# Bonding information for index 56 -- 0MA_12@O4 0MA_14@H2O 0MA_14@O2 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 ## Starting information for simulation # 2 56 2 5554 1 2.97 2.4923 9.003 ## Starting information for simulation # 3 ## Starting information for simulation # 4 ## Starting information for simulation # 5 56 5 3874 1 2.82 2.4899 9.883 56 5 3880 1 2.78 3.0425 10.054 56 5 3881 1 2.74 2.4917 10.088 56 5 3883 1 2.91 2.7478 9.936 56 5 3884 1 2.94 2.6524 9.636 ## Starting information for simulation # 6 56 6 3233 1 2.75 2.8092 10.318 56 6 3234 1 2.95 2.8855 11.098 56 6 3236 1 2.72 2.6876 11.135 56 6 3237 1 2.84 2.8610 10.666 56 6 3238 1 2.85 3.0085 10.835 56 6 3239 1 2.85 2.5628 11.035 56 6 3240 1 2.81 2.8028 10.885 56 6 3241 1 2.76 2.2197 10.801 56 6 3242 1 2.79 2.6320 10.776 56 6 3299 1 2.80 2.6601 11.199 56 6 3300 1 2.94 2.5263 11.208 56 6 3304 1 2.95 2.1758 10.412 56 6 3763 1 2.92 2.3253 10.299 56 6 3764 1 2.98 2.4274 9.866 56 6 3765 1 2.62 2.6937 10.777 56 6 3766 1 2.79 2.9107 9.679 56 6 3767 1 2.98 2.8684 9.322 56 6 3768 1 2.71 2.5781 10.448 56 6 3769 1 2.65 2.5033 10.056 56 6 3770 1 2.87 2.6020 10.726 56 6 3771 1 2.87 2.7369 10.172 56 6 3772 1 2.86 2.7474 9.964 56 6 3773 1 2.75 2.9330 9.947 56 6 3774 1 2.75 2.4079 10.310 56 6 3776 1 2.85 2.5825 10.345 56 6 9057 1 2.85 2.9505 9.706 ## Starting information for simulation # 7 56 7 2897 1 2.59 2.6728 9.841 56 7 2899 1 2.67 2.8782 10.507 56 7 4942 1 2.77 2.9341 11.594 56 7 4943 1 2.83 2.8314 11.914 56 7 4944 1 2.94 2.5731 12.150 56 7 4945 1 2.75 2.8210 12.031 56 7 5238 1 2.85 2.7318 13.100 56 7 5239 1 2.70 2.6613 13.542 56 7 5241 1 2.77 2.7695 13.742 56 7 5243 1 2.93 2.6120 13.342 56 7 5246 1 2.56 2.7252 13.682 56 7 6465 1 2.92 2.2065 13.749 56 7 6466 1 2.80 2.2258 13.579 ## Starting information for simulation # 8 ## Starting information for simulation # 9 ## Starting information for simulation # 10 56 10 7886 1 2.89 2.8095 8.323 56 10 7887 1 2.61 2.8820 8.852 56 10 7889 1 2.83 2.6712 8.520 56 10 7890 1 2.62 2.9166 9.114 56 10 7891 1 2.74 2.6959 8.008 56 10 7892 1 2.88 2.9503 8.547 56 10 7893 1 2.87 3.0326 8.273 56 10 7894 1 2.87 2.4236 8.495 56 10 7895 1 2.82 3.0057 9.154 56 10 7897 1 2.94 2.5929 9.318 56 10 7899 1 2.85 2.9572 8.697 56 10 7900 1 2.99 2.7257 9.115 ## Starting information for simulation # 11 56 11 421 1 2.91 2.8325 12.174 56 11 422 1 2.60 2.7165 12.053 56 11 423 1 2.92 2.6209 11.971 56 11 1067 1 2.69 2.9002 12.793 ## Starting information for simulation # 12 ## Starting information for simulation # 13 ## Starting information for simulation # 14 ## Starting information for simulation # 15 ## Starting information for simulation # 16 ## Starting information for simulation # 17 ## Starting information for simulation # 18 ## Starting information for simulation # 19 56 19 925 1 2.71 2.8198 10.297 56 19 926 1 2.81 2.6929 9.647 56 19 928 1 2.71 3.0095 10.385 ## Starting information for simulation # 20 ## Starting information for simulation # 21 ## Starting information for simulation # 22 ## Starting information for simulation # 23 56 23 5319 1 2.82 2.8581 9.260 ## Starting information for simulation # 24 56 24 939 1 2.81 2.0396 11.313 56 24 940 1 2.89 2.9226 11.634 56 24 1027 1 2.60 2.8816 10.700 56 24 1029 1 2.87 2.7623 12.092 56 24 1043 1 2.75 2.6781 11.466 56 24 1070 1 2.88 2.9447 12.052 56 24 1071 1 2.85 2.8066 12.533 56 24 1893 1 2.89 2.7374 11.939 56 24 1894 1 2.90 2.9019 11.416 56 24 3858 1 2.83 2.3840 11.889 56 24 3859 1 2.87 2.8916 11.597 56 24 3860 1 2.82 2.7301 12.559 56 24 3861 1 2.72 2.7832 11.966 56 24 3869 1 2.86 2.4009 11.527 56 24 3871 1 2.92 2.9058 11.580 56 24 4217 1 2.75 2.6416 11.468 56 24 4218 1 2.85 2.8070 11.484 56 24 4219 1 2.92 2.6840 11.665 56 24 4221 1 2.93 2.9239 10.998 56 24 4222 1 2.88 2.6066 11.303 56 24 4223 1 2.78 2.9341 11.261 56 24 4224 1 2.89 2.4441 11.577 56 24 4225 1 2.75 1.8399 11.646 56 24 4232 1 2.98 2.5690 11.424 56 24 4233 1 2.86 2.6931 11.314 56 24 4234 1 2.64 2.8007 11.238 56 24 4235 1 2.92 2.8551 11.434 56 24 4248 1 2.92 2.7522 11.083 56 24 4249 1 2.98 2.5342 11.491 56 24 4251 1 2.72 2.5607 11.630 56 24 4252 1 2.97 2.3176 11.653 56 24 4253 1 2.79 2.8266 11.765 56 24 4256 1 2.70 2.9138 10.847 56 24 4259 1 2.67 3.0546 11.114 56 24 4260 1 2.78 2.9276 11.181 56 24 4261 1 2.88 2.6855 11.370 56 24 4262 1 2.77 2.9216 11.233 56 24 4263 1 2.74 2.6120 10.891 56 24 4264 1 2.88 2.9616 10.888 56 24 4265 1 2.72 2.7754 11.117 56 24 4266 1 2.92 3.0029 11.056 56 24 4267 1 2.64 2.6458 10.765 56 24 4268 1 2.99 2.5579 11.509 56 24 4269 1 2.78 2.7926 11.655 56 24 4270 1 2.72 2.8011 11.515 56 24 4272 1 2.66 2.7249 10.772 56 24 4273 1 2.72 2.8864 11.049 56 24 4275 1 2.67 2.9086 10.865 56 24 4276 1 2.97 2.9444 11.326 56 24 4277 1 2.82 2.9443 11.821 ## Starting information for simulation # 25 56 25 109 1 2.95 2.6217 12.076 56 25 110 1 2.99 2.6843 11.841 56 25 111 1 2.90 2.4859 12.104 56 25 113 1 2.84 2.3528 11.925 56 25 114 1 2.82 2.6086 11.743 ## Starting information for simulation # 26 ## Starting information for simulation # 27 ## Starting information for simulation # 28 56 28 56 1 2.82 2.1893 11.894 56 28 57 1 2.67 2.7737 11.984 56 28 58 1 2.72 2.2296 11.656 56 28 59 1 2.61 2.7104 11.915 56 28 60 1 2.90 2.8290 11.568 56 28 61 1 2.77 2.9518 12.023 56 28 62 1 2.56 2.6927 11.536 56 28 63 1 2.64 2.9123 12.267 56 28 66 1 2.86 2.5022 11.469 56 28 67 1 2.84 2.9396 11.514 56 28 68 1 2.71 3.0318 11.328 56 28 69 1 2.98 2.4632 11.772 56 28 70 1 2.99 2.8007 12.158 56 28 71 1 2.63 2.9117 11.252 56 28 72 1 2.77 3.0964 12.146 56 28 73 1 2.72 3.0441 11.808 56 28 74 1 2.72 2.6392 11.950 56 28 75 1 2.86 2.8671 11.985 56 28 78 1 2.72 2.4955 12.029 56 28 79 1 2.53 2.6554 11.772 56 28 82 1 2.85 2.5380 11.841 56 28 85 1 2.90 2.7829 12.182 56 28 86 1 2.81 2.4721 12.247 56 28 87 1 2.59 2.9499 11.670 56 28 88 1 2.85 2.8550 12.205 56 28 90 1 2.93 2.8193 12.127 56 28 566 1 2.93 2.7144 11.061 56 28 567 1 2.75 3.0505 11.933 56 28 568 1 2.68 2.8562 11.583 56 28 569 1 2.64 2.5090 11.732 56 28 570 1 2.93 2.9882 11.620 56 28 572 1 2.98 2.6855 11.796 ## Starting information for simulation # 29 ## Starting information for simulation # 30 ## Starting information for simulation # 31 56 31 4311 1 2.66 2.7228 11.288 56 31 4312 1 2.61 2.9908 11.644 56 31 4313 1 2.86 2.7561 11.000 56 31 4315 1 2.81 2.8039 11.464 56 31 4316 1 2.72 3.0461 12.011 56 31 4317 1 2.99 2.9679 11.721 56 31 4318 1 2.74 2.8762 11.817 56 31 4319 1 2.90 2.8526 11.382 56 31 4324 1 2.94 2.7787 11.652 56 31 4325 1 3.00 2.6351 11.661 56 31 5651 1 2.90 2.6422 12.579 56 31 5653 1 2.88 2.8224 12.380 56 31 5654 1 2.76 2.8557 12.815 56 31 5656 1 2.82 2.7098 12.830 56 31 5658 1 2.75 2.8588 13.177 56 31 5659 1 2.74 2.3562 13.275 56 31 5660 1 2.75 2.4269 13.167 56 31 5661 1 2.75 2.6708 12.911 56 31 5662 1 2.95 2.6291 12.724 56 31 5663 1 2.87 2.6648 12.135 56 31 5664 1 2.78 2.9616 12.786 56 31 5666 1 2.67 2.4298 12.567 56 31 5667 1 2.74 3.0191 12.485 56 31 5668 1 2.69 3.0703 12.325 56 31 5669 1 2.60 2.8606 12.267 56 31 5671 1 2.59 2.8911 12.154 56 31 5686 1 2.64 3.0082 12.408 56 31 5687 1 2.86 2.8427 12.552 56 31 5688 1 2.97 2.8893 12.239 56 31 5689 1 2.75 2.7032 12.342 56 31 5690 1 2.72 2.6054 12.796 56 31 5692 1 2.84 2.6827 12.853 56 31 5694 1 2.70 2.8108 13.416 56 31 5695 1 2.63 2.9143 12.589 ## Starting information for simulation # 32 ## Starting information for simulation # 33 ## Starting information for simulation # 34 56 34 921 1 2.94 2.8089 13.811 56 34 3899 1 2.76 2.5878 13.633 56 34 5466 1 2.83 2.4384 12.892 56 34 5467 1 2.73 2.7230 12.680 56 34 5469 1 2.56 2.8865 13.228 56 34 5470 1 2.80 2.7804 12.999 56 34 5471 1 2.71 2.5764 12.421 56 34 5473 1 2.95 2.7812 12.430 56 34 5474 1 2.85 2.8150 12.271 56 34 5475 1 2.68 2.9266 12.192 56 34 5482 1 2.94 2.6268 12.613 56 34 5483 1 2.70 2.5337 13.156 56 34 5484 1 2.59 2.5135 12.769 56 34 5485 1 2.67 3.0117 13.046 56 34 5655 1 2.99 2.9532 12.328 56 34 5656 1 2.75 2.5847 12.396 56 34 5657 1 2.80 2.6168 13.415 56 34 5658 1 2.77 2.7605 13.381 56 34 5660 1 2.85 3.0709 13.115 56 34 5662 1 2.83 2.9225 13.232 56 34 5663 1 2.80 2.4407 13.023 56 34 5665 1 2.81 2.9630 11.489 56 34 5666 1 2.89 2.5992 12.708 56 34 5668 1 2.79 2.7427 13.368 56 34 5669 1 2.71 2.9018 13.048 56 34 5679 1 2.94 1.9608 12.644 56 34 6067 1 2.84 2.5255 12.460 56 34 6068 1 2.96 2.7775 12.510 56 34 6106 1 2.85 3.0078 13.077 56 34 6107 1 2.74 2.7142 13.297 56 34 6108 1 2.83 2.9335 13.337 56 34 6109 1 2.78 2.8942 12.268 56 34 6120 1 2.86 2.8188 13.704 56 34 6121 1 2.78 2.6850 13.654 56 34 6122 1 2.98 2.7242 13.359 56 34 6123 1 2.70 2.8508 12.874 56 34 6125 1 2.77 3.0631 12.968 56 34 6126 1 2.92 2.8598 12.730 56 34 6127 1 2.71 2.8746 13.382 56 34 6129 1 2.86 2.8783 13.460 56 34 7059 1 2.76 3.0175 14.664 56 34 7774 1 2.98 2.5678 13.615 56 34 7954 1 2.88 2.4308 11.700 56 34 8048 1 2.80 3.0745 12.282 56 34 8049 1 2.61 3.0162 12.000 56 34 8051 1 2.88 2.3054 12.545 56 34 8096 1 2.63 2.8034 13.057 56 34 8097 1 2.77 2.7240 13.126 56 34 8146 1 2.76 2.7082 13.304 56 34 8148 1 2.98 2.6325 13.747 56 34 8149 1 2.79 2.8173 13.466 56 34 8150 1 2.72 2.7202 13.411 56 34 8151 1 2.72 2.9087 14.416 56 34 8152 1 2.71 3.0265 13.902 56 34 8153 1 2.68 2.7030 12.324 56 34 8154 1 3.00 2.6993 12.587 56 34 8155 1 2.78 2.8037 12.352 56 34 8156 1 2.97 2.8014 12.727 56 34 8165 1 2.69 2.4230 12.650 56 34 8434 1 2.91 3.0513 13.363 56 34 8438 1 2.87 2.6683 13.079 56 34 8506 1 2.97 2.6674 13.757 56 34 8521 1 2.79 3.0066 11.681 56 34 8522 1 2.75 2.7511 12.552 56 34 8523 1 2.91 3.1031 11.977 56 34 8524 1 2.83 3.0056 12.322 56 34 8526 1 2.76 2.8610 12.390 56 34 8527 1 2.59 2.7478 12.070 56 34 8529 1 2.72 2.9208 12.420 56 34 8530 1 2.73 2.9085 12.521 56 34 8533 1 2.71 2.9478 12.127 56 34 8534 1 2.71 2.3896 12.343 56 34 8535 1 2.68 2.8985 12.154 56 34 8536 1 2.73 2.9671 12.325 56 34 8537 1 2.97 2.7858 12.383 56 34 8538 1 2.99 2.7853 12.136 56 34 8539 1 2.96 2.5899 11.368 56 34 8540 1 2.71 2.8406 12.174 56 34 8541 1 2.91 2.8825 11.713 56 34 8542 1 2.78 2.8381 11.943 56 34 8543 1 2.81 2.7430 11.574 56 34 8544 1 2.89 2.7294 11.748 56 34 8546 1 2.86 2.9405 12.852 56 34 8548 1 2.94 2.6534 13.255 56 34 8763 1 2.91 2.2315 13.882 56 34 8853 1 2.93 2.8142 13.276 56 34 8854 1 2.84 2.4777 12.835 56 34 8856 1 2.96 2.8873 12.963 56 34 8857 1 2.83 2.7400 12.613 56 34 8874 1 2.68 2.8652 11.719 56 34 8938 1 2.83 2.5926 11.889 56 34 8939 1 2.72 2.9218 12.011 56 34 8940 1 2.75 2.8822 11.675 56 34 8941 1 2.65 2.9679 11.795 56 34 8942 1 2.70 2.8757 12.167 56 34 8943 1 2.75 2.7567 12.032 56 34 8944 1 2.76 2.3914 12.506 56 34 8946 1 2.96 2.0248 12.119 56 34 8982 1 2.98 1.7469 12.179 56 34 8984 1 2.57 2.4208 12.550 56 34 8985 1 2.73 2.7789 12.115 56 34 8986 1 2.82 2.6566 12.138 56 34 8987 1 2.63 2.6204 11.623 56 34 8990 1 2.71 2.3554 11.942 56 34 8991 1 2.71 2.8558 11.390 56 34 8992 1 2.71 2.8723 11.673 56 34 8993 1 2.76 2.8402 12.077 56 34 8994 1 2.89 2.8952 11.823 56 34 8995 1 2.75 3.0653 12.564 56 34 8996 1 2.70 2.7923 12.633 56 34 8997 1 2.74 2.8200 11.970 56 34 9013 1 2.85 2.8698 11.343 56 34 9189 1 2.80 3.0803 11.300 56 34 9190 1 2.61 2.9396 11.776 56 34 9191 1 2.72 2.7387 11.369 56 34 9192 1 2.84 2.9837 11.444 56 34 9193 1 2.62 3.0734 12.134 56 34 9194 1 2.75 3.1337 10.571 56 34 9195 1 2.78 3.0328 11.012 56 34 9197 1 2.77 2.8945 10.768 56 34 9199 1 2.73 2.9698 11.479 56 34 9201 1 2.73 2.8679 10.902 56 34 9202 1 2.69 3.0131 12.209 56 34 9203 1 2.86 2.7924 12.416 56 34 9204 1 2.64 2.6373 12.540 56 34 9206 1 2.60 2.8412 12.959 56 34 9207 1 2.61 2.9087 12.590 56 34 9208 1 2.86 2.5593 13.144 56 34 9209 1 2.91 2.9283 12.400 56 34 9210 1 2.72 2.6866 12.632 56 34 9212 1 2.71 2.9439 12.733 56 34 9217 1 2.71 2.9959 12.524 56 34 9218 1 2.86 2.8652 11.925 56 34 9219 1 2.69 3.0525 11.755 56 34 9220 1 2.83 2.8644 11.591 56 34 9227 1 2.73 2.7927 11.736 56 34 9301 1 2.89 2.8147 12.369 56 34 9327 1 2.77 2.6601 10.815 56 34 9328 1 2.73 2.9092 10.905 56 34 9330 1 2.83 2.7421 11.442 56 34 9332 1 2.84 2.9569 11.791 56 34 9333 1 2.77 2.7972 11.455 56 34 9335 1 2.73 3.0362 12.307 56 34 9342 1 2.71 3.0021 11.683 56 34 9343 1 2.75 3.0060 10.845 56 34 9344 1 2.66 2.8375 11.897 56 34 9345 1 2.68 2.8490 11.901 56 34 9346 1 2.70 2.9376 11.428 56 34 9347 1 2.68 3.0085 11.877 56 34 9366 1 2.95 2.9165 12.269 56 34 9553 1 2.80 2.4553 11.222 56 34 9557 1 2.72 2.7060 11.654 56 34 9572 1 2.77 2.9126 10.921 56 34 9573 1 2.69 2.9298 10.619 56 34 9575 1 2.70 2.8483 9.990 56 34 9576 1 2.81 2.9246 10.238 56 34 9577 1 2.67 3.0399 11.343 56 34 9578 1 2.97 2.6334 11.773 56 34 9579 1 2.70 2.7164 10.612 56 34 9584 1 2.96 2.8114 11.496 56 34 9585 1 2.71 2.7285 11.699 56 34 9590 1 2.79 2.7570 11.299 56 34 9591 1 2.73 2.6692 11.573 56 34 9592 1 2.84 2.4937 10.821 56 34 9593 1 2.76 2.9705 10.844 56 34 9594 1 2.98 1.9989 10.998 56 34 9597 1 2.69 2.9020 11.025 56 34 9598 1 2.87 2.8256 10.692 56 34 9629 1 2.72 3.0133 10.893 56 34 9630 1 2.78 2.9596 10.528 56 34 9631 1 2.60 2.8044 10.353 56 34 9664 1 2.83 3.1026 11.284 56 34 9665 1 2.67 2.6236 11.520 56 34 9666 1 2.74 2.9769 11.580 56 34 9668 1 2.76 3.0495 10.430 56 34 9669 1 2.78 2.8423 11.777 56 34 9670 1 2.65 2.8493 10.583 56 34 9671 1 2.76 2.9059 11.010 56 34 9672 1 2.80 3.0573 11.130 56 34 9673 1 2.70 2.9938 11.614 56 34 9674 1 2.85 2.5777 11.573 56 34 9885 1 2.86 2.7882 12.085 56 34 9887 1 2.74 2.8934 12.250 56 34 9888 1 2.71 2.6668 12.272 56 34 9889 1 2.95 2.7817 12.257 56 34 9890 1 2.62 2.6170 12.797 56 34 9894 1 2.63 2.9220 11.934 56 34 9895 1 2.76 2.8669 11.928 56 34 9896 1 2.67 3.0871 12.766 56 34 9905 1 2.89 3.0825 12.052 56 34 9906 1 2.64 2.9159 12.836 56 34 9907 1 2.68 3.0836 11.377 56 34 9908 1 2.65 2.8211 11.880 56 34 9909 1 2.79 2.8394 11.378 56 34 9910 1 2.85 2.8471 10.575 56 34 9911 1 2.79 2.3331 10.809 56 34 9912 1 2.67 2.8427 11.649 56 34 9963 1 2.79 2.9240 11.623 56 34 9964 1 2.77 2.8135 11.793 56 34 9965 1 2.74 2.8830 11.502 56 34 9966 1 2.78 2.7120 10.814 56 34 9968 1 2.63 2.9890 10.998 56 34 9969 1 2.66 3.0314 11.983 56 34 9970 1 2.78 2.7584 11.722 56 34 9971 1 2.86 2.6589 12.052 56 34 9972 1 2.95 2.9211 11.414 56 34 9973 1 2.75 2.7775 11.543 56 34 9974 1 2.82 3.0453 11.577 56 34 9975 1 2.85 2.7998 11.944 56 34 10006 1 2.84 2.7824 12.543 ## Starting information for simulation # 35 56 35 1281 1 2.78 2.7550 11.578 56 35 2197 1 2.64 2.8889 13.525 56 35 2247 1 2.65 2.9153 12.855 56 35 5364 1 2.80 2.7014 13.176 56 35 7141 1 2.70 2.9914 12.369 56 35 7142 1 2.81 2.8170 12.139 56 35 7143 1 2.75 2.8018 12.504 56 35 7245 1 2.98 2.9746 13.533 56 35 7246 1 2.77 2.5529 13.473 56 35 7247 1 2.92 2.8763 13.532 56 35 7248 1 2.75 2.4731 14.171 56 35 7249 1 2.89 3.1091 13.577 56 35 7250 1 2.61 2.9016 13.497 56 35 7251 1 2.87 2.9545 14.192 56 35 7252 1 2.59 2.8227 14.103 56 35 7253 1 2.87 2.9734 14.274 56 35 7254 1 3.00 2.7425 14.264 56 35 7256 1 2.82 2.9196 14.270 56 35 7257 1 2.94 2.9260 14.353 56 35 7258 1 2.81 2.6912 14.235 56 35 7259 1 2.80 2.8410 14.008 56 35 7260 1 2.75 3.0152 13.926 56 35 7261 1 2.78 2.4891 14.357 56 35 7264 1 2.83 2.6162 14.040 56 35 7265 1 2.85 2.6436 14.020 ## Starting information for simulation # 36 56 36 161 1 2.87 2.8315 8.448 56 36 4201 1 2.96 2.8150 11.789 56 36 4202 1 2.76 2.8316 11.587 56 36 4204 1 2.87 2.5625 11.705 56 36 4205 1 2.70 2.5232 11.275 56 36 4278 1 2.78 3.0242 9.984 56 36 4279 1 2.79 2.9331 10.620 56 36 4280 1 2.87 2.7129 10.986