# Bonding information for index 494 -- ACE_1@O 0MA_12@H3O 0MA_12@O3 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 494 1 7937 2 2.57 2.8630 8.156 494 1 7951 2 2.69 2.8940 7.370 494 1 8056 2 2.88 2.0804 7.706 494 1 8255 2 2.59 2.5204 7.351 494 1 8256 2 2.86 2.6326 7.719 494 1 8298 2 2.62 2.6868 7.602 494 1 8400 2 2.90 2.7990 7.934 494 1 8732 2 2.73 2.8323 7.979 494 1 8733 2 2.78 2.9918 8.366 494 1 8771 2 2.79 2.6338 7.852 494 1 8776 2 2.95 2.2086 7.779 494 1 8777 2 2.88 3.0082 8.503 494 1 8778 2 2.80 2.2316 8.742 494 1 8816 2 2.62 2.7451 8.111 494 1 8817 2 2.88 2.9552 8.216 494 1 8818 2 2.79 2.7506 7.985 494 1 8819 2 2.90 2.7672 8.008 494 1 8820 2 2.71 2.8362 7.690 494 1 8821 2 2.85 3.0724 7.624 494 1 8917 2 2.73 2.4191 7.208 494 1 8962 2 2.72 2.9171 8.351 494 1 9009 2 2.89 2.7932 8.428 494 1 9010 2 2.67 2.6746 8.241 494 1 9019 2 2.71 3.0227 8.673 494 1 9020 2 2.58 2.6346 8.464 ## Starting information for simulation # 2 494 2 9583 2 2.94 2.7168 13.446 494 2 9588 2 2.65 2.8788 13.516 ## Starting information for simulation # 3 ## Starting information for simulation # 4 494 4 3468 2 2.85 2.3752 12.528 494 4 3469 2 2.82 2.8855 12.631 494 4 3827 2 2.95 2.2311 10.644 494 4 3828 2 2.94 2.4570 10.482 494 4 3836 2 2.97 2.5066 10.519 494 4 3851 2 2.74 2.8797 9.978 494 4 3855 2 2.99 2.0264 10.218 494 4 3964 2 2.69 2.3795 11.921 494 4 4226 2 2.78 2.1819 12.082 494 4 4227 2 2.81 2.7278 12.234 494 4 4248 2 2.87 2.5817 12.799 494 4 4281 2 2.70 2.5066 10.609 494 4 4282 2 2.95 2.5533 10.719 494 4 4284 2 2.96 2.3644 10.798 ## Starting information for simulation # 5 ## Starting information for simulation # 6 494 6 1457 2 2.63 2.8410 11.372 494 6 1458 2 2.69 2.7734 11.645 494 6 1459 2 2.91 2.9880 11.690 494 6 1461 2 2.75 2.2968 12.474 494 6 1500 2 2.82 2.6369 13.934 494 6 1624 2 2.93 2.9349 11.567 494 6 1625 2 2.87 2.6658 11.760 494 6 1630 2 2.94 2.5681 11.422 494 6 1945 2 2.88 2.3604 11.013 494 6 2019 2 2.75 2.7735 12.053 494 6 2020 2 2.67 2.7594 12.402 494 6 2048 2 2.69 2.7668 13.455 494 6 2059 2 2.66 2.6366 13.135 494 6 2061 2 2.93 2.7281 12.367 494 6 2062 2 2.95 2.6130 12.440 494 6 2064 2 2.82 2.8306 12.834 494 6 2198 2 2.95 3.0399 11.627 494 6 2200 2 2.66 2.8608 10.863 494 6 2249 2 2.93 2.1650 10.854 494 6 2252 2 2.78 2.6912 12.046 494 6 2253 2 2.96 2.4358 11.783 494 6 2668 2 2.82 2.2624 11.660 494 6 2669 2 2.98 2.8847 11.598 494 6 2680 2 2.81 2.4242 10.648 494 6 2681 2 2.91 2.9572 10.798 494 6 2686 2 2.88 2.6220 10.226 494 6 2708 2 2.78 2.7149 10.426 494 6 2710 2 2.63 2.8828 9.850 494 6 2711 2 2.83 2.9775 10.292 494 6 2717 2 2.70 2.8804 9.895 494 6 2718 2 2.69 2.8269 8.910 494 6 2719 2 2.60 2.4684 8.861 494 6 3139 2 2.96 2.1964 10.936 494 6 3321 2 2.82 2.9795 10.252 494 6 4387 2 2.94 2.5755 10.674 494 6 4388 2 2.83 2.9521 10.974 494 6 4389 2 2.85 2.3557 10.874 494 6 4390 2 2.92 2.5991 10.797 494 6 4392 2 2.84 2.0295 10.469 494 6 4608 2 2.79 2.9728 11.020 494 6 5229 2 2.59 2.7509 10.152 494 6 5230 2 2.91 2.3784 10.350 494 6 5402 2 2.73 2.9823 9.798 494 6 5767 2 2.74 2.8197 9.868 494 6 5768 2 2.71 2.5075 10.239 494 6 5769 2 2.97 2.9619 10.077 494 6 5998 2 3.00 2.5195 9.641 494 6 6134 2 2.95 2.3521 9.653 494 6 6135 2 2.61 2.6234 9.160 494 6 6142 2 2.94 1.9676 9.318 494 6 6147 2 2.80 2.8660 10.288 494 6 8641 2 2.71 2.6782 7.635 494 6 8642 2 2.89 2.3788 7.215 494 6 9209 2 2.78 2.7066 11.561 ## Starting information for simulation # 7 494 7 42 2 2.80 2.6165 9.470 494 7 115 2 2.98 2.7139 9.927 494 7 322 2 2.80 2.6026 9.917 494 7 323 2 2.83 2.8121 10.584 ## Starting information for simulation # 8 ## Starting information for simulation # 9 ## Starting information for simulation # 10 494 10 328 2 2.77 2.9207 11.623 494 10 472 2 2.97 2.7116 12.174 494 10 473 2 2.88 2.3644 11.229 494 10 536 2 2.77 2.8704 9.973 494 10 538 2 2.89 2.8177 10.579 494 10 539 2 2.62 2.7458 10.259 494 10 599 2 2.83 2.4406 10.033 494 10 713 2 2.81 2.8819 10.207 494 10 725 2 2.93 2.7120 10.633 494 10 831 2 2.89 2.4080 11.926 494 10 832 2 2.81 2.9163 12.067 494 10 1003 2 2.73 2.7323 8.928 494 10 1009 2 2.72 2.7288 9.493 494 10 1010 2 2.84 2.9273 9.364 494 10 1013 2 2.66 3.0147 9.325 494 10 1014 2 2.98 1.9188 8.981 494 10 1016 2 2.63 2.5172 8.648 494 10 1021 2 2.83 2.8146 8.010 494 10 1022 2 2.87 2.6522 7.585 494 10 1067 2 2.91 2.1803 8.774 494 10 1293 2 2.82 2.6880 10.033 494 10 1349 2 2.99 3.0378 10.781 494 10 1383 2 2.92 2.0831 10.550 494 10 1388 2 2.57 2.9458 10.181 494 10 1488 2 2.73 2.9952 9.143 494 10 1499 2 2.77 2.8604 8.856 494 10 1592 2 2.71 2.9357 9.392 494 10 1594 2 2.76 2.6891 9.716 494 10 1598 2 2.93 2.6946 10.333 494 10 1605 2 2.57 2.7973 10.435 494 10 1606 2 2.75 3.0022 9.773 494 10 1608 2 2.79 2.8587 9.526 494 10 1609 2 2.74 2.6520 9.683 494 10 7411 2 2.73 2.8174 10.829 494 10 7415 2 2.93 2.9348 11.422 494 10 7418 2 2.82 2.6184 10.802 494 10 7433 2 2.83 2.3560 9.328 494 10 7434 2 2.79 2.9271 9.942 494 10 7476 2 2.96 2.5567 10.092 494 10 7479 2 2.88 2.4302 10.916 494 10 8452 2 2.87 1.8648 9.530 494 10 8458 2 2.82 2.8179 9.550 494 10 8666 2 2.92 2.5595 9.539 494 10 9012 2 2.89 2.7601 9.143 494 10 9040 2 2.69 2.8766 8.653 ## Starting information for simulation # 11 ## Starting information for simulation # 12 494 12 1480 2 2.94 2.7604 8.638 494 12 1485 2 2.91 2.0975 8.910 494 12 1785 2 2.89 2.0149 9.572 494 12 1790 2 2.99 2.4263 10.746 494 12 1897 2 2.80 2.3118 7.481 494 12 1943 2 2.88 2.7028 7.440 494 12 2046 2 2.99 1.9711 8.469 494 12 2048 2 2.88 1.9395 8.094 494 12 2050 2 2.65 2.6304 7.565 494 12 2051 2 2.79 2.6383 7.889 494 12 2052 2 2.96 2.7012 7.825 ## Starting information for simulation # 13 ## Starting information for simulation # 14 494 14 5434 2 2.86 2.2887 6.494 ## Starting information for simulation # 15 494 15 9067 2 2.75 2.3052 11.691 ## Starting information for simulation # 16 494 16 5662 2 2.89 2.4978 8.617 494 16 5663 2 2.86 2.7588 8.145 494 16 5665 2 2.60 2.8581 8.510 494 16 5666 2 2.90 2.6809 8.440 494 16 5667 2 2.74 2.6569 8.605 ## Starting information for simulation # 17 494 17 179 2 2.72 2.5746 11.795 494 17 380 2 2.81 2.7373 12.978 494 17 383 2 2.59 2.4549 13.239 494 17 488 2 2.85 2.9913 12.262 494 17 491 2 2.89 2.7495 13.100 494 17 492 2 2.92 2.3585 12.287 494 17 493 2 2.92 2.4922 12.524 494 17 1179 2 2.77 3.0056 13.601 494 17 1180 2 2.66 2.5721 12.723 494 17 1226 2 2.66 2.9886 13.719 494 17 9226 2 2.76 3.0479 13.256 494 17 9630 2 2.91 1.9860 12.895 494 17 9673 2 2.88 2.5422 12.568 494 17 9768 2 2.92 2.5002 13.107 ## Starting information for simulation # 18 494 18 2544 2 2.83 2.9496 10.538 494 18 2552 2 2.97 2.6736 10.118 494 18 2680 2 2.89 1.8544 12.407 494 18 2824 2 2.80 2.7341 11.157 494 18 2825 2 2.95 2.5591 10.906 494 18 2951 2 3.00 2.7171 11.507 494 18 2957 2 2.89 2.6462 10.899 494 18 2958 2 2.70 2.7395 11.101 494 18 3099 2 2.91 2.6994 10.293 ## Starting information for simulation # 19 ## Starting information for simulation # 20 494 20 297 2 2.58 2.7810 8.769 494 20 962 2 2.95 2.3664 8.738 494 20 988 2 2.68 2.8701 9.297 494 20 1168 2 2.82 2.4981 7.055 494 20 1170 2 2.57 2.8377 6.818 494 20 1171 2 2.87 2.4904 6.480 494 20 1179 2 2.85 2.6374 8.297 494 20 4361 2 2.65 2.7407 9.627 494 20 6039 2 2.96 2.3545 10.097 494 20 6775 2 2.76 2.4199 10.396 ## Starting information for simulation # 21 ## Starting information for simulation # 22 494 22 582 2 2.83 2.5295 12.112 494 22 601 2 2.95 2.4006 12.041 494 22 611 2 2.83 2.5242 12.119 494 22 612 2 2.84 2.5804 12.033 494 22 613 2 2.94 2.0688 12.024 ## Starting information for simulation # 23 ## Starting information for simulation # 24 494 24 5142 2 2.78 3.0277 10.928 494 24 5147 2 2.66 2.9203 9.422 494 24 5151 2 2.68 2.4662 10.888 494 24 5152 2 2.90 2.5413 10.607 494 24 5202 2 2.93 2.3349 11.066 494 24 5203 2 2.81 2.6252 10.736 494 24 5213 2 2.72 2.6572 10.848 494 24 5224 2 2.99 1.9918 11.506 494 24 8893 2 2.93 2.9599 12.192 494 24 9086 2 2.87 2.8053 13.079 ## Starting information for simulation # 25 ## Starting information for simulation # 26 494 26 123 2 2.96 2.9087 10.900 494 26 134 2 2.85 2.4123 10.801 494 26 135 2 2.72 2.8910 11.172 494 26 572 2 2.73 2.7453 9.027 494 26 827 2 2.93 2.6093 9.313 494 26 1322 2 2.97 2.7877 8.344 494 26 1323 2 2.71 2.8287 8.283 494 26 1324 2 2.87 2.5911 8.180 494 26 1430 2 2.82 2.1336 6.658 494 26 7309 2 2.88 2.4187 11.303 494 26 7837 2 2.95 2.7704 10.698 494 26 7845 2 2.81 2.7729 10.175 ## Starting information for simulation # 27 ## Starting information for simulation # 28 ## Starting information for simulation # 29 494 29 5499 2 2.96 2.8279 12.849 494 29 5504 2 2.76 1.8841 13.150 494 29 5505 2 2.97 2.2033 12.714 494 29 5654 2 2.59 2.7632 13.169 494 29 5655 2 2.68 3.1017 12.588 494 29 5656 2 2.86 2.5947 13.005 494 29 5657 2 2.83 2.9393 12.269 494 29 5658 2 2.94 2.7058 12.403 494 29 5659 2 2.77 2.6261 12.737 ## Starting information for simulation # 30 ## Starting information for simulation # 31 ## Starting information for simulation # 32 494 32 148 2 2.75 2.0386 10.065 494 32 775 2 2.75 2.8433 10.789 494 32 814 2 2.99 2.1940 11.961 494 32 1039 2 2.94 2.3263 10.338 494 32 1829 2 2.71 2.9953 10.583 494 32 1830 2 2.86 2.8686 10.643 494 32 1834 2 2.74 2.8994 10.128 494 32 1836 2 2.93 2.6508 9.496 494 32 1838 2 2.96 2.4818 10.102 494 32 1890 2 2.72 2.8793 11.483 494 32 1891 2 2.62 2.8751 10.875 494 32 1892 2 2.79 2.7507 9.962 494 32 2280 2 2.51 3.0485 10.404 494 32 2281 2 2.87 2.3576 10.059 494 32 2314 2 3.00 2.7714 9.663 494 32 2315 2 2.90 2.8382 9.961 494 32 2450 2 2.68 2.3526 10.554 494 32 2979 2 2.70 3.0473 9.115 494 32 2980 2 2.64 2.6578 9.505 494 32 3051 2 2.94 2.6106 10.910 494 32 3052 2 2.87 2.6438 10.103 494 32 3155 2 2.91 2.4326 10.275 494 32 9097 2 2.85 2.7907 11.821 494 32 9098 2 2.57 2.7222 11.830 494 32 9160 2 2.68 3.0714 11.631 494 32 9371 2 2.79 2.8355 10.798 494 32 9620 2 2.80 2.1965 11.528 494 32 9659 2 2.95 2.4566 11.016 494 32 9919 2 2.67 2.8138 10.860 494 32 9920 2 2.84 2.1305 11.677 ## Starting information for simulation # 33 ## Starting information for simulation # 34 494 34 10497 2 2.83 2.9212 13.445 ## Starting information for simulation # 35 ## Starting information for simulation # 36 494 36 4 2 2.75 2.7289 10.453 494 36 12 2 2.83 2.7403 11.385 494 36 13 2 2.84 2.8979 11.064 494 36 14 2 2.77 2.5079 11.134 494 36 15 2 2.63 2.9782 11.493 494 36 16 2 2.55 2.9733 10.850 494 36 17 2 2.78 2.6186 10.906 494 36 18 2 2.70 2.8649 10.972 494 36 19 2 2.82 2.8715 10.638 494 36 20 2 2.85 2.7713 11.743 494 36 21 2 2.63 2.6470 10.511 494 36 23 2 2.87 2.7873 11.301 494 36 24 2 2.80 2.8380 10.880 494 36 25 2 2.75 2.9715 11.174 494 36 26 2 2.78 2.6859 11.025 494 36 27 2 2.70 2.4842 10.826 494 36 38 2 2.75 2.9603 11.115 494 36 39 2 2.68 3.0855 11.376 494 36 40 2 2.77 2.6764 11.434 494 36 41 2 2.74 2.6602 11.620 494 36 42 2 2.50 2.4642 11.969 494 36 43 2 2.91 2.1201 10.889 494 36 44 2 2.74 2.7969 11.320 494 36 45 2 2.83 2.7411 11.357 494 36 46 2 2.68 2.9000 10.771 494 36 47 2 2.84 2.5684 10.880 494 36 123 2 2.86 2.9324 9.035 494 36 124 2 2.72 2.9198 8.946 494 36 125 2 2.83 2.8614 8.527 494 36 126 2 2.77 2.8478 9.631 494 36 127 2 2.76 2.8833 9.008 494 36 134 2 2.95 2.9897 8.496 494 36 135 2 2.58 3.0141 9.380 494 36 136 2 2.54 3.0342 8.385 494 36 137 2 2.88 2.5879 8.939 494 36 138 2 2.73 2.7997 8.421 494 36 139 2 2.89 2.6818 8.513 494 36 142 2 2.98 2.6076 7.943 494 36 241 2 2.76 3.0641 9.804 494 36 242 2 2.85 2.9337 9.082 494 36 284 2 2.95 2.9400 9.128 494 36 285 2 2.71 2.4674 9.379 494 36 286 2 2.99 2.7364 9.357 494 36 287 2 2.81 2.8948 9.384 494 36 360 2 2.62 2.7388 8.588 494 36 361 2 2.92 2.9079 7.776 494 36 362 2 2.71 2.9169 7.525 494 36 363 2 2.95 2.8942 7.823 494 36 366 2 2.76 2.9409 7.395 494 36 367 2 2.74 2.9695 7.003 494 36 368 2 2.67 2.7915 7.202 494 36 369 2 2.84 2.9795 7.068 494 36 370 2 2.63 2.9540 7.250 494 36 373 2 2.70 2.9030 8.007 494 36 376 2 2.70 2.4645 8.118 494 36 377 2 2.91 2.6013 7.204 494 36 382 2 2.61 3.1226 8.215 494 36 383 2 2.90 3.0093 8.240 494 36 385 2 2.72 2.8811 8.947 494 36 386 2 2.73 2.9395 9.267 494 36 390 2 2.91 2.7668 9.895 494 36 391 2 2.72 2.7625 9.762 494 36 392 2 2.94 2.7256 9.499 494 36 393 2 2.69 2.8898 10.524 494 36 394 2 2.76 2.3833 9.993 494 36 396 2 2.76 2.9690 10.129 494 36 397 2 2.82 2.7832 9.683 494 36 398 2 2.80 2.9968 9.717 494 36 399 2 2.96 2.7441 9.501 494 36 400 2 2.66 2.8256 9.646 494 36 401 2 2.58 2.6792 9.690 494 36 402 2 2.80 2.8257 9.187 494 36 403 2 2.68 2.8330 9.532 494 36 533 2 2.72 2.8184 8.543 494 36 534 2 2.65 2.9924 8.400 494 36 536 2 2.80 2.6949 8.034 494 36 537 2 2.78 2.9635 8.297 494 36 619 2 2.90 2.1170 7.091 494 36 633 2 2.58 2.6799 6.554 494 36 634 2 2.85 2.8033 7.347 494 36 635 2 2.84 2.7705 7.155 494 36 643 2 2.78 2.5266 7.109 494 36 644 2 2.75 2.8580 7.386 494 36 646 2 2.66 3.0000 6.688 494 36 647 2 2.73 2.7680 6.785 494 36 651 2 2.93 2.9200 6.702 494 36 652 2 2.66 2.9056 6.919 494 36 653 2 2.63 3.0055 6.805 494 36 655 2 2.69 2.8361 6.955 494 36 656 2 2.67 2.5747 7.051 494 36 657 2 2.71 2.7009 7.407 494 36 694 2 2.72 2.8677 8.136 494 36 695 2 2.67 2.9351 7.961 494 36 696 2 2.72 2.5872 6.863 494 36 698 2 2.76 2.6584 8.902 494 36 699 2 2.68 2.8645 8.952 494 36 701 2 2.76 2.7102 8.524 494 36 702 2 2.73 2.7610 8.896 494 36 703 2 2.69 2.5792 8.363 494 36 706 2 2.75 2.5718 8.912 494 36 707 2 2.88 2.9949 9.506 494 36 708 2 2.83 2.5879 9.270 494 36 709 2 2.86 2.5849 8.871 494 36 711 2 2.72 2.9345 8.910 494 36 712 2 2.65 2.8847 9.059 494 36 713 2 2.60 2.9821 9.279 494 36 715 2 2.61 2.7053 8.794 494 36 716 2 2.69 2.9762 9.300 494 36 718 2 2.79 2.6518 8.633 494 36 719 2 2.69 3.0260 8.721 494 36 720 2 2.99 2.3520 9.157 494 36 721 2 2.95 2.8641 9.108 494 36 753 2 2.79 2.5196 9.322 494 36 765 2 2.74 2.8629 8.098 494 36 766 2 2.85 2.9447 8.485 494 36 767 2 2.66 2.7120 8.330 494 36 772 2 2.73 2.7439 8.574 494 36 773 2 2.97 2.0559 8.293 494 36 774 2 2.90 2.5635 8.173 494 36 775 2 2.63 2.9453 8.595 494 36 776 2 2.79 3.0574 8.490 494 36 777 2 2.72 2.9820 8.095 494 36 778 2 2.83 2.8130 8.165 494 36 779 2 2.69 2.8711 8.677 494 36 794 2 2.78 2.7560 8.207 494 36 795 2 2.59 3.0312 8.594 494 36 821 2 2.95 2.1041 7.985 494 36 838 2 2.56 2.6955 8.264 494 36 847 2 2.79 2.5842 8.507 494 36 856 2 2.73 2.9839 7.639 494 36 857 2 2.65 2.8801 7.667 494 36 858 2 2.67 2.7726 7.711 494 36 1044 2 2.80 2.9977 8.135 494 36 3932 2 2.71 2.9384 8.972 494 36 5530 2 2.77 2.6799 9.565 494 36 5531 2 2.62 2.9972 9.174 494 36 5532 2 2.74 2.6249 9.552 494 36 5533 2 2.75 2.9014 9.080 494 36 5534 2 2.67 2.7790 9.391 494 36 5535 2 2.72 2.5794 9.485 494 36 5536 2 2.58 3.0071 9.303 494 36 5537 2 2.72 2.9045 9.109 494 36 5538 2 2.83 2.7121 9.659 494 36 5540 2 2.64 3.0490 9.307 494 36 5541 2 2.67 3.0371 8.982 494 36 5542 2 2.92 2.8084 9.706 494 36 5543 2 2.78 2.9493 9.504 494 36 5544 2 2.66 2.6081 9.135 494 36 5545 2 2.80 2.8676 9.573 494 36 5546 2 2.83 2.9804 9.099 494 36 5547 2 2.82 2.8334 9.390 494 36 5562 2 2.87 3.1051 9.039 494 36 5563 2 2.87 2.5530 9.316 494 36 5564 2 2.82 2.7521 9.872 494 36 5565 2 2.74 2.9393 9.918 494 36 5566 2 2.89 2.8546 9.907 494 36 5567 2 2.82 2.3555 9.658 494 36 5568 2 2.70 2.9387 9.445 494 36 5569 2 2.64 2.6541 9.146 494 36 5570 2 2.64 2.7302 9.832 494 36 5571 2 2.72 2.7987 9.045 494 36 5574 2 2.62 2.5509 9.424 494 36 5575 2 2.54 2.8978 9.905 494 36 5576 2 2.60 2.9517 10.239 494 36 5577 2 2.81 2.8747 9.396 494 36 5578 2 2.84 3.0446 9.232 494 36 5579 2 2.72 2.8859 10.484 494 36 5580 2 2.70 3.0390 9.433 494 36 5581 2 2.79 2.9649 9.233 494 36 5582 2 2.59 2.9891 9.434 494 36 5593 2 2.73 2.6832 9.625 494 36 5594 2 2.88 2.2690 9.499