# Bonding information for index 475 -- 0MA_15@O6 0MA_13@H6O 0MA_13@O6 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 ## Starting information for simulation # 2 475 2 1799 1 2.83 2.5066 10.185 475 2 2141 1 2.85 2.7429 9.308 475 2 2143 1 2.87 2.9365 9.590 475 2 2417 1 2.78 2.6187 9.742 475 2 2418 1 2.88 2.5860 9.163 475 2 2419 1 2.65 2.9249 9.114 475 2 2420 1 2.77 2.6459 8.273 475 2 2425 1 2.70 2.6703 8.725 475 2 2426 1 2.70 2.5071 8.304 475 2 2427 1 2.84 2.7251 8.574 475 2 2428 1 2.81 2.9888 8.252 475 2 2429 1 2.70 2.8629 8.387 475 2 2430 1 2.69 2.4297 8.614 475 2 2431 1 2.87 2.5398 9.007 475 2 2432 1 2.82 2.4346 8.881 475 2 2433 1 2.78 2.5022 9.017 475 2 2436 1 2.98 2.4866 8.173 475 2 2438 1 2.70 2.7074 8.532 475 2 2439 1 2.76 2.6537 8.437 475 2 2442 1 2.78 2.4434 8.036 475 2 2443 1 2.70 2.4804 8.651 475 2 2445 1 2.91 2.6626 8.407 475 2 2446 1 2.80 2.6088 8.821 475 2 2447 1 2.78 2.7803 8.690 475 2 2448 1 2.94 2.0008 8.335 475 2 2451 1 2.72 2.8813 8.276 475 2 2452 1 2.97 2.5382 8.075 475 2 2453 1 2.79 2.6171 7.963 475 2 2454 1 2.91 2.8050 8.198 475 2 3019 1 2.99 2.8833 8.216 475 2 3030 1 2.88 2.8613 8.257 475 2 3031 1 2.54 2.8981 8.466 ## Starting information for simulation # 3 ## Starting information for simulation # 4 475 4 3603 1 2.90 2.5629 11.474 475 4 3605 1 2.75 3.0678 11.464 ## Starting information for simulation # 5 ## Starting information for simulation # 6 ## Starting information for simulation # 7 475 7 6383 1 2.90 2.7823 12.639 475 7 6400 1 2.71 2.7198 13.551 475 7 6401 1 2.62 2.4741 12.861 475 7 6463 1 2.87 2.6353 14.066 475 7 6464 1 2.63 2.6873 13.854 475 7 6465 1 2.82 3.0698 13.749 475 7 6466 1 2.75 2.9661 13.579 475 7 6467 1 2.72 2.7109 12.923 475 7 6478 1 2.78 2.7305 13.172 475 7 6491 1 2.84 2.7143 12.288 475 7 6492 1 2.78 2.6194 12.957 475 7 6493 1 2.78 2.8916 13.084 475 7 6495 1 2.60 2.7575 13.238 475 7 6496 1 2.76 2.7867 13.037 475 7 6497 1 2.84 2.7874 13.142 475 7 6498 1 2.59 2.8045 12.845 475 7 6499 1 2.62 2.9447 13.396 475 7 6501 1 2.99 2.9573 13.044 475 7 6502 1 2.91 2.7336 12.553 475 7 6504 1 2.69 2.8483 12.531 475 7 6505 1 2.61 3.0258 13.074 475 7 6506 1 2.76 3.0763 13.423 475 7 6530 1 2.94 2.3423 12.677 475 7 6545 1 2.64 2.8048 12.447 ## Starting information for simulation # 8 ## Starting information for simulation # 9 475 9 2606 1 2.68 2.4604 12.752 475 9 2613 1 2.83 2.8957 12.558 475 9 3169 1 2.94 2.1620 11.226 475 9 3175 1 2.85 2.9213 12.166 475 9 3176 1 2.87 2.8725 11.843 475 9 3177 1 2.93 2.8782 12.236 475 9 3178 1 2.74 2.9241 12.137 475 9 3179 1 2.93 2.6886 11.871 475 9 3211 1 2.84 3.0172 11.833 475 9 3212 1 2.78 2.9083 11.726 475 9 3214 1 2.94 2.3607 12.531 475 9 3215 1 2.96 2.6523 11.912 475 9 3216 1 2.85 2.8656 12.110 475 9 3218 1 2.89 3.0750 12.165 475 9 3219 1 2.66 2.8428 12.121 475 9 3221 1 2.75 2.7033 12.740 475 9 6543 1 2.60 2.8444 12.152 475 9 6588 1 2.60 2.9782 13.166 475 9 6589 1 2.81 2.9530 12.959 475 9 6591 1 2.90 2.8655 12.790 475 9 6592 1 2.64 3.0097 12.711 475 9 6868 1 2.67 2.9132 12.465 475 9 6869 1 2.70 2.7656 12.048 475 9 6870 1 2.91 2.8897 12.865 475 9 6871 1 2.90 2.6012 12.764 475 9 7272 1 2.76 2.5879 11.744 475 9 7273 1 2.79 2.7833 12.096 475 9 7274 1 2.74 2.5959 12.529 475 9 7275 1 2.92 2.5192 12.340 475 9 7276 1 2.80 2.8717 12.098 475 9 7278 1 2.90 2.8411 12.036 475 9 7279 1 2.71 2.5993 12.505 475 9 7280 1 2.69 2.8499 12.418 475 9 7281 1 2.86 3.0072 12.369 475 9 7308 1 2.77 2.9871 11.932 475 9 7309 1 2.88 2.6375 12.271 475 9 7310 1 2.72 2.9945 12.949 475 9 7311 1 2.66 2.9006 12.552 475 9 7312 1 2.62 2.9533 12.526 475 9 7315 1 2.75 2.9132 12.942 475 9 7316 1 2.74 2.9420 12.155 475 9 7317 1 2.82 2.8093 12.561 475 9 7318 1 2.84 2.7038 13.005 475 9 7319 1 2.70 2.8665 12.957 475 9 7320 1 2.86 2.7350 12.775 475 9 7321 1 2.69 2.9027 12.839 475 9 7322 1 2.62 2.8846 12.715 475 9 7323 1 2.65 2.9355 12.790 475 9 7324 1 2.82 2.9228 13.087 475 9 7325 1 2.79 3.0812 12.551 475 9 7328 1 2.88 2.9625 12.191 475 9 7346 1 2.83 2.8556 12.779 475 9 8092 1 2.66 2.6306 11.348 ## Starting information for simulation # 10 475 10 267 1 2.89 2.7753 12.548 475 10 268 1 2.72 2.4614 12.200 475 10 269 1 2.69 2.8342 12.498 475 10 271 1 2.69 2.8728 12.375 475 10 272 1 2.78 3.1091 12.297 475 10 273 1 2.88 2.7107 12.514 475 10 274 1 2.62 2.8732 12.076 475 10 275 1 2.72 2.7936 11.940 475 10 277 1 2.89 2.5513 12.489 475 10 278 1 2.87 2.6527 11.967 475 10 279 1 2.82 2.9651 12.151 475 10 280 1 2.73 2.7927 12.254 475 10 282 1 2.73 2.8577 11.859 475 10 283 1 2.86 2.8393 12.373 475 10 336 1 2.97 2.6620 12.468 475 10 337 1 2.82 2.3706 12.823 475 10 339 1 2.88 2.7854 12.757 475 10 340 1 2.74 2.9583 12.681 475 10 341 1 2.92 2.4442 12.673 475 10 342 1 2.70 3.0262 12.649 475 10 343 1 2.83 2.8501 12.691 475 10 344 1 2.64 2.9185 12.859 475 10 345 1 2.98 2.7045 12.606 475 10 449 1 2.94 2.9619 12.820 475 10 454 1 2.89 2.8679 12.500 475 10 462 1 2.86 2.6597 12.362 475 10 463 1 2.70 2.9686 12.372 ## Starting information for simulation # 11 ## Starting information for simulation # 12 ## Starting information for simulation # 13 475 13 88 1 2.92 2.7460 10.984 475 13 89 1 2.75 2.8748 11.662 475 13 90 1 2.76 2.0799 11.120 475 13 91 1 2.97 2.9741 11.135 475 13 92 1 2.74 3.0671 10.768 475 13 101 1 2.87 2.7652 10.378 475 13 102 1 2.88 2.9351 10.136 475 13 2438 1 2.98 2.4815 12.933 475 13 2440 1 2.70 2.7666 11.907 475 13 2442 1 2.65 2.7281 12.262 475 13 4335 1 2.94 2.5573 12.196 475 13 4336 1 2.77 2.2897 11.313 475 13 4337 1 2.75 2.8822 11.504 475 13 4338 1 2.62 2.8290 11.065 475 13 4339 1 2.73 2.5994 10.740 475 13 4342 1 2.80 2.7891 11.683 475 13 4344 1 2.61 2.7727 11.993 475 13 4346 1 2.76 2.9816 12.844 475 13 5431 1 2.69 2.7544 12.029 475 13 5447 1 2.91 2.8152 11.175 ## Starting information for simulation # 14 475 14 362 1 2.93 2.9244 10.725 475 14 363 1 2.80 2.9850 10.989 475 14 364 1 2.87 3.0568 11.239 475 14 365 1 2.89 2.9441 11.531 475 14 366 1 2.69 2.6394 11.226 475 14 367 1 2.82 2.6706 11.429 475 14 368 1 2.82 2.4096 11.690 475 14 369 1 2.92 2.2234 11.573 475 14 394 1 2.79 3.0012 9.703 475 14 395 1 2.70 2.8396 9.512 475 14 836 1 2.86 2.2384 9.688 475 14 886 1 2.99 1.8852 10.822 475 14 887 1 2.92 2.8647 11.383 475 14 1816 1 2.91 3.0822 13.079 475 14 2545 1 2.78 2.8406 11.980 475 14 2556 1 2.79 2.6519 11.923 475 14 2563 1 2.84 2.9963 12.078 475 14 2570 1 2.79 2.0412 12.505 475 14 2574 1 2.92 2.6312 12.724 475 14 2575 1 2.67 2.5883 12.338 475 14 2576 1 2.77 2.9462 12.461 475 14 2579 1 2.76 2.9440 12.565 475 14 2860 1 2.73 2.8469 11.106 475 14 2867 1 2.96 2.9665 11.572 475 14 2868 1 2.90 3.0211 11.274 475 14 2869 1 2.94 2.8016 11.417 475 14 2871 1 2.79 3.1065 11.232 475 14 2873 1 2.86 2.8762 11.287 475 14 2883 1 2.63 2.7463 10.832 475 14 2884 1 2.94 2.3870 11.110 475 14 2885 1 2.97 2.3762 11.376 ## Starting information for simulation # 15 475 15 4317 1 2.94 1.9545 12.799 475 15 4320 1 2.85 1.9893 12.607 475 15 4342 1 2.68 2.9187 13.089 475 15 4358 1 2.71 2.8875 12.205 475 15 4391 1 2.65 2.8923 13.088 475 15 6864 1 2.84 2.9467 10.878 475 15 6865 1 2.71 2.4749 10.784 475 15 6866 1 3.00 2.1072 10.754 475 15 6872 1 2.65 2.8237 10.478 475 15 6873 1 2.72 2.6843 10.366 475 15 6875 1 2.66 2.6194 11.106 475 15 6879 1 2.70 2.9325 11.064 475 15 6880 1 2.90 2.5866 10.670 475 15 6881 1 2.77 2.4092 10.328 475 15 6882 1 2.69 2.6443 10.269 475 15 6883 1 2.75 2.7581 10.170 475 15 6884 1 2.73 2.8423 10.547 475 15 6885 1 2.77 2.9719 9.740 475 15 6887 1 2.92 2.9762 10.833 475 15 6888 1 2.88 2.7142 10.427 475 15 6891 1 2.69 3.0498 10.568 475 15 6892 1 2.79 2.6044 10.650 475 15 6893 1 2.85 3.1098 10.982 475 15 6894 1 2.82 2.9491 10.607 475 15 6895 1 2.68 2.5359 10.665 475 15 6896 1 2.69 2.5553 10.443 475 15 6897 1 2.99 2.9822 10.592 475 15 6898 1 2.95 2.5184 10.638 475 15 6899 1 2.92 2.8214 10.755 475 15 6900 1 2.68 3.0471 10.819 475 15 6901 1 2.72 2.5884 10.703 475 15 6902 1 2.78 2.5758 10.812 ## Starting information for simulation # 16 ## Starting information for simulation # 17 475 17 1360 1 2.81 2.9480 12.460 475 17 1362 1 2.88 2.1278 12.473 475 17 1363 1 2.90 2.8845 12.192 475 17 1409 1 2.87 1.9146 13.169 475 17 1414 1 2.78 2.5737 13.852 475 17 1482 1 2.90 2.5845 13.563 475 17 1484 1 2.72 2.9633 13.641 475 17 1485 1 2.81 2.8767 13.834 475 17 1488 1 2.79 2.6539 13.257 475 17 1489 1 2.78 2.8893 13.461 475 17 1490 1 2.92 2.9945 13.919 475 17 1491 1 2.85 2.6731 14.010 475 17 1492 1 2.78 2.9936 13.967 475 17 1590 1 2.77 2.4377 13.135 475 17 1592 1 2.98 2.1096 12.772 475 17 1599 1 2.63 2.7144 11.826 475 17 1600 1 2.88 2.2276 12.617 475 17 1608 1 2.72 2.3613 13.493 475 17 1617 1 2.80 2.1384 13.665 475 17 1620 1 2.88 3.0119 13.484 475 17 2064 1 2.94 2.0742 12.760 475 17 2070 1 2.90 2.9487 13.605 475 17 2371 1 2.93 3.0338 11.406 475 17 2372 1 2.82 2.6274 11.143 475 17 2373 1 2.75 2.9850 11.804 475 17 2374 1 2.87 3.1079 12.440 475 17 2375 1 2.88 2.8703 12.403 475 17 2376 1 2.79 2.5654 11.511 475 17 2377 1 2.95 2.8688 12.442 475 17 2378 1 2.82 2.6850 12.264 475 17 2467 1 2.78 2.4628 11.680 475 17 7276 1 2.77 2.7044 10.600 475 17 7278 1 2.80 2.4423 10.097 475 17 7279 1 2.77 2.4893 10.233 475 17 7291 1 2.79 3.0328 11.294 475 17 7295 1 2.59 2.9339 11.718 ## Starting information for simulation # 18 475 18 9407 1 2.97 2.5204 13.610 475 18 9409 1 2.66 2.3945 13.943 475 18 9410 1 2.97 2.6685 13.263 475 18 9411 1 2.90 2.6819 13.396 ## Starting information for simulation # 19 475 19 4875 1 2.77 2.5684 12.971 475 19 5101 1 2.86 2.8565 13.149 475 19 5934 1 2.88 2.7549 12.913 475 19 5935 1 2.78 2.7121 12.221 475 19 5939 1 2.76 2.6447 12.753 475 19 5942 1 2.97 2.6655 12.307 475 19 5943 1 2.85 2.6930 13.294 475 19 8087 1 2.97 2.6873 11.607 475 19 8089 1 2.92 3.0082 11.166 475 19 8100 1 2.89 2.8486 11.442 475 19 8174 1 2.77 2.6643 12.073 475 19 8193 1 2.64 2.2510 12.073 475 19 8214 1 2.70 3.1049 11.940 475 19 8522 1 2.78 2.4371 11.538 475 19 8523 1 2.62 2.6152 11.667 475 19 8524 1 2.76 2.2570 11.518 475 19 8525 1 2.82 2.7766 11.456 475 19 8526 1 2.97 2.1295 11.580 475 19 8533 1 2.99 2.6086 12.256 475 19 8538 1 2.89 2.6942 11.775 475 19 8540 1 2.84 2.7994 11.678 475 19 8541 1 2.70 2.9731 11.891 475 19 8542 1 2.63 2.5915 12.003 475 19 8543 1 2.88 2.8894 11.869 475 19 8544 1 2.72 2.9659 11.661 475 19 8545 1 2.83 2.6102 11.934 475 19 8546 1 2.96 2.3718 11.407 475 19 8547 1 2.81 2.8357 12.342 475 19 8548 1 2.91 3.0184 12.384 475 19 8566 1 2.81 2.6802 12.278 475 19 8567 1 2.89 2.9096 12.401 475 19 8568 1 2.72 3.0573 12.146 475 19 8571 1 2.79 3.0740 11.901 475 19 8583 1 2.80 2.6780 12.345 475 19 8584 1 2.74 2.9014 11.778 475 19 8586 1 2.79 2.6599 12.097 475 19 8589 1 2.84 1.7979 11.940 475 19 8590 1 2.77 2.7660 12.171 475 19 8591 1 2.65 2.7988 12.363 475 19 8592 1 2.60 3.0227 12.064 475 19 8616 1 2.89 2.4437 11.987 475 19 8619 1 2.63 2.1600 11.697 475 19 8672 1 2.83 2.9863 12.805 475 19 8676 1 2.60 2.8764 12.564 ## Starting information for simulation # 20 ## Starting information for simulation # 21 475 21 5985 1 2.98 2.7801 7.930 475 21 5991 1 2.89 2.4342 7.463 475 21 6026 1 2.86 2.0047 7.501 ## Starting information for simulation # 22 ## Starting information for simulation # 23 ## Starting information for simulation # 24 475 24 15 1 2.73 2.7298 12.553 475 24 21 1 2.60 2.7382 12.997 475 24 32 1 2.69 2.8239 11.568 475 24 33 1 2.80 2.9998 12.130 475 24 34 1 2.79 2.8782 12.303 475 24 35 1 2.61 2.9657 12.830 475 24 39 1 2.84 2.2759 11.812 ## Starting information for simulation # 25 475 25 292 1 2.93 1.8185 11.689 475 25 293 1 2.91 2.1903 11.925 475 25 298 1 2.94 2.3553 12.053 475 25 301 1 2.80 3.1096 12.175 475 25 303 1 2.95 2.7860 12.084 475 25 304 1 2.84 2.2850 11.739 475 25 306 1 2.96 2.9507 11.994 475 25 308 1 2.85 2.7958 11.060 475 25 334 1 2.71 2.9563 11.860 475 25 352 1 2.99 2.6292 11.999 ## Starting information for simulation # 26 475 26 8807 1 2.69 2.5534 12.134 475 26 8810 1 2.93 2.8382 11.749 475 26 9222 1 2.93 2.6318 11.945 475 26 9272 1 2.76 3.0176 12.506 ## Starting information for simulation # 27 ## Starting information for simulation # 28 475 28 1056 1 2.86 2.3050 11.991 475 28 1057 1 2.88 2.7446 11.912 475 28 1651 1 2.84 2.8963 12.244 475 28 1652 1 2.82 2.7246 12.408 475 28 1653 1 2.93 2.9416 12.235 475 28 1654 1 2.75 2.5073 12.594 475 28 1655 1 2.79 2.2458 11.882 475 28 1656 1 2.75 2.9960 12.384 475 28 1657 1 3.00 2.7082 12.595 475 28 1658 1 2.78 3.0119 13.055 475 28 1659 1 2.76 2.7617 12.749 475 28 5267 1 2.78 2.8919 10.995 475 28 5268 1 2.96 3.0637 10.649 475 28 5273 1 2.68 2.7767 10.852 475 28 5274 1 2.78 2.8339 10.654 475 28 5275 1 2.78 2.8628 10.069 475 28 5276 1 2.88 2.9809 10.105 475 28 5277 1 2.68 2.9874 9.572 475 28 5278 1 2.94 2.7574 9.769 475 28 5279 1 2.83 2.7166 10.040 475 28 5280 1 2.83 3.0046 10.879 475 28 5281 1 2.91 2.8310 10.510 475 28 5282 1 2.81 2.7773 10.896 475 28 5283 1 2.70 2.7351 10.844 475 28 5284 1 2.81 3.0212 10.808 ## Starting information for simulation # 29 475 29 194 1 2.76 2.7412 12.014 475 29 198 1 2.88 2.8425 11.482 475 29 199 1 2.72 2.9544 12.060 475 29 200 1 2.81 2.7005 11.508 475 29 213 1 2.82 2.6687 12.546 475 29 215 1 2.70 2.8785 11.859 475 29 218 1 2.95 2.8000 10.919 475 29 233 1 2.94 2.6311 11.437 475 29 243 1 2.86 2.8058 11.605 475 29 254 1 2.84 2.6297 11.632 475 29 255 1 2.83 2.3822 11.359 475 29 259 1 2.97 2.5791 11.239 475 29 1025 1 2.87 2.8297 13.351 475 29 1031 1 2.77 2.9373 12.653 475 29 1032 1 2.90 2.5677 12.779 475 29 1052 1 2.89 1.8505 12.553 475 29 1056 1 2.95 2.7572 12.237 475 29 1057 1 2.70 3.0825 12.524 475 29 1058 1 2.99 1.9035 12.560 475 29 1108 1 2.98 2.7093 13.514 475 29 1142 1 2.96 2.6806 13.328 475 29 1143 1 2.86 2.7761 13.021 475 29 1144 1 2.88 2.7094 12.643 475 29 1168 1 2.68 2.3972 13.366 475 29 1224 1 2.96 2.8370 12.203 475 29 1230 1 2.66 2.8628 11.941 475 29 1239 1 2.82 2.7513 11.784 475 29 1240 1 2.95 2.0305 12.433 475 29 2750 1 2.96 2.7466 13.685 475 29 3050 1 2.94 2.8582 12.298 475 29 3105 1 2.71 2.6094 12.651 475 29 3106 1 2.78 3.0366 12.842 475 29 3107 1 2.88 2.7988 12.350 475 29 3137 1 2.65 2.7401 11.445 475 29 3434 1 2.97 2.0831 14.018 475 29 4229 1 2.93 2.7516 13.406 475 29 8505 1 2.80 2.3666 13.457 ## Starting information for simulation # 30 475 30 3436 1 2.65 2.9673 12.136 475 30 3444 1 2.90 2.9917 12.864 ## Starting information for simulation # 31 475 31 185 1 2.61 2.6093 10.848 475 31 3167 1 2.85 2.4723 10.751 475 31 3168 1 2.97 2.5493 10.422 475 31 3169 1 2.89 2.7994 10.492 475 31 3289 1 2.73 2.5878 12.769 475 31 3290 1 2.68 2.9169 12.382 475 31 6168 1 2.85 2.6837 13.030 475 31 9624 1 2.70 2.9904 12.244 475 31 9629 1 2.68 3.0638 12.523 475 31 9630 1 2.80 2.5581 13.120 ## Starting information for simulation # 32 ## Starting information for simulation # 33 ## Starting information for simulation # 34 475 34 1046 1 2.99 2.2096 13.172 475 34 1083 1 2.67 2.8716 13.254 475 34 1921 1 2.75 2.9459 13.034 475 34 1922 1 2.87 2.8353 13.420 475 34 1923 1 2.74 2.7625 13.590 475 34 2005 1 2.93 2.6745 13.513 475 34 2006 1 2.77 2.8341 13.270 475 34 2156 1 2.70 2.7305 13.836 475 34 2157 1 2.65 2.9060 13.928 475 34 2189 1 2.58 2.8930 12.372 475 34 3949 1 2.75 2.8449 14.098 475 34 4224 1 2.78 2.4607 13.666 475 34 4380 1 2.96 2.2433 13.192 475 34 5680 1 2.74 2.7579 12.946 ## Starting information for simulation # 35 475 35 4702 1 2.92 2.8330 12.347 475 35 7511 1 2.96 2.4861 11.333 ## Starting information for simulation # 36