# Bonding information for index 249 -- 0MA_14@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 ## Starting information for simulation # 5 ## Starting information for simulation # 6 ## Starting information for simulation # 7 ## Starting information for simulation # 8 ## Starting information for simulation # 9 249 9 2679 1 2.62 2.4625 11.684 ## Starting information for simulation # 10 ## Starting information for simulation # 11 249 11 3433 1 2.90 2.6271 12.723 249 11 7900 1 2.63 2.7095 12.554 249 11 7901 1 2.68 2.8387 11.840 249 11 7902 1 2.81 2.7168 12.249 249 11 8324 1 2.74 2.4852 13.018 249 11 8325 1 2.78 2.9445 12.292 249 11 8326 1 2.84 2.5231 12.706 249 11 8329 1 2.90 2.6346 12.615 249 11 8509 1 2.64 2.5822 12.087 249 11 8510 1 2.69 2.9171 12.170 249 11 8515 1 2.96 2.1414 11.990 249 11 8516 1 2.64 2.6886 12.469 ## Starting information for simulation # 12 ## Starting information for simulation # 13 249 13 349 1 2.94 3.0158 10.379 249 13 2379 1 2.79 2.8910 12.550 249 13 2381 1 2.77 2.1270 11.747 249 13 2458 1 2.76 3.0413 12.683 249 13 2460 1 2.99 2.2730 12.419 249 13 2494 1 2.88 2.1882 12.334 ## Starting information for simulation # 14 ## Starting information for simulation # 15 249 15 6514 1 2.94 2.5216 12.066 ## Starting information for simulation # 16 249 16 2947 1 2.87 2.6560 6.753 249 16 2956 1 2.90 2.9050 6.652 249 16 3381 1 2.73 2.3596 6.449 249 16 3834 1 3.00 2.4854 8.770 249 16 3835 1 2.96 1.7723 8.647 249 16 4167 1 2.87 2.9084 8.114 249 16 4170 1 2.70 2.8294 8.273 249 16 4336 1 2.86 2.9701 8.771 249 16 4909 1 2.74 2.8388 8.903 249 16 5245 1 2.66 2.6769 8.358 ## Starting information for simulation # 17 ## Starting information for simulation # 18 249 18 9317 1 2.88 2.1374 12.257 249 18 9335 1 2.94 2.3279 12.588 249 18 9598 1 2.71 3.0409 12.254 ## Starting information for simulation # 19 ## Starting information for simulation # 20 ## Starting information for simulation # 21 ## Starting information for simulation # 22 249 22 4731 1 2.87 2.8125 11.993 249 22 4733 1 2.86 2.8117 12.816 249 22 4752 1 2.98 2.5682 12.969 249 22 4755 1 2.83 2.1751 12.889 249 22 4756 1 2.67 2.9017 12.830 249 22 4757 1 2.79 2.5408 13.049 249 22 4778 1 2.87 2.4158 12.357 249 22 4790 1 2.71 2.6726 12.901 249 22 4833 1 2.92 2.0679 13.031 249 22 4857 1 2.97 2.2849 12.716 249 22 4860 1 2.90 2.9283 11.868 249 22 4861 1 2.69 2.7276 12.547 249 22 4862 1 2.76 2.7129 12.467 249 22 4879 1 2.80 2.7985 12.541 249 22 5189 1 2.85 2.5446 12.462 249 22 5190 1 2.89 2.7031 12.698 249 22 5191 1 3.00 2.6040 12.391 249 22 5193 1 2.94 2.6957 12.261 249 22 5396 1 2.79 2.9029 12.342 249 22 5524 1 2.67 2.4426 13.675 249 22 5525 1 2.78 2.1756 13.442 249 22 5582 1 2.80 2.4664 12.805 249 22 5583 1 2.89 3.0076 12.971 249 22 5836 1 2.78 2.9450 12.588 249 22 5837 1 2.63 2.7010 12.370 249 22 5838 1 2.94 2.6212 11.712 249 22 5842 1 2.77 2.2914 12.548 249 22 5844 1 2.97 2.5097 11.879 249 22 5847 1 2.85 2.3119 12.532 249 22 5852 1 2.87 2.7525 11.728 249 22 5854 1 2.68 2.4440 10.831 249 22 5855 1 2.82 2.5349 11.083 249 22 5892 1 2.78 2.5879 11.468 249 22 5893 1 2.75 2.5005 12.466 249 22 5946 1 2.65 2.6308 12.269 249 22 5947 1 3.00 3.0930 12.330 249 22 5958 1 2.80 2.5474 13.162 249 22 5962 1 2.76 3.0610 12.137 249 22 5966 1 2.73 2.7876 12.269 249 22 5967 1 2.66 3.0501 12.561 249 22 5968 1 2.79 2.5163 12.360 249 22 5998 1 2.90 2.7054 10.875 249 22 6005 1 2.81 2.4180 12.576 249 22 6006 1 2.67 2.8471 11.513 249 22 6007 1 2.99 2.5816 12.062 249 22 6008 1 2.86 2.6123 12.509 249 22 6011 1 2.99 2.0513 12.074 249 22 6012 1 2.96 2.5752 12.006 249 22 6027 1 2.81 2.8791 12.707 249 22 6303 1 2.85 2.4311 12.780 249 22 6304 1 2.82 2.9698 13.013 249 22 6306 1 2.65 2.8971 13.121 249 22 6307 1 2.95 2.9091 12.982 249 22 6309 1 2.55 2.5570 13.308 249 22 6310 1 2.67 2.7635 12.775 249 22 6390 1 2.99 2.8523 12.519 249 22 6391 1 2.82 2.8679 12.787 249 22 6392 1 2.88 2.5251 12.754 249 22 6396 1 2.63 2.5403 13.183 249 22 6397 1 2.56 2.5971 13.215 249 22 6398 1 2.93 2.9944 12.773 249 22 6399 1 2.79 2.6628 12.602 249 22 6407 1 2.78 2.9570 12.756 249 22 6408 1 2.73 2.4002 12.580 249 22 6409 1 2.87 2.7313 12.287 249 22 6410 1 2.93 2.7963 12.286 249 22 6411 1 2.67 3.0373 12.410 249 22 6412 1 2.67 2.7462 12.821 249 22 6414 1 2.77 2.7072 11.752 249 22 6415 1 2.68 2.6858 11.707 249 22 6453 1 2.63 2.4156 13.021 249 22 6455 1 2.88 2.4980 12.094 249 22 6460 1 2.81 2.7283 12.827 249 22 6808 1 2.79 2.5125 12.097 249 22 6990 1 2.79 2.5426 11.886 249 22 6995 1 2.98 2.6541 12.606 249 22 7394 1 2.95 2.0396 11.750 249 22 7610 1 2.86 2.1748 12.433 249 22 7642 1 2.84 2.6610 12.926 249 22 7662 1 2.67 2.6653 13.522 249 22 7663 1 2.70 2.7849 13.608 249 22 7664 1 2.91 3.0188 12.785 249 22 7665 1 2.80 2.9091 13.065 249 22 7667 1 2.82 2.8347 13.198 249 22 7668 1 2.80 3.0179 13.932 249 22 7675 1 2.61 2.7655 12.180 249 22 7676 1 2.74 2.1056 13.076 249 22 7679 1 2.84 2.5396 13.310 249 22 7680 1 2.94 2.5442 13.115 249 22 7681 1 2.98 2.6032 12.710 249 22 7754 1 2.94 2.5384 11.800 249 22 7756 1 2.79 2.5871 12.832 249 22 7757 1 2.71 2.6574 12.813 249 22 7758 1 2.71 2.7848 12.714 249 22 7760 1 2.88 2.8035 13.006 249 22 7761 1 2.78 2.7773 12.774 249 22 7763 1 2.88 2.5145 12.249 249 22 8246 1 2.87 2.6536 13.029 249 22 8247 1 2.61 2.4623 13.278 249 22 8249 1 2.82 2.7775 13.441 249 22 8251 1 2.65 2.8689 12.867 249 22 8252 1 2.83 2.5955 12.764 249 22 8253 1 2.87 2.4724 12.936 249 22 8257 1 2.71 2.9316 13.434 249 22 8262 1 2.75 2.9751 13.137 249 22 8264 1 3.00 2.8421 13.401 249 22 8266 1 2.92 2.8322 12.576 249 22 8267 1 2.84 2.8884 12.702 249 22 8269 1 2.99 2.8801 12.640 249 22 8270 1 2.96 3.0767 12.035 249 22 8271 1 2.74 2.9986 12.760 249 22 8272 1 2.99 2.5728 12.755 249 22 8385 1 2.85 2.4611 12.529 249 22 8925 1 2.73 2.8774 12.351 249 22 8928 1 2.79 2.5243 12.986 249 22 9422 1 2.69 2.6689 12.377 249 22 9502 1 2.81 2.4365 12.267 249 22 9503 1 2.96 2.6512 12.419 249 22 9504 1 2.62 2.6690 12.327 249 22 9509 1 2.76 2.8379 12.131 249 22 9510 1 2.82 2.4875 12.576 249 22 9511 1 2.99 2.7389 12.382 249 22 9513 1 2.73 2.6585 12.779 249 22 9514 1 2.79 2.9980 12.170 249 22 9515 1 2.94 2.4877 12.706 249 22 9524 1 2.93 2.5526 12.340 249 22 9525 1 2.81 3.0959 12.506 249 22 9527 1 3.00 2.9071 12.258 249 22 9528 1 2.77 2.4272 12.558 249 22 9530 1 2.81 2.2364 12.529 249 22 9531 1 2.78 2.5925 12.420 249 22 9562 1 2.97 2.7223 12.663 249 22 9563 1 2.81 2.8851 12.756 249 22 9564 1 2.95 2.5737 12.776 249 22 9565 1 2.76 2.9475 12.024 249 22 9566 1 2.91 2.2506 12.504 249 22 9569 1 2.84 2.3330 11.969 249 22 9571 1 2.74 2.9200 11.941 249 22 9572 1 2.76 2.8982 12.532 249 22 9573 1 2.64 2.6126 12.313 249 22 9574 1 2.81 3.0346 13.321 249 22 9575 1 2.79 2.6817 12.367 249 22 9577 1 3.00 2.3974 11.928 249 22 9578 1 2.72 2.9172 13.049 249 22 9633 1 2.84 2.6472 12.087 249 22 9634 1 2.97 2.4635 12.299 249 22 9801 1 2.89 2.7796 12.780 249 22 9834 1 3.00 2.3412 12.752 249 22 9835 1 2.95 2.5418 11.754 249 22 9839 1 2.69 2.9650 12.913 249 22 9840 1 2.75 2.9605 12.179 249 22 9841 1 2.85 3.1246 12.629 249 22 9845 1 2.78 2.0633 11.337 249 22 9855 1 2.81 2.2462 12.647 249 22 9873 1 2.64 2.8863 12.538 249 22 9874 1 2.80 2.8488 12.687 249 22 9876 1 2.78 2.3545 12.644 249 22 9881 1 2.92 2.4487 13.030 249 22 9914 1 2.99 2.2182 12.227 249 22 9915 1 2.69 2.3253 11.937 ## Starting information for simulation # 23 ## Starting information for simulation # 24 249 24 620 1 2.90 2.7830 11.952 249 24 733 1 2.81 2.6247 11.963 249 24 734 1 2.55 2.4627 12.150 ## Starting information for simulation # 25 249 25 1587 1 2.95 2.6581 10.251 249 25 1953 1 2.94 3.1071 12.083 249 25 1955 1 2.68 2.9410 12.206 249 25 1956 1 2.76 2.7834 12.833 249 25 1957 1 2.61 2.8837 12.619 249 25 2297 1 2.99 1.8423 12.177 ## Starting information for simulation # 26 249 26 8519 1 2.75 2.7185 11.683 249 26 8523 1 2.74 1.9655 11.317 249 26 8531 1 2.77 2.8840 11.830 249 26 8532 1 2.81 2.6815 11.325 249 26 8856 1 2.90 2.4556 12.598 249 26 9137 1 2.72 2.7917 11.964 249 26 9408 1 2.62 2.1168 11.674 249 26 9448 1 2.99 1.7627 10.938 249 26 9646 1 2.90 2.8400 11.298 249 26 9655 1 2.76 2.8679 11.450 249 26 9707 1 2.61 2.5169 11.767 249 26 9726 1 2.96 1.8694 12.556 249 26 9743 1 2.65 2.8641 11.735 249 26 9768 1 2.98 2.0741 10.908 249 26 9769 1 2.95 2.6816 10.649 249 26 9770 1 2.82 2.3885 10.646 249 26 9771 1 2.76 2.7994 10.957 249 26 9773 1 2.83 2.3385 10.720 249 26 9774 1 2.98 1.9067 10.469 249 26 9775 1 2.70 2.8531 10.495 249 26 9884 1 2.67 2.9222 10.852 249 26 9885 1 2.80 1.8177 11.100 ## Starting information for simulation # 27 ## Starting information for simulation # 28 ## Starting information for simulation # 29 249 29 640 1 2.67 2.8079 13.929 249 29 641 1 2.62 2.7498 13.742 249 29 642 1 2.76 2.7717 13.741 249 29 849 1 2.99 2.2165 12.949 249 29 973 1 2.68 3.0015 13.105 249 29 1035 1 2.98 2.0835 12.617 249 29 1037 1 2.67 2.7768 12.651 249 29 5757 1 2.87 2.0846 13.383 249 29 8438 1 2.99 2.9114 12.248 249 29 8462 1 2.80 2.7094 12.168 ## Starting information for simulation # 30 249 30 917 1 2.76 3.0021 13.011 ## Starting information for simulation # 31 249 31 3812 1 2.75 2.7783 11.667 249 31 4488 1 2.84 2.7263 11.694 249 31 9555 1 2.72 2.1661 11.049 249 31 9585 1 2.65 2.0336 10.983 249 31 9619 1 2.81 2.4604 11.739 249 31 9620 1 2.97 2.5804 11.536 249 31 9909 1 2.91 1.8289 11.605 ## Starting information for simulation # 32 ## Starting information for simulation # 33 ## Starting information for simulation # 34 ## Starting information for simulation # 35 ## Starting information for simulation # 36