# Bonding information for index 205 -- 0MA_13@O5 0MA_14@H2O 0MA_14@O2 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 ## Starting information for simulation # 2 205 2 25 1 2.99 1.8490 9.830 205 2 30 1 3.00 2.1309 11.314 ## Starting information for simulation # 3 ## Starting information for simulation # 4 205 4 1347 1 2.69 2.8560 11.744 205 4 2377 1 2.88 2.6659 9.310 205 4 2378 1 2.86 2.1448 9.809 205 4 2381 1 2.87 2.4868 9.521 ## Starting information for simulation # 5 205 5 45 1 2.99 2.0553 10.316 205 5 408 1 2.94 2.7437 10.641 205 5 411 1 2.98 3.0585 11.027 ## Starting information for simulation # 6 ## Starting information for simulation # 7 205 7 17 1 2.82 2.6988 10.276 205 7 20 1 2.92 2.4824 10.462 205 7 21 1 2.85 2.7485 10.646 ## Starting information for simulation # 8 ## Starting information for simulation # 9 ## Starting information for simulation # 10 205 10 5077 1 2.79 2.9531 10.219 ## Starting information for simulation # 11 ## Starting information for simulation # 12 205 12 2254 1 2.83 1.8419 7.719 205 12 2305 1 2.82 1.8584 8.873 205 12 2333 1 2.77 2.5403 7.830 205 12 2358 1 2.84 2.7092 8.796 205 12 2359 1 2.83 1.7583 8.362 205 12 2417 1 2.83 2.8365 7.908 205 12 2530 1 2.88 2.6579 6.945 ## Starting information for simulation # 13 ## Starting information for simulation # 14 205 14 3899 1 2.89 1.9176 8.529 205 14 3900 1 2.68 2.6872 8.170 ## Starting information for simulation # 15 ## Starting information for simulation # 16 205 16 82 1 2.79 2.5139 9.055 205 16 97 1 2.82 2.7584 8.065 205 16 451 1 2.63 2.8035 9.928 205 16 455 1 2.83 2.6496 9.089 205 16 456 1 2.93 2.0080 9.034 205 16 460 1 2.74 2.0221 8.749 205 16 465 1 2.70 2.5287 8.500 205 16 476 1 2.84 3.1051 9.119 205 16 480 1 2.90 2.6586 9.019 205 16 482 1 2.63 2.5477 9.092 205 16 841 1 2.71 2.7865 9.093 205 16 906 1 2.98 3.1089 9.114 205 16 908 1 2.78 2.6640 9.029 205 16 913 1 2.80 2.6018 9.124 205 16 915 1 2.93 2.9559 8.986 205 16 990 1 2.92 2.5799 8.356 205 16 991 1 2.58 3.0463 8.926 205 16 992 1 3.00 2.7014 9.269 205 16 1012 1 2.83 2.7026 8.478 205 16 1015 1 2.80 2.2986 8.452 205 16 1016 1 2.72 2.7049 8.424 205 16 1017 1 2.88 2.1758 8.353 205 16 1093 1 2.81 2.3547 8.598 205 16 1098 1 2.96 2.7244 8.836 205 16 1101 1 2.83 2.8670 8.430 205 16 1107 1 2.84 2.3456 9.982 205 16 1153 1 2.91 2.0409 9.069 205 16 1164 1 2.83 2.1410 8.057 205 16 1167 1 2.84 2.3295 7.773 205 16 1232 1 2.99 1.9234 8.667 205 16 1418 1 2.81 2.0280 9.280 205 16 1419 1 2.78 2.8014 9.864 205 16 1538 1 2.78 2.2777 6.635 205 16 1544 1 2.76 1.7804 6.421 205 16 1567 1 2.82 2.1948 6.420 205 16 1568 1 2.80 2.7213 6.388 205 16 1707 1 2.99 1.8584 6.469 205 16 1744 1 2.86 2.5267 6.465 ## Starting information for simulation # 17 ## Starting information for simulation # 18 205 18 223 1 2.65 2.8613 8.776 205 18 224 1 2.94 2.7117 8.690 205 18 228 1 2.88 2.1788 9.564 205 18 229 1 2.90 2.7314 8.185 205 18 233 1 2.83 2.8585 9.957 205 18 234 1 2.87 2.6228 9.000 205 18 239 1 2.92 2.9637 9.002 205 18 240 1 2.97 2.6221 9.091 205 18 241 1 2.86 3.0007 8.575 205 18 294 1 2.80 2.3252 8.119 205 18 314 1 2.73 3.0312 7.922 205 18 316 1 2.86 2.5809 8.978 205 18 317 1 2.69 2.8865 8.908 205 18 372 1 2.78 2.5487 8.477 205 18 387 1 2.82 2.4034 7.869 205 18 410 1 2.90 2.6706 8.634 205 18 496 1 2.69 2.4958 9.098 205 18 500 1 2.75 2.8743 8.463 205 18 504 1 2.83 2.6218 8.978 205 18 529 1 2.94 2.2511 9.625 205 18 530 1 2.97 2.8351 8.937 205 18 560 1 2.68 2.6966 9.007 205 18 562 1 2.75 3.0659 8.048 205 18 563 1 2.72 2.4061 9.331 205 18 564 1 2.86 2.3815 8.574 205 18 594 1 2.94 1.8668 8.725 ## Starting information for simulation # 19 ## Starting information for simulation # 20 205 20 16 1 2.92 2.1917 8.315 205 20 18 1 2.71 2.7707 9.350 205 20 39 1 2.93 2.4902 7.985 205 20 40 1 2.63 2.8290 8.087 205 20 145 1 2.73 2.6786 8.726 205 20 161 1 2.74 2.6183 8.720 205 20 199 1 2.96 2.5159 7.696 205 20 217 1 2.84 2.5308 8.943 205 20 242 1 2.81 2.7882 9.109 205 20 397 1 2.80 2.8494 8.498 205 20 398 1 2.90 2.7978 8.499 205 20 438 1 2.76 2.4596 8.446 205 20 439 1 2.84 2.8515 8.614 205 20 550 1 2.80 2.4799 8.355 205 20 561 1 2.83 2.6373 8.603 205 20 562 1 2.72 2.6853 7.847 205 20 577 1 2.67 2.4373 8.602 205 20 581 1 2.91 2.5043 8.392 205 20 594 1 2.97 2.3970 9.008 205 20 597 1 2.91 2.5088 8.855 205 20 598 1 2.87 2.3460 8.256 205 20 601 1 2.79 2.5908 8.678 205 20 608 1 2.76 2.5137 9.344 205 20 610 1 2.73 2.3297 8.968 205 20 611 1 2.93 2.4022 8.552 205 20 624 1 2.78 1.8582 8.587 205 20 629 1 2.92 2.4329 8.189 205 20 648 1 2.95 1.9044 7.714 205 20 658 1 2.81 2.4184 8.547 205 20 731 1 2.70 2.6293 7.795 205 20 732 1 2.58 2.7339 8.679 205 20 749 1 2.71 2.8853 7.771 205 20 760 1 2.66 2.5413 8.518 205 20 767 1 2.68 2.9126 9.140 205 20 772 1 2.71 2.7714 8.272 205 20 794 1 2.90 2.3985 8.342 205 20 799 1 2.61 2.4305 9.419 205 20 801 1 2.80 2.1738 8.535 205 20 809 1 2.78 2.8645 9.188 205 20 815 1 2.88 2.2285 9.396 205 20 816 1 2.82 2.5500 9.071 205 20 817 1 2.81 2.5199 9.697 205 20 830 1 2.95 2.7222 9.557 205 20 912 1 2.95 2.4061 9.027 205 20 918 1 2.96 2.6639 9.120 205 20 925 1 2.81 2.4790 9.358 205 20 936 1 2.83 2.8594 9.187 205 20 1079 1 2.96 2.9025 9.154 ## Starting information for simulation # 21 205 21 31 1 3.00 2.4463 6.787 205 21 45 1 2.90 2.7477 8.186 205 21 48 1 2.94 2.4186 8.232 205 21 51 1 2.98 2.2612 8.227 205 21 59 1 2.94 2.6303 8.704 205 21 64 1 2.98 1.9571 8.837 205 21 65 1 2.75 2.4674 8.447 205 21 89 1 2.64 2.5387 9.051 205 21 92 1 2.70 2.5718 8.053 205 21 94 1 2.81 1.9989 8.693 205 21 98 1 2.98 1.9761 8.685 205 21 186 1 2.62 2.4886 9.017 205 21 196 1 2.81 2.8816 8.451 205 21 204 1 2.76 2.2500 8.599 205 21 208 1 2.60 2.4642 8.641 205 21 216 1 2.76 2.8015 8.333 205 21 217 1 2.86 2.5244 8.482 205 21 218 1 2.62 2.9481 8.461 205 21 220 1 2.81 2.6553 7.576 205 21 221 1 2.73 2.9309 7.734 205 21 229 1 2.92 1.8255 9.166 205 21 230 1 2.70 2.9866 8.743 205 21 231 1 2.55 2.7492 8.536 205 21 233 1 2.85 2.7079 8.669 205 21 234 1 2.94 2.3894 8.682 205 21 235 1 2.91 2.6298 8.573 205 21 236 1 2.83 2.4348 9.627 205 21 237 1 2.93 2.7032 8.561 205 21 256 1 2.97 2.5643 8.790 205 21 258 1 2.83 2.2289 8.601 205 21 259 1 2.70 2.9423 8.630 205 21 278 1 2.84 2.4736 8.292 205 21 286 1 2.88 2.8137 9.216 205 21 287 1 2.84 2.3295 8.429 205 21 288 1 2.95 2.1704 7.912 205 21 301 1 2.87 2.8851 8.834 205 21 337 1 2.99 2.5711 8.421 205 21 351 1 2.93 2.8472 7.926 205 21 519 1 2.76 2.0044 8.768 205 21 520 1 2.67 2.7339 8.779 205 21 800 1 2.76 2.8211 8.150 205 21 1389 1 2.63 2.6460 8.604 205 21 1390 1 2.75 1.8412 9.373 205 21 2082 1 2.72 1.8268 8.265 205 21 2083 1 2.90 2.2066 8.133 205 21 3052 1 2.71 2.0760 8.880 205 21 3264 1 2.85 2.2748 8.586 205 21 6723 1 2.88 2.7200 9.326 205 21 6725 1 2.64 2.9396 10.059 205 21 6836 1 2.88 2.4382 9.916 205 21 7114 1 2.77 2.5322 9.493 205 21 7137 1 2.87 2.8890 8.642 205 21 7140 1 2.84 2.6329 8.778 205 21 7168 1 2.88 1.9387 9.753 205 21 7201 1 2.90 1.9168 8.204 205 21 7263 1 2.84 2.5087 9.732 205 21 7267 1 2.90 1.9346 9.450 205 21 7346 1 2.99 1.8765 9.980 205 21 7397 1 2.85 2.2502 9.481 205 21 7481 1 2.91 2.3260 9.424 205 21 7488 1 2.77 2.2254 9.714 205 21 7490 1 2.67 2.9206 9.808 205 21 7605 1 2.89 2.8616 8.222 205 21 7832 1 2.86 2.5620 9.776 205 21 7924 1 2.79 2.8390 8.247 205 21 7925 1 2.83 2.6975 8.623 205 21 7931 1 2.69 1.7775 9.561 205 21 7932 1 2.71 2.1933 9.409 205 21 7934 1 2.93 1.8433 9.060 205 21 8054 1 2.71 2.8081 9.892 205 21 8263 1 2.94 2.2630 9.428 205 21 8647 1 2.94 1.8067 7.789 205 21 8705 1 2.96 2.0525 6.853 205 21 8707 1 2.84 2.4138 7.607 205 21 9164 1 2.95 2.4742 8.097 205 21 9245 1 2.70 2.5502 7.923 205 21 9246 1 2.63 2.6334 8.160 ## Starting information for simulation # 22 ## Starting information for simulation # 23 ## Starting information for simulation # 24 205 24 6679 1 2.96 2.5323 11.973 ## Starting information for simulation # 25 205 25 4184 1 2.82 2.0348 10.724 ## Starting information for simulation # 26 205 26 214 1 2.63 2.9835 9.287 205 26 216 1 2.77 2.9112 8.824 205 26 218 1 2.85 2.7117 9.571 205 26 220 1 2.77 2.7652 9.010 205 26 221 1 2.98 2.8491 9.706 205 26 500 1 2.94 2.6915 11.433 205 26 501 1 2.86 2.4388 10.485 205 26 502 1 2.79 2.6897 9.346 205 26 509 1 2.91 1.7704 10.398 ## Starting information for simulation # 27 205 27 6241 1 2.91 2.1846 11.379 205 27 8664 1 2.76 2.0181 12.280 205 27 8688 1 2.86 2.1331 12.710 ## 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 ## Starting information for simulation # 33 ## Starting information for simulation # 34 ## Starting information for simulation # 35 ## Starting information for simulation # 36 205 36 5106 1 2.82 2.8921 10.977 205 36 5375 1 2.99 2.6035 8.813 205 36 5389 1 2.93 2.4285 8.666 205 36 5390 1 2.92 1.9885 8.987 205 36 5391 1 2.83 2.8354 8.028 205 36 5408 1 2.83 2.6720 7.698 205 36 5410 1 2.87 2.7421 8.118 205 36 5433 1 2.90 2.1535 9.441 205 36 5563 1 2.80 2.6476 9.316 205 36 5564 1 2.98 2.6484 9.872 205 36 5668 1 2.85 2.5245 10.444 205 36 5721 1 2.92 2.7806 11.023 205 36 5748 1 2.94 2.3577 10.302 205 36 5862 1 2.91 1.7981 9.334