# Bonding information for index 29 -- 0VA_12@O3 0VA_15@H3O 0VA_15@O3 # 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 29 7 4577 1 2.95 2.5673 11.161 29 7 4730 1 2.87 2.9062 11.526 ## Starting information for simulation # 8 ## Starting information for simulation # 9 ## Starting information for simulation # 10 29 10 4737 1 2.92 2.9215 11.861 29 10 4739 1 2.82 2.3736 11.731 29 10 4741 1 2.90 2.3561 11.770 29 10 4742 1 2.77 2.6097 12.383 29 10 4744 1 2.69 2.8575 11.903 29 10 4745 1 2.65 2.6658 12.258 29 10 4767 1 2.67 2.8027 12.262 29 10 4810 1 2.93 2.7928 11.660 29 10 4853 1 2.72 2.6762 11.682 29 10 4854 1 2.97 2.5428 11.927 29 10 4856 1 2.74 2.6740 11.968 29 10 5866 1 2.77 2.7137 11.709 29 10 5869 1 2.74 2.8685 11.953 29 10 5878 1 2.74 2.5464 11.687 29 10 5919 1 2.83 1.9043 11.927 29 10 5925 1 2.74 2.6622 11.997 29 10 5926 1 2.69 2.9186 11.898 29 10 5927 1 2.60 3.0678 12.148 29 10 5931 1 2.76 3.0230 11.612 29 10 5960 1 2.79 2.5123 11.660 29 10 5982 1 2.90 2.8113 12.064 29 10 5985 1 2.96 2.5192 11.855 ## Starting information for simulation # 11 ## Starting information for simulation # 12 29 12 801 1 2.82 2.6293 13.074 29 12 802 1 2.90 1.7566 13.158 29 12 823 1 2.92 2.5021 12.600 29 12 824 1 2.59 2.9741 12.826 29 12 825 1 2.89 2.6086 12.814 29 12 826 1 2.88 2.3761 12.808 29 12 838 1 2.87 2.9994 12.517 29 12 840 1 2.81 2.6276 12.480 29 12 841 1 2.91 2.8658 12.780 29 12 842 1 2.73 2.4972 12.515 29 12 843 1 2.94 2.6158 12.658 29 12 844 1 2.81 2.9578 12.655 29 12 845 1 2.74 2.8269 12.185 29 12 846 1 2.85 1.9045 12.144 ## Starting information for simulation # 13 29 13 1063 1 2.89 2.2447 11.839 29 13 1065 1 2.70 2.9419 12.636 29 13 1078 1 2.90 2.8203 11.739 29 13 1091 1 2.91 2.6935 11.963 29 13 1100 1 2.93 2.3200 12.054 29 13 1101 1 2.85 2.8737 12.251 29 13 1110 1 2.92 2.6699 12.308 29 13 1213 1 2.72 2.7070 12.603 29 13 1264 1 3.00 2.4906 12.174 29 13 1267 1 2.97 2.4768 12.243 29 13 1300 1 2.94 2.5379 11.600 29 13 1338 1 2.99 2.6308 11.942 29 13 1588 1 2.90 2.2995 12.633 29 13 1589 1 2.97 2.0679 12.286 29 13 1614 1 2.64 3.0782 12.148 29 13 1615 1 2.78 2.6918 12.291 ## Starting information for simulation # 14 ## Starting information for simulation # 15 ## Starting information for simulation # 16 29 16 5068 1 2.64 2.8497 11.870 29 16 5069 1 2.96 2.7378 11.754 29 16 5103 1 2.79 2.9877 12.257 29 16 5110 1 2.79 2.8740 12.082 29 16 5370 1 2.66 3.0537 11.897 29 16 5371 1 2.71 2.8850 12.065 29 16 5377 1 2.98 2.4794 11.935 29 16 5382 1 2.97 2.5787 11.514 29 16 5396 1 2.88 2.8242 11.905 29 16 5397 1 2.57 2.8774 11.751 29 16 5398 1 2.91 2.8286 11.814 29 16 5400 1 2.73 2.6483 11.285 29 16 5401 1 2.79 2.6749 11.334 29 16 5402 1 2.61 2.7556 11.362 29 16 5403 1 2.81 2.6205 11.497 29 16 5404 1 2.83 2.6321 11.716 29 16 5407 1 2.94 2.4936 11.357 29 16 5408 1 2.83 2.5986 11.178 29 16 5409 1 2.80 2.8089 11.661 29 16 5411 1 2.77 3.0404 11.815 29 16 5413 1 2.85 2.9680 11.447 29 16 5416 1 2.91 2.4673 11.336 29 16 5423 1 2.80 2.8065 11.908 29 16 5425 1 2.93 3.0500 12.066 29 16 5426 1 2.86 2.5982 11.802 29 16 5427 1 2.97 3.1061 11.665 29 16 5448 1 2.94 2.7878 11.644 29 16 5449 1 2.76 2.6748 11.906 29 16 5461 1 2.96 2.3668 12.007 29 16 5484 1 2.90 2.8426 11.970 29 16 5507 1 2.63 3.0562 11.803 29 16 5513 1 2.94 2.8041 11.825 29 16 5515 1 2.98 1.9452 12.047 29 16 5542 1 2.80 3.0200 11.626 29 16 5543 1 2.87 2.7429 11.638 29 16 5544 1 2.61 2.9222 11.919 29 16 5545 1 2.86 2.6841 12.594 29 16 5566 1 2.76 2.6955 11.599 29 16 5578 1 2.99 2.5169 11.627 29 16 5603 1 2.69 2.7828 11.772 29 16 5604 1 2.87 2.8667 12.046 29 16 5605 1 2.75 2.6547 11.284 29 16 5606 1 2.73 2.6342 11.674 29 16 5612 1 2.81 2.9026 12.088 29 16 5613 1 2.77 2.9687 12.249 29 16 5614 1 2.79 2.8864 12.424 29 16 5718 1 2.82 2.6455 11.300 29 16 5746 1 2.91 2.2030 11.734 29 16 5748 1 2.82 2.7853 11.842 29 16 5751 1 2.87 2.0087 11.774 29 16 5753 1 2.84 2.8232 12.099 29 16 5763 1 2.87 2.8196 11.868 29 16 5768 1 2.86 2.0125 11.727 29 16 5790 1 2.79 2.9496 12.121 29 16 5794 1 2.70 2.7102 11.807 29 16 5795 1 2.88 2.7668 12.100 29 16 5796 1 2.86 3.0303 11.956 29 16 5861 1 2.65 2.8296 11.704 29 16 5899 1 2.78 3.0407 11.559 29 16 6139 1 2.81 2.8011 12.363 29 16 6146 1 2.74 2.8690 11.906 29 16 6149 1 2.91 2.9206 11.850 29 16 6176 1 2.85 2.8351 11.513 29 16 6196 1 2.77 2.8717 11.914 29 16 6228 1 2.93 2.9431 11.899 29 16 6238 1 2.89 2.6270 11.735 29 16 6241 1 2.94 2.5918 12.085 29 16 6273 1 2.74 1.9141 11.517 29 16 6305 1 2.82 2.7081 11.612 29 16 6342 1 2.84 2.9222 11.869 29 16 6343 1 2.74 2.9157 11.934 29 16 6367 1 2.94 2.6812 11.631 29 16 6368 1 2.97 2.9132 12.325 29 16 6371 1 2.87 3.0287 12.594 29 16 6377 1 2.83 2.4692 12.065 29 16 6382 1 2.92 2.7040 12.226 29 16 6384 1 2.67 2.8127 12.138 29 16 6426 1 2.90 2.7338 12.074 29 16 7502 1 2.96 2.6014 12.049 29 16 7513 1 2.79 2.6198 12.623 29 16 7517 1 2.99 2.5116 12.241 29 16 7519 1 2.79 2.6352 12.099 29 16 7521 1 2.81 1.9720 12.663 29 16 7528 1 2.79 2.5024 12.075 29 16 7533 1 2.71 2.3527 12.302 29 16 7535 1 2.95 3.0858 12.228 29 16 7536 1 2.97 3.0122 12.049 29 16 7537 1 2.63 2.6564 12.116 29 16 7540 1 2.98 3.0330 12.195 29 16 7541 1 2.71 2.7508 12.204 29 16 7608 1 2.86 2.8331 12.145 29 16 7656 1 2.73 2.4294 11.773 29 16 7659 1 2.74 2.7545 11.662 29 16 7670 1 2.76 2.8588 11.725 29 16 7924 1 2.84 1.9824 11.907 29 16 7928 1 2.91 1.7558 12.383 29 16 7929 1 2.82 1.8303 11.777 29 16 7930 1 2.92 2.6723 11.415 29 16 7931 1 2.72 2.8825 12.104 29 16 7932 1 2.78 2.7206 11.963 29 16 7935 1 2.91 2.6477 11.795 29 16 7936 1 2.88 2.8873 12.265 29 16 7938 1 2.89 2.8737 11.909 29 16 7955 1 2.81 3.0725 11.687 29 16 8005 1 2.98 2.8887 11.707 29 16 8020 1 2.91 2.5765 11.556 29 16 8021 1 2.62 2.7012 11.386 29 16 8030 1 2.73 2.6348 11.670 29 16 8061 1 2.94 2.1164 11.659 29 16 8074 1 2.94 2.2790 12.196 ## 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 ## Starting information for simulation # 24 29 24 1895 1 2.85 2.5472 12.316 29 24 1900 1 2.80 2.6227 11.565 29 24 1901 1 2.76 2.7595 11.646 29 24 1941 1 2.95 2.8753 12.013 29 24 1947 1 2.74 2.6696 12.227 ## Starting information for simulation # 25 29 25 1483 1 2.85 2.3389 11.448 29 25 1493 1 2.96 2.8526 11.872 29 25 1513 1 2.96 2.0181 11.799 29 25 1540 1 2.83 2.6170 11.736 29 25 1592 1 2.90 3.0484 12.106 29 25 1598 1 2.85 2.8356 12.073 29 25 1625 1 2.98 2.4986 11.782 29 25 1626 1 2.80 3.0461 12.202 29 25 1636 1 2.77 2.9476 11.742 29 25 1639 1 2.68 2.9334 11.709 29 25 1659 1 2.83 2.4936 11.533 29 25 1706 1 2.88 1.7651 12.055 29 25 1715 1 2.79 2.4384 11.510 29 25 1722 1 2.98 2.5433 11.639 29 25 1724 1 2.97 2.7469 11.951 29 25 1725 1 2.95 2.4848 12.077 29 25 1735 1 2.97 2.6528 12.167 29 25 1736 1 2.94 2.6322 11.946 29 25 1763 1 3.00 2.1304 12.027 29 25 1769 1 2.96 2.7684 11.866 29 25 1770 1 2.93 2.5865 11.433 29 25 1823 1 2.69 2.8641 12.236 ## Starting information for simulation # 26 29 26 3760 1 2.83 2.6327 11.708 ## Starting information for simulation # 27 29 27 5677 1 2.95 2.9081 11.755 29 27 5702 1 2.95 2.4719 11.779 ## Starting information for simulation # 28 29 28 2560 1 2.86 2.9640 11.469 29 28 5402 1 2.83 2.2000 12.932 29 28 5459 1 2.85 2.8335 12.325 29 28 5461 1 2.97 2.5353 12.112 29 28 5738 1 3.00 2.5950 11.823 29 28 5769 1 2.78 2.5966 11.581 29 28 5772 1 2.94 2.6598 11.851 29 28 5782 1 2.85 2.8402 11.900 29 28 6039 1 2.90 2.6287 11.218 29 28 6130 1 2.87 2.0293 12.102 29 28 6143 1 2.87 2.5369 11.880 29 28 6144 1 2.84 2.6018 11.619 29 28 6176 1 2.86 2.7623 11.539 29 28 6232 1 2.75 2.6666 12.503 29 28 6243 1 2.89 2.5044 11.811 29 28 6244 1 2.72 3.0627 11.813 29 28 6245 1 2.78 2.1656 12.030 29 28 6269 1 2.80 3.0244 12.044 29 28 6344 1 2.91 2.8435 11.606 29 28 6364 1 2.91 2.7435 11.557 29 28 6365 1 2.64 2.6601 11.742 29 28 6369 1 2.63 2.7781 11.841 29 28 6371 1 2.69 2.4538 12.040 29 28 6378 1 2.98 2.9860 12.267 29 28 6407 1 2.92 2.8862 11.762 29 28 6410 1 2.85 2.6729 11.987 29 28 6424 1 2.97 2.4646 12.062 29 28 6431 1 2.96 2.6801 11.717 29 28 6520 1 2.86 2.6883 12.390 29 28 6534 1 2.98 2.9343 11.559 29 28 6560 1 2.83 2.5703 11.898 29 28 6972 1 2.84 2.8939 12.154 29 28 7005 1 2.94 1.9172 12.037 29 28 7012 1 2.89 2.9981 12.029 29 28 7013 1 2.63 2.6790 11.932 29 28 7093 1 2.74 2.9148 11.757 29 28 7095 1 2.95 2.4264 11.616 29 28 7097 1 2.80 2.4355 11.810 29 28 7098 1 2.85 2.4993 11.456 29 28 7328 1 2.89 3.0454 12.204 29 28 7329 1 2.69 2.7511 12.377 29 28 7336 1 2.76 2.6992 11.848 29 28 7368 1 2.96 2.6758 11.890 29 28 7370 1 2.92 2.9611 11.518 29 28 7403 1 2.76 2.8148 12.279 29 28 7422 1 2.70 2.8146 11.951 29 28 7427 1 2.76 2.7101 12.178 29 28 7429 1 2.65 2.2439 12.087 29 28 7449 1 2.85 2.7987 11.546 29 28 7451 1 2.84 2.4283 12.141 29 28 7453 1 2.92 2.5563 12.186 29 28 7454 1 2.94 2.8467 12.202 29 28 7487 1 2.68 2.7117 12.054 29 28 7489 1 2.95 3.0839 12.168 29 28 7490 1 2.82 3.0830 12.430 29 28 7498 1 2.79 2.6716 11.118 29 28 7615 1 2.95 2.6760 12.079 29 28 7624 1 2.74 2.9298 12.011 29 28 7646 1 2.89 2.6655 11.751 29 28 7651 1 2.81 2.6831 11.946 29 28 7695 1 2.99 2.8627 12.586 29 28 7696 1 2.91 2.3267 12.362 29 28 7710 1 2.81 2.2501 11.897 29 28 7760 1 2.86 2.9262 11.742 29 28 7944 1 2.67 3.0237 12.098 29 28 7953 1 2.81 2.7983 11.934 29 28 8010 1 2.62 3.0151 11.980 29 28 8011 1 2.78 2.9467 12.170 29 28 8029 1 2.91 2.6433 11.808 29 28 8289 1 2.90 2.3592 11.558 29 28 8319 1 2.94 2.9854 11.813 29 28 8323 1 2.84 2.4772 11.900 29 28 8340 1 2.87 2.7946 11.313 29 28 8354 1 2.81 2.5114 11.712 29 28 8355 1 2.78 2.2087 11.692 29 28 8360 1 2.82 2.3603 11.632 29 28 8362 1 2.93 2.7675 11.983 29 28 8363 1 2.89 2.3177 11.749 29 28 8407 1 2.75 2.9158 12.666 29 28 8418 1 2.72 2.2895 13.165 29 28 8847 1 2.82 2.7878 12.135 29 28 9145 1 2.62 2.6209 12.117 29 28 9154 1 2.83 3.0698 11.730 29 28 9157 1 2.92 2.7368 11.602 29 28 9222 1 2.94 2.6720 12.197 29 28 9256 1 2.87 2.6317 11.798 29 28 9263 1 2.82 2.6271 11.916 29 28 9273 1 3.00 2.5309 11.433 29 28 9284 1 2.78 1.9291 11.622 29 28 9335 1 2.69 2.8364 12.116 29 28 9336 1 2.94 2.4446 12.494 29 28 9391 1 2.58 3.0888 11.522 29 28 9392 1 2.94 2.6615 11.807 29 28 9418 1 2.74 2.8257 11.893 29 28 9522 1 2.87 2.8858 11.961 29 28 9524 1 2.86 2.9030 12.195 29 28 9573 1 2.86 2.8997 12.029 29 28 9574 1 2.86 2.5698 11.945 29 28 9575 1 2.78 2.6191 12.064 29 28 9626 1 2.85 2.7468 12.316 29 28 9680 1 3.00 1.8691 11.734 29 28 9696 1 2.72 2.9767 11.908 29 28 9845 1 2.89 2.7994 12.142 29 28 9865 1 2.71 2.8067 11.913 29 28 9867 1 2.95 2.0379 12.328 29 28 9870 1 2.93 3.1056 12.047 29 28 9873 1 2.64 2.4792 12.387 29 28 9878 1 2.91 1.8604 11.963 29 28 9884 1 2.86 2.7674 11.654 29 28 9910 1 2.70 2.8325 11.863 29 28 9911 1 2.97 2.1977 11.704 29 28 9914 1 2.67 2.8770 11.320 ## Starting information for simulation # 29 29 29 2144 1 2.97 2.1690 11.911 29 29 2154 1 2.64 3.0468 11.596 29 29 2161 1 3.00 2.5440 11.871 29 29 2173 1 2.94 2.9413 12.106 29 29 2174 1 2.91 2.6950 12.286 29 29 2175 1 2.74 2.8957 11.939 29 29 2177 1 2.94 2.6437 12.456 29 29 2182 1 2.96 2.6064 12.217 29 29 2201 1 2.71 2.8491 11.964 29 29 2215 1 2.59 2.6881 12.228 29 29 2220 1 2.85 2.8597 11.785 ## Starting information for simulation # 30 29 30 2780 1 2.99 2.2689 11.908 29 30 2783 1 2.76 2.6033 12.231 29 30 2784 1 2.84 2.4496 11.854 29 30 2798 1 2.80 2.9421 11.767 29 30 2895 1 2.94 2.1965 11.847 29 30 2953 1 2.73 3.0871 11.789 29 30 2954 1 2.71 2.6378 11.582 29 30 2961 1 2.81 2.8627 11.853 29 30 2970 1 2.92 2.5224 12.255 29 30 6618 1 2.56 2.9951 11.409 29 30 6619 1 2.97 2.8615 11.669 29 30 6640 1 2.91 2.7549 11.936 29 30 6690 1 2.89 2.8716 12.072 29 30 6691 1 2.64 2.9603 11.821 29 30 6693 1 2.89 2.7317 11.379 29 30 6694 1 2.74 2.6835 11.595 29 30 6695 1 2.88 2.7685 11.630 29 30 6696 1 2.80 2.7445 11.632 29 30 6697 1 2.80 2.9928 11.718 29 30 6698 1 2.90 2.7942 11.987 29 30 6700 1 2.79 2.9778 12.313 29 30 6701 1 2.54 3.1007 12.335 29 30 6702 1 2.83 2.6969 11.289 29 30 6704 1 2.65 2.9563 11.820 29 30 6745 1 2.92 2.7336 12.137 29 30 6749 1 2.96 2.7440 12.251 29 30 6758 1 2.83 2.3795 12.080 29 30 6777 1 2.89 2.9406 12.439 29 30 6778 1 2.92 2.2060 11.995 29 30 6779 1 2.81 2.7674 12.130 29 30 6780 1 2.99 2.7099 11.922 29 30 6781 1 2.66 2.5262 12.140 29 30 6783 1 2.74 2.8355 12.055 29 30 6784 1 2.85 2.9404 12.169 29 30 6786 1 2.74 3.0103 11.761 29 30 6787 1 2.76 2.3838 11.320 ## Starting information for simulation # 31 29 31 4321 1 2.84 2.8446 12.056 29 31 4322 1 2.82 2.9154 11.704 29 31 4324 1 2.89 2.6890 11.787 29 31 4325 1 2.66 2.8084 12.395 29 31 4326 1 2.94 3.1356 12.482 29 31 4327 1 2.97 2.1371 11.516 29 31 4343 1 2.93 2.4430 11.864 29 31 4347 1 2.78 2.6991 11.305 29 31 4375 1 2.93 2.6281 11.910 29 31 4390 1 2.68 2.9652 12.036 29 31 4396 1 2.99 2.3515 11.922 29 31 4397 1 2.89 2.8428 11.883 29 31 4398 1 2.76 2.6739 11.626 29 31 4399 1 2.86 2.9569 11.878 29 31 4400 1 2.80 2.7427 11.799 29 31 4401 1 2.75 2.7541 12.390 29 31 4402 1 2.63 2.6417 11.841 29 31 4403 1 2.64 2.8489 11.158 29 31 4404 1 2.80 2.9779 11.974 29 31 4405 1 2.93 2.6493 11.556 29 31 4410 1 2.82 2.8241 12.215 29 31 4422 1 2.86 2.2306 11.814 29 31 4426 1 2.73 2.8007 12.389 29 31 4427 1 2.82 2.8915 11.840 29 31 4440 1 2.94 2.6200 11.673 29 31 4446 1 2.80 2.6086 11.550 29 31 4447 1 2.81 2.8412 11.507 29 31 4448 1 2.69 2.6477 11.919 29 31 4463 1 2.82 2.6454 11.519 29 31 4464 1 2.86 2.8095 11.804 29 31 4472 1 2.84 3.1057 11.863 29 31 4473 1 2.95 2.6362 12.039 29 31 4474 1 2.68 2.7861 11.605 29 31 4475 1 2.74 2.9627 12.004 29 31 4476 1 2.89 2.5824 11.486 29 31 4478 1 2.66 3.0228 11.621 29 31 4479 1 2.90 2.7669 11.747 29 31 4488 1 2.81 2.7834 11.350 29 31 4492 1 2.99 3.0545 11.563 29 31 4493 1 2.66 2.8522 11.402 29 31 4494 1 2.80 2.7416 11.539 29 31 4498 1 2.98 1.9642 10.984 29 31 4503 1 2.76 2.7891 11.643 29 31 4517 1 2.92 2.5403 11.598 29 31 4518 1 2.75 2.7027 11.552 29 31 4526 1 2.63 2.5659 11.306 29 31 4539 1 2.80 2.8770 11.231 29 31 4557 1 2.75 3.0130 12.036 29 31 4563 1 2.64 2.7921 11.553 29 31 4565 1 2.91 2.9429 12.149 29 31 4566 1 2.95 2.4852 12.566 29 31 4571 1 2.84 2.5209 11.730 29 31 4618 1 2.71 2.8319 12.013 29 31 4621 1 2.72 2.9832 12.020 ## Starting information for simulation # 32 29 32 4859 1 2.71 2.5620 11.756 29 32 4880 1 2.85 2.9137 12.055 29 32 4926 1 2.93 2.7612 11.835 29 32 4927 1 2.97 2.3300 11.497 29 32 4950 1 2.85 2.9043 12.143 29 32 4954 1 2.82 2.7697 11.531 29 32 4960 1 2.78 2.9000 11.646 29 32 4962 1 2.96 2.7563 11.573 29 32 4963 1 2.88 2.9579 11.517 29 32 4964 1 2.81 2.7339 12.659 29 32 4966 1 2.72 2.8853 12.246 29 32 4973 1 2.96 2.7491 11.974 29 32 4978 1 2.70 2.9123 11.869 29 32 4985 1 2.88 2.7360 11.741 29 32 4987 1 2.73 2.6741 11.941 29 32 4989 1 2.71 2.4701 12.138 29 32 5028 1 2.95 2.6925 12.761 29 32 5029 1 2.92 2.8160 12.224 29 32 5031 1 2.91 1.9400 13.064 29 32 6203 1 2.98 3.0808 12.384 29 32 6205 1 2.87 2.5795 11.557 29 32 6206 1 2.68 2.9659 12.302 29 32 6207 1 2.78 2.7332 12.495 29 32 6208 1 2.91 2.8354 12.300 29 32 6210 1 2.80 2.8405 11.831