# Bonding information for index 161 -- 0MA_13@O3 0MA_15@H4O 0MA_15@O4 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 ## Starting information for simulation # 2 ## Starting information for simulation # 3 161 3 7597 1 2.97 1.9292 7.866 161 3 8363 1 2.96 1.7767 7.865 ## Starting information for simulation # 4 161 4 12 1 2.83 1.8592 13.243 161 4 1059 1 2.78 2.7098 12.141 161 4 1061 1 2.56 2.9544 12.742 161 4 1062 1 2.73 2.7375 13.289 161 4 1098 1 2.90 2.7258 14.058 161 4 1135 1 2.79 3.0649 11.509 161 4 1136 1 2.71 2.5502 10.885 161 4 1147 1 2.88 2.8830 10.853 161 4 1825 1 2.87 2.9839 12.026 161 4 1826 1 2.71 2.4430 11.831 161 4 1827 1 2.70 2.5300 11.886 161 4 1828 1 2.73 3.1070 11.794 161 4 1962 1 2.79 1.9803 11.605 161 4 2538 1 2.90 1.8477 12.087 161 4 2905 1 2.75 1.7990 12.261 161 4 3011 1 2.83 1.9816 11.680 161 4 3068 1 2.81 2.7677 11.074 161 4 3070 1 2.84 3.0710 11.734 161 4 3074 1 2.72 2.8445 11.953 161 4 6678 1 2.97 2.9101 10.944 161 4 8451 1 2.87 2.8626 11.327 161 4 8452 1 2.69 2.9347 11.159 161 4 8453 1 2.84 2.8125 11.351 161 4 8454 1 2.75 2.9286 11.108 161 4 8455 1 2.89 2.8168 10.886 161 4 8456 1 2.84 2.5593 10.866 161 4 8485 1 2.79 3.0596 11.441 161 4 8689 1 2.84 2.2264 12.347 161 4 8694 1 2.95 1.7543 12.256 161 4 8711 1 2.59 2.7079 11.568 161 4 8712 1 2.81 3.0687 11.296 161 4 9366 1 2.81 2.2568 11.137 161 4 9367 1 2.78 2.0358 11.897 161 4 9461 1 2.78 2.6786 11.131 161 4 9665 1 2.81 3.0507 11.377 ## Starting information for simulation # 5 ## Starting information for simulation # 6 ## Starting information for simulation # 7 161 7 4536 1 2.95 2.5793 13.064 161 7 4540 1 2.89 2.9967 13.234 161 7 4798 1 2.70 2.7963 12.884 ## Starting information for simulation # 8 ## Starting information for simulation # 9 ## Starting information for simulation # 10 161 10 4174 1 2.66 2.9418 11.387 161 10 4175 1 2.69 2.7854 11.329 161 10 4177 1 2.87 3.1161 11.485 161 10 4180 1 2.80 2.9013 11.807 161 10 4181 1 2.77 2.9411 11.546 161 10 4182 1 2.65 2.9935 11.199 161 10 4183 1 2.68 2.9056 11.600 161 10 4184 1 2.65 3.1060 11.291 161 10 4185 1 2.69 3.0812 11.219 161 10 4458 1 2.82 1.9655 11.681 161 10 4639 1 2.94 1.8418 11.618 161 10 4775 1 2.79 2.5900 10.561 161 10 4809 1 2.64 2.6093 10.942 161 10 4810 1 2.60 2.6356 10.912 161 10 4811 1 2.59 2.9649 10.853 161 10 4812 1 2.71 2.9125 10.673 161 10 4813 1 2.78 2.8112 10.857 161 10 4814 1 2.84 2.9745 10.847 161 10 4815 1 2.72 2.9586 10.789 161 10 4816 1 2.81 2.9265 10.958 161 10 4870 1 2.96 3.0199 10.802 161 10 4871 1 2.67 3.0332 10.960 161 10 4872 1 2.76 2.7498 11.435 161 10 4873 1 2.73 2.9177 11.532 161 10 4874 1 2.80 2.5362 11.491 161 10 4875 1 2.82 2.7544 11.295 161 10 4876 1 2.79 2.8211 11.324 161 10 5331 1 2.94 2.6047 11.303 161 10 5359 1 2.98 1.8434 11.690 161 10 5568 1 2.73 3.0446 11.153 161 10 5569 1 2.76 2.8055 11.377 161 10 5717 1 2.78 2.9750 10.414 161 10 5718 1 2.74 2.7116 11.049 161 10 5723 1 2.88 2.8984 11.354 161 10 5724 1 2.72 2.7457 11.191 161 10 6275 1 2.66 2.7977 11.314 161 10 6454 1 2.96 1.7655 12.153 161 10 6474 1 2.83 2.0698 11.741 161 10 6487 1 2.92 1.7667 11.584 161 10 6695 1 2.72 2.8199 11.143 161 10 6993 1 2.66 2.4969 11.885 161 10 7030 1 2.93 2.6677 11.203 ## Starting information for simulation # 11 161 11 54 1 2.65 2.8593 12.043 161 11 75 1 2.69 2.0461 12.814 161 11 105 1 2.99 2.6034 13.079 161 11 106 1 2.67 3.0413 12.523 161 11 107 1 2.85 2.7546 12.376 161 11 108 1 2.89 2.8029 13.065 161 11 109 1 2.62 3.0016 12.837 161 11 110 1 2.71 2.8845 12.910 161 11 136 1 2.79 2.8722 12.638 161 11 137 1 2.96 3.0447 11.886 161 11 138 1 2.79 2.8919 12.283 161 11 155 1 2.74 2.8556 12.010 161 11 184 1 2.89 2.6007 12.885 161 11 187 1 2.86 2.8395 12.533 161 11 188 1 2.67 2.7548 12.950 161 11 246 1 2.85 3.0842 12.696 161 11 278 1 2.94 2.6922 12.249 161 11 279 1 2.90 2.7194 12.046 161 11 292 1 2.85 2.7353 12.756 161 11 293 1 2.78 2.7653 12.663 161 11 294 1 2.86 3.0418 12.168 161 11 295 1 2.89 2.6230 12.784 161 11 297 1 2.81 2.8770 12.817 161 11 570 1 2.83 3.0108 12.016 161 11 571 1 2.62 2.8264 11.716 161 11 572 1 2.73 3.0054 11.457 161 11 573 1 2.66 2.8407 12.287 161 11 574 1 2.71 2.9881 11.673 161 11 575 1 2.98 2.3983 11.930 161 11 576 1 2.75 2.8289 12.127 161 11 577 1 2.95 2.5896 11.859 161 11 578 1 2.66 2.9555 12.138 161 11 580 1 2.72 2.7237 12.137 161 11 581 1 2.66 2.8516 12.264 161 11 582 1 2.73 3.0692 11.901 161 11 584 1 2.69 2.8052 11.982 161 11 585 1 2.75 2.7803 11.809 161 11 586 1 2.64 2.9655 12.085 161 11 589 1 2.66 2.8543 12.031 161 11 590 1 2.76 2.7155 12.100 161 11 591 1 2.71 2.9327 12.358 161 11 592 1 2.84 2.9167 12.197 161 11 593 1 2.82 2.6476 12.028 161 11 672 1 2.83 2.6568 12.616 161 11 674 1 2.89 1.9212 12.322 161 11 676 1 2.90 2.1602 12.381 161 11 682 1 2.64 2.9705 12.307 161 11 683 1 2.69 2.8473 12.498 161 11 684 1 2.91 2.4517 12.189 161 11 792 1 2.68 2.8805 12.228 161 11 793 1 2.88 2.7006 11.748 161 11 794 1 2.71 2.9100 11.482 161 11 836 1 2.63 2.7826 12.044 161 11 837 1 2.95 2.6582 12.097 161 11 838 1 2.74 2.7991 12.286 161 11 839 1 2.77 2.5727 12.158 161 11 840 1 2.59 2.8109 12.317 161 11 846 1 2.77 3.0733 12.648 161 11 847 1 2.76 2.7337 12.773 161 11 848 1 2.97 2.8965 12.388 161 11 849 1 2.77 2.9008 12.321 161 11 850 1 2.76 2.9834 12.007 161 11 1083 1 2.69 2.7749 13.195 161 11 1085 1 2.88 2.2146 13.260 161 11 1089 1 2.57 2.6639 12.945 161 11 1125 1 3.00 1.9170 12.199 161 11 1133 1 2.79 2.0832 12.772 161 11 1331 1 2.68 2.3579 12.325 161 11 1332 1 2.65 2.1981 12.845 161 11 1353 1 2.85 2.8906 11.939 161 11 1634 1 2.60 2.7313 12.140 161 11 1635 1 2.71 2.9891 11.825 161 11 1636 1 2.75 3.0371 12.019 161 11 1637 1 2.87 2.6456 11.890 161 11 1638 1 2.69 2.8786 11.200 161 11 1639 1 2.81 2.9871 11.800 161 11 1640 1 2.99 2.7275 12.299 161 11 1641 1 2.94 2.7398 11.408 161 11 1642 1 2.76 3.0278 11.656 161 11 1643 1 2.94 2.4282 12.196 161 11 1644 1 2.60 3.0243 11.889 161 11 1645 1 2.93 2.9020 11.770 161 11 1646 1 2.75 2.8435 12.117 161 11 1647 1 2.70 3.0350 12.033 161 11 1648 1 2.87 3.0101 11.644 161 11 1651 1 2.95 2.9757 12.023 161 11 1652 1 2.68 2.8304 11.571 161 11 1653 1 2.79 2.8978 11.790 161 11 1654 1 2.85 2.8382 11.659 161 11 1655 1 2.58 2.9415 12.000 161 11 1656 1 2.88 2.6453 11.947 161 11 1657 1 2.67 2.8441 11.542 161 11 1658 1 2.64 2.9938 11.489 161 11 1659 1 2.79 3.0531 11.564 161 11 1660 1 2.78 2.8737 11.823 161 11 1661 1 2.74 2.7506 11.439 161 11 1662 1 2.73 3.0476 11.856 161 11 1663 1 2.75 2.9000 12.249 161 11 1664 1 2.78 2.8922 12.320 161 11 1666 1 2.74 2.7818 12.173 161 11 1669 1 2.81 2.8242 12.406 161 11 1670 1 2.92 3.0741 12.057 161 11 1671 1 2.76 2.7864 12.109 161 11 1672 1 2.63 2.9446 11.761 161 11 1673 1 2.81 2.7995 12.028 161 11 1674 1 2.96 3.0766 11.922 161 11 1692 1 2.65 2.4284 12.938 161 11 1693 1 2.74 2.8320 12.046 161 11 1694 1 2.84 2.8099 11.654 161 11 1695 1 2.95 2.6138 12.047 161 11 6486 1 2.79 2.2105 13.127 161 11 6581 1 2.74 2.4336 12.857 ## Starting information for simulation # 12 ## Starting information for simulation # 13 161 13 5937 1 2.76 2.1864 11.634 161 13 5940 1 2.64 2.8037 11.355 161 13 5976 1 2.85 2.5893 12.104 161 13 5977 1 2.81 3.0645 11.668 161 13 5978 1 2.66 2.9622 12.019 161 13 5979 1 2.93 2.8636 11.712 161 13 5983 1 2.75 2.8566 12.208 161 13 5984 1 2.67 2.9120 11.861 161 13 5985 1 2.69 2.6392 12.201 161 13 5986 1 2.71 3.0951 12.215 161 13 5988 1 2.71 2.8439 11.771 161 13 5990 1 2.61 2.9083 11.764 161 13 6160 1 3.00 1.8780 11.415 161 13 6212 1 2.92 2.1142 11.963 161 13 6259 1 2.65 2.8366 11.049 161 13 6616 1 2.83 2.4239 11.798 161 13 6617 1 2.80 2.4587 11.394 161 13 6621 1 2.82 2.6737 12.170 161 13 6685 1 2.74 2.6227 12.476 161 13 6686 1 2.70 3.0238 12.573 161 13 6687 1 2.70 2.9425 12.656 161 13 6688 1 2.92 2.8478 12.614 161 13 6761 1 2.88 2.1372 12.218 161 13 6762 1 2.93 2.9564 11.632 161 13 6855 1 2.84 2.1920 11.699 161 13 6919 1 2.64 2.8244 11.211 161 13 7598 1 2.72 1.9871 11.087 161 13 7676 1 2.80 2.8124 10.688 161 13 7704 1 2.83 2.7683 11.925 161 13 7714 1 2.88 2.9470 11.490 161 13 7771 1 2.92 1.8294 11.508 161 13 7772 1 2.94 2.1557 11.225 161 13 7839 1 2.83 2.4966 11.492 161 13 7840 1 2.63 2.8627 11.211 161 13 7841 1 2.74 3.0514 11.810 161 13 7842 1 2.78 2.9293 11.619 161 13 7887 1 2.72 2.6147 11.670 161 13 8238 1 2.63 2.6679 11.680 161 13 8239 1 2.65 3.0108 11.506 161 13 8432 1 2.97 2.5803 11.886 161 13 8476 1 2.98 2.4440 11.668 161 13 8528 1 2.90 1.7700 11.206 161 13 8562 1 2.79 2.5307 10.779 161 13 8566 1 2.77 2.8664 10.672 161 13 8567 1 2.79 2.9742 10.788 161 13 8568 1 2.88 3.0012 10.867 161 13 8570 1 2.75 2.6229 10.973 161 13 8571 1 2.93 2.3710 10.628 161 13 8572 1 2.70 3.1309 10.174 161 13 8573 1 2.78 2.8777 10.767 161 13 8574 1 2.84 3.0050 11.417 161 13 8575 1 2.89 2.5700 10.863 161 13 8576 1 2.87 2.7494 11.018 161 13 8577 1 2.96 2.5505 10.612 161 13 8578 1 2.74 2.9871 10.911 161 13 8579 1 2.81 3.1213 10.388 161 13 8645 1 2.79 2.1946 10.786 161 13 8673 1 2.89 2.9120 10.605 161 13 8692 1 2.94 3.0261 10.557 161 13 8717 1 2.82 2.5070 11.167 161 13 8734 1 2.61 2.8552 11.369 161 13 8735 1 2.82 3.0165 10.617 161 13 8760 1 2.91 2.7466 11.189 161 13 8761 1 2.86 1.8709 11.244 161 13 8787 1 2.80 3.0610 10.974 161 13 8788 1 2.73 2.9540 11.101 161 13 8789 1 2.84 2.9066 11.346 161 13 8790 1 2.80 2.9635 11.268 161 13 8934 1 2.75 3.0094 10.888 161 13 8935 1 2.74 3.0514 11.045 161 13 8989 1 2.96 1.8014 11.403 161 13 9107 1 2.82 1.7620 11.650 161 13 9109 1 2.93 1.8251 11.992 161 13 9115 1 2.96 2.1108 11.837 ## Starting information for simulation # 14 ## Starting information for simulation # 15 161 15 231 1 2.77 2.9871 11.806 161 15 232 1 2.83 2.9190 11.860 161 15 233 1 2.82 2.5610 11.711 161 15 234 1 2.87 3.0223 11.168 161 15 235 1 2.62 2.7580 11.032 161 15 236 1 2.73 3.0606 10.760 161 15 237 1 2.62 2.9182 10.617 161 15 238 1 2.75 2.5425 11.188 161 15 239 1 2.74 2.4763 10.855 161 15 240 1 2.73 3.1046 11.566 161 15 241 1 2.84 2.7224 10.822 161 15 247 1 2.86 3.0319 11.741 161 15 248 1 2.63 3.0495 11.722 161 15 262 1 2.86 2.6620 11.332 161 15 263 1 2.95 2.8499 11.325 161 15 264 1 2.73 2.7878 11.500 161 15 267 1 2.93 2.8904 11.479 161 15 881 1 2.65 3.0352 11.230 ## Starting information for simulation # 16 ## Starting information for simulation # 17 ## Starting information for simulation # 18 161 18 6938 1 2.77 2.4105 13.328 ## Starting information for simulation # 19 ## Starting information for simulation # 20 ## Starting information for simulation # 21 ## Starting information for simulation # 22 ## Starting information for simulation # 23 ## Starting information for simulation # 24 161 24 3773 1 2.70 2.6881 11.954 161 24 3823 1 2.96 2.8135 11.042 161 24 3824 1 2.90 2.9763 11.841 161 24 3910 1 2.90 2.9985 10.621 161 24 3939 1 2.65 2.7033 11.193 161 24 3941 1 2.90 2.5110 11.564 161 24 3943 1 2.66 2.5179 11.289 161 24 3944 1 2.74 2.8366 10.860 161 24 3945 1 2.80 3.0583 11.168 161 24 3946 1 2.79 2.9551 10.542 161 24 3947 1 2.75 2.9684 11.632 161 24 3948 1 2.97 2.7620 11.609 161 24 3949 1 2.91 3.0246 11.492 161 24 3950 1 2.76 2.6833 11.270 161 24 3952 1 2.75 2.9282 11.268 161 24 3953 1 2.75 2.9582 11.075 161 24 3954 1 2.80 2.9022 10.349 161 24 3956 1 2.77 3.0418 11.850 161 24 3957 1 2.94 2.8128 11.080 161 24 3958 1 2.64 2.7544 10.981 161 24 3959 1 2.66 3.0579 11.195 161 24 3960 1 2.63 2.2304 11.737 161 24 4307 1 2.94 1.8039 12.020 161 24 4310 1 2.58 2.6918 11.720 161 24 4341 1 2.80 3.0760 11.425 161 24 4342 1 2.94 3.0441 11.423 161 24 4343 1 2.74 2.9387 11.765 161 24 4344 1 2.75 2.7775 11.433 161 24 4345 1 2.84 2.7776 11.364 161 24 4346 1 2.83 2.8392 11.752 161 24 4348 1 2.85 2.7747 11.763 161 24 4349 1 2.87 3.0419 11.312 161 24 4358 1 2.58 2.9099 11.124 161 24 4359 1 2.69 2.8829 11.234 161 24 4371 1 2.77 2.7703 11.094 161 24 4383 1 2.98 2.6089 11.825 161 24 4407 1 2.79 3.0196 11.948 161 24 4412 1 2.91 2.9020 10.845 ## Starting information for simulation # 25 ## Starting information for simulation # 26 161 26 1391 1 2.65 2.4613 7.065 161 26 1392 1 2.82 2.7045 7.166 161 26 1534 1 2.64 2.7140 7.372 161 26 1560 1 2.64 2.8946 7.929 161 26 1561 1 2.81 2.4872 7.388 161 26 1624 1 2.62 2.5092 6.502 161 26 1676 1 2.94 2.7770 5.044 161 26 1677 1 2.95 2.4064 6.381 161 26 1680 1 2.80 2.7994 6.704 161 26 1681 1 2.98 2.7444 6.185 161 26 1686 1 2.99 2.6586 6.764 161 26 1708 1 2.91 2.1989 5.765 161 26 1720 1 2.93 1.8191 6.010 161 26 1722 1 2.99 2.6551 6.649 161 26 1723 1 2.85 2.6825 7.375 161 26 1759 1 2.77 2.4327 6.403 161 26 1771 1 2.69 2.6479 6.668 161 26 1772 1 2.93 1.8053 6.447 161 26 1801 1 2.76 2.7011 7.355 161 26 1809 1 2.96 2.0284 6.683 161 26 1815 1 2.84 2.5663 7.124 161 26 1816 1 2.72 2.9484 6.510 161 26 1861 1 2.74 2.2061 6.534 161 26 1879 1 2.96 2.2494 6.110 161 26 1917 1 2.86 2.3115 7.554 161 26 1960 1 2.97 1.8049 6.718 161 26 1990 1 2.96 1.9653 7.210 161 26 8695 1 2.97 1.8322 11.482 161 26 8704 1 2.62 2.9378 10.696 161 26 9820 1 2.82 1.9400 10.410 161 26 9826 1 2.85 2.6047 10.422 161 26 9828 1 2.66 2.9421 9.932 ## Starting information for simulation # 27 161 27 73 1 2.79 2.9027 12.413 161 27 75 1 2.65 2.2701 12.978 161 27 76 1 2.65 3.0917 13.423 161 27 77 1 2.93 2.4233 13.019 161 27 82 1 2.87 2.6497 13.200 161 27 87 1 2.87 2.3108 12.865 161 27 657 1 2.83 2.0694 11.407 161 27 889 1 2.86 2.7574 11.520 161 27 891 1 2.89 2.5070 11.962 161 27 896 1 2.76 1.7917 11.905 161 27 898 1 2.90 1.8607 12.854 161 27 995 1 2.85 2.2163 12.721 161 27 996 1 2.77 2.4675 12.318 161 27 998 1 2.83 2.6595 12.359 161 27 999 1 2.66 2.5277 12.602 161 27 1008 1 2.90 1.9840 12.275 161 27 1015 1 2.98 2.5746 12.981 161 27 1018 1 3.00 2.4111 12.474 161 27 1030 1 2.76 2.4758 12.415 161 27 1031 1 2.77 2.5213 12.461 161 27 1035 1 2.80 2.3278 11.862 161 27 1039 1 2.90 2.1959 12.009 161 27 1426 1 2.68 2.9245 11.488 161 27 1466 1 2.70 2.5752 11.240 161 27 1467 1 2.92 2.6526 11.434 161 27 1468 1 2.75 2.9979 11.468 161 27 1469 1 2.79 2.5088 11.302 161 27 1522 1 2.82 3.0839 11.489 161 27 1523 1 2.77 2.7559 11.833 161 27 1525 1 2.77 2.7786 11.670 161 27 1526 1 2.96 2.9707 11.215 161 27 1527 1 3.00 2.5654 11.712 161 27 1528 1 2.77 2.8926 11.622 161 27 1529 1 2.76 2.6886 11.577 161 27 1530 1 2.60 2.7621 11.779 161 27 1531 1 2.81 3.0690 10.758 161 27 1532 1 2.69 2.8294 11.206 161 27 1534 1 2.83 3.1220 11.382 161 27 1535 1 2.78 2.5929 11.535 161 27 1536 1 2.86 2.5166 11.935 161 27 1537 1 2.79 3.0259 11.933 161 27 1538 1 2.79 2.8035 12.057 161 27 1539 1 2.70 3.0389 11.372 161 27 1540 1 2.98 2.6285 11.641 161 27 1541 1 2.81 2.6761 12.006 161 27 1542 1 2.76 2.8329 11.264 161 27 1543 1 2.59 2.7959 11.683 161 27 1729 1 2.86 2.2540 11.667 161 27 1799 1 2.83 1.9945 11.815 161 27 2067 1 2.90 2.0766 12.160 161 27 2112 1 2.88 2.2078 12.559 161 27 2491 1 2.87 2.0333 12.226 161 27 2684 1 2.91 1.8420 12.449 161 27 2687 1 2.76 2.4267 12.470 161 27 2737 1 3.00 2.2107 12.671 161 27 3059 1 2.73 2.6953 11.971 161 27 4568 1 2.63 2.8180 11.761 161 27 4954 1 2.72 2.6531 10.939 161 27 5481 1 2.78 2.7257 11.880 161 27 5971 1 2.98 3.0679 11.776 ## 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 # 33 161 33 12 1 2.83 1.8592 13.243 ## Starting information for simulation # 34 ## Starting information for simulation # 35 161 35 361 1 2.69 2.7285 13.177 161 35 362 1 2.72 2.8538 12.411 161 35 365 1 2.86 2.8154 12.166 161 35 366 1 2.73 2.8799 12.808 161 35 367 1 2.95 2.9554 12.722 161 35 650 1 2.83 2.1253 12.005 161 35 923 1 2.77 2.7922 12.741 161 35 1021 1 2.92 2.5961 12.248 161 35 1079 1 2.59 3.0643 12.859 161 35 1080 1 2.74 2.7530 12.128 161 35 1255 1 3.00 1.8520 12.329 ## Starting information for simulation # 36