# Bonding information for index 6 -- 0MA_12@O2 0MA_13@H6O 0MA_13@O6 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 ## Starting information for simulation # 2 ## Starting information for simulation # 3 6 3 3629 1 2.82 2.2327 11.180 6 3 3630 1 2.74 2.5973 11.256 6 3 3636 1 2.77 2.7853 11.325 6 3 3834 1 2.74 2.2167 11.568 6 3 3835 1 2.63 2.9984 12.492 6 3 3836 1 2.77 2.7824 12.056 6 3 3837 1 2.87 2.9228 11.700 6 3 3838 1 2.80 2.6551 11.742 6 3 3839 1 2.79 3.0644 11.706 6 3 3840 1 2.67 2.6896 11.415 6 3 3841 1 2.53 3.0470 11.687 6 3 3842 1 2.75 3.0076 11.557 6 3 3861 1 2.93 2.0788 11.052 6 3 3868 1 2.87 2.6519 11.118 6 3 3882 1 2.91 2.7642 11.112 6 3 3883 1 2.85 2.7185 10.655 6 3 3884 1 2.70 2.6313 10.686 6 3 5976 1 2.72 2.3098 10.769 6 3 5997 1 2.76 2.8463 10.192 6 3 5999 1 2.84 1.9270 10.329 6 3 6080 1 2.96 2.1998 9.863 6 3 6148 1 2.95 2.3709 10.238 6 3 6151 1 2.87 2.7665 9.524 6 3 6173 1 2.88 1.8402 9.618 6 3 6185 1 2.78 2.4618 9.501 6 3 6187 1 2.70 3.0928 9.869 6 3 6188 1 2.52 2.9264 9.963 6 3 6189 1 2.93 2.6683 9.708 6 3 6193 1 2.69 3.0201 10.853 6 3 6194 1 2.73 2.9041 10.930 6 3 6195 1 2.77 2.8212 10.535 6 3 6196 1 2.81 2.9580 10.397 6 3 6197 1 2.58 2.6023 10.667 6 3 6198 1 2.69 2.2514 10.428 6 3 6199 1 2.80 2.8546 10.589 6 3 6200 1 2.66 3.0201 10.857 6 3 6201 1 2.82 2.9411 11.375 6 3 6214 1 2.88 2.6218 10.748 6 3 7740 1 2.63 2.9400 9.040 6 3 8224 1 2.81 2.0419 8.185 6 3 8226 1 2.87 3.1236 8.260 6 3 8420 1 2.93 2.8440 10.564 6 3 8421 1 2.71 2.7596 10.411 6 3 8422 1 2.88 2.5427 10.581 6 3 8544 1 2.87 2.5514 10.668 6 3 8787 1 2.77 2.8043 8.906 6 3 8788 1 2.91 2.8835 8.774 6 3 8789 1 2.78 3.0409 9.256 6 3 8790 1 2.88 3.0284 9.113 6 3 8792 1 2.77 3.0203 9.466 6 3 8793 1 2.88 2.9506 9.512 6 3 8794 1 2.73 2.8954 9.167 ## Starting information for simulation # 4 6 4 9515 1 2.89 2.7566 10.777 ## 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 6 13 8566 1 2.81 2.9320 10.672 6 13 8569 1 2.94 2.9525 10.943 6 13 8584 1 2.65 3.0383 10.772 6 13 8585 1 2.78 2.8715 10.921 6 13 8665 1 2.91 1.7929 11.797 6 13 8825 1 2.85 2.8471 11.333 ## Starting information for simulation # 14 ## Starting information for simulation # 15 ## Starting information for simulation # 16 ## Starting information for simulation # 17 6 17 5819 1 2.93 2.6210 11.490 6 17 5981 1 2.73 3.0662 11.378 6 17 6150 1 2.84 2.9493 9.712 6 17 6151 1 2.90 3.0434 10.136 6 17 6152 1 2.79 2.7126 8.874 6 17 6153 1 2.70 2.7636 8.895 6 17 6161 1 2.94 1.7760 9.260 6 17 6162 1 2.84 2.2679 8.979 6 17 6163 1 2.88 2.3744 8.270 6 17 6164 1 2.82 2.7848 8.338 6 17 6165 1 2.84 3.0640 8.410 6 17 6166 1 2.83 2.6368 8.936 6 17 6169 1 2.89 2.9127 9.048 6 17 6790 1 2.91 3.0203 9.434 6 17 6996 1 2.77 2.3001 7.439 6 17 7040 1 2.77 3.0048 7.240 6 17 7041 1 2.88 2.9146 7.158 6 17 7075 1 2.80 2.2420 7.998 6 17 7076 1 2.75 2.4985 7.643 6 17 7077 1 2.65 2.5842 8.486 6 17 7078 1 2.84 2.6311 7.583 6 17 7079 1 2.71 3.0556 8.090 6 17 7080 1 2.84 2.9247 6.863 6 17 7082 1 2.85 2.9986 8.457 6 17 7083 1 2.78 2.9391 8.162 6 17 7084 1 2.72 2.8893 8.095 6 17 7085 1 2.65 3.0131 8.741 6 17 7086 1 2.79 2.7367 8.167 6 17 7087 1 2.80 2.5154 9.076 6 17 7089 1 2.89 2.6548 8.996 6 17 7095 1 2.68 2.8273 9.260 6 17 7096 1 2.66 2.5475 8.837 6 17 7097 1 2.92 3.0609 8.624 6 17 7098 1 2.98 2.9412 8.578 6 17 7099 1 2.59 2.8875 8.514 6 17 7100 1 2.78 3.0158 8.172 6 17 7107 1 2.99 2.5619 7.822 6 17 7109 1 2.86 1.9779 7.517 6 17 7112 1 2.93 2.2393 8.645 6 17 7547 1 3.00 2.6283 12.508 ## Starting information for simulation # 18 ## Starting information for simulation # 19 ## Starting information for simulation # 20 6 20 318 1 2.96 2.4020 8.896 6 20 5575 1 2.75 2.4770 9.658 6 20 5576 1 2.76 2.5321 10.302 ## Starting information for simulation # 21 6 21 9939 1 2.78 2.7718 12.444 ## Starting information for simulation # 22 6 22 1285 1 2.64 3.0087 11.267 6 22 1318 1 2.79 2.8932 12.637 6 22 1319 1 2.89 2.8913 12.180 6 22 1320 1 2.72 2.9667 12.266 6 22 1321 1 2.83 2.8368 12.182 6 22 1322 1 2.76 2.9801 12.036 6 22 1323 1 2.69 3.0251 12.367 6 22 1806 1 2.64 2.1565 12.782 6 22 1872 1 2.94 1.8500 12.504 6 22 1884 1 2.96 1.9600 11.804 6 22 1885 1 2.75 2.8676 12.075 6 22 1886 1 2.64 2.6641 12.260 6 22 1973 1 2.96 1.9240 12.627 6 22 1988 1 2.72 2.7945 11.823 6 22 2042 1 3.00 2.3554 12.499 6 22 2043 1 2.84 2.8413 12.542 6 22 2044 1 2.84 2.9570 12.390 6 22 2045 1 2.65 2.7913 12.504 6 22 2046 1 2.76 2.9451 11.959 6 22 2047 1 2.92 2.7131 12.529 6 22 2048 1 2.75 2.7291 11.982 6 22 2320 1 2.90 2.7252 13.139 6 22 2904 1 2.66 2.5444 11.151 6 22 2905 1 2.85 2.3406 11.275 6 22 2987 1 2.92 2.7659 11.727 6 22 3278 1 2.61 2.2382 12.070 6 22 3279 1 2.75 2.8388 12.055 6 22 3280 1 2.72 2.7937 11.717 6 22 3633 1 2.81 2.6541 10.930 6 22 3776 1 2.76 2.9140 9.953 6 22 3777 1 2.62 2.5903 10.432 6 22 3778 1 2.79 2.6343 10.131 6 22 3779 1 2.76 3.0557 10.481 6 22 3780 1 2.70 3.0661 10.663 6 22 3781 1 2.75 2.9924 10.270 6 22 3782 1 2.76 2.9595 10.375 6 22 3783 1 2.58 3.0531 10.671 6 22 3784 1 2.81 2.8752 10.635 6 22 3785 1 2.83 2.8989 10.374 6 22 3786 1 2.83 2.9608 10.601 6 22 3787 1 2.92 3.0618 10.340 6 22 3788 1 2.80 3.0488 10.709 6 22 3789 1 2.96 3.0550 10.432 6 22 3790 1 2.71 3.0539 10.298 6 22 3791 1 2.70 2.9498 10.318 6 22 3793 1 2.85 3.0163 10.523 6 22 3794 1 2.94 2.9006 10.433 6 22 3795 1 2.72 2.5547 10.601 6 22 3796 1 2.64 2.8487 10.797 6 22 3797 1 2.75 2.9379 10.615 6 22 3798 1 2.70 2.8674 10.987 6 22 3799 1 2.71 3.0136 10.282 6 22 3800 1 2.84 2.7830 10.325 6 22 3803 1 2.89 2.5682 10.241 6 22 3804 1 2.68 3.0020 10.219 6 22 3805 1 2.81 2.9051 10.158 6 22 3806 1 2.68 2.8834 10.234 6 22 3807 1 2.76 2.7315 10.464 6 22 3808 1 2.93 3.0002 9.854 6 22 3809 1 2.71 2.9536 10.428 6 22 3810 1 2.75 3.0015 10.907 6 22 3811 1 2.62 2.8839 11.353 6 22 3812 1 2.77 2.8802 10.624 ## Starting information for simulation # 23 ## Starting information for simulation # 24 6 24 9766 1 2.96 2.6898 10.849 ## Starting information for simulation # 25 6 25 6443 1 2.68 2.4639 11.148 6 25 9835 1 2.86 2.5636 11.462 6 25 9911 1 2.89 2.6602 10.470 6 25 9912 1 2.91 3.0272 11.348 6 25 9917 1 2.71 3.0266 11.005 6 25 9919 1 2.78 2.8651 11.378 6 25 9921 1 2.91 2.4008 12.122 6 25 9922 1 2.75 2.7715 12.190 6 25 9923 1 2.85 2.8213 11.468 6 25 9925 1 2.82 2.5328 11.628 6 25 9926 1 2.72 2.9482 10.775 6 25 9927 1 2.67 2.8035 11.299 ## Starting information for simulation # 26 ## Starting information for simulation # 27 6 27 4915 1 2.96 2.9042 11.106 ## Starting information for simulation # 28 6 28 1699 1 2.83 2.9729 12.323 6 28 1700 1 2.89 2.7766 12.917 6 28 1998 1 2.93 2.8114 11.963 6 28 1999 1 2.67 2.5037 12.528 6 28 2014 1 2.66 2.8667 12.468 6 28 2015 1 2.70 2.9853 12.665 6 28 2016 1 2.87 2.6527 12.435 6 28 2017 1 2.73 2.9372 12.486 6 28 2018 1 2.92 3.0100 12.539 6 28 2019 1 2.67 3.0197 12.314 6 28 2020 1 2.75 3.0464 11.994 6 28 2021 1 2.97 2.3417 12.328 6 28 2022 1 2.81 2.7747 12.195 6 28 2023 1 2.78 2.8673 11.836 6 28 2024 1 2.72 2.7458 12.162 6 28 2025 1 2.90 2.9443 11.808 6 28 2026 1 2.69 2.9167 12.146 6 28 2027 1 2.80 2.7985 12.300 6 28 2028 1 2.87 2.5104 11.492 6 28 2029 1 2.94 2.9784 11.315 6 28 2030 1 2.83 2.9170 11.750 6 28 2031 1 2.80 2.5368 11.793 6 28 2032 1 2.86 2.9066 11.992 6 28 2034 1 2.84 2.8464 11.624 6 28 2035 1 2.79 2.9079 11.926 6 28 2036 1 2.86 2.2539 11.735 6 28 2037 1 2.97 2.1751 12.131 6 28 2039 1 2.66 2.9828 12.061 6 28 2040 1 2.76 2.8604 13.018 6 28 2042 1 2.89 3.0168 12.524 6 28 2043 1 2.73 2.7216 12.799 6 28 2044 1 2.95 2.5745 12.698 6 28 2045 1 2.65 2.6704 12.385 6 28 2046 1 2.71 3.0803 12.174 6 28 2047 1 2.70 2.7559 12.751 6 28 2048 1 2.91 2.9207 12.131 6 28 2050 1 2.76 2.9631 12.105 6 28 2051 1 2.71 2.8664 11.897 6 28 2052 1 2.82 2.9402 12.177 6 28 2053 1 2.74 3.0394 12.237 6 28 2054 1 2.72 2.7311 12.119 6 28 2055 1 2.82 3.0411 12.038 6 28 2078 1 2.90 3.0361 12.260 6 28 2514 1 2.69 2.4048 13.111 6 28 2640 1 2.59 2.9700 12.643 6 28 2644 1 2.91 2.6138 12.306 6 28 2950 1 2.90 2.0417 12.403 6 28 3456 1 2.65 2.8967 12.705 6 28 4168 1 2.65 2.7532 10.437 6 28 4169 1 2.70 2.9266 10.500 6 28 4170 1 2.70 2.8986 10.527 6 28 4171 1 2.72 2.6935 10.688 6 28 4172 1 2.77 2.7040 10.584 6 28 4173 1 2.73 2.9315 10.860 6 28 4175 1 2.65 2.6939 11.173 6 28 4176 1 2.62 2.7083 11.141 6 28 4177 1 2.92 3.0095 10.707 6 28 4178 1 2.79 2.8727 9.776 6 28 4182 1 2.92 1.9773 10.287 6 28 4183 1 2.66 2.7417 10.973 6 28 4184 1 2.83 2.6965 10.988 6 28 4185 1 2.79 2.6777 10.462 6 28 4198 1 2.82 2.8157 9.748 6 28 4199 1 2.95 2.6793 10.378 6 28 4200 1 2.97 1.9376 9.219 6 28 4225 1 2.98 2.2996 10.197 6 28 4248 1 2.76 3.0078 10.267 6 28 4249 1 2.79 2.7949 10.538 6 28 4250 1 2.73 2.3134 10.348 6 28 4276 1 2.85 3.0276 11.134 6 28 4277 1 2.92 2.1259 10.779 6 28 4336 1 2.79 2.9580 10.996 6 28 4338 1 2.60 2.9450 10.297 6 28 4339 1 2.91 2.3801 9.321 6 28 4340 1 2.94 2.9212 9.675 6 28 4343 1 2.87 2.8313 9.774 6 28 4345 1 2.60 2.8492 9.598 6 28 4346 1 2.76 2.9614 10.752 6 28 4347 1 2.78 2.8616 10.997 6 28 4351 1 2.73 2.4926 11.064 6 28 4353 1 2.94 3.0091 11.259 6 28 4354 1 2.75 2.7008 10.454 6 28 4355 1 2.74 2.7598 11.342 6 28 4357 1 2.74 2.8169 11.363 6 28 4358 1 2.73 2.9982 11.166 6 28 4359 1 2.80 3.0404 11.635 6 28 4360 1 2.76 2.8885 11.677 6 28 4361 1 2.77 2.8729 10.730 6 28 4362 1 2.73 2.7924 11.319 6 28 4363 1 2.86 2.6371 11.018 6 28 4364 1 2.95 2.6247 11.381 6 28 4514 1 2.82 2.8316 10.699 6 28 4519 1 2.97 2.4579 10.861 6 28 4526 1 2.91 2.9338 10.925 6 28 4529 1 2.88 2.5502 10.344 6 28 4530 1 2.88 2.6950 10.077 6 28 4531 1 2.73 2.9258 10.040 6 28 4532 1 2.66 2.8803 10.317 6 28 4533 1 2.63 2.9805 9.917 6 28 4534 1 2.78 2.5048 9.873 6 28 4535 1 2.69 2.5065 9.723 6 28 4537 1 2.56 2.9788 10.557 6 28 4551 1 2.98 2.7831 11.061 6 28 4554 1 2.77 2.9307 10.761 6 28 4555 1 2.67 2.8640 10.997 6 28 4573 1 2.97 2.2601 9.625 6 28 4595 1 2.75 2.5403 10.935 6 28 4597 1 2.70 2.6339 10.910 6 28 4598 1 2.68 2.7256 11.241 6 28 5096 1 2.68 2.4690 10.730 6 28 5292 1 2.79 2.9734 10.387 6 28 5293 1 2.83 3.0278 10.634 6 28 5294 1 2.79 2.9766 10.351 6 28 5295 1 2.68 3.0667 11.084 6 28 5296 1 2.74 2.6536 9.776 6 28 5297 1 2.82 3.0508 10.761 6 28 5298 1 2.83 2.6842 10.733 6 28 5299 1 2.84 2.8484 11.028 6 28 5300 1 2.75 3.0807 11.259 6 28 5302 1 2.75 2.9409 10.659 6 28 5303 1 2.88 2.7857 11.225 6 28 5304 1 2.63 2.5358 10.917 6 28 5305 1 2.69 2.9748 11.052 6 28 5308 1 2.85 2.9436 10.760 6 28 5309 1 2.78 2.6923 11.023 6 28 5310 1 2.75 2.5654 10.265 6 28 5311 1 2.94 2.7832 11.027 6 28 5312 1 2.78 3.0877 11.034 6 28 5313 1 2.79 2.8231 10.926 6 28 5314 1 2.95 2.7044 10.709 6 28 5315 1 2.93 2.8862 10.460 6 28 5316 1 2.74 2.7769 11.062 6 28 5317 1 2.99 2.4186 10.987 6 28 5318 1 2.67 2.5217 11.095 6 28 5319 1 2.74 2.4437 10.622 6 28 5320 1 2.86 2.7157 11.470 6 28 5321 1 2.57 2.8941 10.626 6 28 5322 1 2.67 2.7768 11.691 6 28 5323 1 2.87 2.7394 11.371 6 28 5324 1 2.60 2.9464 11.371 6 28 5325 1 2.82 3.0664 10.759 6 28 5329 1 2.70 3.0226 11.085 6 28 5330 1 2.77 2.9256 10.822 6 28 5331 1 2.89 2.9469 10.943 6 28 5332 1 2.95 2.3964 10.598 6 28 5333 1 2.76 2.7198 11.111 6 28 5334 1 2.95 2.9925 11.087 6 28 5335 1 2.57 2.9360 11.184 6 28 5336 1 2.80 2.9599 11.264 6 28 5337 1 2.67 3.0120 11.513 6 28 5338 1 2.82 2.7633 11.587 6 28 5339 1 2.71 2.8164 10.906 6 28 5340 1 2.77 3.0993 10.863 6 28 5341 1 2.69 3.0833 11.191 6 28 5369 1 2.58 2.6108 12.092 6 28 5370 1 2.72 2.9241 11.996 6 28 5371 1 2.71 2.7962 11.429 6 28 5372 1 2.94 2.7534 11.142 6 28 5373 1 2.82 2.7954 11.463 6 28 5374 1 2.77 2.7621 10.899 6 28 5375 1 2.94 2.9945 11.468 6 28 5376 1 2.73 3.0072 11.455 6 28 5377 1 2.72 2.7719 11.290 6 28 5378 1 2.68 2.7669 11.657 6 28 5381 1 2.77 1.8638 11.754 6 28 5382 1 2.87 2.6724 11.424 6 28 5383 1 2.78 2.7746 11.791 6 28 5385 1 2.69 3.0092 11.525 6 28 5386 1 2.93 2.8186 12.002 6 28 5387 1 2.73 2.9241 11.658 6 28 5562 1 2.98 2.4613 11.210 6 28 5567 1 2.87 2.1823 11.408 6 28 5677 1 2.72 3.0010 11.772 6 28 5679 1 2.59 2.9087 11.307 6 28 5680 1 2.82 2.4469 11.516 6 28 5681 1 2.74 2.9239 11.335 6 28 5683 1 2.70 2.5343 11.027 6 28 5684 1 2.73 2.7596 10.856 6 28 5685 1 2.79 2.4050 11.507 6 28 5692 1 2.92 2.2299 11.820 6 28 5929 1 2.72 2.9331 11.549 6 28 5930 1 2.84 2.9901 10.835 6 28 5931 1 2.79 2.7817 11.374 6 28 5932 1 2.89 2.8680 11.028 6 28 5933 1 2.76 2.6775 11.778 6 28 5934 1 2.63 2.9212 10.839 6 28 5935 1 2.71 2.9380 11.691 6 28 5936 1 2.77 2.9720 11.152 6 28 5937 1 2.78 2.7837 11.247 6 28 5938 1 2.77 2.6158 11.416 6 28 5939 1 2.76 2.9062 11.833 6 28 5940 1 2.64 2.9987 10.726 6 28 5941 1 2.74 3.0912 11.188 6 28 5942 1 2.95 2.8804 10.992 6 28 5943 1 2.88 2.8141 11.560 6 28 5944 1 2.88 2.9859 11.456 6 28 5945 1 2.66 3.0254 10.861 6 28 5946 1 2.85 2.8318 10.603 6 28 5947 1 2.90 2.9008 10.858 6 28 5966 1 2.78 2.7801 11.180 6 28 5973 1 2.77 2.6581 10.617 6 28 5976 1 2.73 2.7689 10.823 6 28 6022 1 2.63 2.8776 11.597 6 28 6023 1 2.88 2.8526 11.928 6 28 6125 1 2.94 3.0617 11.556 6 28 6749 1 2.90 2.7750 10.675 6 28 6855 1 2.90 2.6417 12.106 6 28 6856 1 2.76 2.8372 11.688 6 28 6857 1 2.71 3.0919 11.360 6 28 6858 1 2.89 2.7397 11.648 6 28 7004 1 2.99 2.6978 10.661 6 28 7015 1 2.80 2.7916 9.415 6 28 7270 1 2.76 2.8954 9.568 6 28 7271 1 2.67 2.9656 9.754 6 28 7274 1 2.90 2.7471 9.488 6 28 8137 1 2.83 2.7743 10.581 6 28 8165 1 2.90 2.4435 11.310 6 28 8178 1 2.63 2.8909 11.113 6 28 8242 1 2.81 2.8883 12.619 6 28 8243 1 2.82 2.7767 12.816 6 28 8319 1 2.98 2.2491 12.150 ## Starting information for simulation # 29 6 29 9133 1 2.89 2.8976 11.751 6 29 9134 1 2.60 2.6311 11.380 6 29 9135 1 2.70 2.7502 11.243 6 29 9136 1 2.72 3.0298 11.274 6 29 9137 1 2.57 2.9986 11.274 6 29 9138 1 2.89 2.8521 11.134 6 29 9139 1 2.65 2.9410 11.401 6 29 9140 1 2.79 2.7699 11.582 6 29 9145 1 2.93 2.5147 11.225 6 29 9169 1 2.77 2.6899 11.424 6 29 9699 1 2.88 2.2594 13.115 6 29 9748 1 2.80 2.3855 13.387 6 29 9749 1 2.89 2.9399 13.037 ## Starting information for simulation # 30 6 30 4796 1 2.79 2.6332 10.802 ## Starting information for simulation # 31 ## Starting information for simulation # 32 6 32 8615 1 2.60 1.7517 13.007 ## Starting information for simulation # 33 6 33 6390 1 2.76 2.7865 10.351 6 33 6391 1 2.70 2.8869 10.591 6 33 6392 1 2.76 2.9275 10.307 ## Starting information for simulation # 34 ## Starting information for simulation # 35 ## Starting information for simulation # 36