# Bonding information for index 159 -- 0MA_13@O3 0MA_15@H2O 0MA_15@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 # 4 159 4 4779 1 2.69 2.8356 9.953 159 4 6806 1 2.78 1.8910 12.006 ## Starting information for simulation # 5 ## Starting information for simulation # 6 ## Starting information for simulation # 7 159 7 4985 1 2.66 2.9815 12.183 159 7 4986 1 2.84 2.5254 12.562 ## Starting information for simulation # 8 ## Starting information for simulation # 9 159 9 78 1 2.72 2.6242 12.284 159 9 79 1 2.66 2.8987 12.341 159 9 80 1 2.70 2.6061 12.107 159 9 239 1 3.00 2.0641 12.765 159 9 240 1 2.64 2.7793 13.418 159 9 241 1 2.81 2.7913 13.208 159 9 242 1 2.76 2.8969 13.114 159 9 1461 1 2.84 2.8801 11.428 159 9 1462 1 2.81 3.0370 11.534 159 9 1464 1 2.85 2.1022 11.671 159 9 1467 1 2.97 2.4268 11.612 159 9 1468 1 2.82 2.8757 11.727 159 9 1470 1 2.76 2.8896 11.510 159 9 1491 1 2.75 2.4526 11.248 159 9 1493 1 2.92 2.7973 11.287 159 9 3374 1 2.92 2.8270 11.234 159 9 3375 1 2.64 2.7417 10.777 159 9 3392 1 2.63 2.8907 10.910 159 9 3393 1 2.78 2.8413 10.783 159 9 3394 1 2.77 3.0068 10.610 159 9 3430 1 2.63 2.5474 11.174 159 9 3431 1 2.92 3.0003 11.416 159 9 3432 1 2.92 2.6121 11.518 159 9 3433 1 2.72 2.9882 11.719 159 9 3434 1 2.74 2.8624 11.544 159 9 3435 1 2.79 2.7953 11.148 159 9 3436 1 2.86 3.0702 11.033 159 9 3437 1 2.73 3.0370 10.626 159 9 3439 1 2.82 2.8252 10.940 159 9 3443 1 2.84 2.6467 11.242 159 9 3444 1 2.97 3.0173 10.778 159 9 3445 1 2.69 2.9430 11.072 159 9 3446 1 2.86 2.9989 10.808 159 9 3482 1 2.78 2.7837 10.307 159 9 3483 1 2.83 2.9698 11.081 159 9 3487 1 2.67 2.8252 12.018 159 9 3490 1 2.93 2.7482 11.749 159 9 3602 1 2.93 2.9576 12.699 159 9 3671 1 2.84 2.9363 10.601 159 9 5307 1 2.97 2.4723 10.416 159 9 5508 1 2.94 3.0048 10.680 ## Starting information for simulation # 10 159 10 815 1 2.85 2.6732 10.870 ## Starting information for simulation # 11 ## Starting information for simulation # 12 ## Starting information for simulation # 13 159 13 742 1 2.63 2.6614 10.769 159 13 744 1 2.92 2.5157 10.732 159 13 745 1 2.81 2.7850 10.280 159 13 943 1 2.82 2.3875 11.647 159 13 1097 1 2.69 2.6212 9.913 159 13 1098 1 2.82 2.8005 10.277 159 13 1099 1 2.75 2.6563 9.941 159 13 1101 1 2.76 2.5517 10.213 159 13 1102 1 2.97 2.9035 10.131 159 13 1104 1 2.89 2.8640 10.217 159 13 1106 1 2.99 2.1057 10.624 159 13 1108 1 2.65 2.7407 10.367 159 13 1110 1 2.95 2.6139 11.122 159 13 1114 1 2.69 2.8137 10.338 159 13 1115 1 2.94 2.7114 10.351 159 13 1121 1 2.99 2.3035 11.627 159 13 1128 1 2.59 2.7253 11.796 159 13 1168 1 2.93 3.0986 11.707 159 13 1201 1 2.83 2.6855 11.342 159 13 1973 1 2.95 1.8274 12.107 159 13 1974 1 2.92 2.5412 12.209 159 13 1975 1 2.99 2.6913 11.868 159 13 1976 1 2.58 2.7755 11.825 159 13 1977 1 2.98 2.6789 12.604 159 13 1979 1 2.72 2.6524 11.608 159 13 1980 1 2.67 2.7150 11.780 159 13 1981 1 2.82 3.0474 12.064 159 13 1982 1 2.63 2.8824 11.865 159 13 1983 1 2.90 2.5929 11.746 159 13 1986 1 2.85 2.9391 11.062 159 13 1996 1 2.86 3.1151 11.740 159 13 2631 1 3.00 2.4020 11.627 159 13 2633 1 2.91 2.9635 11.818 159 13 2713 1 2.73 2.2765 11.816 159 13 2768 1 2.89 2.3330 11.756 159 13 2803 1 2.85 2.6913 12.337 159 13 2805 1 2.82 2.8397 12.410 159 13 2808 1 2.49 2.5220 12.276 159 13 2809 1 2.90 2.8070 11.880 159 13 2814 1 2.72 2.8777 11.630 159 13 2815 1 2.84 2.8945 11.579 159 13 2875 1 2.71 2.9036 12.457 159 13 2877 1 2.71 1.7991 11.864 159 13 2878 1 2.72 2.3167 12.252 159 13 3124 1 2.97 2.7293 11.630 159 13 3129 1 2.68 2.5494 11.779 159 13 3283 1 2.61 2.5267 11.816 159 13 3287 1 3.00 2.9480 11.362 159 13 3288 1 2.80 3.0233 11.723 159 13 3289 1 2.95 3.0650 11.841 159 13 3307 1 2.72 2.6877 11.529 159 13 3308 1 2.77 2.7359 11.778 159 13 3351 1 2.89 2.8760 12.210 159 13 3408 1 2.64 2.9942 11.992 159 13 3750 1 2.90 2.6860 12.013 159 13 3751 1 2.93 2.9193 12.280 159 13 3760 1 2.97 2.6166 11.197 159 13 3762 1 2.59 3.0837 11.438 159 13 3977 1 2.73 2.7939 11.603 159 13 3978 1 2.77 2.8143 11.650 159 13 4179 1 2.84 2.9712 12.661 159 13 4230 1 2.75 2.7693 12.234 159 13 4302 1 2.73 2.5774 12.362 159 13 4306 1 2.79 2.9557 12.198 159 13 4307 1 2.78 3.0310 11.878 159 13 4308 1 2.98 2.8743 12.759 159 13 4309 1 2.80 2.8966 12.430 159 13 4709 1 2.76 2.8964 12.152 159 13 4718 1 2.78 2.6604 12.280 159 13 4719 1 2.81 2.5700 12.466 159 13 4737 1 2.70 2.6134 11.942 159 13 5003 1 2.79 2.7125 12.132 159 13 5004 1 2.77 2.9302 12.589 159 13 5005 1 2.70 2.6024 11.567 159 13 5007 1 2.74 2.2992 11.158 159 13 5008 1 2.70 3.0726 11.569 159 13 5044 1 2.74 2.7185 11.957 159 13 5169 1 2.75 2.6017 11.766 159 13 5172 1 2.93 2.6310 11.587 159 13 5173 1 2.67 2.7340 11.142 159 13 5177 1 2.92 2.0915 12.108 159 13 5178 1 2.56 2.8279 11.691 159 13 5179 1 2.73 2.4591 11.529 159 13 5180 1 2.62 2.3938 11.397 159 13 5183 1 2.67 2.8773 11.378 159 13 5203 1 2.79 2.5666 11.821 159 13 5235 1 2.88 2.9854 12.080 159 13 5237 1 2.88 3.1298 11.851 159 13 5238 1 2.65 2.8942 12.167 159 13 5239 1 2.94 2.5707 11.740 159 13 5635 1 2.83 1.8391 9.846 159 13 5636 1 2.98 1.9128 9.525 159 13 5781 1 2.88 2.7666 11.487 159 13 5784 1 2.81 2.3021 11.511 159 13 6813 1 2.72 2.7347 11.485 159 13 6814 1 2.69 2.5360 11.698 159 13 7758 1 2.87 2.6002 11.676 159 13 7759 1 2.89 2.5474 11.847 159 13 7760 1 2.91 2.8831 11.394 ## Starting information for simulation # 14 159 14 17 1 2.64 3.0118 11.043 159 14 107 1 2.92 2.9714 11.016 159 14 123 1 2.89 1.8842 12.008 159 14 128 1 2.88 2.0643 11.878 159 14 186 1 2.85 2.5622 11.889 159 14 234 1 2.80 2.2001 11.769 159 14 259 1 2.91 2.0167 11.827 159 14 295 1 2.82 2.6296 12.030 159 14 348 1 2.96 2.4587 11.990 159 14 527 1 2.98 1.8043 11.525 159 14 577 1 2.97 2.4940 11.233 159 14 623 1 2.99 1.9559 11.628 159 14 761 1 2.92 2.4380 10.371 159 14 1843 1 2.69 2.5981 11.459 159 14 1846 1 2.76 3.0021 10.832 ## Starting information for simulation # 15 159 15 913 1 2.85 2.6725 10.862 ## Starting information for simulation # 16 ## Starting information for simulation # 17 159 17 249 1 2.61 2.7891 14.040 159 17 251 1 2.75 2.9487 14.400 159 17 7714 1 2.79 2.9622 12.712 ## Starting information for simulation # 18 ## Starting information for simulation # 19 159 19 3828 1 2.84 2.7924 13.053 159 19 3829 1 2.88 2.6511 12.152 159 19 3831 1 2.81 2.6789 12.098 159 19 4489 1 2.72 2.7657 11.804 159 19 9518 1 2.75 2.2000 11.328 ## Starting information for simulation # 20 159 20 2304 1 2.94 2.1421 11.372 159 20 2305 1 2.66 2.9804 11.442 159 20 2306 1 2.86 2.7256 11.721 159 20 2310 1 2.71 2.5842 11.382 159 20 2311 1 2.58 3.0156 10.728 159 20 2312 1 2.82 2.9016 10.647 159 20 2470 1 2.94 2.2239 11.369 159 20 2576 1 2.99 1.7909 11.563 159 20 2577 1 2.78 2.7349 11.629 159 20 2578 1 2.93 2.6230 11.785 159 20 2579 1 2.70 2.6738 11.531 159 20 2580 1 2.64 2.8387 11.441 159 20 2581 1 2.81 2.9438 12.209 159 20 2582 1 2.69 2.6764 11.691 159 20 2585 1 2.70 2.6735 11.898 159 20 2586 1 2.60 3.0046 11.984 159 20 2588 1 2.64 2.7828 11.624 159 20 2589 1 2.65 2.7453 11.827 159 20 2590 1 2.91 2.1254 11.248 159 20 3231 1 2.77 2.7035 11.604 159 20 3232 1 2.63 2.8010 11.101 159 20 3235 1 2.68 2.8915 11.373 159 20 3236 1 2.69 2.8361 10.882 159 20 3237 1 2.60 2.9158 10.850 159 20 3240 1 2.92 2.7283 11.545 159 20 3241 1 2.79 3.0458 11.244 159 20 3243 1 2.82 3.0421 11.451 159 20 3244 1 2.97 2.5259 11.298 159 20 3245 1 2.63 2.7595 10.727 159 20 3246 1 2.75 2.9476 10.932 159 20 3247 1 2.79 3.0389 10.417 159 20 3248 1 2.93 2.9167 11.200 159 20 3249 1 2.82 2.8970 11.425 159 20 3251 1 2.81 2.9581 11.343 159 20 3252 1 2.68 2.8953 10.844 159 20 3253 1 2.90 2.7622 10.377 159 20 3255 1 2.72 2.9236 11.488 159 20 3256 1 2.68 2.7933 12.115 159 20 3257 1 2.85 3.0512 12.042 159 20 3258 1 2.80 2.7734 11.292 159 20 3259 1 2.91 2.6006 11.718 159 20 3260 1 2.62 2.3796 11.358 159 20 8155 1 2.76 2.5617 6.023 159 20 8240 1 2.77 2.9197 6.075 ## Starting information for simulation # 21 ## Starting information for simulation # 22 ## Starting information for simulation # 23 159 23 31 1 2.68 2.9999 12.065 159 23 35 1 2.87 2.0062 12.097 ## Starting information for simulation # 24 159 24 1270 1 2.82 2.0775 10.932 159 24 1272 1 2.87 2.8724 11.337 159 24 1279 1 2.91 2.7340 11.453 159 24 1310 1 2.81 2.8070 11.936 159 24 1465 1 2.88 2.8979 10.987 159 24 1513 1 2.94 3.0637 10.703 159 24 2074 1 2.93 2.6274 10.895 159 24 2080 1 2.88 2.7806 9.674 159 24 2097 1 2.87 2.4552 9.893 159 24 2098 1 2.72 2.5697 10.147 159 24 3715 1 2.94 1.7640 10.643 159 24 3718 1 2.67 2.9687 11.405 159 24 3719 1 2.99 2.6412 10.845 ## Starting information for simulation # 25 159 25 824 1 2.81 2.6925 10.225 159 25 842 1 2.79 2.9239 10.229 159 25 850 1 2.80 2.7483 10.862 159 25 851 1 2.74 2.5477 10.636 159 25 855 1 2.65 3.0717 10.326 159 25 856 1 2.87 2.7488 10.832 159 25 857 1 2.83 2.6490 10.200 159 25 858 1 2.71 2.7123 10.389 159 25 1034 1 2.81 2.7221 10.839 159 25 1361 1 2.99 2.7714 9.813 159 25 1457 1 2.79 2.7283 9.350 159 25 1480 1 2.63 2.9662 10.191 159 25 1482 1 2.72 2.8017 10.311 159 25 1485 1 2.81 3.0899 10.873 159 25 1486 1 2.88 1.8896 10.238 159 25 1493 1 2.87 2.8128 10.075 159 25 1494 1 2.86 2.8367 10.121 159 25 1495 1 2.70 2.5759 10.086 159 25 1496 1 2.53 2.5138 10.318 159 25 1497 1 2.61 2.9600 9.723 159 25 1498 1 2.97 2.8452 9.793 159 25 1499 1 2.79 2.9676 10.441 159 25 1500 1 2.59 2.5706 10.333 159 25 1504 1 2.83 2.7355 9.249 ## Starting information for simulation # 26 159 26 1448 1 2.76 2.9534 7.450 159 26 1451 1 2.91 2.6059 7.972 159 26 1452 1 2.86 2.6748 7.416 159 26 1453 1 2.74 2.7016 7.078 159 26 1460 1 2.96 2.4410 8.183 159 26 1595 1 2.99 2.1635 7.236 159 26 1596 1 2.76 3.0265 7.930 159 26 1597 1 2.94 2.6131 7.995 159 26 1598 1 2.70 3.0768 7.316 ## Starting information for simulation # 27 159 27 3469 1 2.77 2.8713 11.039 159 27 4363 1 2.66 2.8798 12.361 159 27 4367 1 2.72 2.5463 11.658 159 27 4643 1 2.80 2.8532 11.058 159 27 4654 1 2.64 2.8109 11.559 ## Starting information for simulation # 28 ## Starting information for simulation # 29 159 29 3923 1 2.94 2.4473 14.155 159 29 4245 1 2.89 1.7494 13.249 159 29 4262 1 2.66 2.7570 13.726 159 29 4313 1 2.99 2.8615 13.232 159 29 4558 1 2.81 2.8439 12.804 159 29 4611 1 2.63 2.8370 12.967 159 29 8109 1 2.77 2.9024 11.831 159 29 8118 1 2.73 2.8036 12.632 ## Starting information for simulation # 30 159 30 1029 1 2.69 2.7691 11.599 159 30 1030 1 2.67 2.8211 11.132 159 30 1084 1 2.69 2.8273 12.267 159 30 1085 1 2.99 1.8747 12.218 159 30 1099 1 2.85 2.9668 12.613 159 30 1865 1 2.75 2.9966 12.374 159 30 1871 1 2.78 2.9117 11.748 159 30 1874 1 2.76 2.9060 11.373 159 30 1875 1 2.78 2.6490 12.388 159 30 1876 1 2.81 2.8874 11.381 159 30 1878 1 2.65 2.7556 11.221 159 30 1879 1 2.86 2.7196 11.903 159 30 1880 1 2.73 2.5962 11.803 159 30 1882 1 2.69 2.9386 12.676 159 30 2214 1 2.85 3.0168 12.452 159 30 2216 1 2.81 2.9502 12.727 159 30 2217 1 2.70 3.0435 12.016 159 30 2219 1 2.84 2.8752 12.614 159 30 2863 1 2.73 2.9241 12.498 159 30 2864 1 2.80 2.1535 12.619 159 30 2865 1 2.78 2.9103 12.408 159 30 2868 1 2.97 2.5518 12.991 159 30 2871 1 2.76 2.4802 12.518 159 30 4120 1 2.87 2.6413 11.635 159 30 4121 1 2.62 2.8508 11.467 159 30 4122 1 2.68 3.0271 11.908 159 30 4123 1 2.73 2.5337 11.564 159 30 4124 1 2.66 2.8958 11.708 159 30 4509 1 2.74 2.8224 11.705 159 30 4835 1 2.63 2.4979 11.218 159 30 4836 1 2.72 3.0490 10.879 159 30 4850 1 2.70 2.9195 9.754 159 30 4884 1 2.92 2.9066 10.051 ## Starting information for simulation # 31 ## Starting information for simulation # 32 159 32 5884 1 2.68 3.0206 9.811 159 32 5885 1 2.78 2.8635 9.512 159 32 5886 1 2.75 2.5743 9.717 159 32 5887 1 2.93 2.9303 9.552 159 32 5888 1 2.85 2.9620 9.343 159 32 6882 1 2.94 2.5437 11.901 159 32 6883 1 2.67 2.8925 11.650 159 32 6885 1 2.87 2.8001 12.423 159 32 6887 1 2.77 2.9763 12.051 159 32 6888 1 2.88 2.8679 11.730 159 32 6889 1 2.76 2.8878 11.971 159 32 7352 1 2.75 2.8858 10.616 159 32 9016 1 2.72 2.9364 10.286 159 32 9017 1 2.67 2.9719 10.838 159 32 9018 1 2.82 2.7393 10.479 159 32 9019 1 2.76 2.8187 10.929 159 32 9020 1 2.60 2.8682 9.753 159 32 9022 1 2.63 2.8543 10.799 159 32 9023 1 2.87 2.5181 10.364 159 32 9024 1 2.63 2.8896 10.655 159 32 9156 1 2.98 2.1051 11.518 ## Starting information for simulation # 33 ## Starting information for simulation # 34 159 34 70 1 2.60 2.8000 12.193 159 34 76 1 2.96 2.7539 12.258 159 34 86 1 2.97 2.8931 12.725 159 34 100 1 2.95 2.2821 12.504 159 34 102 1 2.84 2.9105 12.264 159 34 137 1 2.84 2.8410 12.605 159 34 161 1 2.97 1.8893 11.899 159 34 221 1 2.79 2.8237 12.721 159 34 222 1 2.71 2.8382 12.647 159 34 880 1 2.85 2.7500 13.690 159 34 887 1 2.96 1.8779 13.215 159 34 1938 1 2.91 2.0022 13.852 159 34 1939 1 2.89 2.5640 14.036 159 34 1948 1 2.73 3.0878 13.725 159 34 2022 1 2.74 2.9780 13.112 159 34 2119 1 2.97 1.8325 13.544 159 34 2137 1 2.82 2.5490 14.122 159 34 2138 1 2.63 2.9022 14.169 159 34 2150 1 2.97 1.7577 13.895 159 34 3900 1 2.88 2.6043 13.626 159 34 3933 1 2.83 2.7870 14.412 159 34 5748 1 2.85 2.8360 14.303 159 34 5751 1 2.89 2.0187 14.375 ## Starting information for simulation # 35 ## Starting information for simulation # 36