# Bonding information for index 87 -- 0MA_12@O5 0MA_15@H4O 0MA_15@O4 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 87 1 286 1 2.97 2.0444 9.024 87 1 742 1 2.74 2.4618 8.695 87 1 770 1 2.92 2.3070 8.669 87 1 840 1 2.92 1.8035 9.170 87 1 966 1 3.00 1.7906 8.472 87 1 1061 1 2.81 1.9937 8.538 87 1 1062 1 2.73 1.9245 8.828 87 1 1107 1 2.75 2.0041 9.058 87 1 1108 1 2.97 2.0050 8.697 87 1 1109 1 2.91 2.5634 8.823 87 1 1111 1 2.71 2.6472 8.710 87 1 1116 1 2.94 2.1683 8.575 87 1 1117 1 2.88 2.1828 8.560 87 1 1118 1 2.91 2.4922 8.736 87 1 1146 1 2.89 2.7437 8.557 87 1 1160 1 2.91 2.1677 8.533 87 1 1168 1 2.77 1.8829 9.000 87 1 1169 1 2.98 1.9017 8.483 87 1 1172 1 2.99 1.7916 8.624 87 1 1180 1 2.75 2.2979 8.893 87 1 1183 1 2.68 2.5236 8.355 87 1 1294 1 2.69 2.0218 8.523 87 1 1377 1 2.91 2.4629 8.819 87 1 1498 1 2.80 2.2041 8.860 87 1 1503 1 2.97 1.7589 8.722 87 1 1505 1 2.94 2.2324 8.696 87 1 1506 1 2.84 2.6758 8.575 87 1 1507 1 2.72 2.8912 8.423 87 1 1508 1 2.94 2.4407 8.804 87 1 1601 1 2.92 2.0141 7.720 87 1 2018 1 2.84 1.8716 8.073 87 1 2767 1 2.98 2.0130 8.259 87 1 2934 1 3.00 1.7872 9.071 87 1 3058 1 2.96 1.9873 9.597 87 1 3075 1 2.66 2.3664 9.626 87 1 3242 1 2.93 1.7976 8.285 87 1 4334 1 2.63 2.8100 8.846 87 1 4393 1 2.83 2.1047 8.676 87 1 4395 1 2.88 1.8260 8.740 87 1 4963 1 2.95 1.7755 7.584 87 1 4973 1 2.99 2.5696 7.279 87 1 5526 1 2.69 2.0902 7.333 87 1 6328 1 2.81 2.2199 7.674 87 1 6404 1 2.62 1.9806 8.268 87 1 6657 1 2.91 1.8662 8.279 87 1 6658 1 2.86 2.7211 8.467 87 1 6669 1 2.71 2.2865 8.114 87 1 6670 1 2.94 1.8140 8.423 87 1 6681 1 2.77 2.4092 8.587 87 1 6686 1 2.88 2.0647 8.770 87 1 6696 1 2.95 1.7460 8.590 87 1 6808 1 2.94 2.1800 8.194 87 1 6813 1 2.67 2.6620 8.169 87 1 6814 1 2.81 2.2895 8.064 87 1 6816 1 2.75 2.6972 7.869 87 1 6817 1 2.80 2.1916 7.420 87 1 6822 1 2.74 2.5077 7.724 87 1 6827 1 2.81 2.6861 8.098 87 1 6832 1 2.85 2.4438 7.691 87 1 6840 1 2.99 2.0042 7.594 87 1 6847 1 2.71 2.6188 7.428 87 1 6852 1 2.92 2.7945 7.735 87 1 6853 1 2.93 2.2880 7.904 87 1 6856 1 2.81 2.1132 7.890 87 1 6869 1 2.75 2.5914 7.036 87 1 6870 1 2.79 2.6642 7.093 87 1 6871 1 2.76 2.6193 6.744 87 1 6904 1 2.80 1.7529 8.176 87 1 6911 1 2.91 2.4653 7.979 87 1 6922 1 2.87 2.4895 7.567 87 1 6929 1 2.78 1.9422 7.814 87 1 6942 1 2.98 1.9861 8.244 87 1 6972 1 2.78 1.8500 7.797 87 1 6973 1 2.84 2.4381 7.740 87 1 7043 1 2.86 2.8045 8.085 87 1 7053 1 2.77 2.5026 7.317 87 1 7054 1 2.96 2.4314 7.668 87 1 7130 1 2.80 2.4509 7.301 87 1 7241 1 3.00 2.1543 7.405 87 1 7242 1 2.72 2.8647 7.210 87 1 7249 1 2.88 2.1425 7.634 87 1 7251 1 2.80 1.9414 7.417 87 1 7557 1 2.93 2.1596 8.315 87 1 7559 1 2.70 2.2121 8.444 87 1 7560 1 2.55 2.4901 8.350 87 1 7561 1 2.84 2.0949 8.677 87 1 7562 1 2.84 2.6657 8.436 87 1 7563 1 2.64 2.3103 8.425 87 1 7566 1 2.94 2.0749 8.231 87 1 7571 1 2.82 2.5410 7.381 87 1 7597 1 2.75 2.2378 8.102 87 1 9849 1 2.79 2.5032 8.423 87 1 9860 1 2.84 2.3683 8.401 87 1 9861 1 2.91 2.1975 8.136 87 1 9871 1 2.92 2.3306 8.189 87 1 9872 1 2.79 2.5994 8.124 87 1 9894 1 2.69 2.6336 8.412 87 1 9898 1 2.70 2.5462 8.038 87 1 9900 1 2.71 2.3612 7.477 87 1 9908 1 2.81 2.3119 8.147 ## Starting information for simulation # 2 87 2 1388 1 2.95 2.2782 10.477 87 2 1392 1 2.97 2.4561 10.136 87 2 1415 1 2.85 2.2306 9.940 87 2 1423 1 2.77 2.1987 10.734 87 2 1469 1 2.76 2.2803 9.804 87 2 1470 1 2.90 2.8726 9.337 87 2 1471 1 2.86 2.6781 8.926 87 2 1472 1 2.90 2.9145 9.462 87 2 1473 1 2.81 2.8761 9.300 87 2 1530 1 2.91 1.8733 11.024 87 2 1696 1 2.98 1.7881 11.444 87 2 1765 1 2.70 2.5101 11.207 87 2 1766 1 2.89 1.9604 11.439 87 2 1771 1 2.99 2.2008 11.207 87 2 1773 1 2.90 2.3241 11.255 87 2 1850 1 2.87 2.9813 10.736 87 2 1874 1 2.81 2.7704 10.039 87 2 2169 1 2.95 1.7575 9.648 87 2 2186 1 2.65 2.6366 9.643 87 2 2187 1 2.75 2.3392 9.552 87 2 2188 1 2.76 2.8768 10.011 87 2 2189 1 2.76 2.5557 9.686 87 2 2190 1 2.72 2.9222 9.422 87 2 2191 1 2.85 2.9195 9.536 87 2 2192 1 2.68 2.9864 9.953 87 2 2193 1 2.68 3.0139 9.378 87 2 2194 1 2.84 1.7943 9.337 87 2 2196 1 2.72 2.7151 9.619 87 2 2197 1 3.00 2.6087 9.111 87 2 2198 1 2.84 2.0637 9.351 87 2 2201 1 2.75 2.5792 9.384 87 2 2202 1 2.66 2.8224 9.263 87 2 2203 1 2.63 2.7032 9.143 87 2 2209 1 2.89 2.2596 9.919 87 2 2211 1 2.80 2.7814 9.758 87 2 2212 1 2.88 3.1364 9.505 87 2 2213 1 2.61 2.6109 9.642 87 2 2216 1 2.78 3.1198 9.411 87 2 2217 1 2.94 2.5518 9.721 87 2 2219 1 2.73 2.8445 9.630 87 2 2220 1 2.90 2.7784 9.053 87 2 2224 1 2.70 2.5729 9.645 87 2 2225 1 2.62 2.8545 9.562 87 2 2230 1 2.68 2.9810 9.178 87 2 2232 1 2.78 2.9454 9.558 87 2 2233 1 2.98 1.8922 9.399 87 2 2234 1 2.72 2.9202 9.918 87 2 2235 1 2.73 2.9506 9.525 87 2 2236 1 2.89 2.9101 9.641 87 2 2237 1 2.79 2.8528 9.331 87 2 2240 1 2.78 2.8023 9.532 87 2 2241 1 2.99 1.8111 9.427 87 2 2242 1 2.79 2.9796 9.496 87 2 2243 1 2.84 2.6771 9.268 87 2 2244 1 2.74 2.5019 9.062 87 2 2245 1 2.72 3.1008 9.137 87 2 2246 1 2.68 2.7655 9.689 87 2 2247 1 2.75 2.5180 9.500 87 2 2248 1 2.86 2.6647 9.427 87 2 4924 1 2.74 2.7309 7.941 87 2 4925 1 2.70 2.5245 7.544 87 2 4946 1 2.75 2.6487 7.765 87 2 4947 1 2.80 2.6600 7.449 87 2 4948 1 2.68 2.9037 7.713 87 2 4951 1 2.93 2.1212 7.786 87 2 4952 1 2.95 2.3026 7.625 87 2 4954 1 2.70 2.9449 7.178 87 2 4955 1 2.79 2.9913 7.616 87 2 4956 1 2.84 3.0247 7.112 87 2 4958 1 2.76 2.9831 7.406 87 2 4959 1 2.82 2.4904 7.723 87 2 4974 1 3.00 3.0352 7.243 87 2 4975 1 2.53 2.7180 7.731 87 2 4976 1 2.76 3.0734 7.591 87 2 4977 1 2.76 2.9787 7.671 87 2 4978 1 2.81 2.7512 7.069 87 2 5390 1 2.86 2.6879 7.413 87 2 5391 1 2.59 2.5375 7.643 87 2 5392 1 2.83 2.0842 7.948 87 2 5394 1 2.96 2.0987 8.743 87 2 5395 1 2.71 2.8723 8.204 87 2 5396 1 2.84 2.3440 8.136 87 2 5397 1 2.65 3.0639 7.421 87 2 5398 1 2.91 2.8054 7.769 87 2 5399 1 2.70 2.5747 8.006 87 2 5404 1 2.88 2.0848 7.923 87 2 5410 1 2.73 2.6457 7.972 87 2 5411 1 2.64 2.5436 7.718 ## Starting information for simulation # 3 ## Starting information for simulation # 4 ## Starting information for simulation # 5 87 5 4072 1 2.97 1.7813 9.056 87 5 4086 1 2.87 1.8061 9.052 87 5 4091 1 2.72 1.9655 8.763 87 5 4093 1 2.89 2.0298 9.200 87 5 4096 1 2.73 2.3378 10.392 87 5 4116 1 2.59 2.5339 8.117 87 5 4119 1 2.71 1.7511 9.096 87 5 4120 1 2.71 2.0489 8.842 87 5 4121 1 2.84 1.9002 8.582 87 5 4122 1 2.91 2.1295 9.024 87 5 4124 1 2.76 2.0865 8.856 87 5 4126 1 2.76 2.1773 8.404 87 5 4127 1 2.92 2.0130 8.898 87 5 4131 1 2.57 2.2301 8.079 87 5 4135 1 2.74 2.0995 8.389 87 5 4136 1 2.87 2.1241 8.279 87 5 4139 1 2.97 2.2509 8.491 87 5 4140 1 2.84 2.1889 8.696 87 5 4143 1 2.97 2.1641 8.583 87 5 4144 1 2.76 2.2564 9.201 87 5 4145 1 2.91 2.0432 9.411 87 5 4147 1 2.87 2.3910 8.831 87 5 4148 1 2.91 2.2132 8.861 87 5 4149 1 2.97 2.0627 8.669 87 5 4150 1 2.84 2.2639 9.314 87 5 4163 1 2.83 2.3623 8.600 87 5 4165 1 2.70 2.9608 8.513 87 5 4172 1 2.84 2.6608 8.702 87 5 4173 1 2.83 2.3638 8.498 87 5 4175 1 2.95 2.6389 8.275 87 5 4178 1 2.90 2.1563 8.477 87 5 4179 1 2.91 2.1236 8.644 87 5 4182 1 2.92 2.3807 8.181 87 5 4183 1 2.88 2.6174 8.194 87 5 4266 1 2.79 2.4822 8.278 87 5 4363 1 2.96 1.9065 8.268 87 5 4378 1 2.80 2.9780 7.557 87 5 4380 1 2.89 2.5248 8.645 87 5 4383 1 2.99 2.5681 8.743 87 5 4384 1 2.96 2.6889 7.711 87 5 4385 1 3.00 2.7252 8.222 87 5 4396 1 2.79 2.5349 8.622 87 5 4397 1 2.80 2.4085 8.639 87 5 4399 1 2.80 2.3068 8.340 87 5 4400 1 2.98 2.4266 8.674 87 5 4407 1 2.88 2.6424 8.421 87 5 4409 1 2.80 2.5685 8.175 87 5 4410 1 2.98 2.5619 8.085 87 5 4548 1 3.00 2.1375 8.943 87 5 4549 1 2.85 2.3315 8.750 87 5 4550 1 2.78 2.0182 8.722 87 5 4553 1 2.83 2.4396 8.081 87 5 4556 1 2.84 2.3177 7.377 87 5 4558 1 2.99 2.7027 7.828 87 5 4563 1 2.83 2.2609 8.232 87 5 4570 1 2.71 2.4836 8.435 87 5 4571 1 2.84 2.4393 8.156 87 5 4575 1 2.93 2.0053 8.590 87 5 4576 1 2.82 2.4347 8.877 87 5 4577 1 2.92 2.3964 8.328 87 5 4578 1 2.76 2.2322 8.504 87 5 4580 1 2.76 2.3002 8.277 87 5 4586 1 2.80 2.4304 8.099 87 5 4587 1 2.64 2.4346 8.417 87 5 4590 1 2.82 2.7887 7.912 87 5 4592 1 2.91 2.6365 7.958 87 5 4620 1 2.87 2.6008 7.447 87 5 4624 1 2.91 2.4904 8.018 87 5 4627 1 2.88 2.8615 8.083 87 5 4628 1 2.90 2.3154 8.610 87 5 4651 1 2.65 2.7304 7.919 87 5 8452 1 2.99 2.1800 10.217 87 5 8503 1 2.93 2.1872 9.615 87 5 8504 1 2.81 2.3557 9.950 87 5 8505 1 2.79 2.5605 9.476 87 5 8506 1 2.63 2.6610 9.550 87 5 8507 1 2.65 2.3999 9.513 87 5 8509 1 2.83 2.1447 10.238 87 5 8510 1 2.84 2.6363 9.599 87 5 8511 1 2.98 2.5287 9.870 87 5 8512 1 2.87 2.1541 9.562 87 5 8526 1 2.81 1.8724 9.473 87 5 8527 1 2.53 2.4164 9.296 87 5 8760 1 2.84 2.6911 9.540 87 5 8797 1 2.98 1.8854 9.567 87 5 8831 1 2.62 2.4222 9.678 87 5 8832 1 2.91 2.6381 9.676 87 5 8833 1 2.93 2.5217 9.785 87 5 8850 1 2.90 2.5020 9.458 87 5 8852 1 2.82 2.3055 9.746 87 5 8853 1 2.95 2.3550 9.415 87 5 8854 1 2.91 2.1587 9.332 87 5 8855 1 2.83 2.4013 10.104 87 5 8857 1 2.71 2.7276 9.386 87 5 8859 1 2.93 2.4269 9.401 87 5 8864 1 2.63 2.4985 8.911 87 5 8866 1 2.76 2.1201 8.732 87 5 8869 1 2.80 2.6369 9.004 87 5 8883 1 2.97 2.3140 9.629 87 5 8885 1 2.93 2.1747 10.193 87 5 9088 1 2.89 2.0415 9.266 87 5 9471 1 2.89 2.7516 9.160 87 5 9479 1 3.00 1.8682 9.402 87 5 9500 1 2.95 2.7673 9.463 87 5 9505 1 2.68 2.8686 9.929 87 5 9517 1 2.80 2.8041 9.169 87 5 9519 1 2.84 2.6172 9.090 87 5 9522 1 2.77 2.1953 9.220 87 5 9525 1 2.89 2.0053 9.153 87 5 9526 1 2.83 2.6724 9.674 87 5 9537 1 2.75 2.2174 8.983 87 5 9538 1 2.99 2.5685 8.996 87 5 9543 1 2.79 2.6186 9.207 87 5 9562 1 2.67 2.1039 9.124 87 5 9575 1 2.97 2.2143 8.916 87 5 9580 1 2.71 2.3866 9.544 87 5 9581 1 2.81 2.6572 9.132 87 5 9582 1 2.70 2.7452 9.052 87 5 9583 1 2.79 2.7844 9.299 87 5 9586 1 2.59 2.1927 8.870 87 5 9588 1 2.65 2.6412 9.418 87 5 9590 1 2.85 1.9703 9.593 87 5 9593 1 2.74 2.7278 9.343 87 5 9595 1 2.87 2.1244 10.003 87 5 9596 1 2.84 2.5713 10.436 87 5 9597 1 2.83 2.0481 10.780 87 5 9598 1 2.79 2.9181 9.865 87 5 9599 1 2.90 2.6143 10.024 87 5 9614 1 2.99 2.0038 9.584 87 5 9615 1 3.00 1.8735 9.551 87 5 9642 1 2.75 2.2994 9.849 87 5 9643 1 2.76 2.4642 10.582 87 5 9644 1 2.77 2.6804 9.335 87 5 9645 1 2.91 2.3596 10.717 87 5 9646 1 2.67 2.6585 10.559 87 5 9664 1 2.84 2.7615 9.686 87 5 9667 1 2.59 2.8369 9.932 87 5 9670 1 2.95 1.8099 9.382 87 5 9742 1 2.90 1.7791 9.576 87 5 9749 1 2.90 1.8868 9.340 87 5 9752 1 2.67 2.8037 8.773 87 5 9755 1 2.90 2.2326 9.313 87 5 9756 1 2.73 2.1339 9.457 87 5 9767 1 2.83 2.3205 8.505 87 5 9769 1 2.81 1.9198 8.813 87 5 9771 1 2.83 2.4086 8.889 87 5 9773 1 2.99 1.8279 8.986 87 5 9774 1 2.99 2.5080 9.280 87 5 9775 1 2.98 2.2200 9.102 ## Starting information for simulation # 6 87 6 6022 1 2.95 1.7796 8.703 87 6 6023 1 2.96 2.6668 8.087 87 6 6024 1 2.78 2.9738 8.673 87 6 6025 1 2.90 2.9943 8.575 87 6 6036 1 2.98 2.1220 8.302 ## 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 87 11 2277 1 2.76 1.8191 12.245 87 11 2282 1 2.91 1.7509 12.133 87 11 2285 1 3.00 2.0759 12.588 87 11 2309 1 2.93 1.9294 12.631 87 11 2426 1 2.67 1.7588 11.240 87 11 2429 1 2.98 1.8729 10.831 87 11 2497 1 2.61 2.3340 12.426 87 11 2501 1 2.72 3.0015 11.687 87 11 2502 1 2.95 2.4366 11.318 87 11 2505 1 2.71 2.8897 11.877 87 11 2506 1 2.62 2.8329 11.470 87 11 2508 1 2.87 1.8801 11.263 87 11 2509 1 2.81 2.5556 11.711 87 11 2510 1 2.75 2.8352 11.491 87 11 2511 1 2.57 2.8179 12.067 87 11 2512 1 2.56 2.9031 11.977 87 11 2568 1 2.75 1.9439 12.277 87 11 2569 1 2.92 2.1253 12.396 87 11 2825 1 2.76 2.1093 12.801 87 11 2826 1 2.63 2.5691 12.869 87 11 2827 1 2.64 2.7112 12.517 87 11 2828 1 2.78 2.5547 12.748 87 11 2829 1 2.85 2.5656 12.341 87 11 2837 1 2.81 2.6808 12.728 87 11 3229 1 2.97 1.8076 12.088 87 11 3238 1 2.93 1.9989 12.191 87 11 3239 1 2.80 1.8599 12.300 87 11 3240 1 2.80 1.8747 11.888 87 11 3241 1 2.97 1.7929 12.768 87 11 3269 1 2.90 1.8361 12.771 87 11 3276 1 2.91 2.0167 12.502 87 11 3279 1 2.98 1.7735 12.862 ## Starting information for simulation # 12 ## Starting information for simulation # 13 ## Starting information for simulation # 14 ## Starting information for simulation # 15 ## Starting information for simulation # 16 87 16 73 1 2.92 1.8441 10.111 87 16 74 1 2.77 2.3583 9.956 ## Starting information for simulation # 17 ## Starting information for simulation # 18 87 18 86 1 2.78 2.6007 8.959 87 18 150 1 2.91 1.8152 8.773 87 18 417 1 2.63 2.2438 8.751 ## 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 87 24 7563 1 2.98 2.0104 12.102 87 24 8479 1 2.86 2.7576 12.451 87 24 8481 1 2.97 2.1516 13.204 87 24 8484 1 2.70 2.1223 12.749 87 24 8485 1 2.97 2.3971 13.273 87 24 8486 1 2.73 2.5379 12.967 87 24 8488 1 2.79 2.6890 12.917 87 24 8490 1 2.84 2.1037 12.809 87 24 8491 1 2.62 2.4496 12.681 87 24 8492 1 2.94 2.0971 13.088 87 24 8493 1 2.89 2.6969 12.827 ## 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 ## Starting information for simulation # 35 87 35 10163 1 2.92 2.2577 11.337 87 35 10164 1 2.89 2.2448 12.114 87 35 10165 1 2.71 2.7428 12.314 87 35 10167 1 2.92 2.1257 11.762 87 35 10168 1 2.79 2.2487 11.572 87 35 10169 1 2.98 2.1864 11.349 ## Starting information for simulation # 36