# Bonding information for index 129 -- 0MA_13@O2 0MA_14@H2O 0MA_14@O2 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 129 1 1577 1 2.92 2.2398 8.964 129 1 3046 1 2.77 2.6915 8.092 129 1 3166 1 2.74 2.9971 7.722 129 1 3643 1 2.98 2.2068 8.619 129 1 3647 1 2.83 2.4620 8.559 129 1 3654 1 2.87 2.8706 8.743 129 1 3655 1 2.98 2.4895 8.856 129 1 3656 1 2.92 2.5188 8.646 129 1 3658 1 2.83 2.6288 8.967 129 1 3659 1 2.69 3.0911 8.727 129 1 3716 1 2.69 2.7394 9.015 129 1 3721 1 2.93 2.6433 9.054 129 1 3729 1 2.71 2.7830 8.891 129 1 3737 1 2.79 2.6731 9.038 129 1 3739 1 2.89 2.6242 9.066 129 1 3751 1 2.83 2.2105 8.965 129 1 3767 1 2.96 2.2990 9.054 129 1 3768 1 2.80 2.4026 8.871 129 1 3773 1 2.96 2.7597 8.771 129 1 3775 1 2.90 3.0141 8.803 129 1 3782 1 2.99 2.4101 8.707 129 1 3787 1 2.77 2.2244 8.807 129 1 3792 1 2.82 2.8124 8.877 129 1 3793 1 2.87 2.8389 8.898 129 1 3798 1 2.91 2.8190 8.574 129 1 3821 1 2.98 2.3377 8.574 129 1 3883 1 2.69 2.3553 8.797 129 1 3908 1 2.99 2.4071 8.684 129 1 3971 1 2.79 2.8225 8.731 129 1 4029 1 2.85 2.6315 8.489 129 1 4041 1 2.90 2.6464 8.825 129 1 4043 1 2.97 2.4546 8.950 129 1 4050 1 2.85 2.3650 8.878 129 1 4075 1 2.78 2.8415 8.673 129 1 4100 1 2.90 2.0900 8.732 129 1 4109 1 2.91 2.0255 8.924 129 1 4117 1 2.92 2.5302 8.780 129 1 4128 1 2.97 2.4869 8.600 129 1 4365 1 2.81 2.2812 8.516 129 1 6149 1 2.93 2.1732 7.938 129 1 6402 1 2.68 2.9055 7.486 129 1 6442 1 2.75 2.9219 8.202 129 1 7368 1 2.91 2.8139 7.248 129 1 7945 1 2.70 3.0896 7.130 ## Starting information for simulation # 2 ## Starting information for simulation # 3 129 3 8137 1 2.68 2.8167 11.614 ## Starting information for simulation # 4 129 4 1350 1 2.77 2.8883 11.470 129 4 1352 1 2.88 2.8882 11.706 129 4 1353 1 2.90 2.7964 11.788 129 4 1354 1 2.68 2.6186 11.761 129 4 1356 1 2.94 3.0228 11.651 129 4 1464 1 2.74 2.9300 12.148 129 4 1471 1 2.87 2.9981 12.337 129 4 1657 1 2.96 2.7199 11.852 ## Starting information for simulation # 5 129 5 41 1 2.96 2.8615 10.365 129 5 42 1 2.65 2.8579 10.275 129 5 43 1 2.86 2.8355 10.647 129 5 46 1 2.82 2.9083 10.507 129 5 47 1 2.73 2.8710 10.767 129 5 48 1 2.68 2.9354 9.979 129 5 49 1 2.67 2.6819 9.726 129 5 50 1 2.82 2.8014 10.985 129 5 51 1 2.76 2.6861 11.004 129 5 52 1 2.65 2.6673 10.228 129 5 53 1 2.68 2.9525 9.120 129 5 54 1 2.72 2.7551 10.543 129 5 55 1 2.59 2.7823 9.881 129 5 56 1 2.67 2.8255 10.865 129 5 57 1 2.77 2.8351 11.206 129 5 58 1 2.74 2.9889 10.816 129 5 60 1 2.77 2.8649 11.210 129 5 61 1 2.84 2.4164 11.464 129 5 62 1 2.63 3.0948 10.852 129 5 63 1 2.77 2.9437 11.370 129 5 64 1 2.89 2.9876 10.950 129 5 65 1 2.66 2.6233 11.499 129 5 66 1 2.76 2.8779 10.712 129 5 67 1 2.63 2.9792 9.966 129 5 180 1 2.66 3.0203 10.303 129 5 249 1 2.88 2.7616 10.503 129 5 327 1 2.82 3.0405 10.603 129 5 328 1 2.79 2.5835 10.624 129 5 407 1 2.66 3.0625 10.365 129 5 409 1 2.67 2.9567 10.489 129 5 412 1 2.70 2.8157 10.835 129 5 413 1 2.98 2.3177 11.119 129 5 414 1 2.73 3.0224 11.162 129 5 415 1 2.74 2.8436 10.565 129 5 416 1 2.83 2.9920 10.953 129 5 417 1 2.76 2.8201 11.454 129 5 418 1 2.65 2.8257 11.207 129 5 419 1 2.69 2.8601 10.748 129 5 420 1 2.63 2.6585 10.451 129 5 433 1 2.84 2.6726 11.816 129 5 434 1 2.85 2.7044 11.442 ## Starting information for simulation # 6 ## Starting information for simulation # 7 129 7 25 1 2.78 3.0137 10.851 129 7 27 1 2.65 2.8679 10.060 ## Starting information for simulation # 8 ## Starting information for simulation # 9 ## Starting information for simulation # 10 ## Starting information for simulation # 11 ## Starting information for simulation # 12 129 12 2122 1 2.74 2.1401 9.331 129 12 2211 1 2.79 1.8797 9.081 129 12 2212 1 2.66 2.9457 8.632 129 12 2652 1 2.77 2.5217 7.908 129 12 2653 1 2.75 2.6911 7.775 129 12 2654 1 2.94 2.8331 7.968 129 12 2655 1 2.71 3.0240 7.706 129 12 2656 1 2.75 2.8374 7.546 129 12 2657 1 2.86 2.6618 7.618 129 12 2658 1 2.73 2.8837 7.667 129 12 2659 1 2.67 2.4438 7.674 129 12 2661 1 2.88 2.7335 7.548 129 12 2662 1 2.72 2.9211 7.777 129 12 2663 1 2.92 2.9820 7.825 129 12 2664 1 2.96 2.5605 7.637 129 12 2665 1 2.78 2.9498 7.822 129 12 2666 1 2.85 3.0057 7.831 129 12 2667 1 2.63 2.9823 7.704 129 12 2668 1 2.74 2.9381 7.414 129 12 2669 1 2.61 2.7410 7.775 129 12 2670 1 2.77 3.0304 7.404 129 12 2671 1 2.65 2.4920 7.751 129 12 2672 1 2.66 2.9661 7.804 129 12 2673 1 2.71 2.8997 7.636 129 12 2674 1 2.70 2.8485 7.614 129 12 2675 1 2.83 2.4075 7.763 129 12 2676 1 2.66 2.8594 7.762 129 12 8439 1 2.93 1.8173 7.442 ## Starting information for simulation # 13 ## Starting information for simulation # 14 129 14 3901 1 2.76 2.6848 8.163 129 14 3919 1 2.95 2.3545 9.197 ## Starting information for simulation # 15 ## Starting information for simulation # 16 129 16 239 1 2.93 2.2338 8.351 129 16 283 1 2.83 2.2817 8.273 129 16 284 1 2.80 3.0701 8.394 129 16 285 1 2.68 2.6939 8.754 129 16 346 1 2.59 2.7242 8.182 129 16 347 1 2.64 2.8182 7.986 129 16 350 1 2.59 2.6532 8.266 129 16 356 1 2.79 2.8742 8.668 129 16 357 1 2.75 2.8699 8.259 129 16 477 1 2.80 2.7754 9.269 129 16 479 1 2.83 2.8772 9.267 129 16 614 1 2.85 2.5120 9.566 129 16 615 1 2.70 3.1204 9.185 129 16 616 1 2.94 2.8656 9.672 129 16 675 1 2.79 3.0777 8.715 129 16 676 1 2.94 2.4530 9.117 129 16 684 1 2.90 2.6137 8.822 129 16 722 1 2.98 3.0610 8.681 129 16 723 1 2.75 2.9639 8.473 129 16 724 1 2.76 2.7839 9.050 129 16 725 1 2.65 2.7624 8.484 129 16 728 1 2.95 2.7687 8.439 129 16 819 1 2.75 3.0055 7.994 129 16 820 1 2.66 3.0407 8.567 129 16 821 1 2.58 2.8662 9.277 129 16 824 1 2.72 2.9596 8.273 129 16 911 1 2.90 2.8282 9.011 129 16 912 1 2.70 3.0493 9.260 129 16 913 1 3.00 2.2933 9.124 129 16 968 1 2.82 2.8509 8.015 129 16 969 1 2.76 2.6792 8.414 129 16 977 1 2.87 2.7707 9.504 129 16 978 1 2.99 2.7775 9.532 129 16 1008 1 2.61 2.9089 8.336 129 16 1009 1 2.67 2.9313 8.857 129 16 1010 1 2.69 2.6902 8.722 129 16 1011 1 2.94 3.0755 8.070 129 16 1042 1 2.68 2.9290 8.620 129 16 1043 1 2.83 2.8202 7.980 129 16 1047 1 2.67 2.7752 8.301 129 16 1086 1 2.78 2.8510 8.615 129 16 1087 1 2.77 2.9586 9.011 129 16 1088 1 2.97 2.4928 8.324 129 16 1089 1 2.61 2.9837 8.771 129 16 1099 1 2.81 2.5370 8.585 129 16 1100 1 2.99 2.7639 8.962 129 16 1102 1 2.73 2.8716 8.268 129 16 1103 1 2.77 2.7384 8.444 129 16 1104 1 2.66 2.6219 8.715 129 16 1105 1 2.98 3.0084 9.316 129 16 1106 1 2.79 2.5576 9.588 129 16 1107 1 2.68 2.3245 9.982 129 16 1108 1 2.66 3.0028 9.631 129 16 1109 1 2.68 2.6326 9.382 129 16 1111 1 2.60 3.0094 9.567 129 16 1143 1 2.80 2.9446 8.540 129 16 1144 1 2.82 2.9020 8.528 129 16 1145 1 2.66 2.7113 9.085 129 16 1146 1 2.76 2.9921 8.565 129 16 1147 1 2.86 2.8179 8.459 129 16 1148 1 2.80 3.1011 8.775 129 16 1150 1 2.88 2.4426 9.026 129 16 1152 1 2.70 2.9247 8.815 129 16 1154 1 2.97 2.8665 8.602 129 16 1155 1 2.83 2.8698 8.474 129 16 1156 1 2.96 2.2898 8.465 129 16 1157 1 2.86 2.9056 8.324 129 16 1158 1 2.68 2.5092 8.219 129 16 1159 1 2.81 3.0188 7.521 129 16 1160 1 2.70 2.7390 7.650 129 16 1163 1 2.74 2.5232 7.674 ## Starting information for simulation # 17 ## Starting information for simulation # 18 129 18 32 1 2.58 2.9957 8.236 129 18 33 1 2.83 2.5946 7.749 129 18 34 1 2.72 3.0947 8.618 129 18 35 1 2.75 2.5493 7.914 129 18 36 1 2.83 2.9880 7.832 129 18 37 1 2.89 2.9872 8.366 129 18 48 1 2.88 3.0626 8.961 129 18 173 1 2.94 1.8055 9.175 129 18 226 1 2.71 2.6343 9.373 129 18 227 1 2.76 2.6391 9.330 129 18 230 1 2.81 2.8111 8.248 129 18 231 1 2.72 2.8843 8.848 129 18 232 1 2.99 2.8558 9.972 129 18 282 1 2.92 2.8097 7.601 129 18 283 1 2.68 2.7468 7.517 129 18 324 1 2.69 2.9390 8.745 129 18 327 1 2.65 2.9378 8.384 129 18 328 1 2.96 2.5587 8.787 129 18 420 1 2.74 2.4861 8.996 129 18 421 1 2.96 2.8561 8.255 129 18 422 1 2.78 2.7544 8.883 129 18 423 1 2.72 2.7754 9.076 129 18 424 1 2.67 3.0864 8.617 129 18 429 1 2.98 2.8138 8.976 129 18 493 1 2.69 3.0773 8.552 129 18 494 1 2.84 3.0714 9.349 129 18 495 1 2.62 3.0359 9.215 129 18 497 1 2.93 2.7727 9.380 129 18 570 1 3.00 1.7514 7.550 129 18 576 1 2.77 2.8468 9.009 129 18 578 1 2.83 2.8877 8.952 129 18 579 1 2.86 2.9606 8.091 129 18 580 1 2.95 2.9365 8.845 129 18 581 1 2.77 3.0425 9.083 129 18 582 1 2.82 2.5169 9.273 129 18 583 1 2.80 2.7049 9.489 129 18 584 1 2.84 2.8237 9.270 129 18 585 1 2.62 2.8323 8.717 129 18 586 1 2.73 2.9928 9.873 129 18 587 1 2.69 3.0953 9.645 129 18 595 1 2.96 2.7847 8.987 129 18 596 1 2.89 3.0992 9.506 129 18 597 1 2.79 2.6157 9.123 129 18 598 1 2.87 2.8800 8.179 129 18 599 1 2.53 2.8553 8.459 129 18 602 1 2.61 2.4818 8.804 129 18 603 1 2.59 2.9945 9.251 ## Starting information for simulation # 19 ## Starting information for simulation # 20 129 20 15 1 2.90 2.8017 9.360 129 20 261 1 2.87 2.7473 9.675 129 20 262 1 2.62 2.8044 9.041 129 20 263 1 2.69 2.8919 9.643 129 20 264 1 2.62 2.6118 9.491 129 20 265 1 2.93 2.6925 9.172 129 20 266 1 2.64 2.8390 8.890 129 20 315 1 2.86 2.8064 8.917 129 20 499 1 2.91 3.0043 7.952 129 20 937 1 2.82 2.9551 8.969 129 20 953 1 2.80 2.8682 8.887 129 20 954 1 2.75 2.5837 8.727 129 20 955 1 2.62 2.7901 8.627 129 20 956 1 2.97 2.9138 8.987 129 20 958 1 2.87 2.5840 8.977 129 20 959 1 2.87 2.9340 8.554 129 20 960 1 2.63 2.5936 8.632 129 20 1010 1 2.67 2.7976 8.591 129 20 1058 1 2.94 3.0844 9.061 129 20 1059 1 2.73 2.9139 9.193 129 20 1060 1 2.64 2.8002 9.673 129 20 1103 1 2.66 2.9340 8.860 129 20 1104 1 2.89 2.3730 8.496 129 20 1173 1 2.96 2.9615 6.968 129 20 4637 1 2.59 2.7341 9.632 129 20 6510 1 2.66 2.6586 9.969 129 20 6926 1 2.97 2.5290 9.775 129 20 6931 1 2.99 2.6188 9.580 129 20 6932 1 2.87 2.9711 9.507 129 20 7027 1 2.69 2.4856 8.832 129 20 9486 1 2.94 2.5008 9.339 ## Starting information for simulation # 21 129 21 67 1 2.78 2.7183 8.612 129 21 70 1 2.84 3.0255 8.494 129 21 71 1 2.88 2.9352 8.573 129 21 73 1 2.73 2.6930 8.342 129 21 85 1 2.66 2.7973 8.522 129 21 86 1 2.66 3.0349 7.979 129 21 87 1 2.51 2.9118 8.698 129 21 88 1 2.75 2.8172 8.213 129 21 91 1 2.85 2.4593 8.727 129 21 93 1 2.84 3.0767 8.567 129 21 94 1 2.71 2.7586 8.693 129 21 152 1 2.77 2.8014 8.320 129 21 163 1 2.97 2.5761 8.527 129 21 164 1 2.96 2.5973 7.971 129 21 169 1 2.92 2.8025 8.026 129 21 170 1 2.72 2.7989 8.492 129 21 171 1 2.67 2.8175 8.655 129 21 172 1 2.85 1.9757 8.340 129 21 175 1 2.90 2.2817 8.481 129 21 176 1 2.83 2.3828 7.874 129 21 177 1 2.87 3.0099 8.875 129 21 178 1 2.78 2.8602 8.245 129 21 179 1 2.70 2.5864 8.014 129 21 197 1 2.71 3.0555 8.838 129 21 198 1 2.61 2.8849 8.817 129 21 199 1 2.54 2.9665 8.330 129 21 200 1 2.82 3.0448 8.679 129 21 201 1 2.60 3.0186 9.028 129 21 202 1 2.80 2.8529 8.652 129 21 203 1 2.85 2.8997 9.094 129 21 204 1 2.77 2.3283 8.599 129 21 205 1 2.73 2.9794 8.525 129 21 206 1 2.78 2.6892 8.499 129 21 207 1 2.84 2.6944 8.632 129 21 209 1 2.71 2.9341 8.444 129 21 211 1 2.66 2.9355 8.528 129 21 212 1 2.70 2.9118 8.371 129 21 255 1 2.84 2.7014 8.310 129 21 256 1 2.86 2.2367 8.790 129 21 257 1 2.60 2.8002 9.052 129 21 258 1 2.87 2.5065 8.601 129 21 273 1 2.81 2.6809 8.398 129 21 279 1 2.87 2.8770 8.264 129 21 280 1 2.72 2.9408 8.099 129 21 281 1 2.85 2.4694 8.700 129 21 282 1 2.62 2.9797 8.500 129 21 283 1 2.72 2.9175 8.747 129 21 284 1 2.58 2.7860 8.436 129 21 285 1 2.63 2.8152 8.676 129 21 291 1 2.79 2.8912 8.769 129 21 293 1 2.87 2.8510 8.780 129 21 294 1 2.95 3.0765 8.356 129 21 296 1 2.92 2.9188 8.384 129 21 297 1 2.71 2.8730 8.985 129 21 298 1 2.88 2.8415 8.809 129 21 302 1 2.76 2.6468 8.552 129 21 303 1 2.72 2.9795 7.881 129 21 304 1 2.79 2.8663 8.051 129 21 305 1 2.72 2.9511 8.036 129 21 306 1 2.86 3.0774 8.126 129 21 307 1 2.70 2.7861 7.915 129 21 308 1 2.90 2.9406 8.436 129 21 309 1 2.67 3.0309 8.115 129 21 310 1 2.78 2.8815 8.444 129 21 311 1 2.73 2.7913 7.970 129 21 312 1 2.60 2.9564 8.436 129 21 313 1 2.82 2.8899 8.367 129 21 314 1 2.66 2.6146 7.841 129 21 320 1 2.90 2.9040 8.405 129 21 321 1 2.53 2.7370 8.560 129 21 322 1 2.76 2.7072 8.106 129 21 338 1 2.75 2.7142 8.293 129 21 340 1 2.91 2.9408 8.802 129 21 341 1 2.94 2.7127 8.362 129 21 342 1 2.72 2.9467 8.583 129 21 343 1 2.81 3.0823 8.234 129 21 344 1 2.77 2.9605 7.859 129 21 345 1 2.75 3.0921 8.044 129 21 352 1 2.74 2.7883 7.446 129 21 430 1 2.76 3.0581 8.981 ## Starting information for simulation # 22 ## Starting information for simulation # 23 ## Starting information for simulation # 24 ## Starting information for simulation # 25 ## Starting information for simulation # 26 129 26 208 1 2.88 2.8014 8.785 129 26 233 1 2.92 3.0910 9.321 129 26 236 1 2.89 2.7995 9.108 129 26 237 1 2.74 2.9190 9.362 129 26 238 1 2.80 2.9390 9.262 129 26 239 1 2.73 2.8383 8.251 129 26 351 1 2.71 3.0153 8.487 129 26 356 1 2.97 1.9911 8.522 129 26 377 1 2.93 2.7861 9.223 129 26 472 1 2.80 2.3992 10.286 129 26 497 1 2.82 2.9639 9.775 129 26 503 1 2.71 2.7973 9.883 129 26 504 1 2.68 2.6421 10.011 129 26 505 1 2.62 2.8868 9.140 129 26 508 1 2.91 3.0120 9.506 129 26 509 1 2.85 2.9526 10.398 129 26 523 1 2.78 2.5093 8.891 129 26 524 1 2.82 2.7338 9.067 129 26 525 1 2.54 2.8865 8.378 129 26 566 1 2.70 2.7296 9.090 129 26 598 1 2.80 2.3541 9.487 129 26 642 1 2.63 3.1114 8.364 129 26 643 1 2.69 2.9467 8.633 129 26 644 1 2.90 2.4278 9.270 129 26 645 1 2.83 3.0488 8.898 129 26 649 1 2.77 3.0192 8.862 129 26 650 1 2.92 2.7373 8.687 129 26 651 1 2.72 2.7848 8.719 129 26 652 1 2.91 2.6387 8.985 129 26 715 1 2.68 2.5558 8.824 129 26 716 1 2.74 2.3900 9.229 129 26 763 1 2.86 2.7729 7.692 129 26 765 1 2.61 2.4975 8.359 129 26 766 1 2.91 2.8539 8.759 129 26 767 1 2.75 2.8064 8.703 129 26 769 1 2.84 2.6171 8.796 129 26 776 1 2.77 2.9699 8.704 129 26 792 1 2.77 2.9379 9.342 129 26 793 1 2.93 2.8808 9.118 ## Starting information for simulation # 27 129 27 3202 1 2.98 1.9891 11.270 129 27 5005 1 2.97 2.8187 9.446 129 27 6243 1 2.77 2.9328 11.806 129 27 6244 1 2.81 3.0008 11.187 129 27 6245 1 2.57 2.8928 10.623 129 27 8706 1 2.72 2.7543 13.368 129 27 8707 1 2.85 2.5422 13.086 ## Starting information for simulation # 28 ## Starting information for simulation # 29 ## Starting information for simulation # 30 ## Starting information for simulation # 31 ## Starting information for simulation # 32 129 32 13 1 2.95 3.0529 10.239 ## Starting information for simulation # 33 ## Starting information for simulation # 34 129 34 4931 1 2.76 2.5075 12.327 ## Starting information for simulation # 35 ## Starting information for simulation # 36 129 36 5370 1 2.73 2.9063 8.048 129 36 5397 1 2.82 2.6461 8.090 129 36 5399 1 2.91 2.7602 8.302 129 36 5401 1 2.61 2.7829 8.164 129 36 5402 1 2.72 2.7182 8.343 129 36 5403 1 2.85 2.5865 8.269 129 36 5404 1 2.86 2.8249 8.210 129 36 5405 1 2.91 2.7686 8.067 129 36 5406 1 2.75 2.7208 7.951 129 36 5407 1 2.73 2.8248 7.792 129 36 5409 1 2.62 2.8529 8.090 129 36 5410 1 2.90 2.0252 8.118 129 36 5415 1 2.75 2.7672 9.332 129 36 5416 1 2.73 2.7328 9.030 129 36 5417 1 2.67 2.8703 10.018 129 36 5418 1 2.68 3.0214 9.982 129 36 5426 1 2.76 2.6948 10.042 129 36 5427 1 2.67 2.6862 9.514 129 36 5428 1 2.59 2.6510 9.087 129 36 5429 1 2.72 2.7950 8.623 129 36 5430 1 2.81 2.5651 8.337 129 36 5431 1 2.73 2.7847 8.127 129 36 5432 1 2.85 2.5402 9.722 129 36 5434 1 2.66 2.9400 9.192 129 36 5435 1 2.63 2.7743 9.264 129 36 5436 1 2.78 2.3702 9.544 129 36 5492 1 2.82 2.8290 8.038 129 36 5493 1 2.85 1.9858 8.266 129 36 5494 1 2.75 2.5815 8.134 129 36 5548 1 2.90 2.6529 9.220 129 36 5637 1 2.89 2.9195 10.199 129 36 5656 1 2.85 2.9466 8.868 129 36 5663 1 2.75 2.6113 10.428 129 36 5664 1 2.81 2.9545 10.641 129 36 5665 1 2.74 3.0517 10.152 129 36 5666 1 2.66 2.7776 11.072 129 36 5962 1 2.73 2.8047 9.199 129 36 6235 1 2.63 2.9881 10.402 129 36 6236 1 2.93 2.4910 9.883