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view CADDSuite-1.0.1/data/OpenBabel/mmffbond.par @ 5:e30a41af9d2b
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| author | marcel |
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| date | Tue, 15 Nov 2011 10:53:16 -0500 |
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* * Copyright (c) Merck and Co., Inc., 1994 * All Rights Reserved * * MMFF BOND PARAMETERS- Rev: 26-OCT-94 Source: MMFF94 * C94 = CORE MMFF94 parameter - obtained from ab initio data * X94 = EXTD MMFF94 parameter - fit to additional ab initio data * E94 = r0 from fit to X-ray data, kb from empirical rule * #C94 = r0 lies between C94 and E94 values, kb from empirical rule * #X94 = r0 lies between X94 and E94 values, kb from empirical rule * #E94 = r0 and k both from empirical rules * * types kb r0 Source 0 1 1 4.258 1.508 C94 0 1 2 4.539 1.482 C94 0 1 3 4.190 1.492 C94 0 1 4 4.707 1.459 X94 0 1 5 4.766 1.093 C94 0 1 6 5.047 1.418 C94 0 1 8 5.084 1.451 C94 0 1 9 4.763 1.458 C94 0 1 10 4.664 1.436 C94 0 1 11 6.011 1.360 #C94 0 1 12 2.974 1.773 C94 0 1 13 2.529 1.949 E94 0 1 14 1.706 2.090 E94 0 1 15 2.893 1.805 C94 0 1 17 2.841 1.813 X94 0 1 18 3.258 1.772 X94 0 1 19 2.866 1.830 #X94 0 1 20 4.650 1.504 C94 0 1 22 4.286 1.482 E94 0 1 25 2.980 1.810 #X94 0 1 26 2.790 1.830 #X94 0 1 34 3.844 1.480 #C94 0 1 35 7.915 1.307 X94 0 1 37 4.957 1.486 C94 0 1 39 6.114 1.445 C94 0 1 40 4.922 1.446 C94 0 1 41 3.830 1.510 #C94 0 1 43 3.971 1.472 X94 0 1 45 3.844 1.480 X94 0 1 46 3.813 1.482 X94 0 1 54 4.267 1.461 C94 0 1 55 4.646 1.454 C94 0 1 56 4.166 1.453 C94 0 1 57 4.669 1.461 E94 0 1 58 4.329 1.451 E94 0 1 61 4.845 1.424 X94 0 1 62 4.456 1.444 X94 0 1 63 4.481 1.471 E94 0 1 64 4.518 1.469 E94 0 1 67 4.188 1.459 E94 0 1 68 4.217 1.479 C94 0 1 72 2.956 1.801 X94 0 1 73 2.608 1.839 X94 0 1 75 2.547 1.858 E94 0 1 78 4.593 1.465 E94 0 1 80 4.373 1.477 E94 0 1 81 4.512 1.441 E94 0 2 2 9.505 1.333 C94 1 2 2 5.310 1.430 #C94 1 2 3 4.565 1.468 C94 0 2 4 9.538 1.297 E94 1 2 4 5.657 1.415 E94 0 2 5 5.170 1.083 C94 0 2 6 5.520 1.373 C94 1 2 9 6.385 1.360 E94 0 2 10 6.329 1.362 E94 0 2 11 6.283 1.350 #X94 0 2 12 3.390 1.720 #X94 0 2 13 3.413 1.854 E94 0 2 14 2.062 2.025 E94 0 2 15 3.896 1.720 E94 0 2 17 3.247 1.773 E94 0 2 18 3.789 1.728 E94 0 2 19 3.052 1.811 E94 0 2 20 4.593 1.465 E94 0 2 22 4.926 1.448 E94 0 2 25 3.750 1.742 E94 0 2 30 8.166 1.331 E94 0 2 34 5.207 1.407 E94 0 2 35 10.343 1.250 #X94 1 2 37 5.007 1.449 C94 1 2 39 6.164 1.368 E94 0 2 40 6.110 1.370 #C94 0 2 41 3.746 1.505 C94 0 2 43 4.928 1.420 E94 0 2 45 4.725 1.430 #X94 0 2 46 7.466 1.325 E94 0 2 55 6.164 1.368 E94 0 2 56 6.246 1.365 E94 0 2 62 7.105 1.336 X94 1 2 63 6.030 1.400 E94 1 2 64 5.754 1.411 E94 1 2 67 4.685 1.432 E94 0 2 72 4.179 1.700 #X94 1 2 81 6.357 1.361 E94 1 3 3 4.418 1.489 C94 1 3 4 5.135 1.438 E94 0 3 5 4.650 1.101 C94 0 3 6 5.801 1.355 C94 0 3 7 12.950 1.222 C94 0 3 9 10.077 1.290 C94 1 3 9 6.273 1.364 E94 0 3 10 5.829 1.369 C94 0 3 11 6.570 1.340 E94 0 3 12 3.449 1.715 E94 0 3 15 3.536 1.748 E94 0 3 16 4.735 1.665 E94 0 3 17 2.888 1.808 E94 0 3 18 3.394 1.760 E94 0 3 20 3.298 1.530 C94 0 3 22 4.593 1.465 E94 0 3 25 3.164 1.792 E94 1 3 30 4.481 1.471 E94 0 3 35 11.012 1.237 E94 1 3 37 4.488 1.457 C94 1 3 39 5.978 1.375 E94 0 3 40 6.110 1.370 #C94 0 3 41 4.286 1.482 E94 0 3 43 4.928 1.420 X94 0 3 45 4.531 1.440 E94 0 3 48 5.412 1.398 E94 0 3 51 8.562 1.290 #X94 0 3 53 7.637 1.320 #X94 0 3 54 10.333 1.280 C94 1 3 54 2.771 1.563 E94 0 3 55 4.886 1.422 E94 0 3 56 4.907 1.421 E94 1 3 57 5.492 1.422 E94 1 3 58 5.163 1.409 E94 0 3 62 7.568 1.322 E94 1 3 63 5.468 1.423 E94 1 3 64 5.288 1.431 E94 0 3 67 8.217 1.304 E94 0 3 74 5.204 1.639 X94 0 3 75 4.191 1.710 #X94 1 3 78 5.705 1.413 E94 1 3 80 6.719 1.375 E94 0 4 4 15.206 1.200 #X94 0 4 5 5.726 1.065 X94 0 4 6 7.193 1.328 E94 0 4 7 14.916 1.176 E94 0 4 9 15.589 1.172 E94 1 4 9 7.041 1.338 E94 0 4 10 6.824 1.345 E94 0 4 15 4.330 1.690 E94 0 4 20 5.178 1.436 E94 0 4 22 5.400 1.426 E94 0 4 30 10.227 1.282 E94 1 4 37 5.445 1.424 E94 0 4 42 16.582 1.160 #X94 0 4 43 6.947 1.341 E94 1 4 63 5.633 1.416 E94 1 4 64 5.492 1.422 E94 0 5 19 2.254 1.485 X94 0 5 20 4.852 1.093 C94 0 5 22 5.191 1.082 C94 0 5 30 5.176 1.086 C94 0 5 37 5.306 1.084 C94 0 5 41 3.256 1.144 C94 0 5 57 5.633 1.076 C94 0 5 63 5.531 1.080 C94 0 5 64 5.506 1.080 C94 0 5 78 5.506 1.080 C94 0 5 80 5.633 1.076 C94 0 6 6 4.088 1.449 E94 0 6 8 5.059 1.450 C94 0 6 9 4.491 1.395 E94 0 6 10 5.982 1.410 C94 0 6 15 4.757 1.661 E94 0 6 17 5.779 1.608 E94 0 6 18 5.326 1.630 #X94 0 6 19 4.661 1.660 #X94 0 6 20 5.623 1.433 C94 0 6 21 7.794 0.972 C94 0 6 22 4.556 1.433 E94 0 6 24 7.403 0.981 C94 0 6 25 5.243 1.630 #X94 0 6 26 5.481 1.618 E94 0 6 29 7.839 0.973 C94 0 6 30 9.359 1.271 E94 0 6 33 7.143 0.986 X94 0 6 37 5.614 1.376 C94 0 6 39 4.629 1.388 E94 0 6 40 4.609 1.389 E94 0 6 41 6.754 1.342 E94 0 6 43 3.937 1.426 E94 0 6 45 4.321 1.404 X94 0 6 54 5.117 1.365 E94 0 6 55 4.772 1.381 E94 0 6 57 7.128 1.330 E94 0 6 58 4.792 1.380 E94 0 6 63 7.324 1.324 E94 0 6 64 6.664 1.345 E94 0 7 17 8.770 1.500 #X94 0 7 46 9.329 1.235 X94 0 7 74 9.129 1.490 #X94 0 8 8 3.264 1.420 E94 0 8 9 4.581 1.342 E94 0 8 10 3.909 1.378 E94 0 8 12 3.371 1.761 E94 0 8 15 4.060 1.652 E94 0 8 17 3.901 1.663 E94 0 8 19 4.254 1.700 E94 0 8 20 5.107 1.456 C94 0 8 22 4.223 1.457 E94 0 8 23 6.490 1.019 C94 0 8 25 4.629 1.660 E94 0 8 26 4.027 1.699 E94 0 8 34 3.775 1.386 E94 0 8 39 3.435 1.408 E94 0 8 40 3.710 1.390 E94 0 8 43 3.977 1.374 E94 0 8 45 4.267 1.358 E94 0 8 46 5.519 1.301 E94 0 8 55 4.229 1.360 E94 0 8 56 3.995 1.373 E94 0 9 9 7.256 1.243 E94 1 9 9 3.808 1.384 E94 0 9 10 4.480 1.347 E94 0 9 12 3.635 1.739 E94 0 9 15 3.791 1.671 E94 0 9 18 4.465 1.626 E94 0 9 19 3.687 1.741 E94 0 9 20 4.401 1.447 E94 0 9 25 5.379 1.619 E94 0 9 27 6.230 1.026 C94 0 9 34 3.223 1.423 E94 0 9 35 5.095 1.366 E94 1 9 37 5.529 1.393 E94 1 9 39 4.685 1.337 E94 0 9 40 4.382 1.352 E94 0 9 41 5.650 1.388 E94 0 9 45 4.857 1.329 E94 0 9 53 7.291 1.242 X94 0 9 54 4.991 1.323 E94 0 9 55 3.825 1.383 E94 0 9 56 4.602 1.341 E94 1 9 57 6.824 1.345 E94 0 9 62 4.749 1.334 E94 1 9 63 6.824 1.345 E94 1 9 64 5.458 1.396 E94 0 9 67 6.752 1.258 E94 1 9 78 6.644 1.351 E94 1 9 81 3.909 1.378 E94 0 10 10 3.977 1.374 E94 0 10 13 3.110 1.878 E94 0 10 14 1.967 2.029 E94 0 10 15 3.593 1.686 E94 0 10 17 3.930 1.661 E94 0 10 20 4.240 1.456 E94 0 10 22 4.970 1.418 E94 0 10 25 3.820 1.714 E94 0 10 26 3.651 1.727 E94 0 10 28 6.663 1.015 C94 0 10 34 3.960 1.375 E94 0 10 35 4.898 1.375 E94 0 10 37 5.482 1.395 E94 0 10 39 4.382 1.352 E94 0 10 40 3.841 1.382 E94 0 10 41 7.466 1.325 E94 0 10 45 3.524 1.402 E94 0 10 63 6.137 1.369 E94 0 10 64 5.952 1.376 E94 0 11 20 6.339 1.348 E94 0 11 22 5.296 1.389 X94 0 11 25 6.019 1.583 E94 0 11 26 6.204 1.575 E94 0 11 37 6.511 1.342 E94 0 11 40 4.187 1.440 E94 0 12 15 2.978 2.031 E94 0 12 18 2.808 2.051 E94 0 12 19 2.838 2.050 #X94 0 12 20 2.859 1.751 C94 0 12 22 3.056 1.750 #X94 0 12 25 3.063 2.023 E94 0 12 26 2.448 2.100 #X94 0 12 37 3.378 1.721 E94 0 12 40 3.737 1.731 E94 0 12 57 3.714 1.694 E94 0 12 63 3.413 1.718 E94 0 12 64 3.649 1.699 E94 0 13 20 2.767 1.920 E94 0 13 22 2.928 1.902 E94 0 13 37 3.031 1.891 E94 0 13 64 3.031 1.891 E94 0 14 20 0.884 2.332 E94 0 14 37 1.781 2.075 E94 0 15 15 2.531 2.050 C94 0 15 18 2.214 2.094 E94 0 15 19 2.022 2.146 E94 0 15 20 2.757 1.822 E94 0 15 22 3.802 1.727 E94 0 15 25 2.319 2.112 E94 0 15 26 2.359 2.106 E94 0 15 30 3.750 1.731 E94 0 15 37 3.565 1.765 C94 0 15 40 3.859 1.666 E94 0 15 43 3.221 1.717 E94 0 15 57 3.993 1.713 E94 0 15 63 3.724 1.733 E94 0 15 64 3.548 1.747 E94 0 15 71 4.014 1.341 C94 0 17 20 2.397 1.865 E94 0 17 22 2.566 1.844 E94 0 17 37 3.098 1.787 E94 0 17 43 4.900 1.601 E94 0 18 20 3.172 1.780 E94 0 18 22 2.757 1.822 E94 0 18 32 10.748 1.450 #X94 0 18 37 3.281 1.770 X94 0 18 39 3.504 1.693 X94 0 18 43 3.301 1.710 #X94 0 18 48 6.186 1.540 X94 0 18 55 4.432 1.628 E94 0 18 58 2.568 1.783 E94 0 18 62 5.510 1.570 #X94 0 18 63 3.524 1.749 E94 0 18 64 3.856 1.723 E94 0 18 80 4.150 1.702 E94 0 19 20 2.288 1.900 E94 0 19 37 3.072 1.809 E94 0 19 40 4.470 1.686 E94 0 19 63 3.219 1.795 E94 0 19 75 1.600 2.226 E94 0 20 20 3.663 1.526 C94 0 20 22 4.251 1.484 E94 0 20 25 2.718 1.838 E94 0 20 26 2.588 1.853 E94 0 20 30 3.977 1.507 C94 0 20 34 4.171 1.460 E94 0 20 37 3.740 1.516 E94 0 20 40 4.784 1.427 E94 0 20 41 4.286 1.482 E94 0 20 43 3.737 1.487 E94 0 20 45 3.844 1.480 E94 0 22 22 3.969 1.499 C94 0 22 30 3.785 1.513 E94 0 22 34 4.103 1.464 E94 0 22 37 4.481 1.471 E94 0 22 40 4.188 1.459 E94 0 22 41 5.071 1.441 E94 0 22 43 4.070 1.466 E94 0 22 45 4.311 1.452 E94 0 23 39 7.112 1.012 C94 0 23 62 6.339 1.026 X94 0 23 67 6.610 1.019 #E94 0 23 68 5.899 1.038 C94 0 25 25 1.514 2.253 E94 0 25 32 8.296 1.510 #X94 0 25 37 3.586 1.755 E94 0 25 39 4.370 1.676 E94 0 25 40 4.629 1.660 E94 0 25 43 3.237 1.762 X94 0 25 57 4.356 1.699 E94 0 25 63 3.711 1.745 E94 0 25 71 3.001 1.411 X94 0 25 72 3.744 1.950 #X94 0 26 26 1.414 2.279 E94 0 26 34 3.395 1.748 E94 0 26 37 3.207 1.788 E94 0 26 40 4.870 1.646 E94 0 26 71 2.959 1.415 C94 0 28 40 6.576 1.018 C94 0 28 43 6.265 1.028 X94 0 28 48 6.413 1.024 X94 0 30 30 9.579 1.343 C94 1 30 30 5.355 1.428 E94 0 30 40 8.447 1.298 E94 1 30 67 5.274 1.404 E94 0 31 70 7.880 0.969 C94 0 32 41 9.756 1.261 C94 0 32 45 9.420 1.233 X94 0 32 67 7.926 1.269 E94 0 32 68 4.398 1.348 C94 0 32 69 6.098 1.261 C94 0 32 73 8.427 1.510 #X94 0 32 77 10.648 1.450 #X94 0 32 82 8.594 1.252 E94 0 34 36 6.163 1.028 C94 0 34 37 4.347 1.450 E94 0 34 43 4.401 1.351 E94 0 35 37 9.767 1.262 E94 0 35 63 12.760 1.207 E94 0 36 54 6.529 1.022 C94 0 36 55 6.744 1.014 C94 0 36 56 6.490 1.017 C94 0 36 58 6.610 1.019 #E94 0 36 81 6.980 1.016 C94 0 37 37 5.573 1.374 C94 1 37 37 5.178 1.436 E94 0 37 38 5.737 1.333 C94 0 37 39 5.978 1.375 E94 1 37 39 5.650 1.388 E94 0 37 40 6.168 1.398 C94 0 37 41 4.537 1.468 E94 0 37 43 4.764 1.428 X94 0 37 45 4.705 1.431 E94 0 37 46 6.191 1.367 E94 0 37 55 6.615 1.352 E94 0 37 56 5.055 1.414 E94 1 37 57 5.092 1.440 E94 0 37 58 7.432 1.326 E94 1 37 58 5.055 1.414 E94 0 37 61 5.724 1.385 E94 0 37 62 7.137 1.335 E94 0 37 63 6.095 1.372 C94 1 37 63 5.178 1.436 E94 0 37 64 6.161 1.379 C94 1 37 64 5.265 1.432 E94 1 37 67 4.725 1.430 E94 0 37 69 5.396 1.352 C94 0 37 78 6.719 1.375 E94 0 37 81 3.987 1.471 E94 1 37 81 4.531 1.440 E94 0 38 38 5.002 1.246 C94 0 38 63 7.299 1.330 E94 0 38 64 6.978 1.340 E94 0 38 69 5.036 1.321 E94 0 38 78 6.218 1.366 E94 0 39 40 4.101 1.367 E94 0 39 45 3.524 1.402 E94 0 39 63 6.301 1.364 C94 1 39 63 6.137 1.369 E94 0 39 64 6.357 1.361 E94 1 39 64 5.482 1.395 E94 0 39 65 5.513 1.339 C94 0 39 78 6.137 1.369 E94 0 40 40 4.248 1.359 E94 0 40 45 4.305 1.356 E94 0 40 46 4.727 1.335 E94 0 40 54 6.817 1.256 E94 0 40 63 6.733 1.348 E94 0 40 64 6.644 1.351 E94 0 40 78 5.900 1.378 E94 0 41 41 5.029 1.443 E94 0 41 55 5.577 1.391 E94 0 41 62 7.137 1.335 E94 0 41 72 4.519 1.678 X94 0 41 80 5.222 1.434 E94 0 42 61 16.223 1.087 E94 0 43 43 4.211 1.361 E94 0 43 45 3.710 1.390 E94 0 43 64 5.389 1.399 E94 0 44 63 3.589 1.717 C94 0 44 65 3.374 1.684 C94 0 44 78 3.711 1.734 E94 0 44 80 3.910 1.719 E94 0 45 63 5.119 1.411 E94 0 45 64 5.076 1.413 E94 0 45 78 5.724 1.385 E94 0 47 53 12.192 1.140 #X94 0 49 50 6.812 0.991 C94 0 51 52 7.100 0.987 X94 0 55 57 7.227 1.319 C94 0 55 62 3.977 1.374 E94 0 55 64 5.529 1.393 E94 0 55 80 7.500 1.324 E94 0 56 57 4.137 1.383 C94 0 56 63 5.900 1.378 E94 0 56 80 6.470 1.357 E94 1 57 63 5.400 1.426 E94 1 57 64 5.135 1.438 E94 0 58 63 6.794 1.346 E94 0 58 64 6.164 1.368 E94 0 59 63 5.787 1.360 C94 0 59 65 4.756 1.388 C94 0 59 78 6.127 1.364 E94 0 59 80 7.064 1.332 E94 0 59 82 3.855 1.431 E94 0 60 61 15.749 1.170 #X94 0 62 63 6.947 1.341 E94 0 62 64 6.273 1.364 E94 1 63 63 5.729 1.412 E94 0 63 64 7.118 1.377 C94 0 63 66 8.326 1.313 C94 0 63 72 4.503 1.679 E94 0 63 78 7.434 1.352 E94 0 63 81 7.778 1.316 E94 0 64 64 4.313 1.418 C94 1 64 64 4.926 1.448 E94 0 64 65 8.258 1.335 C94 0 64 66 4.456 1.369 C94 0 64 78 5.492 1.422 E94 0 64 81 5.824 1.381 E94 0 64 82 6.794 1.346 E94 0 65 66 7.243 1.323 C94 0 65 78 8.447 1.298 E94 0 65 81 5.223 1.313 E94 0 65 82 5.622 1.297 E94 0 66 66 3.874 1.368 C94 0 66 78 6.385 1.360 E94 0 66 81 3.960 1.375 E94 0 67 67 6.085 1.280 E94 0 71 75 2.852 1.423 X94 0 72 73 2.628 2.035 X94 0 76 76 4.286 1.357 X94 0 76 78 6.824 1.345 X94 0 78 78 5.573 1.374 C94 0 78 79 8.890 1.287 E94 0 78 81 5.046 1.381 C94 0 79 79 6.408 1.269 E94 0 79 81 4.305 1.356 E94 0 80 81 8.237 1.335 C94 $