/usr/share/openbabel/2.3.2/mmffbond.par is in libopenbabel4v5 2.3.2+dfsg-2.2build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 | *
* 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
$
|