# Bonding information for index 28 -- 0MA_12@O3 0MA_13@H2O 0MA_13@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 28 3 4253 1 2.65 3.1052 11.940 28 3 4254 1 2.75 2.5922 11.026 28 3 5872 1 2.90 2.8017 10.730 28 3 6356 1 2.81 2.8710 11.430 28 3 6884 1 2.95 2.6086 9.794 28 3 7515 1 2.71 2.9049 10.933 28 3 7516 1 2.85 2.9855 11.020 28 3 7517 1 2.70 2.8123 10.946 28 3 7518 1 2.62 2.6082 10.672 28 3 7519 1 2.85 2.9207 10.415 28 3 7520 1 2.66 2.9799 10.431 28 3 7521 1 2.98 2.8966 10.692 28 3 7522 1 2.95 2.9802 10.269 28 3 8068 1 2.93 2.8306 11.194 28 3 9010 1 2.85 2.9013 11.377 28 3 9012 1 2.70 2.8331 11.299 ## Starting information for simulation # 4 28 4 60 1 2.67 2.9725 13.725 28 4 130 1 2.96 2.7889 12.497 28 4 131 1 3.00 2.7077 12.290 28 4 133 1 2.68 2.8643 12.633 28 4 135 1 2.79 2.5140 12.837 28 4 136 1 2.84 3.0493 12.106 28 4 137 1 2.71 2.9374 12.155 28 4 138 1 2.73 2.7953 12.122 28 4 139 1 2.80 3.0222 11.873 28 4 140 1 2.67 2.6039 12.257 28 4 141 1 2.78 3.0186 12.279 28 4 142 1 2.86 2.9443 12.389 28 4 344 1 3.00 2.4110 12.668 28 4 481 1 2.74 2.8088 12.103 28 4 549 1 2.74 2.7449 13.377 28 4 550 1 2.64 2.7124 13.087 28 4 551 1 2.75 2.2729 13.492 28 4 556 1 2.93 3.0858 13.050 28 4 560 1 2.81 2.8388 13.570 28 4 576 1 2.62 2.9692 12.750 28 4 578 1 2.78 2.9639 12.948 28 4 580 1 2.71 2.7338 13.299 ## Starting information for simulation # 5 28 5 6541 1 2.89 3.0687 11.211 28 5 6542 1 2.73 2.5905 11.605 28 5 6548 1 2.87 2.8252 10.681 28 5 6549 1 2.79 2.9333 10.763 28 5 6550 1 2.74 2.6920 12.079 28 5 6551 1 2.57 2.7607 11.354 28 5 6552 1 2.83 2.7058 11.567 28 5 6553 1 2.65 2.7983 11.670 28 5 6554 1 2.81 3.0096 12.139 28 5 6558 1 2.74 2.9379 10.950 28 5 6559 1 2.81 2.8938 10.729 28 5 7673 1 2.95 2.1578 9.214 28 5 7866 1 2.67 2.1282 11.070 28 5 7867 1 2.89 2.8583 11.768 28 5 7872 1 2.86 2.7039 11.747 28 5 7874 1 2.69 2.8612 11.759 28 5 8196 1 2.84 2.6995 10.874 28 5 8197 1 2.73 2.1183 11.277 28 5 8266 1 2.79 2.6464 11.007 28 5 8267 1 2.89 2.7786 10.125 ## Starting information for simulation # 6 28 6 6256 1 2.92 2.6713 9.263 28 6 6765 1 2.96 1.9747 8.782 28 6 7181 1 2.70 2.5356 8.437 28 6 7182 1 2.93 2.6581 8.460 ## Starting information for simulation # 7 28 7 670 1 2.73 2.7162 9.653 28 7 718 1 2.97 2.2616 9.156 28 7 719 1 2.87 3.0528 8.709 28 7 720 1 2.65 2.7153 8.606 28 7 721 1 2.59 2.9790 9.428 28 7 722 1 2.79 2.8354 9.520 28 7 739 1 2.82 3.0816 9.979 28 7 876 1 2.72 2.8561 8.380 28 7 2726 1 2.98 2.8703 10.036 28 7 2900 1 2.75 2.9835 10.509 28 7 2902 1 2.82 2.9737 9.981 28 7 2903 1 2.83 2.8943 10.409 28 7 3259 1 2.73 2.7324 11.431 28 7 3287 1 2.73 3.0588 11.553 28 7 3288 1 2.87 2.8892 11.691 28 7 3298 1 2.65 2.9378 12.140 28 7 3790 1 2.65 2.7764 12.476 28 7 3792 1 2.60 2.9612 13.406 28 7 3793 1 2.64 2.8056 13.062 28 7 3794 1 2.61 2.8846 12.789 28 7 3796 1 2.91 2.9233 12.705 28 7 3797 1 2.82 2.7674 13.151 28 7 3949 1 2.50 2.8770 13.069 28 7 3950 1 2.85 3.0049 13.284 28 7 3953 1 2.68 2.8435 12.359 28 7 3954 1 2.66 3.0642 12.470 28 7 3955 1 2.97 2.8923 12.227 28 7 3956 1 2.66 2.8907 12.603 28 7 3958 1 2.97 2.4074 12.103 28 7 3959 1 2.86 2.7516 11.934 28 7 4073 1 2.64 3.0799 12.796 28 7 4348 1 2.76 2.9297 12.594 28 7 5038 1 2.77 2.8758 12.117 28 7 7078 1 2.72 2.8966 11.434 28 7 9872 1 2.90 2.5102 11.461 28 7 9873 1 2.71 3.0478 11.204 28 7 9874 1 2.86 2.9761 11.136 28 7 9875 1 2.76 3.0181 11.901 28 7 9888 1 2.77 2.4874 11.786 ## 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 ## Starting information for simulation # 13 ## Starting information for simulation # 14 28 14 456 1 2.91 2.7181 9.796 ## Starting information for simulation # 15 28 15 5993 1 2.82 2.9228 12.772 28 15 5994 1 2.77 3.0263 12.582 28 15 6040 1 2.77 2.7976 12.644 28 15 6041 1 2.78 2.7047 12.778 28 15 6042 1 2.70 2.8303 12.652 28 15 6043 1 2.55 2.8978 12.752 28 15 6044 1 2.78 2.8873 12.500 28 15 6046 1 2.88 2.7685 12.798 28 15 6047 1 2.75 2.7068 12.962 28 15 6048 1 2.62 2.5796 12.309 28 15 6049 1 2.78 2.7742 12.619 28 15 6075 1 2.92 3.0699 12.775 28 15 6103 1 2.82 2.3299 12.442 28 15 6104 1 2.77 3.0059 12.646 28 15 6106 1 2.80 2.7860 12.839 28 15 6107 1 2.93 2.8852 12.677 28 15 6108 1 2.83 2.8938 11.914 28 15 6109 1 2.81 2.6736 12.190 28 15 6110 1 2.68 2.6621 12.618 28 15 6112 1 2.85 3.0187 12.671 28 15 6113 1 2.86 2.3391 12.240 28 15 6114 1 2.76 2.7769 12.217 28 15 6115 1 2.80 2.7491 12.269 28 15 6116 1 2.78 2.7811 11.645 28 15 6117 1 2.75 2.7954 11.921 28 15 6118 1 2.75 2.6963 12.288 28 15 6120 1 2.96 2.9364 11.727 28 15 6122 1 2.88 2.4933 10.953 28 15 6159 1 2.86 2.5083 11.787 28 15 6160 1 2.84 2.5749 11.561 28 15 6338 1 2.97 2.7045 11.334 28 15 6417 1 2.68 2.6381 12.166 28 15 6418 1 2.61 2.9527 12.213 28 15 6421 1 2.98 2.7026 12.569 28 15 6422 1 2.73 2.7389 12.502 28 15 6423 1 2.87 2.7413 12.317 28 15 6424 1 2.75 3.0052 12.353 28 15 6571 1 2.76 2.9676 10.972 28 15 6574 1 2.66 2.8696 12.269 28 15 6575 1 2.88 2.6150 11.632 28 15 6622 1 2.80 2.7482 12.047 28 15 6624 1 2.76 2.9829 12.466 28 15 6625 1 2.81 2.7278 12.310 28 15 6790 1 2.90 2.8104 12.810 28 15 6799 1 2.84 2.8957 11.709 28 15 6800 1 2.80 3.0122 11.519 28 15 6801 1 2.88 2.9192 12.007 28 15 6802 1 2.77 2.9933 12.656 28 15 6805 1 2.70 2.8950 12.013 28 15 6806 1 2.96 2.9678 12.200 28 15 6822 1 2.72 2.5214 12.894 28 15 6916 1 2.58 2.7135 12.260 28 15 6917 1 2.81 3.0458 11.301 28 15 7735 1 2.84 2.5054 13.298 28 15 8622 1 2.77 2.9920 11.755 28 15 8624 1 2.65 2.8671 12.162 28 15 8631 1 2.74 2.9982 11.492 28 15 8632 1 2.73 2.7931 11.772 28 15 8635 1 2.77 2.9294 12.276 28 15 8636 1 2.73 2.6328 12.151 28 15 8637 1 2.85 2.7974 11.937 28 15 8638 1 2.72 2.1945 11.847 28 15 8639 1 2.99 2.9115 12.235 28 15 8700 1 2.85 2.7323 11.909 28 15 8702 1 3.00 2.4476 11.206 28 15 8801 1 2.67 2.6730 11.967 28 15 8802 1 2.84 2.7914 11.114 28 15 8890 1 2.95 2.9175 10.210 28 15 8891 1 2.81 2.5444 9.975 28 15 9009 1 2.83 2.3788 11.486 28 15 9010 1 2.83 2.7821 12.344 28 15 9243 1 2.95 2.2783 10.994 28 15 9244 1 2.91 2.0660 10.828 28 15 9630 1 2.89 2.4217 12.029 28 15 9631 1 2.86 2.6460 11.478 28 15 9632 1 2.78 2.8057 11.669 28 15 9633 1 2.81 3.0311 11.357 28 15 9936 1 2.83 2.7819 11.796 ## Starting information for simulation # 16 ## Starting information for simulation # 17 ## Starting information for simulation # 18 ## Starting information for simulation # 19 28 19 17 1 2.88 2.6054 12.284 28 19 18 1 2.75 2.5276 12.142 28 19 19 1 2.70 2.7727 12.090 28 19 20 1 2.63 3.0349 11.648 28 19 73 1 2.89 2.9318 12.568 28 19 75 1 2.85 2.8648 12.086 28 19 148 1 2.92 2.6631 12.229 28 19 150 1 2.93 2.9346 12.417 28 19 159 1 2.96 1.9186 12.447 28 19 676 1 2.82 2.5681 11.069 28 19 1070 1 2.82 3.0274 9.471 28 19 1247 1 2.68 2.8593 11.686 28 19 1410 1 2.60 2.8686 9.228 28 19 1645 1 2.85 3.0259 10.907 28 19 1998 1 2.85 2.6438 10.076 28 19 2245 1 2.74 2.7553 12.768 28 19 2246 1 2.93 2.4904 12.921 28 19 2249 1 2.99 2.6083 13.298 28 19 2250 1 2.70 3.0604 13.565 28 19 2251 1 2.86 2.6288 13.093 28 19 2252 1 2.65 2.8493 12.998 28 19 2461 1 2.71 2.7254 10.725 28 19 2732 1 2.94 2.4198 9.270 28 19 2744 1 2.94 2.0385 9.725 28 19 2745 1 2.70 2.9771 10.437 28 19 3412 1 2.60 2.8780 13.155 28 19 3413 1 2.68 2.8389 13.509 28 19 3414 1 2.90 2.6698 13.116 28 19 3415 1 2.76 2.8161 13.536 28 19 3416 1 2.66 2.6917 13.721 28 19 3418 1 2.87 2.8575 13.249 28 19 3964 1 2.86 2.8109 12.818 28 19 3965 1 2.90 2.5602 12.855 28 19 3966 1 2.72 2.7657 12.757 28 19 3967 1 2.81 2.4754 12.995 28 19 3968 1 2.81 2.3437 12.470 28 19 3969 1 2.68 2.9052 12.798 28 19 3970 1 2.67 3.0491 12.777 28 19 3971 1 2.63 2.9888 12.643 28 19 3972 1 2.96 2.9203 12.842 28 19 3973 1 2.93 2.8046 13.098 28 19 3974 1 2.96 2.5377 13.110 28 19 3975 1 2.66 3.0344 12.666 28 19 3976 1 2.72 2.8100 13.095 28 19 3977 1 2.66 2.9508 13.185 28 19 3982 1 2.87 2.3477 12.999 28 19 4256 1 2.81 2.1340 12.436 28 19 4602 1 2.79 2.4996 13.303 28 19 4603 1 2.87 2.4680 13.496 28 19 5009 1 2.93 2.1144 12.445 28 19 5878 1 2.83 2.7684 12.698 28 19 6137 1 2.89 2.5990 9.281 28 19 7625 1 2.94 2.7103 9.550 28 19 7626 1 2.81 2.5514 9.183 28 19 7627 1 2.85 2.7252 9.701 28 19 7779 1 2.72 2.7390 6.776 28 19 7780 1 2.93 2.6704 7.298 28 19 7819 1 2.75 2.5918 8.802 28 19 7820 1 2.97 2.6068 10.081 28 19 7827 1 2.75 2.7564 11.032 28 19 7840 1 2.67 2.8528 10.209 28 19 7847 1 2.86 2.9326 8.801 28 19 8305 1 2.92 2.6122 12.496 28 19 8355 1 2.72 2.3446 13.201 28 19 8356 1 2.55 2.8907 12.961 28 19 8357 1 2.88 2.0516 12.862 28 19 8358 1 2.77 2.7334 12.527 28 19 8359 1 2.80 3.0165 12.981 28 19 8405 1 2.66 3.0611 12.870 28 19 8406 1 2.86 2.6419 12.091 28 19 8408 1 2.94 2.7306 12.409 28 19 8410 1 2.93 2.9969 12.644 28 19 8415 1 2.83 2.9403 11.949 28 19 8416 1 2.81 2.8530 11.784 28 19 8417 1 2.80 2.9176 12.482 28 19 8418 1 2.79 2.9829 12.533 28 19 8419 1 2.81 2.3231 12.782 28 19 8426 1 2.49 2.9826 12.762 28 19 8427 1 2.51 2.9608 12.784 28 19 8428 1 2.72 2.9200 12.531 28 19 8432 1 2.66 2.8133 12.688 28 19 8438 1 2.66 2.4131 11.903 ## Starting information for simulation # 20 ## Starting information for simulation # 21 ## Starting information for simulation # 22 ## Starting information for simulation # 23 28 23 24 1 3.00 2.3446 12.236 28 23 63 1 2.72 2.9537 12.569 28 23 64 1 2.71 2.8896 12.175 28 23 65 1 2.86 2.9882 12.920 28 23 66 1 2.81 2.7936 12.605 28 23 67 1 2.88 3.0321 12.033 28 23 68 1 2.74 2.4531 12.389 28 23 69 1 2.88 2.6068 12.402 28 23 70 1 2.83 2.9078 12.074 28 23 71 1 2.84 2.8841 12.335 28 23 75 1 2.97 1.7942 12.390 28 23 110 1 2.85 2.7561 12.581 28 23 111 1 2.81 2.6046 12.417 28 23 112 1 2.61 2.6723 11.710 28 23 115 1 2.78 2.6798 12.061 28 23 270 1 2.70 2.7875 10.966 28 23 274 1 2.85 2.7816 11.427 28 23 377 1 2.75 2.8444 11.389 28 23 378 1 2.99 2.7521 11.867 28 23 379 1 2.70 2.9949 11.446 28 23 380 1 3.00 2.7766 11.353 28 23 381 1 2.77 2.8262 11.272 28 23 382 1 2.69 2.8354 10.970 28 23 383 1 2.86 2.9874 11.206 28 23 384 1 2.74 2.6797 11.453 28 23 385 1 2.81 2.9079 11.646 28 23 3857 1 2.84 2.7890 11.248 28 23 4488 1 2.76 2.4878 9.876 28 23 4494 1 2.74 3.0260 10.739 28 23 4519 1 2.82 2.6886 9.593 28 23 4553 1 2.61 2.4673 9.763 28 23 4554 1 2.56 2.8480 10.375 28 23 4555 1 2.74 2.8833 10.272 28 23 4556 1 2.75 2.8476 10.494 28 23 4557 1 2.71 2.8327 10.358 28 23 4595 1 2.80 2.7840 10.478 28 23 4596 1 2.61 2.7481 10.932 28 23 4597 1 2.71 2.8373 10.147 28 23 4680 1 2.80 2.7658 10.973 ## 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 28 28 9755 1 2.99 2.6387 12.870 ## Starting information for simulation # 29 ## Starting information for simulation # 30 28 30 4162 1 2.89 2.0545 13.211 28 30 4179 1 2.64 3.1005 12.575 28 30 4180 1 2.60 2.5314 12.808 28 30 4181 1 2.66 2.7596 12.937 28 30 4210 1 2.65 2.6814 12.508 ## Starting information for simulation # 31 28 31 9413 1 2.89 2.0421 13.047 28 31 9859 1 2.64 2.9324 12.762 28 31 9860 1 2.67 2.9288 13.090 28 31 9861 1 2.77 3.0553 12.689 28 31 9878 1 2.95 2.5408 12.288 28 31 9898 1 3.00 1.8914 13.054 28 31 9899 1 2.94 2.5787 12.677 28 31 9902 1 2.69 2.9543 12.664 ## Starting information for simulation # 32 ## Starting information for simulation # 33 28 33 60 1 2.67 2.9725 13.725 28 33 130 1 2.96 2.7889 12.497 28 33 131 1 3.00 2.7077 12.290 28 33 133 1 2.68 2.8643 12.633 28 33 135 1 2.79 2.5140 12.837 28 33 136 1 2.84 3.0493 12.106 28 33 137 1 2.71 2.9374 12.155 28 33 138 1 2.73 2.7953 12.122 28 33 139 1 2.80 3.0222 11.873 28 33 140 1 2.67 2.6039 12.257 28 33 141 1 2.78 3.0186 12.279 28 33 142 1 2.86 2.9443 12.389 28 33 344 1 3.00 2.4110 12.668 28 33 481 1 2.74 2.8088 12.103 28 33 668 1 2.66 2.8970 13.169 28 33 670 1 2.74 3.0451 13.064 28 33 671 1 2.70 2.6787 13.029 28 33 673 1 2.86 2.3805 13.230 28 33 674 1 3.00 2.9717 13.419 28 33 675 1 2.89 2.6848 13.670 28 33 680 1 2.94 2.8033 12.935 28 33 681 1 2.87 2.9457 13.356 28 33 683 1 2.74 2.7653 12.615 28 33 684 1 2.73 3.0229 12.607 28 33 694 1 2.68 3.0587 13.018 28 33 695 1 2.74 2.8790 12.490 28 33 696 1 2.60 3.1031 12.897 28 33 697 1 2.91 3.0974 12.648 28 33 702 1 2.73 2.2839 12.059 28 33 704 1 2.58 2.9056 12.328 28 33 764 1 2.71 3.0253 12.897 28 33 765 1 2.67 2.9064 13.415 28 33 766 1 2.75 2.5618 13.208 28 33 767 1 2.65 2.9981 12.636 28 33 776 1 2.75 2.9523 13.169 28 33 840 1 2.89 2.7129 11.202 28 33 1139 1 2.81 2.5980 13.018 28 33 1201 1 2.74 2.2756 12.518 28 33 1297 1 2.78 2.7335 13.354 28 33 1298 1 2.76 2.9428 13.423 28 33 1300 1 2.66 2.8378 13.616 28 33 1301 1 2.81 2.7554 13.564 28 33 1302 1 2.82 2.7296 13.584 28 33 1303 1 2.57 2.8079 14.163 28 33 1304 1 2.66 3.0372 13.514 28 33 1305 1 2.78 2.7753 13.475 28 33 1322 1 2.96 2.8200 12.902 28 33 1323 1 2.85 2.7298 13.237 28 33 1324 1 2.89 2.9842 12.690 28 33 1325 1 2.84 2.5215 12.320 28 33 1326 1 2.71 2.7767 12.916 28 33 1634 1 2.69 2.7782 12.150 28 33 1645 1 2.77 2.9943 12.655 28 33 1699 1 2.71 2.5181 13.192 28 33 1701 1 2.91 2.3038 12.531 28 33 1703 1 2.71 2.8232 12.569 28 33 1704 1 2.70 2.8022 12.625 28 33 1705 1 2.82 2.8806 13.281 28 33 1706 1 2.87 2.6693 12.935 28 33 1707 1 2.78 2.8007 12.920 28 33 1737 1 2.93 2.6493 12.395 28 33 1738 1 2.82 2.4725 12.628 28 33 1746 1 2.83 2.6906 12.907 28 33 1747 1 2.69 2.8806 12.630 28 33 1755 1 2.74 2.6828 13.290 28 33 1757 1 2.91 2.9805 13.431 28 33 1759 1 2.87 2.7473 13.004 28 33 1892 1 2.83 2.2974 12.548 28 33 1893 1 2.75 2.6563 12.595 28 33 1894 1 2.89 2.8097 12.813 28 33 2017 1 2.78 2.5127 12.154 28 33 2022 1 2.77 2.7336 12.561 28 33 2023 1 2.99 2.8240 13.227 28 33 2024 1 2.81 2.8300 12.824 28 33 2119 1 2.99 2.3831 13.040 28 33 2311 1 2.74 2.8040 12.580 28 33 2317 1 2.86 2.4800 12.653 28 33 2318 1 2.86 2.7614 12.444 28 33 2363 1 2.56 2.7799 12.497 28 33 2365 1 2.84 2.8718 13.032 28 33 2385 1 2.73 2.8772 12.867 28 33 2598 1 2.84 2.6563 12.697 28 33 2915 1 2.62 3.1315 12.640 28 33 2916 1 2.75 2.9274 12.476 28 33 4461 1 2.67 2.9245 13.120 28 33 4466 1 2.77 2.8496 12.860 28 33 4506 1 2.88 2.8631 12.849 28 33 4515 1 2.98 2.9757 12.815 28 33 4585 1 2.90 2.7462 13.259 28 33 4591 1 2.65 3.1093 12.278 28 33 4764 1 2.73 2.9056 12.536 28 33 4765 1 2.99 2.8677 12.534 28 33 4768 1 2.65 2.6146 12.980 28 33 5019 1 2.77 2.6592 12.822 28 33 5445 1 2.90 2.9958 10.377 28 33 5901 1 2.87 2.5639 12.354 28 33 6249 1 2.73 2.3828 11.653 28 33 6280 1 2.86 2.8612 12.675 28 33 6646 1 2.82 2.5391 10.051 28 33 6647 1 2.75 2.6830 10.147 28 33 6648 1 2.68 2.2699 10.137 28 33 7889 1 2.93 2.8382 10.230 28 33 7899 1 2.91 2.9144 9.845 28 33 9158 1 2.95 1.8621 8.811 ## Starting information for simulation # 34 28 34 9097 1 2.94 2.7098 10.308 28 34 9101 1 2.93 2.4113 9.179 28 34 9105 1 2.82 2.8380 11.618 28 34 9414 1 2.85 2.4492 11.809 28 34 9415 1 2.98 2.1939 10.934 ## Starting information for simulation # 35 28 35 98 1 2.80 2.9287 13.781 28 35 103 1 2.73 2.9348 13.741 28 35 104 1 2.70 2.8198 13.644 ## Starting information for simulation # 36