# Bonding information for index 444 -- 0MA_15@O5 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 # 4 444 4 1466 1 2.77 3.0138 12.354 444 4 1557 1 2.66 2.2891 11.904 444 4 1590 1 2.80 2.7986 12.258 444 4 1591 1 2.89 2.5822 12.395 444 4 1592 1 2.59 2.6643 12.321 444 4 1593 1 2.92 2.3916 12.229 444 4 1594 1 2.87 2.9087 12.246 444 4 1646 1 2.72 2.2628 11.640 444 4 1682 1 2.77 3.0455 12.279 444 4 1684 1 2.76 2.9987 11.951 444 4 1765 1 2.98 2.7065 12.148 444 4 1768 1 2.96 2.5287 12.164 444 4 1774 1 2.98 2.6073 11.849 444 4 1775 1 2.97 2.2930 12.187 444 4 1779 1 2.91 2.6082 12.327 444 4 1783 1 2.91 2.5931 11.801 ## Starting information for simulation # 5 ## Starting information for simulation # 6 ## 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 ## Starting information for simulation # 12 444 12 2536 1 2.94 2.4132 8.072 444 12 2571 1 2.99 2.7259 9.509 444 12 2574 1 2.76 2.9495 9.256 444 12 2575 1 2.79 2.4086 9.601 444 12 5691 1 2.83 2.8317 7.965 444 12 6856 1 2.98 2.4797 8.117 444 12 6857 1 2.61 2.6762 7.974 444 12 7213 1 2.67 2.5335 7.648 444 12 7697 1 2.55 2.9030 7.822 444 12 7720 1 2.92 3.0249 7.719 444 12 7728 1 2.85 1.8770 7.820 444 12 8219 1 2.89 2.5930 7.994 444 12 8220 1 2.98 2.7490 7.922 444 12 8223 1 2.74 1.9411 8.083 444 12 8225 1 2.65 2.9762 8.491 444 12 8226 1 2.85 1.9535 8.981 444 12 8229 1 2.82 2.7311 7.744 444 12 8230 1 2.89 2.2733 7.945 444 12 8992 1 2.93 1.8368 7.740 444 12 9298 1 2.78 2.1913 8.040 ## Starting information for simulation # 13 444 13 4886 1 2.93 2.4503 11.250 444 13 5856 1 2.72 2.8177 11.061 444 13 5858 1 2.73 2.7431 11.476 444 13 5859 1 2.82 2.7048 11.921 444 13 5860 1 2.74 2.6403 11.772 444 13 5861 1 2.65 2.9005 11.562 ## Starting information for simulation # 14 444 14 9948 1 2.77 2.1663 9.963 ## Starting information for simulation # 15 ## Starting information for simulation # 16 444 16 448 1 2.65 2.7977 10.123 444 16 508 1 2.87 2.3830 8.751 444 16 511 1 2.97 1.7903 7.929 444 16 514 1 2.93 2.0423 8.512 444 16 518 1 2.73 2.8327 9.283 444 16 520 1 2.91 2.7477 8.485 444 16 521 1 2.86 2.9352 9.728 444 16 541 1 2.71 3.0510 8.225 444 16 542 1 2.73 2.9765 8.737 444 16 1286 1 2.98 2.5072 9.615 444 16 1426 1 2.88 1.8717 9.517 444 16 1429 1 2.78 1.8912 9.550 444 16 3718 1 2.62 2.4317 8.460 444 16 3897 1 2.93 2.0580 8.722 444 16 3947 1 2.89 2.7961 8.873 444 16 3948 1 2.94 2.6305 8.519 444 16 3950 1 2.75 2.6731 8.708 444 16 3953 1 2.87 2.7274 8.802 444 16 3954 1 2.79 3.0332 8.403 444 16 3958 1 2.78 3.0070 8.858 444 16 3959 1 2.78 2.6449 8.861 444 16 3960 1 2.84 2.4958 9.039 444 16 3961 1 2.91 3.0255 9.229 444 16 3962 1 2.79 2.7903 8.546 444 16 3965 1 2.99 2.6424 8.675 444 16 3966 1 2.96 3.0539 8.473 444 16 3967 1 2.93 2.4092 8.824 444 16 3969 1 2.86 2.3400 8.685 444 16 3971 1 2.89 2.7931 8.670 444 16 3972 1 2.70 2.9353 8.933 444 16 3973 1 2.97 2.3900 8.470 444 16 3974 1 2.79 2.7167 8.911 444 16 3975 1 2.82 2.2257 9.124 444 16 3976 1 2.81 2.8649 9.031 444 16 3977 1 2.96 2.4573 8.759 444 16 3978 1 2.59 2.9793 8.802 444 16 3979 1 2.91 2.7227 9.114 444 16 3981 1 2.86 2.7098 8.711 444 16 3982 1 3.00 1.9106 8.764 444 16 3983 1 2.78 2.7673 8.730 444 16 3984 1 2.79 2.6900 8.765 444 16 3986 1 2.80 3.0340 8.717 444 16 3987 1 2.94 2.9058 8.755 444 16 3989 1 2.88 2.7121 8.606 444 16 3991 1 2.73 2.5193 8.700 444 16 3993 1 2.86 2.7563 8.609 444 16 4005 1 2.95 2.1228 8.179 444 16 4006 1 2.98 2.9862 8.391 444 16 4016 1 2.76 2.0174 8.859 444 16 4021 1 2.68 2.9178 9.132 444 16 4022 1 2.69 2.6451 9.100 444 16 4026 1 2.77 2.8109 8.448 444 16 4027 1 2.75 2.1723 8.742 444 16 4028 1 2.87 2.9490 8.694 444 16 4030 1 2.90 2.2549 8.697 444 16 4031 1 2.90 2.3464 8.958 444 16 4033 1 2.84 2.3257 8.580 444 16 4036 1 2.70 2.6196 8.871 444 16 4037 1 2.73 3.0520 8.993 444 16 4039 1 3.00 2.5977 9.182 444 16 4042 1 2.85 2.8633 9.076 444 16 4044 1 2.73 2.7223 8.479 444 16 4045 1 2.86 2.7883 8.295 444 16 4047 1 2.83 2.4751 8.953 444 16 4048 1 2.71 3.1049 8.872 444 16 4049 1 2.83 2.4925 8.247 444 16 4050 1 2.74 2.8085 8.647 444 16 4051 1 2.86 2.2004 8.758 444 16 4053 1 2.64 2.7711 8.742 444 16 4055 1 2.84 2.1507 8.549 444 16 4213 1 2.81 2.1516 8.446 444 16 4215 1 2.67 2.2781 7.971 444 16 4216 1 2.89 2.2821 8.288 444 16 4217 1 2.68 2.6247 8.223 444 16 4218 1 2.95 2.0449 8.038 444 16 4221 1 2.64 2.6863 8.062 444 16 4222 1 2.85 2.7859 8.099 444 16 4342 1 2.77 2.6150 8.593 444 16 4344 1 2.87 2.7960 8.837 444 16 4349 1 2.82 2.0388 8.489 444 16 4350 1 2.80 2.7762 8.484 444 16 4354 1 2.82 2.8851 8.307 444 16 4356 1 2.89 2.1466 8.419 444 16 4437 1 2.97 1.9697 8.388 444 16 4486 1 2.97 1.9595 8.506 444 16 4507 1 2.89 2.7233 8.563 444 16 4509 1 2.83 2.7168 8.642 444 16 4510 1 2.80 2.3131 8.642 444 16 4536 1 2.84 2.9084 9.080 444 16 4540 1 2.88 2.3431 8.676 444 16 4693 1 2.85 2.2854 8.491 444 16 4741 1 2.95 2.5610 8.555 444 16 4745 1 2.75 2.3445 8.319 444 16 4746 1 2.64 2.0661 7.979 444 16 4748 1 2.68 2.8450 8.307 444 16 4749 1 2.84 2.6351 8.384 444 16 4751 1 2.93 1.9821 8.133 444 16 4795 1 2.84 2.8172 9.130 444 16 4797 1 2.61 3.0298 8.792 444 16 4864 1 2.87 2.3274 8.222 444 16 4868 1 2.99 2.8032 8.014 444 16 4954 1 2.80 2.4059 8.165 444 16 5096 1 2.85 2.6678 8.366 444 16 5260 1 2.99 2.6360 8.539 444 16 5261 1 2.81 2.2489 8.299 444 16 5268 1 2.71 2.4446 8.307 444 16 5275 1 2.86 2.0314 8.551 444 16 5397 1 2.75 2.3147 8.090 444 16 5405 1 2.91 2.0804 8.694 444 16 5410 1 2.96 2.5530 8.751 444 16 5411 1 2.86 2.4489 8.776 ## Starting information for simulation # 17 444 17 2278 1 2.60 2.1500 11.842 444 17 2279 1 2.85 2.2821 11.556 ## Starting information for simulation # 18 ## Starting information for simulation # 19 ## Starting information for simulation # 20 444 20 9020 1 2.94 2.9507 9.724 ## Starting information for simulation # 21 ## Starting information for simulation # 22 ## Starting information for simulation # 23 ## 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 ## Starting information for simulation # 30 ## Starting information for simulation # 31 ## Starting information for simulation # 32 ## Starting information for simulation # 33 ## Starting information for simulation # 34 444 34 6594 1 2.86 2.5124 12.329 444 34 6595 1 2.65 2.9280 12.100 444 34 6596 1 2.72 2.5501 12.399 444 34 6597 1 2.71 2.9570 12.821 444 34 6598 1 2.54 2.9737 11.536 444 34 6599 1 2.84 2.1728 11.317 ## Starting information for simulation # 35 444 35 485 1 2.78 2.6111 12.696 444 35 486 1 2.70 3.0979 12.387 444 35 487 1 2.77 2.6194 12.793 444 35 489 1 2.74 2.6578 12.442 444 35 493 1 2.79 2.7857 12.829 444 35 499 1 2.78 2.4754 12.496 444 35 501 1 2.83 2.0563 12.888 444 35 504 1 2.81 1.7776 12.672 444 35 506 1 2.98 1.9233 12.782 444 35 513 1 2.99 2.4513 12.942 444 35 526 1 2.65 2.6944 12.212 444 35 585 1 2.62 2.9103 12.502 444 35 586 1 2.92 2.6905 12.896 444 35 587 1 2.96 2.6080 12.495 444 35 589 1 2.84 2.7395 12.561 444 35 596 1 2.83 2.4110 12.845 444 35 597 1 2.75 2.6464 12.688 444 35 600 1 2.96 2.4639 12.631 ## Starting information for simulation # 36 444 36 2277 1 2.61 2.4750 9.584 444 36 2284 1 2.83 2.2452 9.525 444 36 2285 1 2.74 2.7374 9.861 444 36 2286 1 2.73 2.4961 9.650 444 36 2325 1 2.94 2.8553 9.730 444 36 2326 1 2.86 2.6061 10.007 444 36 2327 1 3.00 2.7343 10.179 444 36 2329 1 2.88 2.6043 9.807 444 36 2330 1 2.90 2.5960 9.779 444 36 2331 1 2.88 2.8374 9.336 444 36 2332 1 2.94 3.0518 9.477 444 36 2360 1 2.86 2.5368 9.574 444 36 2361 1 2.71 2.6177 9.734 444 36 2363 1 2.74 2.4309 9.695 444 36 2364 1 2.72 2.5145 9.739 444 36 2369 1 2.59 2.9226 10.044 444 36 2385 1 2.74 2.0873 9.430 444 36 2445 1 2.76 2.6259 9.543 444 36 2447 1 2.73 2.4472 9.963 444 36 2450 1 2.63 2.5558 9.612 444 36 2451 1 2.69 1.8024 9.641 444 36 2452 1 2.93 2.5260 9.929 444 36 2454 1 2.89 2.3125 9.608 444 36 2455 1 2.57 2.2835 9.934 444 36 2458 1 2.55 3.0424 9.768 444 36 2459 1 2.85 2.0747 9.881 444 36 2460 1 2.83 2.8120 10.115 444 36 2461 1 2.88 1.8797 9.981 444 36 2462 1 2.69 2.0655 9.880 444 36 2463 1 2.68 2.2913 9.856 444 36 2593 1 2.60 2.1112 9.593