# Bonding information for index 54 -- 0MA_12@O4 0MA_13@H4O 0MA_13@O4 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 54 1 3120 1 2.85 2.7803 9.527 ## Starting information for simulation # 2 ## Starting information for simulation # 3 ## Starting information for simulation # 4 ## Starting information for simulation # 5 54 5 6872 1 2.81 2.8789 10.576 54 5 6880 1 2.89 2.2497 10.212 54 5 6886 1 2.84 2.9096 11.138 54 5 6887 1 2.83 2.8989 10.636 54 5 6888 1 2.68 2.7422 11.096 54 5 6889 1 2.74 2.9982 11.101 54 5 6890 1 2.62 2.8798 11.319 54 5 6898 1 2.86 2.7392 11.527 54 5 6900 1 2.74 2.8536 10.474 54 5 6901 1 2.70 3.1062 10.494 54 5 6902 1 2.68 2.7474 11.015 54 5 6903 1 2.89 2.4007 10.468 54 5 6904 1 2.62 3.0263 11.358 54 5 6905 1 2.65 2.7641 11.563 54 5 6906 1 2.80 2.7369 11.192 54 5 6907 1 2.53 3.0018 11.592 54 5 6908 1 2.64 2.7387 11.830 54 5 6909 1 2.93 2.8040 11.913 54 5 6910 1 2.66 3.0924 11.758 54 5 6911 1 2.80 2.7931 11.626 54 5 6912 1 2.85 2.9753 11.495 54 5 6913 1 2.68 2.8758 12.151 54 5 6914 1 2.67 2.8525 12.159 54 5 6915 1 2.90 2.7777 11.499 54 5 6916 1 2.67 3.0626 11.573 54 5 6917 1 2.72 2.9504 11.217 54 5 6918 1 2.86 2.8463 11.501 54 5 6919 1 2.89 2.5291 10.736 54 5 6923 1 2.82 2.8785 11.414 54 5 6924 1 2.67 2.9554 11.418 54 5 6940 1 2.85 2.6294 11.612 54 5 6941 1 2.65 2.8871 11.854 54 5 6942 1 2.79 2.6346 11.565 54 5 6943 1 2.68 2.9032 11.775 54 5 6945 1 2.78 2.9405 11.881 54 5 6949 1 2.60 3.0317 11.270 54 5 6950 1 2.68 3.0021 11.536 54 5 6951 1 2.66 2.5764 11.032 54 5 6953 1 2.76 2.7069 11.357 54 5 6954 1 2.96 2.8768 11.422 54 5 6956 1 2.80 2.6840 11.650 54 5 6957 1 2.79 2.9770 11.348 54 5 6958 1 2.73 2.9253 11.450 54 5 6959 1 2.70 2.8379 11.653 54 5 6960 1 2.67 2.8310 11.308 54 5 6961 1 2.90 2.9437 12.014 54 5 6962 1 2.83 2.8530 12.133 54 5 6963 1 2.98 2.4819 11.917 54 5 6964 1 2.75 2.7683 11.483 54 5 6965 1 2.76 2.7139 11.708 54 5 6966 1 2.92 2.9649 11.625 54 5 6967 1 2.62 2.4897 11.335 54 5 6971 1 2.82 2.8239 10.843 54 5 6972 1 2.69 2.9086 10.883 54 5 6973 1 2.82 2.6728 10.833 54 5 6974 1 2.61 2.8901 11.035 54 5 6975 1 2.73 3.0832 10.311 54 5 6976 1 2.92 2.5080 11.152 54 5 6977 1 2.70 2.5226 9.919 54 5 6978 1 2.80 3.0829 9.674 54 5 6979 1 2.74 2.9980 10.578 54 5 6980 1 2.66 2.6898 10.308 54 5 6981 1 2.88 2.8551 9.792 54 5 6982 1 2.82 2.4516 10.740 54 5 6983 1 2.95 2.6523 11.210 54 5 7348 1 2.93 1.8734 10.846 ## Starting information for simulation # 6 54 6 6224 1 2.73 2.9188 8.944 54 6 6280 1 2.80 3.0215 8.759 54 6 6281 1 2.73 2.8363 8.947 54 6 6282 1 2.81 2.9459 9.000 54 6 6283 1 2.79 2.7605 9.097 54 6 6315 1 2.78 1.8213 8.870 54 6 6321 1 2.77 2.9456 8.614 54 6 6338 1 2.98 1.8974 8.412 54 6 6354 1 2.64 2.7378 8.798 54 6 6358 1 2.79 2.6958 8.928 54 6 6359 1 2.70 3.0547 9.030 54 6 6360 1 2.64 2.6496 8.908 54 6 6361 1 2.72 2.9243 9.289 54 6 6383 1 2.90 2.2454 8.462 54 6 6389 1 2.88 1.9911 8.971 54 6 6404 1 2.91 2.0134 8.984 54 6 6412 1 2.85 2.8422 9.038 54 6 6433 1 2.90 2.6368 8.589 54 6 6434 1 2.85 2.4021 9.127 54 6 6438 1 2.72 2.3786 8.705 54 6 6442 1 2.77 2.5183 8.778 54 6 6445 1 2.64 2.8077 9.174 54 6 6446 1 2.98 1.8069 8.775 54 6 6464 1 2.95 2.8578 8.809 54 6 6465 1 2.62 2.4883 8.762 54 6 6466 1 2.66 2.4728 9.041 54 6 6467 1 2.74 2.9230 9.082 54 6 6468 1 2.65 2.7126 8.974 54 6 6496 1 2.77 2.4239 8.805 54 6 6530 1 2.92 1.7770 9.372 54 6 6531 1 2.71 2.9466 9.060 54 6 6532 1 2.65 2.8616 8.550 54 6 6543 1 2.71 2.3336 8.615 54 6 6598 1 2.81 1.7525 8.977 54 6 6625 1 2.69 3.0481 8.846 54 6 6631 1 2.83 2.0654 8.509 54 6 6639 1 2.83 2.6341 8.492 54 6 6642 1 2.81 2.8602 9.004 54 6 7606 1 2.94 2.0476 7.850 54 6 8038 1 2.90 2.1263 9.347 54 6 8039 1 2.86 2.8309 9.287 54 6 8040 1 2.82 3.0126 8.902 54 6 8041 1 2.65 2.7522 8.696 54 6 8042 1 2.82 2.7241 8.909 54 6 8043 1 2.72 3.0958 9.915 54 6 8044 1 2.58 2.9898 8.978 54 6 8045 1 2.70 3.0008 8.947 54 6 8046 1 2.71 2.9114 9.491 54 6 8047 1 2.90 2.8857 9.168 54 6 8086 1 2.74 2.8201 8.676 54 6 8088 1 2.79 3.0081 8.934 54 6 8089 1 2.74 2.8916 8.880 54 6 8092 1 2.88 2.8451 8.864 54 6 8093 1 2.59 3.0052 8.997 54 6 8175 1 2.66 2.4625 9.183 54 6 8197 1 2.79 3.0725 9.906 54 6 8198 1 2.65 2.8866 9.291 54 6 8235 1 2.62 2.7892 8.923 54 6 8238 1 2.60 3.0267 9.042 54 6 8239 1 2.61 3.0396 9.075 ## Starting information for simulation # 7 54 7 3471 1 2.71 2.3966 12.594 54 7 3472 1 2.72 2.5769 12.888 54 7 3473 1 2.61 3.0432 13.104 54 7 3477 1 2.66 2.7176 11.595 54 7 3481 1 2.88 3.0092 11.323 54 7 3483 1 2.97 2.8039 12.463 54 7 3484 1 2.73 2.8079 12.279 54 7 3498 1 2.99 1.9622 12.461 54 7 3499 1 2.78 2.6296 13.188 54 7 3500 1 2.81 2.7221 13.302 54 7 3501 1 2.69 2.9729 13.561 54 7 3502 1 2.64 2.8966 13.437 54 7 3503 1 2.71 2.8005 13.415 54 7 3504 1 2.74 3.0185 12.989 54 7 3505 1 2.61 2.8307 12.546 54 7 3506 1 2.91 2.8497 12.913 54 7 3516 1 2.85 2.0703 13.145 54 7 3518 1 2.94 3.0234 13.132 54 7 3519 1 2.67 3.1268 13.051 54 7 3539 1 2.85 3.0473 12.800 54 7 3540 1 2.89 2.8423 12.170 54 7 3542 1 2.83 2.8182 11.734 54 7 3543 1 2.86 2.6625 12.424 54 7 3544 1 2.69 2.8768 12.200 54 7 3554 1 2.74 2.5659 11.657 54 7 3555 1 2.76 2.7943 12.306 54 7 3556 1 2.93 1.7644 12.612 54 7 3557 1 2.62 2.9269 12.821 54 7 3562 1 2.87 3.0470 13.011 54 7 3563 1 2.79 2.5998 13.549 54 7 3574 1 2.70 1.7828 12.994 54 7 3641 1 2.73 2.7451 12.607 54 7 3642 1 2.74 2.9092 12.383 54 7 3657 1 2.74 2.8111 12.752 54 7 3659 1 2.78 2.9894 11.541 54 7 3660 1 2.66 2.8244 11.727 54 7 3661 1 2.69 2.7398 11.255 54 7 3662 1 2.70 2.9731 11.039 54 7 3663 1 2.79 2.8992 11.291 54 7 3664 1 2.80 2.8893 11.931 54 7 3665 1 2.73 2.9518 12.503 54 7 3666 1 2.74 2.8229 11.542 54 7 3667 1 2.71 3.0996 11.578 54 7 3668 1 2.63 2.9611 11.799 54 7 3670 1 2.90 2.6665 11.785 54 7 3671 1 2.62 3.0038 12.222 54 7 3672 1 2.86 2.7444 11.720 54 7 3673 1 2.71 2.9770 11.607 54 7 3674 1 2.63 2.8073 12.093 54 7 3675 1 2.77 2.9432 12.086 54 7 3680 1 2.58 2.6348 12.549 54 7 3697 1 2.80 1.7690 12.252 54 7 3845 1 2.68 2.7162 12.072 54 7 3846 1 2.57 2.5960 12.177 54 7 3847 1 2.68 2.8228 11.127 54 7 3851 1 2.76 2.7731 11.165 54 7 3852 1 2.92 2.0945 12.387 54 7 3854 1 2.83 2.4653 12.218 54 7 3855 1 2.72 1.9916 11.682 54 7 3856 1 2.91 2.8667 12.567 54 7 3857 1 2.84 2.7854 12.005 54 7 3858 1 2.56 2.7528 11.816 54 7 3859 1 2.62 3.0944 12.604 54 7 3860 1 2.72 2.9139 12.075 54 7 3861 1 2.87 2.5948 11.932 54 7 3871 1 2.74 1.9435 12.433 54 7 3893 1 2.60 2.8493 12.279 54 7 3905 1 2.84 1.7775 12.763 54 7 4001 1 2.86 1.8790 12.615 54 7 4410 1 2.95 1.9663 12.178 ## Starting information for simulation # 8 ## Starting information for simulation # 9 ## Starting information for simulation # 10 ## Starting information for simulation # 11 54 11 5402 1 2.65 2.8257 11.067 ## Starting information for simulation # 12 54 12 199 1 2.78 2.4800 9.682 ## Starting information for simulation # 13 ## Starting information for simulation # 14 ## Starting information for simulation # 15 54 15 5099 1 2.89 1.7531 10.433 54 15 9293 1 2.81 2.2741 12.859 ## Starting information for simulation # 16 ## Starting information for simulation # 17 ## Starting information for simulation # 18 ## Starting information for simulation # 19 54 19 1165 1 2.91 1.7534 8.338 54 19 1176 1 2.91 2.6748 9.783 54 19 1178 1 2.78 2.5484 9.450 54 19 1179 1 2.70 2.4716 9.543 54 19 1540 1 2.75 2.9341 10.201 54 19 1563 1 2.64 2.6836 9.971 54 19 2482 1 2.66 2.4892 8.052 54 19 2487 1 2.67 2.8836 9.510 54 19 2873 1 2.85 2.5832 7.542 54 19 2879 1 2.87 1.9761 6.703 54 19 2887 1 2.87 2.4757 6.482 54 19 2888 1 2.74 2.3131 7.698 54 19 2890 1 2.72 3.0144 7.179 54 19 2891 1 2.58 2.9701 6.948 54 19 2893 1 2.97 2.9910 7.108 54 19 2894 1 2.84 2.7002 6.687 54 19 2895 1 2.68 2.8769 6.871 54 19 2896 1 2.75 3.1075 6.445 54 19 2897 1 2.58 2.7177 6.815 54 19 2915 1 2.99 2.8734 8.122 54 19 2916 1 2.99 2.7119 8.365 54 19 2917 1 2.92 3.0228 8.489 54 19 2920 1 2.98 2.0642 8.637 54 19 2936 1 2.92 1.9250 7.239 54 19 2945 1 2.65 2.9291 6.867 54 19 2949 1 2.66 2.8180 7.417 54 19 3329 1 2.92 1.7948 9.361 54 19 3516 1 2.68 2.9121 12.156 54 19 3517 1 2.67 2.8135 11.729 54 19 3518 1 2.93 2.7524 11.954 54 19 3719 1 2.71 2.6221 12.449 54 19 3721 1 2.72 2.7253 12.492 54 19 3723 1 2.67 2.7769 12.360 54 19 3725 1 2.61 2.9318 12.435 54 19 3727 1 2.68 2.6220 12.518 54 19 3728 1 2.64 2.6389 12.560 54 19 3731 1 2.87 2.8320 12.308 54 19 3732 1 2.79 2.7211 12.331 54 19 3742 1 2.70 2.7508 11.881 54 19 3745 1 2.77 2.7136 12.953 54 19 3760 1 2.88 2.2269 12.596 54 19 3769 1 2.84 1.8684 12.029 54 19 3874 1 2.81 1.9477 13.168 54 19 3930 1 2.93 2.1681 11.943 54 19 3933 1 2.94 2.9327 12.254 54 19 4486 1 2.94 1.9210 11.339 54 19 4512 1 2.96 1.7878 10.258 54 19 4538 1 2.95 2.9714 10.269 54 19 6565 1 2.97 2.0112 8.118 54 19 6567 1 2.76 2.9460 7.994 54 19 6588 1 2.66 2.5068 8.126 54 19 6591 1 2.78 2.7101 8.621 54 19 6592 1 2.92 2.3645 7.483 54 19 6644 1 2.74 2.9743 8.335 54 19 6647 1 2.59 2.7418 8.519 54 19 6648 1 2.73 2.8349 8.467 54 19 6655 1 2.71 2.8858 8.120 54 19 6694 1 2.78 2.7156 8.197 54 19 6695 1 2.56 2.8280 8.198 54 19 6700 1 2.66 3.0610 8.247 54 19 6701 1 2.72 2.9958 8.593 54 19 6702 1 2.73 2.6634 9.103 54 19 6703 1 2.76 2.8312 8.150 54 19 6712 1 2.77 3.1068 8.046 54 19 6719 1 2.88 2.8238 8.311 54 19 6720 1 2.81 2.7901 8.654 54 19 6743 1 2.58 2.8558 7.532 54 19 6813 1 2.80 3.0262 8.580 54 19 7093 1 2.98 2.6469 8.193 54 19 7095 1 2.66 2.8338 7.675 54 19 7096 1 2.73 2.9541 7.660 54 19 7101 1 2.94 3.0041 8.517 54 19 7102 1 2.80 2.9224 8.190 54 19 7103 1 2.75 2.7782 8.105 54 19 7104 1 2.99 2.7849 8.043 54 19 7106 1 2.65 2.5347 8.059 54 19 7112 1 2.82 1.8674 8.362 54 19 7139 1 2.60 2.8912 7.753 54 19 7140 1 2.87 2.3102 8.405 54 19 7168 1 2.88 2.3818 9.208 54 19 7288 1 2.84 2.1050 7.683 54 19 7291 1 2.93 1.9125 7.824 54 19 7366 1 2.70 2.9064 8.449 54 19 8216 1 2.96 1.7515 11.116 54 19 8222 1 2.89 2.9845 9.306 54 19 8651 1 2.80 2.1532 11.912 54 19 8664 1 2.81 2.7836 12.623 54 19 8665 1 2.72 2.8846 12.319 ## 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 54 24 2838 1 2.63 2.6569 11.574 54 24 3114 1 2.65 2.8426 11.249 54 24 3115 1 2.78 3.0043 11.548 54 24 3116 1 2.83 2.7010 11.548 54 24 3118 1 2.85 2.9864 11.368 54 24 3119 1 2.79 3.0291 11.861 54 24 9809 1 2.82 2.8904 11.588 ## Starting information for simulation # 25 ## Starting information for simulation # 26 ## Starting information for simulation # 27 54 27 3971 1 2.81 3.1026 10.054 54 27 3972 1 2.72 3.0945 10.637 54 27 3973 1 2.73 2.9644 10.631 54 27 3974 1 2.76 3.0145 10.339 54 27 3975 1 2.93 2.5899 10.123 54 27 3976 1 2.62 2.9697 9.654 54 27 3977 1 2.69 2.5549 9.319 54 27 3979 1 2.82 3.0745 9.447 54 27 3981 1 2.66 2.9263 10.633 54 27 3982 1 2.75 2.7243 9.853 54 27 3983 1 2.63 2.8486 10.110 54 27 3984 1 2.94 2.8748 9.671 54 27 3985 1 2.82 2.7992 9.664 54 27 3986 1 2.89 2.8266 9.747 54 27 3988 1 2.86 2.5802 10.385 54 27 4064 1 2.66 2.8828 10.990 54 27 4065 1 2.84 2.8171 10.838 54 27 4066 1 2.66 2.9683 10.252 54 27 4078 1 2.91 3.0582 10.636 54 27 4079 1 2.85 2.9413 11.290 54 27 4085 1 2.88 2.9251 10.773 54 27 4086 1 2.65 2.7834 10.427 54 27 4087 1 2.65 3.0120 10.689 54 27 4089 1 2.63 3.1188 11.138 54 27 4090 1 2.69 2.7874 11.199 54 27 4091 1 2.99 2.7943 11.936 54 27 4092 1 2.80 3.0586 11.817 54 27 4093 1 2.69 2.7460 12.551 54 27 4094 1 2.72 2.8859 12.698 54 27 4095 1 2.70 2.7169 12.220 ## Starting information for simulation # 28 ## Starting information for simulation # 29 ## Starting information for simulation # 30 54 30 4972 1 2.80 2.8748 11.279 54 30 7753 1 2.78 2.7610 11.182 54 30 7755 1 2.99 2.8515 10.669 54 30 7836 1 2.80 2.8991 12.377 ## Starting information for simulation # 31 ## Starting information for simulation # 32 54 32 5983 1 2.99 2.2164 11.210 54 32 6686 1 2.89 2.6996 12.599 54 32 6834 1 2.67 2.7543 11.159 54 32 6839 1 2.87 2.7386 12.643 54 32 7574 1 2.74 2.8357 11.385 ## Starting information for simulation # 33 54 33 564 1 2.70 2.9728 12.047 54 33 638 1 2.75 3.0216 12.129 54 33 1273 1 2.76 2.7976 12.683 54 33 2240 1 2.93 2.3499 11.743 54 33 2242 1 2.87 1.8845 12.451 54 33 2430 1 2.84 2.7769 12.600 54 33 2431 1 2.68 2.5529 12.330 54 33 2432 1 2.62 3.1174 12.300 54 33 2433 1 2.85 2.7733 11.905 54 33 2434 1 2.86 2.5894 11.994 54 33 2435 1 2.63 2.9824 12.141 54 33 2436 1 2.67 3.0277 12.073 54 33 2438 1 2.92 2.7433 12.327 54 33 2439 1 2.76 3.0570 12.284 54 33 2440 1 2.79 2.8658 12.139 54 33 2441 1 2.65 2.9851 12.615 54 33 2442 1 2.59 3.0366 12.968 54 33 2443 1 2.74 2.9570 12.849 54 33 2444 1 2.64 2.9981 12.270 54 33 2445 1 2.89 2.8680 12.373 54 33 2446 1 2.92 2.4884 11.922 54 33 2566 1 2.97 2.8748 12.501 54 33 2776 1 2.64 2.8147 12.645 54 33 4925 1 2.83 2.3491 12.176 54 33 4926 1 2.73 2.6770 12.588 54 33 4927 1 2.86 2.6032 12.875 54 33 5710 1 2.69 2.6897 12.043 54 33 5711 1 2.85 1.9176 12.412 54 33 5715 1 2.67 2.7526 12.151 54 33 5716 1 2.75 2.6687 12.151 54 33 5717 1 2.66 3.0608 12.037 54 33 5718 1 2.70 3.0066 12.237 54 33 5719 1 2.92 2.5611 11.970 54 33 5720 1 2.88 3.0061 12.718 54 33 5721 1 2.71 2.9612 12.151 54 33 5723 1 2.90 2.5614 12.271 54 33 7018 1 2.65 2.7169 7.790 54 33 7061 1 2.71 3.0695 8.944 54 33 7197 1 2.78 2.8868 9.346 54 33 7198 1 2.88 2.7680 8.574 54 33 7203 1 2.88 2.0045 8.550 54 33 7207 1 2.75 2.9165 9.175 54 33 7222 1 2.82 2.5715 8.825 54 33 7230 1 2.78 3.0727 8.827 54 33 7271 1 2.66 1.8525 8.599 54 33 7281 1 2.82 2.7556 9.139 54 33 7326 1 2.80 2.4578 9.102 54 33 7335 1 2.98 1.8382 9.038 54 33 7336 1 2.84 1.9128 8.513 54 33 7451 1 2.85 2.9901 9.025 54 33 7453 1 2.59 3.1023 9.328 54 33 7454 1 2.57 3.0924 9.129 54 33 7455 1 2.79 3.0497 9.060 54 33 7459 1 2.88 3.0096 8.711 54 33 7460 1 2.70 3.0139 8.741 54 33 7463 1 2.58 2.5464 8.778 54 33 7464 1 2.87 2.8452 8.886 54 33 7465 1 2.76 2.0921 8.559 54 33 7484 1 2.70 2.9985 9.580 54 33 7485 1 2.80 2.5958 8.968 54 33 7487 1 2.79 2.6032 8.769 54 33 7498 1 2.75 3.0312 8.482 54 33 7499 1 2.77 2.9313 9.046 54 33 7500 1 2.82 2.8229 8.770 54 33 7501 1 2.75 2.8237 9.269 54 33 7547 1 2.74 2.6494 9.630 54 33 7548 1 2.59 2.8925 9.813 54 33 7549 1 2.76 2.9379 8.704 54 33 7550 1 2.69 3.0583 9.211 54 33 7563 1 2.78 1.7827 9.173 54 33 7622 1 2.53 2.9356 9.209 54 33 7623 1 2.83 1.8383 8.392 54 33 7624 1 2.75 2.6629 8.891 54 33 7626 1 2.68 2.9547 9.296 54 33 7692 1 2.64 2.7863 7.857 54 33 7693 1 2.72 2.7857 8.794 54 33 7694 1 2.93 3.0115 8.826 54 33 7696 1 2.69 2.8457 8.611 54 33 7697 1 2.69 2.6395 9.004 54 33 7698 1 2.66 3.0149 8.836 54 33 7723 1 2.95 2.7773 9.124 54 33 7724 1 2.84 2.6308 8.771 54 33 7747 1 2.85 2.1941 8.760 54 33 7776 1 2.81 2.8368 9.221 ## Starting information for simulation # 34 ## Starting information for simulation # 35 54 35 175 1 2.76 2.6497 11.291 54 35 190 1 2.73 2.7380 10.782 54 35 191 1 2.68 2.6833 10.046 ## Starting information for simulation # 36