# Bonding information for index 398 -- 0MA_15@O3 0MA_12@H6O 0MA_12@O6 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 398 1 1621 1 2.89 1.7964 7.877 398 1 2086 1 2.94 2.6063 8.376 398 1 2119 1 2.81 2.8351 8.388 398 1 2630 1 2.90 2.1970 8.351 398 1 2961 1 2.70 2.7103 9.188 398 1 3285 1 2.78 1.9939 7.539 398 1 5335 1 2.91 2.1920 6.671 398 1 5532 1 2.69 2.5869 7.216 398 1 6044 1 3.00 2.8900 7.184 398 1 6301 1 2.98 2.0034 7.319 398 1 6305 1 2.84 2.9171 7.318 398 1 6310 1 2.74 2.2424 7.358 398 1 6311 1 2.97 2.0651 7.737 398 1 6651 1 2.87 2.7693 8.316 398 1 6652 1 2.76 2.8697 8.111 398 1 6653 1 2.82 2.9598 8.474 398 1 6655 1 2.88 2.5666 8.811 398 1 6877 1 2.65 2.9176 7.307 398 1 6944 1 2.86 2.8193 6.558 398 1 6962 1 2.98 1.9188 7.436 398 1 7241 1 2.89 2.9593 7.405 398 1 7242 1 2.77 2.9851 7.210 398 1 7243 1 2.94 2.8860 7.723 398 1 7306 1 2.99 2.2885 6.529 398 1 7308 1 2.81 2.7331 6.280 398 1 7590 1 2.74 3.0464 7.284 398 1 7591 1 2.54 2.6874 6.736 ## Starting information for simulation # 2 398 2 1336 1 2.79 2.6871 12.593 398 2 1343 1 2.86 2.9592 12.255 398 2 1406 1 2.86 2.6660 9.558 398 2 1407 1 2.75 2.6305 9.511 398 2 1408 1 2.87 2.7783 9.143 398 2 1417 1 2.80 2.8390 9.964 398 2 1470 1 2.91 2.4995 9.337 398 2 1473 1 2.68 2.7515 9.300 398 2 1475 1 2.70 2.4062 8.919 398 2 1476 1 2.84 2.8396 8.637 398 2 1477 1 2.61 2.9222 8.703 398 2 1479 1 2.65 3.0824 8.705 398 2 1480 1 2.72 2.6345 8.825 398 2 1482 1 2.89 2.6638 8.689 398 2 1483 1 2.85 2.1554 8.897 398 2 1485 1 2.91 2.6643 9.453 398 2 1486 1 2.74 2.6681 9.239 398 2 1487 1 2.66 2.7620 8.864 398 2 1488 1 2.88 2.8351 8.883 398 2 1490 1 2.78 2.4795 9.455 398 2 1504 1 2.76 2.9168 9.141 398 2 1785 1 2.84 2.5380 10.925 398 2 1791 1 2.99 2.7196 9.844 398 2 1793 1 3.00 2.2969 9.928 398 2 1794 1 2.72 2.6314 9.612 398 2 1795 1 2.88 3.0043 10.157 398 2 1800 1 2.74 2.7610 10.668 398 2 1806 1 2.96 2.5940 10.290 398 2 1807 1 2.96 1.8407 10.402 398 2 1808 1 2.72 2.6779 10.109 398 2 1810 1 2.63 2.9462 10.235 398 2 1811 1 2.67 2.5606 9.922 398 2 1813 1 2.68 3.0556 10.021 398 2 1815 1 2.95 2.7693 10.084 398 2 1816 1 2.55 2.9365 10.212 398 2 1824 1 2.91 2.2804 10.386 398 2 1825 1 2.62 2.6897 10.167 398 2 1830 1 2.55 2.7889 10.452 398 2 1831 1 2.77 2.9539 9.922 398 2 1832 1 2.79 2.9392 9.871 398 2 1833 1 2.91 3.0456 10.013 398 2 1850 1 2.55 2.9758 10.736 398 2 1851 1 2.74 2.8808 10.783 398 2 1874 1 2.89 2.6477 10.039 398 2 1937 1 2.69 2.8496 9.003 398 2 1943 1 2.62 2.3552 9.588 398 2 1950 1 2.95 1.8016 9.267 398 2 2000 1 2.92 2.3678 9.490 398 2 2001 1 2.93 2.6029 9.046 398 2 2096 1 2.97 2.7872 9.419 398 2 2097 1 2.83 2.8982 9.383 398 2 2098 1 2.77 2.7340 9.650 398 2 2099 1 2.70 2.2926 9.919 398 2 2103 1 2.86 2.8206 9.635 398 2 2109 1 2.66 2.7668 9.380 398 2 2110 1 2.91 2.9463 10.155 398 2 2111 1 2.86 2.5450 9.342 398 2 2118 1 2.91 2.7283 9.853 398 2 2119 1 2.73 2.7275 9.649 398 2 2123 1 2.55 2.9297 9.946 398 2 2124 1 2.74 2.9918 10.057 398 2 2126 1 2.62 2.9692 10.276 398 2 2135 1 2.77 2.7691 9.524 398 2 2136 1 2.87 2.5786 9.816 398 2 2137 1 2.80 2.3596 9.819 398 2 2138 1 2.88 2.3727 9.667 398 2 2144 1 2.96 2.8667 9.772 398 2 2158 1 2.82 2.9524 9.608 398 2 2186 1 2.60 2.7671 9.643 398 2 2187 1 2.80 2.5113 9.552 398 2 2189 1 2.61 2.7188 9.686 398 2 2190 1 2.84 2.9506 9.422 398 2 2191 1 2.73 2.8017 9.536 398 2 2192 1 2.68 2.8300 9.953 398 2 2193 1 2.79 2.7977 9.378 398 2 2194 1 2.87 2.4269 9.337 398 2 2195 1 2.90 2.2243 9.430 398 2 2196 1 2.72 2.7725 9.619 398 2 2198 1 2.75 3.0136 9.351 398 2 2200 1 2.82 2.6343 9.507 398 2 2201 1 2.83 2.9840 9.384 398 2 2203 1 2.70 2.6478 9.143 398 2 2204 1 2.91 2.9548 9.298 398 2 2205 1 2.80 2.4579 9.702 398 2 2206 1 2.76 2.8570 9.367 398 2 2207 1 2.76 2.5593 9.810 398 2 2208 1 2.82 2.9527 9.446 398 2 2209 1 2.91 2.9132 9.919 398 2 2210 1 2.80 2.8001 9.458 398 2 2211 1 2.83 3.1157 9.758 398 2 2212 1 2.81 2.9165 9.505 398 2 2213 1 2.83 2.7339 9.642 398 2 2214 1 2.94 2.5835 9.779 398 2 2215 1 2.94 2.8795 9.948 398 2 2216 1 2.75 3.0366 9.411 398 2 2217 1 2.68 2.8090 9.721 398 2 2218 1 2.98 2.7264 9.669 398 2 2219 1 2.78 2.9621 9.630 398 2 2220 1 2.81 2.8606 9.053 398 2 2223 1 2.70 2.8753 9.612 398 2 2225 1 2.80 3.0627 9.562 398 2 2226 1 2.78 2.8229 9.231 398 2 2227 1 2.82 2.9189 9.139 398 2 2228 1 2.80 2.7732 9.594 398 2 2230 1 2.72 2.8402 9.178 398 2 2231 1 2.91 2.8459 9.411 398 2 2232 1 2.83 2.3283 9.558 398 2 2233 1 2.84 2.8729 9.399 398 2 2234 1 2.85 3.0502 9.918 398 2 2235 1 2.95 2.8527 9.525 398 2 2236 1 2.91 3.0585 9.641 398 2 2237 1 2.60 2.9834 9.331 398 2 2238 1 2.95 2.3563 9.545 398 2 2239 1 2.94 2.8383 9.793 398 2 2240 1 2.76 2.9999 9.532 398 2 2241 1 2.69 3.0062 9.427 398 2 2242 1 2.74 2.7960 9.496 398 2 2243 1 2.81 2.9642 9.268 398 2 2244 1 2.76 2.8316 9.062 398 2 2245 1 2.69 2.4659 9.137 398 2 2246 1 2.87 2.9510 9.689 398 2 2247 1 2.77 2.9218 9.500 398 2 2248 1 2.92 2.7847 9.427 ## Starting information for simulation # 3 398 3 9881 1 2.68 2.8628 11.234 398 3 9882 1 2.69 3.1046 11.291 398 3 9896 1 2.65 2.8364 11.214 398 3 9897 1 2.71 2.6589 11.206 398 3 9911 1 2.89 2.4027 11.397 398 3 9912 1 2.69 2.5725 11.373 398 3 9913 1 2.60 2.7984 11.586 ## Starting information for simulation # 4 ## Starting information for simulation # 5 398 5 4829 1 2.62 2.9650 8.333 398 5 4830 1 2.77 2.6622 8.520 398 5 4832 1 2.89 2.8994 8.262 398 5 4858 1 2.70 2.4493 9.281 398 5 8717 1 2.75 2.3415 7.959 398 5 8891 1 2.94 1.8457 9.259 398 5 8902 1 2.85 2.8072 9.225 398 5 9544 1 2.81 2.6535 8.631 398 5 9582 1 2.71 2.5682 9.052 398 5 9583 1 2.85 2.7406 9.299 398 5 9584 1 2.94 2.9104 9.152 398 5 9608 1 2.74 2.7516 9.317 398 5 9616 1 2.93 2.3223 9.621 398 5 9754 1 2.96 3.1011 9.451 ## 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 # 11 398 11 1885 1 2.99 2.9391 12.520 398 11 1887 1 2.70 2.9645 12.483 398 11 1888 1 2.98 2.7548 13.004 398 11 1894 1 2.88 2.8140 12.587 398 11 1895 1 2.65 2.6577 12.029 398 11 1896 1 2.80 2.8989 12.348 398 11 1899 1 2.90 2.9381 12.079 398 11 1900 1 2.96 2.5605 12.010 398 11 1901 1 2.99 2.8070 12.325 398 11 1903 1 2.97 1.8527 11.919 398 11 1910 1 2.87 2.4148 12.368 398 11 1917 1 2.74 2.8210 12.727 398 11 1918 1 2.78 2.6773 12.925 398 11 1921 1 2.60 2.8415 12.350 398 11 1922 1 2.86 2.4464 12.262 398 11 1924 1 2.72 2.7871 12.173 398 11 1925 1 2.72 2.9536 12.488 398 11 1926 1 2.79 3.0431 12.613 398 11 1927 1 2.63 2.6755 12.871 398 11 1981 1 2.76 2.9884 12.619 398 11 1982 1 2.87 2.8238 12.626 398 11 1984 1 2.92 2.4927 12.536 398 11 1986 1 2.76 3.1169 12.680 398 11 2001 1 2.98 2.5010 12.848 398 11 2003 1 2.65 2.8110 12.841 398 11 2004 1 2.75 2.8286 12.941 398 11 2005 1 2.67 2.9351 12.288 398 11 2014 1 2.92 1.7995 12.353 398 11 2022 1 2.98 2.8784 12.848 398 11 2033 1 2.97 2.3960 12.603 398 11 2034 1 2.63 2.5823 12.567 398 11 2036 1 2.80 2.5264 12.070 398 11 2039 1 2.86 2.8050 11.962 398 11 2041 1 2.76 2.6390 12.541 398 11 2144 1 2.52 3.0530 12.374 398 11 2156 1 2.90 2.0407 12.879 398 11 2171 1 2.99 2.7837 12.476 398 11 2517 1 2.79 2.8039 12.436 398 11 2545 1 2.74 2.3867 12.614 398 11 2546 1 2.70 2.6143 12.360 398 11 3921 1 2.57 3.0149 12.598 398 11 7345 1 2.77 2.8069 12.512 398 11 7347 1 2.97 2.4142 13.453 398 11 7348 1 2.70 2.9302 12.670 398 11 7349 1 2.96 2.8533 13.096 398 11 7350 1 2.64 2.5287 13.186 398 11 7351 1 2.73 2.9410 12.700 398 11 7354 1 2.82 2.5233 12.369 398 11 7358 1 2.79 2.9492 13.090 398 11 7359 1 2.72 2.6064 12.651 ## Starting information for simulation # 12 ## Starting information for simulation # 13 398 13 5935 1 2.71 2.7276 11.807 398 13 5978 1 2.82 2.8968 12.019 398 13 5979 1 2.74 3.0007 11.712 398 13 5980 1 2.97 2.6310 11.868 398 13 5995 1 2.77 2.6810 11.893 398 13 6001 1 2.83 2.8603 12.262 398 13 6002 1 2.89 2.6094 11.845 398 13 6003 1 2.86 2.8481 12.391 398 13 6004 1 2.98 2.5230 12.282 398 13 6005 1 2.88 2.7898 12.047 398 13 6006 1 2.94 1.9482 11.586 398 13 6008 1 2.97 1.8583 11.745 398 13 6009 1 2.75 2.8849 12.090 398 13 6016 1 2.78 2.7280 11.594 398 13 6335 1 2.65 2.5400 12.594 398 13 6336 1 2.78 2.8704 11.661 398 13 6352 1 2.82 2.9938 12.193 398 13 6360 1 2.78 2.4621 11.857 398 13 6361 1 2.92 2.8532 11.840 398 13 6362 1 2.74 2.8246 12.601 398 13 6491 1 2.98 2.8697 11.733 398 13 6493 1 2.75 2.5848 12.697 398 13 6494 1 2.92 2.8798 12.548 398 13 6499 1 2.70 2.4942 12.023 398 13 6500 1 2.86 2.6579 12.670 398 13 6501 1 2.87 2.7741 12.484 398 13 6502 1 2.75 2.8576 12.193 398 13 6503 1 2.78 2.3347 11.965 398 13 6530 1 2.70 2.7640 11.843 398 13 6531 1 2.87 2.6178 12.538 398 13 6532 1 2.82 2.9757 12.238 398 13 6630 1 2.82 2.4278 12.585 398 13 6631 1 2.89 3.0122 11.911 398 13 6632 1 2.72 3.0422 12.670 ## Starting information for simulation # 14 ## Starting information for simulation # 15 ## Starting information for simulation # 16 ## Starting information for simulation # 17 ## Starting information for simulation # 18 398 18 9666 1 3.00 2.4122 12.492 398 18 9667 1 2.69 2.7610 12.877 398 18 9668 1 2.88 2.9658 13.009 ## Starting information for simulation # 19 ## Starting information for simulation # 20 ## Starting information for simulation # 21 ## Starting information for simulation # 22 398 22 5281 1 2.83 2.9509 12.768 398 22 5283 1 2.72 2.8701 12.713 398 22 5284 1 2.68 2.6827 12.663 398 22 5287 1 2.71 2.7362 13.006 398 22 5288 1 2.84 2.9771 12.849 398 22 5289 1 2.69 2.6476 12.876 398 22 5328 1 2.90 2.8482 12.469 398 22 5329 1 2.92 1.9167 12.601 398 22 7431 1 2.94 2.3413 12.521 398 22 7870 1 2.98 2.5842 12.783 398 22 7871 1 2.54 2.6227 12.713 398 22 9033 1 2.76 2.8730 13.016 398 22 9034 1 2.74 3.0471 13.008 398 22 9035 1 2.97 2.3654 13.186 398 22 9057 1 2.98 1.8742 12.985 398 22 9094 1 2.82 2.8748 12.739 398 22 9101 1 2.71 2.9804 12.651 398 22 9102 1 3.00 3.0398 12.693 398 22 9103 1 2.78 2.3556 13.030 ## Starting information for simulation # 23 ## Starting information for simulation # 24 398 24 6816 1 2.88 2.7249 12.972 398 24 6819 1 2.70 2.5796 12.808 398 24 6820 1 2.77 2.7456 12.973 398 24 6821 1 2.67 3.0633 12.464 398 24 6822 1 2.67 2.6418 12.397 398 24 7920 1 2.76 2.3426 12.647 398 24 7921 1 2.86 2.5985 12.727 398 24 7922 1 2.91 2.8363 12.761 398 24 7923 1 2.82 2.4511 12.584 398 24 7926 1 2.63 3.0237 12.183 398 24 7927 1 2.78 2.4227 12.753 398 24 7929 1 2.85 2.8501 12.185 398 24 7933 1 2.79 2.6975 12.160 398 24 7934 1 2.75 2.7932 12.696 398 24 7935 1 2.79 2.5060 12.575 398 24 7937 1 2.99 2.6661 12.340 398 24 7938 1 2.87 2.5842 12.178 398 24 7939 1 2.93 3.0950 12.418 398 24 7940 1 2.81 2.5712 12.396 398 24 7941 1 2.76 2.8791 12.560 398 24 8479 1 2.72 2.9344 12.451 398 24 8480 1 2.88 2.7194 13.368 ## Starting information for simulation # 25 ## Starting information for simulation # 26 ## Starting information for simulation # 27 398 27 8539 1 2.89 2.4332 11.607 398 27 8542 1 2.81 2.6276 12.343 398 27 8543 1 2.82 2.9621 12.185 398 27 8568 1 2.77 2.8043 11.954 398 27 8569 1 2.72 2.8072 11.698 398 27 8571 1 2.71 3.0114 12.198 398 27 8572 1 2.64 2.6152 11.554 398 27 8580 1 2.84 2.7928 12.339 398 27 8587 1 2.70 2.3881 12.160 ## Starting information for simulation # 28 ## Starting information for simulation # 29 398 29 6458 1 2.76 2.7673 12.659 398 29 6459 1 2.81 2.4386 12.404 398 29 6467 1 2.78 2.6632 12.267 398 29 6468 1 2.82 2.7178 13.163 398 29 6470 1 2.97 2.7418 11.912 398 29 6471 1 2.92 2.6282 11.811 398 29 6482 1 2.94 2.5747 11.673 398 29 6485 1 2.70 2.5565 12.737 398 29 7636 1 2.81 2.5635 12.504 398 29 7637 1 2.99 2.6438 12.035 398 29 7639 1 2.62 2.9041 12.220 398 29 7640 1 2.87 2.9620 12.250 398 29 7646 1 2.91 2.8618 11.850 398 29 7647 1 2.96 2.9964 12.133 398 29 7648 1 2.89 3.0620 11.536 398 29 7650 1 2.88 2.7261 11.819 398 29 7651 1 2.79 2.7732 11.897 398 29 7654 1 2.80 2.9111 11.555 398 29 7655 1 2.60 2.5148 11.772 398 29 7657 1 2.93 2.3864 12.620 398 29 7658 1 2.79 2.6693 12.450 398 29 7659 1 2.74 2.9696 12.587 398 29 7660 1 2.74 2.6584 12.176 398 29 7661 1 2.71 2.9917 12.150 398 29 7663 1 2.83 2.6258 12.218 398 29 7664 1 2.92 2.8441 12.133 398 29 7665 1 2.61 2.9159 12.228 398 29 7666 1 2.67 2.8789 12.325 398 29 7667 1 2.76 3.0130 12.157 398 29 7668 1 2.73 2.6710 12.344 398 29 7669 1 2.73 2.5600 12.563 398 29 7672 1 2.72 2.5605 12.054 398 29 7673 1 2.83 2.7326 12.004 398 29 7675 1 2.70 2.6686 12.153 398 29 7676 1 2.82 2.8834 11.879 ## Starting information for simulation # 30 ## Starting information for simulation # 31 ## Starting information for simulation # 32 398 32 950 1 2.82 2.9049 10.737 ## Starting information for simulation # 33 ## Starting information for simulation # 34 ## Starting information for simulation # 35 398 35 9139 1 2.78 2.2200 11.918 ## Starting information for simulation # 36 398 36 3636 1 2.92 2.6506 8.355 398 36 5365 1 2.65 2.7710 7.850 398 36 5366 1 2.71 2.9901 8.216 398 36 5825 1 2.97 2.5224 9.877 398 36 5826 1 2.74 2.6765 9.214 398 36 5837 1 2.98 2.5471 9.589 398 36 6029 1 2.77 2.7147 9.123 398 36 6030 1 2.66 2.6931 8.505 398 36 6044 1 2.78 2.6184 9.655