# Bonding information for index 369 -- 0MA_15@O2 0MA_12@H2O 0MA_12@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 # 4 369 4 1023 1 2.82 3.0062 12.611 369 4 1024 1 2.84 2.6383 12.792 369 4 1025 1 2.88 2.8953 12.508 369 4 1026 1 2.66 2.9855 12.907 369 4 1031 1 2.91 2.6452 12.565 369 4 1041 1 2.98 2.8299 12.342 369 4 1049 1 2.95 1.8637 12.007 369 4 1052 1 2.86 1.7767 12.035 369 4 1054 1 2.98 2.5749 12.565 369 4 1055 1 2.58 2.6406 12.582 369 4 1056 1 2.59 3.0751 11.959 369 4 1062 1 2.90 2.9900 13.289 369 4 1063 1 2.90 2.5901 13.005 369 4 1066 1 2.70 2.9090 13.592 369 4 1067 1 2.74 2.6319 12.979 369 4 1068 1 2.92 2.1290 12.805 369 4 1107 1 2.95 1.9168 12.714 369 4 1112 1 2.72 2.6458 12.554 369 4 1113 1 2.74 2.6931 12.542 369 4 1114 1 2.81 2.4760 12.707 369 4 1229 1 2.76 2.9550 12.243 369 4 1230 1 2.68 3.0048 12.094 369 4 1231 1 2.73 2.9960 12.108 369 4 1232 1 2.83 3.0447 12.301 369 4 1250 1 2.60 2.9058 11.986 369 4 1251 1 2.77 3.0630 12.377 369 4 1261 1 2.80 2.6347 12.039 369 4 1262 1 2.82 2.6677 11.985 369 4 1284 1 2.75 2.4696 12.060 369 4 1286 1 2.82 2.9496 12.090 369 4 1287 1 2.66 2.9451 12.549 369 4 1288 1 2.70 2.8939 12.299 369 4 1289 1 2.69 2.6696 12.308 369 4 1290 1 2.88 3.1033 12.563 369 4 1291 1 2.88 2.9974 12.668 369 4 1594 1 2.98 1.7473 12.246 ## Starting information for simulation # 5 ## Starting information for simulation # 6 ## Starting information for simulation # 7 369 7 4590 1 2.77 2.0963 12.619 369 7 4591 1 2.66 2.7564 12.080 369 7 4592 1 2.70 2.7546 12.363 369 7 4593 1 2.74 2.9050 12.836 369 7 4644 1 2.83 2.5039 12.831 369 7 4645 1 2.70 2.7422 13.116 369 7 4701 1 2.78 2.8071 12.013 369 7 4702 1 2.87 2.4302 11.827 369 7 4707 1 2.78 2.6126 12.391 369 7 4710 1 2.84 2.8719 12.692 369 7 4741 1 2.83 2.7436 13.164 369 7 4742 1 2.82 2.6275 12.703 369 7 4853 1 2.63 2.8258 12.551 369 7 4910 1 2.69 2.4529 12.271 369 7 4913 1 2.79 1.7485 12.554 369 7 4927 1 2.76 2.9943 12.134 369 7 4928 1 2.67 2.5451 12.604 369 7 4929 1 2.94 1.8030 12.466 ## Starting information for simulation # 8 369 8 8777 1 2.80 2.8215 9.960 369 8 8778 1 2.85 2.8698 10.227 369 8 8779 1 2.89 2.5832 9.308 369 8 8780 1 2.91 2.9245 9.609 369 8 8781 1 2.60 2.7454 9.466 369 8 8782 1 2.71 2.9725 9.368 369 8 8790 1 2.72 3.0116 9.912 369 8 8820 1 2.78 2.8104 10.067 369 8 8846 1 2.91 2.5562 10.179 369 8 8855 1 2.90 3.0432 10.027 369 8 8955 1 2.97 2.7761 9.724 369 8 8984 1 2.83 2.9959 10.400 369 8 8985 1 2.93 2.8238 10.046 369 8 8986 1 2.93 3.0387 10.231 369 8 8987 1 2.65 2.7799 10.280 369 8 8988 1 2.76 2.7583 10.567 369 8 8993 1 2.86 2.7170 10.278 369 8 9000 1 2.98 2.7761 9.617 369 8 9001 1 2.79 2.8828 9.791 369 8 9031 1 2.89 2.5192 10.024 369 8 9122 1 2.73 2.8844 9.990 369 8 9123 1 2.69 2.9695 9.531 369 8 9599 1 2.87 2.8404 9.807 369 8 9605 1 3.00 2.8729 9.599 369 8 9606 1 2.63 2.8341 9.748 369 8 9607 1 2.84 3.0902 10.444 369 8 9608 1 2.80 2.8525 10.380 369 8 9609 1 2.82 2.9563 10.148 369 8 9610 1 2.71 2.8886 10.012 369 8 9611 1 2.93 2.9194 9.680 369 8 9612 1 2.85 2.8952 9.364 369 8 9613 1 2.53 3.0101 9.414 369 8 9690 1 2.96 2.8800 8.560 369 8 9691 1 2.78 3.0153 8.450 369 8 9693 1 2.61 2.8037 8.830 369 8 9694 1 2.83 2.8376 8.764 369 8 9696 1 2.79 2.6229 9.017 369 8 9697 1 2.83 2.9463 9.323 369 8 9698 1 2.83 2.4817 9.233 369 8 9699 1 2.72 2.7202 9.009 369 8 9700 1 2.96 2.8412 8.931 369 8 9701 1 2.58 2.8317 9.645 369 8 9707 1 2.91 2.9311 9.104 ## Starting information for simulation # 9 ## Starting information for simulation # 10 369 10 2877 1 2.87 2.8237 11.340 ## Starting information for simulation # 11 369 11 247 1 2.61 2.7053 12.587 369 11 248 1 2.80 3.0090 12.548 369 11 264 1 2.75 2.5739 12.453 369 11 315 1 2.73 2.5444 12.760 369 11 316 1 2.70 2.7791 12.317 369 11 326 1 2.86 2.5981 12.469 369 11 327 1 2.97 1.8580 12.146 369 11 352 1 2.96 1.7477 12.575 369 11 354 1 2.65 2.7908 12.418 369 11 355 1 2.73 2.9456 12.808 369 11 356 1 2.80 3.0176 12.560 369 11 365 1 2.75 2.7741 12.736 369 11 372 1 2.77 2.6345 12.067 369 11 373 1 2.78 2.8922 11.958 369 11 374 1 2.74 2.4951 12.617 369 11 384 1 2.78 2.7669 12.001 369 11 386 1 2.90 1.9889 12.404 369 11 434 1 2.98 2.8194 12.120 369 11 535 1 2.94 2.5959 11.903 369 11 540 1 2.88 2.0390 12.390 369 11 541 1 2.71 2.9409 12.013 369 11 553 1 2.70 2.9818 11.811 369 11 554 1 2.66 3.0933 11.951 369 11 555 1 2.66 3.0403 11.969 369 11 565 1 2.74 2.4180 11.819 369 11 596 1 2.67 2.9634 11.692 369 11 599 1 2.69 1.7817 12.462 369 11 626 1 2.86 3.0052 11.787 369 11 685 1 2.88 1.7889 12.171 369 11 687 1 2.87 3.0151 12.002 369 11 688 1 2.93 2.4425 12.380 369 11 820 1 2.81 2.7959 11.568 369 11 824 1 2.86 2.7622 12.170 369 11 828 1 2.78 2.6238 11.940 369 11 830 1 2.90 2.9485 12.126 369 11 831 1 2.61 2.6916 11.991 369 11 832 1 2.90 2.7351 11.965 369 11 833 1 2.77 2.7934 11.979 369 11 834 1 2.77 2.9851 11.842 369 11 836 1 2.86 2.7414 12.044 369 11 837 1 2.88 2.8565 12.097 369 11 838 1 2.84 2.8915 12.286 369 11 850 1 2.76 2.4138 12.007 369 11 851 1 2.87 2.2334 12.181 369 11 1027 1 2.84 2.8194 12.399 369 11 1028 1 2.83 2.3600 12.518 369 11 1099 1 2.84 2.5376 12.405 369 11 1103 1 2.62 1.8202 12.942 369 11 1104 1 2.98 2.5088 12.678 369 11 1125 1 2.83 2.9352 12.199 369 11 1131 1 2.84 2.8947 12.469 369 11 1161 1 2.75 3.0206 12.614 369 11 1162 1 2.73 3.0651 12.740 369 11 1164 1 2.68 2.9618 12.555 369 11 1169 1 2.87 2.6504 12.748 369 11 1172 1 2.77 2.6646 12.663 369 11 1173 1 2.62 2.8445 12.822 369 11 1174 1 2.88 2.3926 12.559 369 11 1181 1 2.79 2.7152 12.608 369 11 1182 1 2.79 2.0734 13.419 369 11 1198 1 2.76 2.9359 12.880 369 11 1267 1 2.76 2.7770 12.501 369 11 1285 1 2.96 2.6916 12.362 369 11 1466 1 2.64 2.6908 11.897 369 11 1467 1 2.78 2.4254 11.993 369 11 1480 1 2.80 2.1314 11.627 369 11 1499 1 2.99 2.5593 12.294 369 11 1501 1 2.91 2.9597 12.474 369 11 1503 1 2.80 2.4581 12.287 369 11 1562 1 2.65 2.3987 12.125 369 11 1629 1 2.77 2.8619 12.083 369 11 1641 1 2.64 3.0144 11.408 369 11 1642 1 2.77 2.6232 11.656 369 11 1644 1 2.98 1.7549 11.889 369 11 1645 1 2.63 2.7603 11.770 369 11 1650 1 2.88 2.8780 11.760 369 11 1651 1 2.68 2.1623 12.023 369 11 1658 1 2.66 2.9908 11.489 369 11 1659 1 2.67 2.4224 11.564 369 11 1660 1 2.58 2.9192 11.823 369 11 1704 1 2.97 2.3994 12.066 369 11 1738 1 2.98 2.2779 11.930 ## Starting information for simulation # 12 369 12 1277 1 2.69 2.7205 10.804 369 12 2542 1 2.76 3.1216 8.101 369 12 2552 1 2.89 2.6721 9.222 369 12 2572 1 2.81 2.3410 9.002 369 12 2573 1 2.82 2.8315 9.350 ## Starting information for simulation # 13 369 13 5799 1 2.65 3.0711 11.806 369 13 5800 1 2.77 2.8909 11.673 369 13 5801 1 2.59 3.0111 11.418 369 13 5802 1 2.57 2.8374 11.951 369 13 5803 1 2.64 2.9866 11.010 369 13 5804 1 2.87 2.8055 11.757 369 13 5806 1 2.78 2.9173 11.749 369 13 5807 1 2.74 2.5944 11.786 369 13 5808 1 2.88 3.0072 11.681 369 13 5810 1 2.98 2.6662 12.250 369 13 5812 1 2.61 2.9683 11.796 369 13 5814 1 2.74 2.9195 12.217 369 13 5824 1 2.86 2.8981 11.671 369 13 5825 1 2.81 3.0953 11.769 369 13 5828 1 2.83 2.8128 11.563 369 13 5829 1 2.70 2.9621 11.673 369 13 5830 1 2.91 3.0652 11.664 369 13 5831 1 2.78 3.0799 11.188 369 13 5833 1 2.71 2.6677 12.047 369 13 5834 1 2.70 2.9355 11.832 369 13 5835 1 2.76 2.7024 11.372 369 13 5836 1 2.78 2.6803 11.337 369 13 5837 1 2.62 2.9189 11.985 369 13 5838 1 2.81 2.5390 11.662 369 13 5844 1 2.74 2.9707 11.782 369 13 5847 1 2.70 2.9413 11.855 369 13 5848 1 2.82 2.6991 12.254 369 13 5849 1 2.98 2.6799 11.494 369 13 5850 1 2.68 2.6626 11.558 369 13 5851 1 2.79 2.1327 12.168 369 13 5852 1 2.68 3.0930 11.902 369 13 5853 1 2.83 2.1126 11.557 369 13 5855 1 2.93 2.5395 11.883 369 13 5867 1 2.85 2.9692 10.973 369 13 5868 1 2.70 2.6422 11.114 369 13 5992 1 2.76 2.6459 12.148 369 13 5993 1 2.69 2.6751 11.492 369 13 6129 1 2.73 2.9376 11.617 369 13 6130 1 2.73 2.4325 11.657 369 13 6238 1 2.91 2.6969 12.522 369 13 6242 1 2.83 3.0588 12.266 369 13 6243 1 2.66 2.2451 12.388 369 13 6244 1 2.72 2.7471 12.819 369 13 6245 1 2.75 2.8979 12.486 369 13 6247 1 2.71 2.8578 12.333 369 13 6248 1 2.79 2.8692 12.570 369 13 6249 1 2.66 2.9503 12.020 369 13 6250 1 2.90 2.8769 11.632 369 13 6251 1 2.74 3.0637 11.222 369 13 6252 1 2.69 2.8688 12.193 369 13 6253 1 2.76 2.9577 11.343 369 13 6254 1 2.85 2.6574 11.916 369 13 6450 1 2.64 2.8406 12.720 369 13 6451 1 2.59 2.8896 12.079 369 13 6452 1 2.72 2.3988 12.709 369 13 6453 1 2.57 2.8876 12.389 369 13 6454 1 2.74 2.9880 12.596 369 13 6455 1 2.60 2.9975 12.386 369 13 6456 1 2.83 2.7976 12.216 369 13 6457 1 2.75 2.8822 12.265 369 13 6458 1 2.62 3.0574 12.229 369 13 6459 1 2.83 2.5369 12.363 ## Starting information for simulation # 14 ## Starting information for simulation # 15 ## Starting information for simulation # 16 369 16 509 1 2.67 2.7808 9.737 369 16 510 1 2.66 3.0755 8.549 369 16 512 1 2.78 2.6112 8.212 369 16 514 1 2.64 2.6651 8.512 369 16 515 1 2.72 3.0085 9.979 369 16 516 1 2.92 2.7976 8.969 369 16 517 1 2.74 2.9122 9.502 369 16 519 1 2.71 2.6965 8.677 369 16 522 1 2.68 2.8761 8.819 369 16 523 1 2.99 2.7812 7.897 369 16 524 1 2.65 3.0141 7.980 369 16 525 1 2.65 2.8250 8.286 369 16 526 1 2.78 2.7759 8.636 369 16 528 1 2.75 3.1095 8.768 369 16 529 1 2.87 2.7780 8.134 369 16 531 1 2.85 2.5706 8.916 369 16 532 1 2.65 2.8719 8.456 369 16 533 1 2.91 2.3467 8.694 369 16 534 1 2.79 2.9026 8.971 369 16 535 1 2.96 3.0824 8.309 369 16 536 1 2.72 2.9429 8.006 369 16 537 1 2.91 2.9855 8.285 369 16 538 1 2.76 2.8390 8.164 369 16 539 1 2.88 2.6930 8.449 369 16 540 1 2.83 2.8583 8.390 369 16 3704 1 2.99 2.0022 8.987 369 16 3882 1 2.67 2.7073 8.875 369 16 4080 1 2.98 2.6941 8.892 369 16 4081 1 2.80 2.5799 8.730 369 16 4341 1 2.83 2.5916 8.491 369 16 4381 1 2.79 2.6785 8.304 369 16 4415 1 2.99 2.4624 8.687 369 16 4497 1 2.79 2.7871 8.867 369 16 4498 1 2.93 2.9187 8.783 369 16 4499 1 2.92 2.5004 8.985 369 16 4531 1 2.83 2.7998 8.392 369 16 4532 1 2.85 1.8812 8.582 369 16 4557 1 2.89 2.8010 8.525 369 16 5474 1 2.88 2.5109 8.888 ## 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 ## Starting information for simulation # 22 ## Starting information for simulation # 23 369 23 31 1 2.87 2.4317 12.065 369 23 32 1 2.82 2.7903 12.041 369 23 33 1 2.81 2.9855 11.641 369 23 34 1 2.71 2.8821 11.865 369 23 35 1 2.97 2.9961 12.097 369 23 36 1 3.00 2.7105 12.294 369 23 37 1 2.93 2.6247 12.069 369 23 38 1 2.64 2.7196 12.762 369 23 444 1 2.94 2.7003 12.010 369 23 1209 1 2.98 2.0138 12.037 369 23 1210 1 2.85 2.3134 12.018 369 23 1631 1 2.78 2.8016 11.721 ## 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 # 29 369 29 6174 1 2.89 2.6834 12.559 369 29 6177 1 2.78 2.7549 12.514 369 29 6179 1 2.89 2.0685 12.402 369 29 6188 1 2.72 3.0882 12.670 369 29 6190 1 2.68 2.7122 12.390 369 29 6192 1 2.93 2.0042 12.323 369 29 6197 1 2.69 2.5134 11.975 369 29 6211 1 2.97 1.9662 12.141 369 29 6238 1 2.77 2.4071 12.382 369 29 6243 1 2.70 2.7498 12.417 369 29 6244 1 2.89 2.9183 12.231 369 29 6245 1 2.87 2.6779 12.913 369 29 6271 1 2.77 2.5064 12.810 369 29 6273 1 2.88 2.2193 12.724 369 29 6275 1 2.87 2.2480 12.647 369 29 6474 1 2.85 2.8528 12.292 369 29 7641 1 2.72 3.0198 12.268 ## 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 # 35 369 35 438 1 2.89 1.8826 13.114 369 35 578 1 2.81 2.8491 12.762 369 35 583 1 2.88 2.9982 12.491 369 35 585 1 2.93 1.8415 12.502 369 35 618 1 2.63 3.0904 12.961 369 35 619 1 2.83 2.3603 12.823 369 35 620 1 2.85 2.5789 13.154 369 35 622 1 2.88 2.2155 12.559 369 35 624 1 2.76 2.6615 12.879 369 35 625 1 2.63 2.7603 12.690 369 35 649 1 2.76 2.0665 12.528 369 35 721 1 2.92 2.1578 12.520 369 35 791 1 2.78 2.5193 12.542 369 35 792 1 2.75 3.0531 12.280 369 35 801 1 2.68 2.8948 12.372 369 35 803 1 2.67 2.7323 12.503 369 35 840 1 2.75 3.0274 12.263 369 35 841 1 2.78 2.5800 12.592 369 35 842 1 2.79 2.7504 12.640 369 35 928 1 2.82 2.7994 12.680 369 35 933 1 2.71 2.7206 13.017 369 35 997 1 2.87 2.3151 11.419 369 35 998 1 2.65 2.5519 11.969 369 35 999 1 2.79 2.8836 11.389 369 35 1051 1 2.64 2.9428 12.542 369 35 1052 1 2.68 2.9062 12.740 369 35 1053 1 2.76 2.9250 12.750 369 35 1055 1 2.85 2.7791 12.295 369 35 1056 1 2.97 2.9082 12.654 369 35 1058 1 2.67 2.7309 12.446 369 35 1204 1 2.67 2.8191 12.901 369 35 1205 1 2.73 2.9345 12.507 369 35 1206 1 2.90 2.7737 12.697 369 35 1208 1 2.98 2.5631 12.657 369 35 1209 1 2.71 2.5032 12.723 369 35 1213 1 2.78 2.2476 13.515 369 35 1214 1 2.62 3.0271 13.384 369 35 1216 1 2.99 2.7243 12.780 369 35 1218 1 2.78 2.6379 13.058 369 35 1219 1 2.84 2.5322 12.708 369 35 1226 1 2.72 2.8815 12.593 369 35 1259 1 2.74 3.0108 12.283 369 35 1280 1 2.66 2.9811 11.745 369 35 1281 1 2.68 2.6981 11.578 369 35 3671 1 2.85 1.7560 12.587 369 35 3689 1 2.76 2.7308 12.795 369 35 3690 1 2.75 3.0627 12.669 369 35 3691 1 2.94 2.3378 13.045 369 35 3692 1 2.91 2.6876 13.158 ## Starting information for simulation # 36 369 36 131 1 2.94 1.9426 8.415 369 36 258 1 2.79 2.7992 9.875 369 36 259 1 2.99 3.0017 9.749 369 36 260 1 2.78 2.7466 9.432 369 36 262 1 2.75 2.9172 8.990 369 36 263 1 2.90 2.6600 9.292 369 36 266 1 2.62 2.5565 9.659 369 36 267 1 2.89 2.7455 9.279 369 36 268 1 2.69 2.6992 9.775 369 36 269 1 2.81 2.8671 9.317 369 36 270 1 2.64 2.7010 9.498 369 36 273 1 2.69 2.9279 9.339 369 36 274 1 2.64 2.8770 9.655 369 36 275 1 2.77 2.7678 9.685 369 36 276 1 2.61 2.8130 9.671 369 36 278 1 2.59 2.9727 9.109 369 36 280 1 2.80 2.8910 9.838 369 36 281 1 2.74 2.5567 9.336 369 36 282 1 2.71 2.7102 8.972 369 36 284 1 2.98 3.0258 9.128 369 36 288 1 2.63 2.6668 8.519