329 1 2.97 2.3613 9.532 229 21 7331 1 2.83 3.1106 9.100 229 21 7332 1 2.89 2.7684 9.591 229 21 7333 1 2.88 2.7992 9.051 229 21 7334 1 2.68 2.5387 9.236 229 21 7335 1 2.84 2.4367 9.048 229 21 7336 1 2.89 2.4602 8.929 229 21 7337 1 2.98 2.6313 9.280 229 21 7338 1 2.73 2.5795 9.437 229 21 7339 1 2.85 2.8053 9.519 229 21 7340 1 2.87 2.6347 9.576 229 21 7342 1 2.72 2.8955 9.471 229 21 7343 1 2.91 2.8092 8.889 229 21 7346 1 2.88 2.8493 9.980 229 21 7347 1 2.84 2.5563 9.579 229 21 7398 1 2.80 2.8460 9.775 229 21 7400 1 2.72 2.5216 9.569 229 21 7401 1 2.99 2.6734 9.599 229 21 7402 1 2.92 2.8500 9.755 229 21 7404 1 2.66 2.5076 9.844 229 21 7406 1 2.87 2.8400 9.299 229 21 7407 1 2.73 2.6725 9.748 229 21 7408 1 2.74 2.9760 9.353 229 21 7409 1 2.92 2.9671 9.851 229 21 7485 1 2.94 3.0077 10.146 229 21 7606 1 2.87 2.7734 9.115 229 21 7607 1 2.75 2.8786 9.184 229 21 7608 1 2.82 2.3555 8.799 229 21 7773 1 2.84 2.9683 10.092 229 21 7774 1 2.94 2.5129 9.514 229 21 7920 1 2.94 2.7223 9.714 229 21 7923 1 2.69 3.0916 8.346 229 21 7926 1 2.81 2.8574 8.182 229 21 7927 1 2.91 2.9154 8.993 229 21 8081 1 2.76 2.8036 9.905 229 21 8082 1 2.67 2.9558 9.724 229 21 8083 1 2.93 2.5190 8.736 229 21 8084 1 2.53 3.0310 8.862 229 21 8086 1 2.63 3.0373 9.183 229 21 8088 1 2.81 2.9745 10.213 229 21 8089 1 2.74 2.9482 9.672 229 21 8090 1 2.81 3.0586 9.428 229 21 8091 1 2.84 2.7718 9.252 229 21 8092 1 2.74 2.5914 9.630 229 21 8093 1 2.74 2.7432 10.014 229 21 8095 1 2.88 3.1005 9.712 229 21 8096 1 2.91 2.7336 9.239 229 21 8098 1 2.80 2.9769 9.594 229 21 8100 1 2.90 2.9514 9.413 229 21 8102 1 2.87 2.9951 9.814 229 21 8103 1 2.87 2.7940 9.777 229 21 8104 1 2.95 2.8042 9.350 229 21 8105 1 2.77 2.9222 9.914 229 21 8106 1 2.90 2.8957 10.108 229 21 8108 1 2.58 3.0971 9.318 229 21 8138 1 2.95 2.7272 9.241 229 21 8140 1 2.76 2.8679 9.247 229 21 8461 1 2.71 2.8262 8.547 229 21 8462 1 2.98 2.6170 8.153 229 21 8638 1 2.88 2.8554 7.772 229 21 8640 1 2.57 2.8606 8.595 229 21 8643 1 2.83 2.9028 8.852 229 21 8644 1 2.79 2.9936 9.392 229 21 8646 1 2.73 3.0618 8.658 229 21 8648 1 2.77 2.5820 8.502 229 21 8650 1 2.98 2.8968 7.539 229 21 8651 1 2.68 3.0226 8.125 229 21 8652 1 2.65 2.9095 8.635 229 21 8654 1 2.92 2.9978 7.371 229 21 8656 1 2.69 2.6712 7.818 229 21 8657 1 2.67 2.9161 7.601 229 21 8658 1 2.96 2.8788 8.135 229 21 8660 1 2.70 2.9682 7.825 229 21 8662 1 2.77 3.0507 8.178 229 21 8663 1 2.83 2.6696 8.786 229 21 8664 1 2.80 2.8868 8.617 229 21 8665 1 2.82 3.0682 8.436 229 21 8668 1 2.69 2.5872 8.817 229 21 8669 1 2.90 2.7763 8.726 229 21 8670 1 2.62 2.5275 8.399 229 21 8671 1 2.88 2.7225 8.991 229 21 8673 1 2.97 2.9075 8.365 229 21 8674 1 2.84 2.7115 7.973 229 21 8685 1 2.71 3.0300 7.953 229 21 8686 1 2.78 2.5853 7.652 229 21 8960 1 2.75 2.6855 7.799 229 21 9209 1 2.80 2.7208 7.909 229 21 9210 1 2.82 2.9971 8.231 229 21 9211 1 2.86 2.5818 7.895 229 21 9212 1 2.95 2.9476 8.097 229 21 9213 1 2.80 2.9457 7.644 229 21 9214 1 2.79 2.7886 7.519 229 21 9215 1 2.63 3.0259 6.926 229 21 9216 1 2.80 2.7954 8.045 229 21 9217 1 2.86 2.8634 7.651 229 21 9218 1 2.72 2.7293 7.565 229 21 9219 1 2.66 2.5857 7.543 229 21 9220 1 2.92 2.8576 7.864 229 21 9221 1 2.73 2.4569 7.352 229 21 9222 1 2.79 2.7795 7.672 229 21 9223 1 3.00 2.7893 7.988 229 21 9224 1 2.62 3.0704 8.092 229 21 9225 1 2.79 2.7652 7.654 229 21 9226 1 2.69 2.9306 8.833 229 21 9228 1 2.83 2.8612 9.183 229 21 9229 1 2.83 2.7601 9.090 229 21 9231 1 2.72 2.7629 9.666 229 21 9232 1 2.76 2.6532 8.615 229 21 9233 1 2.89 2.4504 8.108 229 21 9234 1 2.91 2.3800 8.949 229 21 9235 1 2.69 2.7340 8.211 229 21 9236 1 2.69 2.9391 8.266 229 21 9237 1 2.74 2.8345 8.191 229 21 9238 1 2.86 2.3402 8.269 229 21 9239 1 2.67 3.0279 8.125 229 21 9241 1 2.76 2.9159 8.098 229 21 9242 1 2.95 2.8013 7.417 229 21 9243 1 2.73 2.8759 8.381 229 21 9244 1 2.98 3.0974 7.657 229 21 9248 1 2.97 2.4548 7.431 ## Starting information for simulation # 22 ## Starting information for simulation # 23 ## Starting information for simulation # 24 229 24 6761 1 2.94 2.8318 11.911 229 24 6766 1 2.71 1.8783 12.103 ## Starting information for simulation # 25 229 25 4182 1 2.72 2.3226 10.543 229 25 4183 1 2.88 2.9549 11.458 ## Starting information for simulation # 26 229 26 123 1 2.95 2.5379 10.900 229 26 215 1 2.78 2.0796 8.626 229 26 219 1 2.92 2.7852 8.602 229 26 221 1 2.91 1.9685 9.706 229 26 222 1 2.97 2.6733 10.738 229 26 223 1 2.93 2.6647 10.319 229 26 501 1 2.99 2.3229 10.485 ## Starting information for simulation # 27 229 27 3177 1 2.87 2.8475 11.509 229 27 3178 1 2.75 2.6356 10.670 229 27 3180 1 2.79 2.9768 10.939 229 27 3182 1 2.78 2.6865 11.327 229 27 5821 1 2.65 2.7650 10.844 229 27 8665 1 2.85 2.6845 12.061 229 27 8676 1 2.89 2.6135 13.224 229 27 8677 1 2.66 2.2958 12.618 229 27 8683 1 2.89 2.5100 12.563 229 27 8684 1 2.75 2.9730 12.840 229 27 8686 1 2.99 2.7745 12.051 ## Starting information for simulation # 28 ## Starting information for simulation # 29 ## Starting information for simulation # 30 ## Starting information for simulation # 31 ## Starting information for simulation # 32 229 32 243 1 2.83 2.9314 10.982 ## Starting information for simulation # 33 229 33 2343 1 2.84 2.5617 12.684 229 33 4883 1 2.92 2.5806 11.853 229 33 5065 1 2.68 2.9003 12.270 229 33 5067 1 2.82 2.8755 12.375 ## Starting information for simulation # 34 ## Starting information for simulation # 35 ## Starting information for simulation # 36 229 36 5375 1 2.86 2.2142 8.813 229 36 5390 1 2.80 2.3659 8.987 229 36 5559 1 2.91 3.0349 10.971 229 36 5560 1 2.94 2.9086 9.559 229 36 5561 1 2.76 2.9667 9.184 229 36 5667 1 2.72 2.6163 10.131 229 36 5787 1 2.90 2.9131 10.057 229 36 6166 1 2.69 2.9509 7.348