# Bonding information for index 199 -- 0MA_13@O5 0MA_12@H2O 0MA_12@O2 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 ## Starting information for simulation # 2 ## Starting information for simulation # 3 199 3 3646 1 2.70 1.9045 11.403 199 3 3683 1 2.79 2.7095 12.556 199 3 3821 1 2.72 2.3072 10.453 199 3 3824 1 2.91 1.8367 10.441 199 3 3826 1 2.88 2.3080 11.223 199 3 3828 1 2.88 2.8675 10.997 199 3 3829 1 2.70 2.9238 11.898 199 3 3832 1 2.93 2.2953 11.370 199 3 3833 1 2.85 2.7373 11.629 199 3 3872 1 2.73 2.3036 10.762 199 3 3873 1 2.84 1.7749 10.635 199 3 3877 1 2.96 1.8717 10.762 199 3 4070 1 2.96 2.0260 12.158 199 3 4233 1 2.75 2.3513 12.016 199 3 4234 1 2.84 2.1519 11.564 199 3 4235 1 2.72 2.8478 12.155 199 3 4237 1 2.82 2.4681 11.829 199 3 5932 1 2.67 2.8582 10.549 199 3 5958 1 2.98 2.8548 10.232 199 3 5961 1 2.91 1.7958 11.302 199 3 5973 1 2.89 1.7740 10.280 199 3 5985 1 2.82 2.7350 9.745 199 3 6041 1 2.94 1.9068 10.068 199 3 6045 1 2.77 2.6990 9.590 199 3 6080 1 2.77 2.7768 9.863 199 3 6089 1 2.94 2.1328 9.196 199 3 6093 1 2.93 2.3626 9.169 199 3 6105 1 2.96 2.0071 9.541 199 3 6106 1 3.00 2.7027 9.416 199 3 6109 1 2.71 1.8103 8.669 199 3 6112 1 2.77 3.1029 10.101 199 3 6113 1 2.90 2.6240 9.869 199 3 6116 1 2.98 2.1592 9.134 199 3 6117 1 2.95 2.4157 9.834 199 3 6119 1 2.67 2.7978 9.932 199 3 6120 1 2.84 2.3520 9.712 199 3 6123 1 2.82 2.7720 9.408 199 3 6126 1 2.93 2.4786 9.022 199 3 6129 1 2.92 2.0296 9.173 199 3 6130 1 2.94 2.0157 9.431 199 3 6132 1 2.94 1.9217 9.631 199 3 6208 1 2.99 2.1412 11.469 199 3 6212 1 2.74 2.4557 10.860 199 3 6217 1 2.76 2.8385 10.266 199 3 6218 1 2.97 2.2026 10.006 199 3 6220 1 2.80 2.4351 10.283 199 3 6221 1 2.87 2.6602 10.284 199 3 6222 1 2.84 2.3202 10.431 199 3 6224 1 2.94 2.5700 10.775 199 3 6228 1 2.73 2.6719 11.288 199 3 6229 1 2.74 2.5653 10.449 199 3 6234 1 2.84 2.4749 10.120 199 3 6237 1 2.89 2.6267 10.288 199 3 6246 1 2.86 2.2816 10.602 199 3 6257 1 2.80 2.4171 10.258 199 3 6330 1 2.80 2.8000 10.131 199 3 6418 1 2.95 2.0989 11.509 199 3 6420 1 2.80 2.3699 12.056 199 3 6423 1 2.88 1.9870 11.639 199 3 6451 1 2.93 2.0530 11.485 199 3 6453 1 2.94 1.9524 11.280 199 3 7035 1 2.96 2.6026 11.004 199 3 7055 1 2.95 2.2716 10.153 199 3 7058 1 2.85 2.3233 10.646 199 3 7446 1 2.90 2.0191 9.566 199 3 7471 1 2.99 2.1635 9.889 199 3 7597 1 2.91 2.7585 7.866 199 3 7601 1 2.56 2.6400 9.051 199 3 7618 1 2.81 2.9953 9.563 199 3 7639 1 2.71 2.7364 10.581 199 3 7640 1 2.80 2.4163 10.612 199 3 7735 1 2.91 1.8347 9.964 199 3 7738 1 2.94 2.3820 9.309 199 3 7741 1 2.93 2.1308 9.017 199 3 7744 1 2.90 2.9604 9.667 199 3 7839 1 2.98 2.2943 10.745 199 3 7871 1 2.68 2.6799 7.897 199 3 7878 1 2.93 2.0461 9.020 199 3 8135 1 2.84 2.6036 11.623 199 3 8203 1 2.85 2.2434 7.709 199 3 8207 1 2.74 2.2433 7.000 199 3 8211 1 2.96 2.8341 8.273 199 3 8213 1 2.93 2.1034 8.203 199 3 8214 1 2.88 2.8777 7.492 199 3 8215 1 2.90 2.5695 7.379 199 3 8223 1 2.82 2.2599 8.173 199 3 8228 1 2.75 2.6862 8.120 199 3 8229 1 2.89 2.4003 8.046 199 3 8231 1 2.90 2.3997 6.850 199 3 8232 1 2.97 2.2672 7.414 199 3 8233 1 2.94 1.9207 7.895 199 3 8237 1 2.78 2.7631 7.694 199 3 8238 1 2.82 2.3134 7.157 199 3 8240 1 2.99 1.9461 7.398 199 3 8333 1 2.49 2.5201 7.702 199 3 8334 1 2.96 2.4293 7.275 199 3 8344 1 2.82 2.4201 6.941 199 3 8354 1 2.92 2.5132 7.808 199 3 8356 1 2.82 2.5454 8.661 199 3 8357 1 2.82 1.8536 8.180 199 3 8364 1 2.76 2.5147 7.938 199 3 8367 1 2.74 2.5827 8.882 199 3 8378 1 2.81 2.8916 9.042 199 3 8379 1 2.90 2.3450 8.533 199 3 8380 1 2.78 2.4098 9.043 199 3 8381 1 2.82 2.5961 8.493 199 3 8382 1 2.72 2.5721 8.498 199 3 8383 1 2.66 3.0190 8.674 199 3 8386 1 2.96 2.3612 9.450 199 3 8387 1 2.78 2.5427 9.521 199 3 8404 1 2.94 2.1219 9.863 199 3 8405 1 2.80 1.8588 10.060 199 3 8407 1 2.87 2.8000 9.843 199 3 8412 1 2.91 2.1151 10.036 199 3 8415 1 2.80 2.5127 10.121 199 3 8418 1 2.94 2.0684 10.226 199 3 8434 1 2.97 1.8053 10.784 199 3 8527 1 2.87 2.9411 10.418 199 3 8533 1 2.98 3.0271 10.067 199 3 8804 1 2.95 1.9324 10.493 199 3 8887 1 2.99 2.3326 9.951 199 3 8940 1 2.96 2.6612 9.943 199 3 9319 1 2.84 2.4510 10.585 199 3 9320 1 2.87 2.1817 10.413 199 3 9330 1 2.77 2.6726 10.778 199 3 9341 1 2.89 2.7564 10.962 199 3 9356 1 2.88 2.0458 11.024 ## Starting information for simulation # 4 ## Starting information for simulation # 5 ## Starting information for simulation # 6 ## Starting information for simulation # 7 ## 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 # 13 199 13 8661 1 2.97 2.0058 10.488 199 13 8664 1 2.94 2.8947 11.021 199 13 8665 1 2.97 3.0690 11.797 199 13 8667 1 2.91 2.3527 10.349 ## Starting information for simulation # 14 199 14 34 1 2.80 2.6189 11.882 199 14 48 1 2.84 2.5080 11.374 199 14 263 1 2.74 2.4037 11.789 199 14 264 1 2.84 2.2545 11.720 199 14 265 1 2.96 2.4897 11.423 199 14 267 1 2.59 2.7377 11.836 199 14 268 1 2.80 2.9644 11.181 199 14 279 1 2.92 2.3979 11.846 199 14 281 1 2.92 2.0192 12.047 199 14 298 1 2.83 2.5264 11.632 ## Starting information for simulation # 15 199 15 8011 1 2.85 2.1513 10.558 199 15 8012 1 2.95 3.0186 11.401 199 15 8021 1 2.73 3.0514 11.385 199 15 8022 1 2.93 2.8908 11.146 199 15 8023 1 2.87 2.2274 11.510 199 15 8024 1 2.88 1.8416 11.077 199 15 8025 1 2.89 1.9144 10.696 199 15 8026 1 2.73 2.7738 11.661 199 15 8028 1 2.64 2.7202 11.173 199 15 8029 1 2.83 2.4216 10.979 199 15 8030 1 3.00 1.7806 10.306 199 15 8032 1 2.69 2.5444 10.750 199 15 8034 1 2.78 2.2653 11.473 199 15 8036 1 2.98 2.4363 10.788 199 15 8207 1 2.88 2.6749 11.323 199 15 8288 1 2.82 2.6538 12.160 199 15 8289 1 2.58 2.4427 12.712 199 15 8290 1 2.75 2.1887 12.077 199 15 8292 1 2.94 1.7682 12.646 199 15 8293 1 2.84 2.9598 12.386 199 15 8373 1 2.79 1.9733 12.241 199 15 8407 1 2.76 2.7296 11.818 199 15 8409 1 2.85 2.5305 11.964 199 15 8424 1 2.71 2.4446 11.463 199 15 8429 1 2.72 2.3704 10.468 199 15 8430 1 2.91 1.8326 10.309 199 15 8437 1 2.76 2.7238 10.738 199 15 8448 1 2.81 2.6776 10.671 ## Starting information for simulation # 16 ## Starting information for simulation # 17 199 17 4729 1 2.93 2.2360 9.080 199 17 4740 1 2.84 2.4501 8.950 199 17 4751 1 2.93 2.4976 9.292 199 17 5823 1 2.79 2.9762 12.135 199 17 5930 1 2.79 2.0444 11.727 199 17 5949 1 2.78 2.8683 10.794 199 17 5980 1 2.86 2.0765 11.227 199 17 6776 1 2.93 2.0058 8.940 199 17 6857 1 2.99 2.6937 9.406 199 17 6858 1 2.68 3.0418 10.210 199 17 7058 1 2.96 1.9638 6.875 199 17 7061 1 2.75 1.8005 7.197 199 17 7067 1 2.88 1.8109 8.006 199 17 7154 1 2.79 2.0324 9.218 199 17 7162 1 2.96 2.0957 9.274 199 17 7340 1 2.90 2.6963 10.188 199 17 7367 1 2.93 2.7847 8.419 199 17 7368 1 2.83 2.0897 8.294 ## Starting information for simulation # 18 ## Starting information for simulation # 19 ## Starting information for simulation # 20 ## Starting information for simulation # 21 199 21 9917 1 2.87 2.8266 12.188 ## Starting information for simulation # 22 199 22 1818 1 2.91 1.8994 12.679 199 22 1822 1 2.95 1.7519 12.233 199 22 1850 1 2.96 2.0938 12.731 199 22 1864 1 2.77 2.8395 12.779 199 22 1865 1 2.69 2.7188 12.733 199 22 1993 1 2.97 1.7925 12.765 199 22 2443 1 2.94 1.8940 13.239 199 22 2446 1 2.64 2.4048 13.054 199 22 2620 1 2.84 2.6760 11.855 199 22 2962 1 2.96 1.9919 11.764 199 22 2963 1 2.68 2.7135 12.128 199 22 2968 1 2.99 1.8928 12.183 199 22 2972 1 2.92 1.7638 11.678 199 22 2978 1 2.82 3.0056 11.618 199 22 2988 1 2.97 2.6986 11.765 199 22 2989 1 2.81 2.7494 12.022 199 22 3910 1 2.94 2.6720 10.824 ## Starting information for simulation # 23 ## Starting information for simulation # 24 ## Starting information for simulation # 25 199 25 9303 1 2.89 1.8061 11.107 199 25 9711 1 2.87 2.5968 12.335 199 25 9744 1 2.95 2.4358 11.937 199 25 9824 1 2.76 2.9316 11.027 ## Starting information for simulation # 26 ## Starting information for simulation # 27 ## Starting information for simulation # 28 199 28 1722 1 2.70 2.2402 13.109 199 28 1728 1 2.88 2.1840 12.937 199 28 1732 1 2.90 1.9981 12.914 199 28 1733 1 2.91 2.7330 12.335 199 28 1734 1 2.88 3.0003 12.428 199 28 1769 1 2.74 2.5209 12.629 199 28 1776 1 2.96 2.0176 13.014 199 28 1777 1 2.93 2.1965 13.408 199 28 1778 1 2.78 2.0692 12.831 199 28 1779 1 2.84 2.6474 12.836 199 28 1780 1 2.93 1.8549 12.540 199 28 1785 1 2.98 2.1755 12.447 199 28 1786 1 2.63 2.5036 12.773 199 28 1788 1 2.65 2.7298 12.247 199 28 1789 1 2.78 1.7885 12.719 199 28 1946 1 2.96 2.0477 12.390 199 28 2405 1 2.94 2.3020 12.407 199 28 2407 1 2.99 2.4032 12.806 199 28 2409 1 2.93 2.0732 12.894 199 28 2507 1 2.99 2.0469 12.767 199 28 2823 1 2.94 2.6849 12.937 199 28 2832 1 2.70 2.9701 12.339 199 28 2921 1 2.76 2.8412 12.834 199 28 3434 1 2.95 2.2990 12.538 199 28 3444 1 2.83 2.1176 12.303 199 28 3445 1 2.90 1.9915 12.148 199 28 3693 1 2.94 1.8526 12.446 199 28 3768 1 2.97 2.3023 12.990 199 28 3769 1 2.80 2.1768 13.157 199 28 3770 1 2.87 2.5496 12.998 199 28 4240 1 2.97 1.7826 10.238 199 28 4410 1 2.85 2.0073 10.470 199 28 4412 1 2.90 2.3644 11.304 199 28 4413 1 2.96 2.1725 11.368 199 28 4629 1 2.88 1.9885 11.464 199 28 4635 1 2.89 2.5535 11.002 199 28 4637 1 2.62 2.8843 11.113 199 28 4640 1 2.93 2.6250 11.021 199 28 4644 1 2.97 2.3676 11.752 199 28 4645 1 2.94 2.9783 11.105 199 28 4749 1 2.72 2.4372 12.031 199 28 4763 1 2.67 2.5316 11.502 199 28 4807 1 2.85 2.9376 10.790 199 28 4831 1 2.64 2.2498 10.425 199 28 4842 1 2.61 2.8729 11.067 199 28 5086 1 2.84 2.4081 11.613 199 28 5088 1 2.80 2.3384 11.716 199 28 5091 1 2.79 3.0005 11.355 199 28 5092 1 2.71 2.1315 10.217 199 28 5093 1 2.74 2.6900 10.454 199 28 5106 1 2.86 2.2673 11.340 199 28 5108 1 3.00 2.6261 11.559 199 28 5110 1 2.91 2.1913 11.694 199 28 5112 1 2.67 2.8305 11.471 199 28 5155 1 2.86 1.8963 11.157 199 28 5159 1 2.89 2.9671 11.210 199 28 5160 1 2.98 2.6067 10.542 199 28 5163 1 2.62 2.3396 9.913 199 28 5170 1 2.87 2.6474 10.794 199 28 5207 1 2.86 2.2587 9.770 199 28 5208 1 2.92 2.1120 10.216 199 28 5212 1 2.91 1.8732 10.408 199 28 5213 1 3.00 2.8007 10.231 199 28 5219 1 2.96 2.2902 9.447 199 28 5254 1 2.77 2.3018 11.647 199 28 5403 1 2.99 1.9723 12.078 199 28 5455 1 2.83 2.5564 11.661 199 28 5533 1 2.98 2.2113 10.775 199 28 5536 1 2.88 2.7015 10.650 199 28 5546 1 2.92 2.0447 11.034 199 28 5558 1 2.64 2.4899 10.916 199 28 5560 1 2.86 2.0299 10.842 199 28 5561 1 2.65 2.5680 11.015 199 28 5843 1 2.94 2.2881 9.971 199 28 5860 1 2.74 2.1189 11.062 199 28 5865 1 2.81 2.3036 11.030 199 28 5977 1 2.90 2.3976 10.584 199 28 5979 1 2.81 1.7471 10.151 199 28 5980 1 2.90 2.3689 9.900 199 28 6021 1 2.92 1.8827 11.186 199 28 6022 1 2.68 2.7852 11.597 199 28 6347 1 2.92 1.8833 10.021 199 28 6355 1 2.71 2.5027 9.481 199 28 6515 1 2.87 1.7466 11.316 199 28 6609 1 2.87 2.5651 11.944 199 28 6654 1 2.96 2.5278 11.850 199 28 6736 1 2.69 2.3500 11.318 199 28 6740 1 2.85 2.5687 10.451 199 28 6744 1 2.97 2.2353 10.910 199 28 6749 1 2.64 2.8854 10.675 199 28 6750 1 2.75 2.6940 10.998 199 28 6753 1 2.92 2.9113 10.857 199 28 6760 1 2.68 2.4103 10.355 199 28 6833 1 2.72 2.9012 11.766 199 28 6835 1 2.82 2.1806 11.709 199 28 6839 1 2.92 2.5269 12.116 199 28 6855 1 2.83 1.9604 12.106 199 28 6994 1 2.83 2.2862 9.816 199 28 6995 1 2.92 2.4801 10.248 199 28 6999 1 2.98 2.4011 9.791 199 28 7010 1 2.99 2.2718 10.041 199 28 7011 1 2.95 2.4227 10.076 199 28 7081 1 2.63 2.8543 9.398 199 28 7105 1 2.68 2.5964 11.210 199 28 7114 1 2.86 1.7572 10.047 199 28 7115 1 2.78 1.8748 10.088 199 28 7137 1 2.89 2.9175 11.839 199 28 7219 1 2.64 2.3694 10.036 199 28 7220 1 2.83 2.7188 10.409 199 28 7223 1 2.87 2.5821 10.315 199 28 7270 1 2.72 2.4016 9.568 199 28 7762 1 2.93 2.7589 11.105 199 28 7763 1 2.77 2.4816 11.627 199 28 8053 1 2.57 2.4915 12.301 199 28 8054 1 2.72 2.3541 11.680 199 28 8057 1 2.79 1.7645 11.493 199 28 8058 1 2.77 2.7392 12.161 199 28 8061 1 2.80 2.3130 11.798 199 28 8066 1 2.93 2.2569 11.908 199 28 8068 1 2.96 2.1182 12.316 199 28 8162 1 2.92 1.8210 10.086 199 28 8167 1 2.88 1.8251 11.299 199 28 8264 1 2.81 2.5858 11.695 199 28 8396 1 2.88 2.2453 12.286 199 28 8398 1 2.93 2.1154 11.860 199 28 8665 1 2.96 2.6585 12.039 199 28 9821 1 2.62 2.9597 12.627 ## Starting information for simulation # 29 199 29 9115 1 2.70 2.9629 11.453 199 29 9253 1 2.78 2.4799 11.656 199 29 9750 1 2.95 1.8349 13.610 ## Starting information for simulation # 30 ## Starting information for simulation # 31 199 31 9451 1 2.98 2.1799 12.315 199 31 9479 1 2.86 2.3949 12.284 199 31 9868 1 2.91 2.3119 12.709 199 31 9871 1 2.84 2.1213 12.864 ## Starting information for simulation # 32 ## Starting information for simulation # 33 ## Starting information for simulation # 34 ## Starting information for simulation # 35 ## Starting information for simulation # 36