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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552
|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
CMM CMM '"2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-Y' non-polymer 75 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMM
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CMM O38 O O 0.000 0.000 0.000 0.000
CMM C30 C C 0.000 -0.282 1.075 -0.483
CMM C31 C CH2 0.000 -0.415 2.288 0.400
CMM H311 H H 0.000 -1.425 2.692 0.314
CMM H312 H H 0.000 0.307 3.045 0.088
CMM C32 C CH1 0.000 -0.145 1.891 1.853
CMM H32 H H 0.000 0.873 1.484 1.939
CMM C37 C CH2 0.000 -0.280 3.123 2.752
CMM H371 H H 0.000 -1.298 3.512 2.683
CMM H372 H H 0.000 0.424 3.890 2.425
CMM C36 C CH2 0.000 0.022 2.734 4.201
CMM H361 H H 0.000 -0.051 3.618 4.839
CMM H362 H H 0.000 1.032 2.323 4.265
CMM C35 C CH2 0.000 -0.990 1.683 4.666
CMM H351 H H 0.000 -1.990 2.119 4.692
CMM H352 H H 0.000 -0.722 1.328 5.663
CMM N34 N N 0.000 -0.969 0.558 3.722
CMM C39 C C 0.000 -0.774 -0.728 4.170
CMM N40 N NH2 0.000 -0.489 -0.959 5.495
CMM H402 H H 0.000 -0.419 -0.187 6.155
CMM H401 H H 0.000 -0.343 -1.906 5.839
CMM N41 N N 0.000 -0.861 -1.728 3.338
CMM H41 H H 0.000 -0.728 -2.632 3.637
CMM C33 C CH2 0.000 -1.158 0.829 2.291
CMM H332 H H 0.000 -2.172 1.197 2.115
CMM H331 H H 0.000 -1.000 -0.086 1.717
CMM N29 N NH1 0.000 -0.479 1.185 -1.812
CMM H29 H H 0.000 -0.715 2.080 -2.216
CMM C24 C CH1 0.000 -0.350 0.006 -2.672
CMM H24 H H 0.000 -0.625 -0.893 -2.103
CMM C25 C C 0.000 1.075 -0.116 -3.147
CMM O28 O O -0.500 1.559 -1.244 -3.390
CMM O26 O O2 -0.500 1.774 0.910 -3.297
CMM C27 C CH3 0.000 3.198 0.867 -3.766
CMM H273 H H 0.000 3.793 0.296 -3.092
CMM H272 H H 0.000 3.257 0.421 -4.732
CMM H271 H H 0.000 3.600 1.852 -3.823
CMM C23 C CH2 0.000 -1.279 0.152 -3.879
CMM H231 H H 0.000 -1.182 -0.727 -4.520
CMM H232 H H 0.000 -1.004 1.045 -4.443
CMM C20 C CR6 0.000 -2.704 0.274 -3.404
CMM C19 C CR16 0.000 -3.238 1.519 -3.135
CMM H19 H H 0.000 -2.633 2.407 -3.265
CMM C18 C CR16 0.000 -4.545 1.631 -2.699
CMM H18 H H 0.000 -4.964 2.607 -2.489
CMM C21 C CR16 0.000 -3.479 -0.860 -3.243
CMM H21 H H 0.000 -3.063 -1.836 -3.461
CMM C22 C CR16 0.000 -4.783 -0.749 -2.802
CMM H22 H H 0.000 -5.387 -1.637 -2.669
CMM C17 C CR6 0.000 -5.318 0.496 -2.532
CMM C16 C CH2 0.000 -6.742 0.619 -2.057
CMM H161 H H 0.000 -6.837 1.497 -1.415
CMM H162 H H 0.000 -7.015 -0.275 -1.493
CMM C15 C CH2 0.000 -7.671 0.765 -3.263
CMM H151 H H 0.000 -7.574 -0.113 -3.905
CMM H152 H H 0.000 -7.396 1.659 -3.827
CMM C5 C CR6 0.000 -9.097 0.887 -2.788
CMM C4 C CR56 0.000 -9.876 -0.253 -2.626
CMM N9 N NR15 0.000 -9.627 -1.598 -2.809
CMM H9 H H 0.000 -8.722 -1.992 -3.138
CMM C8 C CR15 0.000 -10.712 -2.330 -2.503
CMM H8 H H 0.000 -10.773 -3.410 -2.559
CMM C6 C CR16 0.000 -9.630 2.130 -2.518
CMM H6 H H 0.000 -9.019 3.015 -2.648
CMM C1 C CR16 0.000 -10.939 2.257 -2.083
CMM H1 H H 0.000 -11.346 3.239 -1.877
CMM C2 C CR16 0.000 -11.726 1.138 -1.910
CMM H2 H H 0.000 -12.748 1.239 -1.568
CMM C3 C CR56 0.000 -11.199 -0.122 -2.178
CMM C7 C CR5 0.000 -11.739 -1.493 -2.107
CMM C10 C C 0.000 -13.084 -1.888 -1.692
CMM O14 O O 0.000 -13.892 -1.043 -1.365
CMM C11 C C 0.000 -13.464 -3.330 -1.670
CMM O13 O OC -0.500 -12.632 -4.202 -2.006
CMM O12 O OC -0.500 -14.615 -3.669 -1.315
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
CMM O38 n/a C30 START
CMM C30 O38 N29 .
CMM C31 C30 C32 .
CMM H311 C31 . .
CMM H312 C31 . .
CMM C32 C31 C37 .
CMM H32 C32 . .
CMM C37 C32 C36 .
CMM H371 C37 . .
CMM H372 C37 . .
CMM C36 C37 C35 .
CMM H361 C36 . .
CMM H362 C36 . .
CMM C35 C36 N34 .
CMM H351 C35 . .
CMM H352 C35 . .
CMM N34 C35 C33 .
CMM C39 N34 N41 .
CMM N40 C39 H401 .
CMM H402 N40 . .
CMM H401 N40 . .
CMM N41 C39 H41 .
CMM H41 N41 . .
CMM C33 N34 H331 .
CMM H332 C33 . .
CMM H331 C33 . .
CMM N29 C30 C24 .
CMM H29 N29 . .
CMM C24 N29 C23 .
CMM H24 C24 . .
CMM C25 C24 O26 .
CMM O28 C25 . .
CMM O26 C25 C27 .
CMM C27 O26 H271 .
CMM H273 C27 . .
CMM H272 C27 . .
CMM H271 C27 . .
CMM C23 C24 C20 .
CMM H231 C23 . .
CMM H232 C23 . .
CMM C20 C23 C21 .
CMM C19 C20 C18 .
CMM H19 C19 . .
CMM C18 C19 H18 .
CMM H18 C18 . .
CMM C21 C20 C22 .
CMM H21 C21 . .
CMM C22 C21 C17 .
CMM H22 C22 . .
CMM C17 C22 C16 .
CMM C16 C17 C15 .
CMM H161 C16 . .
CMM H162 C16 . .
CMM C15 C16 C5 .
CMM H151 C15 . .
CMM H152 C15 . .
CMM C5 C15 C6 .
CMM C4 C5 N9 .
CMM N9 C4 C8 .
CMM H9 N9 . .
CMM C8 N9 H8 .
CMM H8 C8 . .
CMM C6 C5 C1 .
CMM H6 C6 . .
CMM C1 C6 C2 .
CMM H1 C1 . .
CMM C2 C1 C3 .
CMM H2 C2 . .
CMM C3 C2 C7 .
CMM C7 C3 C10 .
CMM C10 C7 C11 .
CMM O14 C10 . .
CMM C11 C10 O12 .
CMM O13 C11 . .
CMM O12 C11 . END
CMM C7 C8 . ADD
CMM C3 C4 . ADD
CMM C17 C18 . ADD
CMM C32 C33 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
CMM O13 C11 deloc 1.250 0.020
CMM O12 C11 deloc 1.250 0.020
CMM C11 C10 single 1.460 0.020
CMM O14 C10 double 1.220 0.020
CMM C10 C7 single 1.490 0.020
CMM C7 C8 double 1.387 0.020
CMM C7 C3 single 1.490 0.020
CMM C8 N9 single 1.350 0.020
CMM H8 C8 single 1.083 0.020
CMM C3 C4 single 1.490 0.020
CMM C3 C2 double 1.390 0.020
CMM N9 C4 single 1.340 0.020
CMM C4 C5 double 1.490 0.020
CMM H9 N9 single 1.040 0.020
CMM C2 C1 single 1.390 0.020
CMM H2 C2 single 1.083 0.020
CMM C1 C6 double 1.390 0.020
CMM H1 C1 single 1.083 0.020
CMM C6 C5 single 1.390 0.020
CMM H6 C6 single 1.083 0.020
CMM C5 C15 single 1.511 0.020
CMM C15 C16 single 1.524 0.020
CMM H151 C15 single 1.092 0.020
CMM H152 C15 single 1.092 0.020
CMM C16 C17 single 1.511 0.020
CMM H161 C16 single 1.092 0.020
CMM H162 C16 single 1.092 0.020
CMM C17 C18 single 1.390 0.020
CMM C17 C22 double 1.390 0.020
CMM C18 C19 double 1.390 0.020
CMM H18 C18 single 1.083 0.020
CMM C19 C20 single 1.390 0.020
CMM H19 C19 single 1.083 0.020
CMM C22 C21 single 1.390 0.020
CMM H22 C22 single 1.083 0.020
CMM C21 C20 double 1.390 0.020
CMM H21 C21 single 1.083 0.020
CMM C20 C23 single 1.511 0.020
CMM C23 C24 single 1.524 0.020
CMM H231 C23 single 1.092 0.020
CMM H232 C23 single 1.092 0.020
CMM C25 C24 single 1.500 0.020
CMM C24 N29 single 1.450 0.020
CMM H24 C24 single 1.099 0.020
CMM O26 C25 deloc 1.454 0.020
CMM O28 C25 deloc 1.220 0.020
CMM C27 O26 single 1.426 0.020
CMM H271 C27 single 1.059 0.020
CMM H272 C27 single 1.059 0.020
CMM H273 C27 single 1.059 0.020
CMM N29 C30 single 1.330 0.020
CMM H29 N29 single 1.010 0.020
CMM C30 O38 double 1.220 0.020
CMM C31 C30 single 1.510 0.020
CMM C32 C31 single 1.524 0.020
CMM H311 C31 single 1.092 0.020
CMM H312 C31 single 1.092 0.020
CMM C32 C33 single 1.524 0.020
CMM C37 C32 single 1.524 0.020
CMM H32 C32 single 1.099 0.020
CMM C33 N34 single 1.455 0.020
CMM H331 C33 single 1.092 0.020
CMM H332 C33 single 1.092 0.020
CMM C36 C37 single 1.524 0.020
CMM H371 C37 single 1.092 0.020
CMM H372 C37 single 1.092 0.020
CMM C35 C36 single 1.524 0.020
CMM H361 C36 single 1.092 0.020
CMM H362 C36 single 1.092 0.020
CMM N34 C35 single 1.455 0.020
CMM H351 C35 single 1.092 0.020
CMM H352 C35 single 1.092 0.020
CMM C39 N34 single 1.330 0.020
CMM N41 C39 double 1.260 0.020
CMM N40 C39 single 1.332 0.020
CMM H41 N41 single 0.954 0.020
CMM H401 N40 single 1.010 0.020
CMM H402 N40 single 1.010 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
CMM O38 C30 C31 120.500 3.000
CMM O38 C30 N29 123.000 3.000
CMM C31 C30 N29 116.500 3.000
CMM C30 C31 H311 109.470 3.000
CMM C30 C31 H312 109.470 3.000
CMM C30 C31 C32 109.470 3.000
CMM H311 C31 H312 107.900 3.000
CMM H311 C31 C32 109.470 3.000
CMM H312 C31 C32 109.470 3.000
CMM C31 C32 H32 108.340 3.000
CMM C31 C32 C37 109.470 3.000
CMM C31 C32 C33 109.470 3.000
CMM H32 C32 C37 108.340 3.000
CMM H32 C32 C33 108.340 3.000
CMM C37 C32 C33 109.470 3.000
CMM C32 C37 H371 109.470 3.000
CMM C32 C37 H372 109.470 3.000
CMM C32 C37 C36 111.000 3.000
CMM H371 C37 H372 107.900 3.000
CMM H371 C37 C36 109.470 3.000
CMM H372 C37 C36 109.470 3.000
CMM C37 C36 H361 109.470 3.000
CMM C37 C36 H362 109.470 3.000
CMM C37 C36 C35 111.000 3.000
CMM H361 C36 H362 107.900 3.000
CMM H361 C36 C35 109.470 3.000
CMM H362 C36 C35 109.470 3.000
CMM C36 C35 H351 109.470 3.000
CMM C36 C35 H352 109.470 3.000
CMM C36 C35 N34 105.000 3.000
CMM H351 C35 H352 107.900 3.000
CMM H351 C35 N34 109.470 3.000
CMM H352 C35 N34 109.470 3.000
CMM C35 N34 C39 127.000 3.000
CMM C35 N34 C33 120.000 3.000
CMM C39 N34 C33 127.000 3.000
CMM N34 C39 N40 120.000 3.000
CMM N34 C39 N41 120.000 3.000
CMM N40 C39 N41 120.000 3.000
CMM C39 N40 H402 120.000 3.000
CMM C39 N40 H401 120.000 3.000
CMM H402 N40 H401 120.000 3.000
CMM C39 N41 H41 120.000 3.000
CMM N34 C33 H332 109.470 3.000
CMM N34 C33 H331 109.470 3.000
CMM N34 C33 C32 105.000 3.000
CMM H332 C33 H331 107.900 3.000
CMM H332 C33 C32 109.470 3.000
CMM H331 C33 C32 109.470 3.000
CMM C30 N29 H29 120.000 3.000
CMM C30 N29 C24 121.500 3.000
CMM H29 N29 C24 118.500 3.000
CMM N29 C24 H24 108.550 3.000
CMM N29 C24 C25 111.600 3.000
CMM N29 C24 C23 110.000 3.000
CMM H24 C24 C25 108.810 3.000
CMM H24 C24 C23 108.340 3.000
CMM C25 C24 C23 109.470 3.000
CMM C24 C25 O28 120.500 3.000
CMM C24 C25 O26 120.000 3.000
CMM O28 C25 O26 119.000 3.000
CMM C25 O26 C27 120.000 3.000
CMM O26 C27 H273 109.470 3.000
CMM O26 C27 H272 109.470 3.000
CMM O26 C27 H271 109.470 3.000
CMM H273 C27 H272 109.470 3.000
CMM H273 C27 H271 109.470 3.000
CMM H272 C27 H271 109.470 3.000
CMM C24 C23 H231 109.470 3.000
CMM C24 C23 H232 109.470 3.000
CMM C24 C23 C20 109.470 3.000
CMM H231 C23 H232 107.900 3.000
CMM H231 C23 C20 109.470 3.000
CMM H232 C23 C20 109.470 3.000
CMM C23 C20 C19 120.000 3.000
CMM C23 C20 C21 120.000 3.000
CMM C19 C20 C21 120.000 3.000
CMM C20 C19 H19 120.000 3.000
CMM C20 C19 C18 120.000 3.000
CMM H19 C19 C18 120.000 3.000
CMM C19 C18 H18 120.000 3.000
CMM C19 C18 C17 120.000 3.000
CMM H18 C18 C17 120.000 3.000
CMM C20 C21 H21 120.000 3.000
CMM C20 C21 C22 120.000 3.000
CMM H21 C21 C22 120.000 3.000
CMM C21 C22 H22 120.000 3.000
CMM C21 C22 C17 120.000 3.000
CMM H22 C22 C17 120.000 3.000
CMM C22 C17 C16 120.000 3.000
CMM C22 C17 C18 120.000 3.000
CMM C16 C17 C18 120.000 3.000
CMM C17 C16 H161 109.470 3.000
CMM C17 C16 H162 109.470 3.000
CMM C17 C16 C15 109.470 3.000
CMM H161 C16 H162 107.900 3.000
CMM H161 C16 C15 109.470 3.000
CMM H162 C16 C15 109.470 3.000
CMM C16 C15 H151 109.470 3.000
CMM C16 C15 H152 109.470 3.000
CMM C16 C15 C5 109.470 3.000
CMM H151 C15 H152 107.900 3.000
CMM H151 C15 C5 109.470 3.000
CMM H152 C15 C5 109.470 3.000
CMM C15 C5 C4 120.000 3.000
CMM C15 C5 C6 120.000 3.000
CMM C4 C5 C6 120.000 3.000
CMM C5 C4 N9 132.000 3.000
CMM C5 C4 C3 120.000 3.000
CMM N9 C4 C3 108.000 3.000
CMM C4 N9 H9 126.000 3.000
CMM C4 N9 C8 108.000 3.000
CMM H9 N9 C8 126.000 3.000
CMM N9 C8 H8 126.000 3.000
CMM N9 C8 C7 108.000 3.000
CMM H8 C8 C7 126.000 3.000
CMM C5 C6 H6 120.000 3.000
CMM C5 C6 C1 120.000 3.000
CMM H6 C6 C1 120.000 3.000
CMM C6 C1 H1 120.000 3.000
CMM C6 C1 C2 120.000 3.000
CMM H1 C1 C2 120.000 3.000
CMM C1 C2 H2 120.000 3.000
CMM C1 C2 C3 120.000 3.000
CMM H2 C2 C3 120.000 3.000
CMM C2 C3 C7 126.000 3.000
CMM C2 C3 C4 120.000 3.000
CMM C7 C3 C4 108.000 3.000
CMM C3 C7 C10 108.000 3.000
CMM C3 C7 C8 108.000 3.000
CMM C10 C7 C8 126.000 3.000
CMM C7 C10 O14 120.500 3.000
CMM C7 C10 C11 120.000 3.000
CMM O14 C10 C11 120.500 3.000
CMM C10 C11 O13 120.000 3.000
CMM C10 C11 O12 120.000 3.000
CMM O13 C11 O12 123.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
CMM var_1 O38 C30 C31 C32 -0.031 20.000 3
CMM var_2 C30 C31 C32 C37 -179.933 20.000 3
CMM var_3 C31 C32 C33 N34 180.000 20.000 3
CMM var_4 C31 C32 C37 C36 180.000 20.000 3
CMM var_5 C32 C37 C36 C35 -60.000 20.000 3
CMM var_6 C37 C36 C35 N34 60.000 20.000 3
CMM var_7 C36 C35 N34 C33 -60.000 20.000 1
CMM CONST_1 C35 N34 C39 N41 180.000 0.000 0
CMM CONST_2 N34 C39 N40 H401 180.000 0.000 0
CMM CONST_3 N34 C39 N41 H41 180.000 0.000 0
CMM var_8 C35 N34 C33 C32 60.000 20.000 1
CMM CONST_4 O38 C30 N29 C24 0.000 0.000 0
CMM var_9 C30 N29 C24 C23 150.042 20.000 3
CMM var_10 N29 C24 C25 O26 -30.006 20.000 3
CMM var_11 C24 C25 O26 C27 -179.986 20.000 1
CMM var_12 C25 O26 C27 H271 -179.969 20.000 1
CMM var_13 N29 C24 C23 C20 -60.017 20.000 3
CMM var_14 C24 C23 C20 C21 -90.252 20.000 2
CMM CONST_5 C23 C20 C19 C18 180.000 0.000 0
CMM CONST_6 C20 C19 C18 C17 0.000 0.000 0
CMM CONST_7 C23 C20 C21 C22 180.000 0.000 0
CMM CONST_8 C20 C21 C22 C17 0.000 0.000 0
CMM CONST_9 C21 C22 C17 C16 180.000 0.000 0
CMM CONST_10 C22 C17 C18 C19 0.000 0.000 0
CMM var_15 C22 C17 C16 C15 -90.017 20.000 2
CMM var_16 C17 C16 C15 C5 179.989 20.000 3
CMM var_17 C16 C15 C5 C6 89.970 20.000 2
CMM CONST_11 C15 C5 C4 N9 0.000 0.000 0
CMM CONST_12 C5 C4 N9 C8 180.000 0.000 0
CMM CONST_13 C4 N9 C8 C7 0.000 0.000 0
CMM CONST_14 C15 C5 C6 C1 180.000 0.000 0
CMM CONST_15 C5 C6 C1 C2 0.000 0.000 0
CMM CONST_16 C6 C1 C2 C3 0.000 0.000 0
CMM CONST_17 C1 C2 C3 C7 180.000 0.000 0
CMM CONST_18 C2 C3 C4 C5 0.000 0.000 0
CMM CONST_19 C2 C3 C7 C10 0.000 0.000 0
CMM CONST_20 C3 C7 C8 N9 0.000 0.000 0
CMM var_18 C3 C7 C10 C11 -179.603 20.000 1
CMM var_19 C7 C10 C11 O12 179.976 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CMM chir_01 C24 C23 C25 N29 negativ
CMM chir_02 C32 C31 C33 C37 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CMM plan-1 C11 0.020
CMM plan-1 O13 0.020
CMM plan-1 O12 0.020
CMM plan-1 C10 0.020
CMM plan-2 C10 0.020
CMM plan-2 C11 0.020
CMM plan-2 O14 0.020
CMM plan-2 C7 0.020
CMM plan-3 C7 0.020
CMM plan-3 C10 0.020
CMM plan-3 C8 0.020
CMM plan-3 C3 0.020
CMM plan-3 N9 0.020
CMM plan-3 H8 0.020
CMM plan-3 C4 0.020
CMM plan-3 C2 0.020
CMM plan-3 C1 0.020
CMM plan-3 C6 0.020
CMM plan-3 C5 0.020
CMM plan-3 H9 0.020
CMM plan-3 H2 0.020
CMM plan-3 H1 0.020
CMM plan-3 H6 0.020
CMM plan-3 C15 0.020
CMM plan-4 C17 0.020
CMM plan-4 C16 0.020
CMM plan-4 C18 0.020
CMM plan-4 C22 0.020
CMM plan-4 C19 0.020
CMM plan-4 C21 0.020
CMM plan-4 C20 0.020
CMM plan-4 H18 0.020
CMM plan-4 H19 0.020
CMM plan-4 H22 0.020
CMM plan-4 H21 0.020
CMM plan-4 C23 0.020
CMM plan-5 C25 0.020
CMM plan-5 C24 0.020
CMM plan-5 O26 0.020
CMM plan-5 O28 0.020
CMM plan-6 N29 0.020
CMM plan-6 C24 0.020
CMM plan-6 C30 0.020
CMM plan-6 H29 0.020
CMM plan-7 C30 0.020
CMM plan-7 N29 0.020
CMM plan-7 O38 0.020
CMM plan-7 C31 0.020
CMM plan-7 H29 0.020
CMM plan-8 N34 0.020
CMM plan-8 C33 0.020
CMM plan-8 C35 0.020
CMM plan-8 C39 0.020
CMM plan-9 C39 0.020
CMM plan-9 N34 0.020
CMM plan-9 N41 0.020
CMM plan-9 N40 0.020
CMM plan-9 H41 0.020
CMM plan-9 H402 0.020
CMM plan-9 H401 0.020
CMM plan-10 N40 0.020
CMM plan-10 C39 0.020
CMM plan-10 H401 0.020
CMM plan-10 H402 0.020
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