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
|
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
MH4 MH4 '1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-' non-polymer 72 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MH4
#
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
MH4 O23 O O 0.000 0.000 0.000 0.000
MH4 C21 C C 0.000 -0.435 1.126 0.143
MH4 N22 N NH1 0.000 0.415 2.170 0.224
MH4 H22 H H 0.000 0.054 3.106 0.345
MH4 C32 C CH2 0.000 1.859 1.949 0.136
MH4 H321 H H 0.000 2.098 1.486 -0.824
MH4 H322 H H 0.000 2.175 1.288 0.946
MH4 C33 C CR6 0.000 2.579 3.268 0.252
MH4 C34 C CR16 0.000 2.870 4.018 -0.877
MH4 H34 H H 0.000 2.588 3.662 -1.860
MH4 C35 C CR6 0.000 3.527 5.225 -0.731
MH4 C39 C CH3 0.000 3.844 6.053 -1.950
MH4 H393 H H 0.000 3.108 5.884 -2.693
MH4 H392 H H 0.000 3.853 7.079 -1.688
MH4 H391 H H 0.000 4.795 5.777 -2.326
MH4 N36 N NRD6 0.000 3.883 5.660 0.462
MH4 C37 C CR16 0.000 3.626 4.971 1.556
MH4 H37 H H 0.000 3.934 5.360 2.518
MH4 C38 C CR16 0.000 2.968 3.758 1.489
MH4 H38 H H 0.000 2.760 3.196 2.391
MH4 C20 C CR5 0.000 -1.892 1.350 0.226
MH4 N19 N NRD5 0.000 -2.501 2.516 0.388
MH4 N18 N NR5 0.000 -3.782 2.358 0.418
MH4 C24 C CH3 0.000 -4.763 3.435 0.575
MH4 H243 H H 0.000 -5.618 3.057 1.068
MH4 H242 H H 0.000 -4.335 4.214 1.149
MH4 H241 H H 0.000 -5.033 3.802 -0.379
MH4 C17 C CR5 0.000 -4.080 1.049 0.287
MH4 C16 C CR5 0.000 -2.887 0.375 0.154
MH4 C10 C CR6 0.000 -5.356 0.313 0.285
MH4 C11 C CR6 0.000 -5.292 -1.080 0.437
MH4 C9 C CH2 0.000 -3.987 -1.781 0.684
MH4 H91C H H 0.000 -4.089 -2.811 0.338
MH4 H92C H H 0.000 -3.803 -1.776 1.761
MH4 C8 C CH2 0.000 -2.817 -1.113 -0.037
MH4 H82C H H 0.000 -2.869 -1.347 -1.102
MH4 H81C H H 0.000 -1.878 -1.490 0.372
MH4 C12 C CR16 0.000 -6.477 -1.790 0.394
MH4 H12 H H 0.000 -6.473 -2.870 0.479
MH4 N13 N NRD6 0.000 -7.617 -1.133 0.249
MH4 C14 C CR6 0.000 -7.645 0.189 0.148
MH4 N15 N NRD6 0.000 -6.532 0.910 0.169
MH4 N1 N NH1 0.000 -8.865 0.832 0.019
MH4 H1 H H 0.000 -8.907 1.841 0.026
MH4 C2 C CR6 0.000 -10.040 0.083 -0.122
MH4 C3 C CR16 0.000 -10.016 -1.125 -0.805
MH4 H3 H H 0.000 -9.089 -1.487 -1.232
MH4 C4 C CR16 0.000 -11.174 -1.866 -0.939
MH4 H4 H H 0.000 -11.153 -2.812 -1.466
MH4 C5 C CR6 0.000 -12.364 -1.398 -0.398
MH4 C6 C CR16 0.000 -12.389 -0.187 0.280
MH4 H6 H H 0.000 -13.317 0.178 0.701
MH4 C7 C CR16 0.000 -11.231 0.552 0.418
MH4 H7 H H 0.000 -11.252 1.496 0.947
MH4 N25 N NT 0.000 -13.539 -2.147 -0.537
MH4 C26 C CH2 0.000 -14.136 -2.439 0.773
MH4 H261 H H 0.000 -14.324 -1.504 1.305
MH4 H262 H H 0.000 -13.451 -3.057 1.357
MH4 C27 C CH2 0.000 -15.456 -3.187 0.573
MH4 H271 H H 0.000 -16.150 -2.557 0.013
MH4 H272 H H 0.000 -15.888 -3.429 1.546
MH4 N28 N NT 0.000 -15.204 -4.427 -0.175
MH4 C31 C CH3 0.000 -16.436 -5.213 -0.321
MH4 H313 H H 0.000 -16.845 -5.409 0.636
MH4 H312 H H 0.000 -17.136 -4.668 -0.899
MH4 H311 H H 0.000 -16.215 -6.129 -0.805
MH4 C29 C CH2 0.000 -14.606 -4.136 -1.486
MH4 H291 H H 0.000 -15.292 -3.520 -2.071
MH4 H292 H H 0.000 -14.418 -5.072 -2.016
MH4 C30 C CH2 0.000 -13.286 -3.387 -1.286
MH4 H302 H H 0.000 -12.854 -3.144 -2.260
MH4 H301 H H 0.000 -12.590 -4.016 -0.727
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
MH4 O23 n/a C21 START
MH4 C21 O23 C20 .
MH4 N22 C21 C32 .
MH4 H22 N22 . .
MH4 C32 N22 C33 .
MH4 H321 C32 . .
MH4 H322 C32 . .
MH4 C33 C32 C34 .
MH4 C34 C33 C35 .
MH4 H34 C34 . .
MH4 C35 C34 N36 .
MH4 C39 C35 H391 .
MH4 H393 C39 . .
MH4 H392 C39 . .
MH4 H391 C39 . .
MH4 N36 C35 C37 .
MH4 C37 N36 C38 .
MH4 H37 C37 . .
MH4 C38 C37 H38 .
MH4 H38 C38 . .
MH4 C20 C21 N19 .
MH4 N19 C20 N18 .
MH4 N18 N19 C17 .
MH4 C24 N18 H241 .
MH4 H243 C24 . .
MH4 H242 C24 . .
MH4 H241 C24 . .
MH4 C17 N18 C10 .
MH4 C16 C17 . .
MH4 C10 C17 C11 .
MH4 C11 C10 C12 .
MH4 C9 C11 C8 .
MH4 H91C C9 . .
MH4 H92C C9 . .
MH4 C8 C9 H81C .
MH4 H82C C8 . .
MH4 H81C C8 . .
MH4 C12 C11 N13 .
MH4 H12 C12 . .
MH4 N13 C12 C14 .
MH4 C14 N13 N1 .
MH4 N15 C14 . .
MH4 N1 C14 C2 .
MH4 H1 N1 . .
MH4 C2 N1 C3 .
MH4 C3 C2 C4 .
MH4 H3 C3 . .
MH4 C4 C3 C5 .
MH4 H4 C4 . .
MH4 C5 C4 N25 .
MH4 C6 C5 C7 .
MH4 H6 C6 . .
MH4 C7 C6 H7 .
MH4 H7 C7 . .
MH4 N25 C5 C26 .
MH4 C26 N25 C27 .
MH4 H261 C26 . .
MH4 H262 C26 . .
MH4 C27 C26 N28 .
MH4 H271 C27 . .
MH4 H272 C27 . .
MH4 N28 C27 C29 .
MH4 C31 N28 H311 .
MH4 H313 C31 . .
MH4 H312 C31 . .
MH4 H311 C31 . .
MH4 C29 N28 C30 .
MH4 H291 C29 . .
MH4 H292 C29 . .
MH4 C30 C29 H301 .
MH4 H302 C30 . .
MH4 H301 C30 . END
MH4 C33 C38 . ADD
MH4 C20 C16 . ADD
MH4 C16 C8 . ADD
MH4 C10 N15 . ADD
MH4 C2 C7 . ADD
MH4 N25 C30 . 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
MH4 C21 O23 double 1.220 0.020
MH4 N22 C21 single 1.330 0.020
MH4 C20 C21 single 1.490 0.020
MH4 C32 N22 single 1.450 0.020
MH4 C33 C32 single 1.511 0.020
MH4 C33 C38 double 1.390 0.020
MH4 C34 C33 single 1.390 0.020
MH4 C38 C37 single 1.390 0.020
MH4 C37 N36 double 1.337 0.020
MH4 N36 C35 single 1.350 0.020
MH4 C39 C35 single 1.506 0.020
MH4 C35 C34 double 1.390 0.020
MH4 C20 C16 single 1.490 0.020
MH4 N19 C20 double 1.350 0.020
MH4 C16 C8 single 1.510 0.020
MH4 C16 C17 double 1.490 0.020
MH4 C8 C9 single 1.524 0.020
MH4 N18 N19 single 1.402 0.020
MH4 C24 N18 single 1.485 0.020
MH4 C17 N18 single 1.337 0.020
MH4 C10 C17 single 1.490 0.020
MH4 C10 N15 single 1.350 0.020
MH4 C11 C10 double 1.487 0.020
MH4 N15 C14 double 1.350 0.020
MH4 C14 N13 single 1.350 0.020
MH4 N1 C14 single 1.350 0.020
MH4 N13 C12 double 1.337 0.020
MH4 C12 C11 single 1.390 0.020
MH4 C9 C11 single 1.511 0.020
MH4 C2 N1 single 1.350 0.020
MH4 C2 C7 single 1.390 0.020
MH4 C3 C2 double 1.390 0.020
MH4 C7 C6 double 1.390 0.020
MH4 C6 C5 single 1.390 0.020
MH4 C5 C4 double 1.390 0.020
MH4 N25 C5 single 1.405 0.020
MH4 C4 C3 single 1.390 0.020
MH4 N25 C30 single 1.469 0.020
MH4 C26 N25 single 1.469 0.020
MH4 C30 C29 single 1.524 0.020
MH4 C29 N28 single 1.469 0.020
MH4 C31 N28 single 1.469 0.020
MH4 N28 C27 single 1.469 0.020
MH4 C27 C26 single 1.524 0.020
MH4 H22 N22 single 1.010 0.020
MH4 H321 C32 single 1.092 0.020
MH4 H322 C32 single 1.092 0.020
MH4 H38 C38 single 1.083 0.020
MH4 H34 C34 single 1.083 0.020
MH4 H37 C37 single 1.083 0.020
MH4 H391 C39 single 1.059 0.020
MH4 H392 C39 single 1.059 0.020
MH4 H393 C39 single 1.059 0.020
MH4 H81C C8 single 1.092 0.020
MH4 H82C C8 single 1.092 0.020
MH4 H91C C9 single 1.092 0.020
MH4 H92C C9 single 1.092 0.020
MH4 H241 C24 single 1.059 0.020
MH4 H242 C24 single 1.059 0.020
MH4 H243 C24 single 1.059 0.020
MH4 H1 N1 single 1.010 0.020
MH4 H12 C12 single 1.083 0.020
MH4 H7 C7 single 1.083 0.020
MH4 H3 C3 single 1.083 0.020
MH4 H6 C6 single 1.083 0.020
MH4 H4 C4 single 1.083 0.020
MH4 H301 C30 single 1.092 0.020
MH4 H302 C30 single 1.092 0.020
MH4 H261 C26 single 1.092 0.020
MH4 H262 C26 single 1.092 0.020
MH4 H291 C29 single 1.092 0.020
MH4 H292 C29 single 1.092 0.020
MH4 H311 C31 single 1.059 0.020
MH4 H312 C31 single 1.059 0.020
MH4 H313 C31 single 1.059 0.020
MH4 H271 C27 single 1.092 0.020
MH4 H272 C27 single 1.092 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
MH4 O23 C21 N22 123.000 3.000
MH4 O23 C21 C20 120.500 3.000
MH4 N22 C21 C20 120.000 3.000
MH4 C21 N22 H22 120.000 3.000
MH4 C21 N22 C32 121.500 3.000
MH4 H22 N22 C32 118.500 3.000
MH4 N22 C32 H321 109.470 3.000
MH4 N22 C32 H322 109.470 3.000
MH4 N22 C32 C33 109.500 3.000
MH4 H321 C32 H322 107.900 3.000
MH4 H321 C32 C33 109.470 3.000
MH4 H322 C32 C33 109.470 3.000
MH4 C32 C33 C34 120.000 3.000
MH4 C32 C33 C38 120.000 3.000
MH4 C34 C33 C38 120.000 3.000
MH4 C33 C34 H34 120.000 3.000
MH4 C33 C34 C35 120.000 3.000
MH4 H34 C34 C35 120.000 3.000
MH4 C34 C35 C39 120.000 3.000
MH4 C34 C35 N36 120.000 3.000
MH4 C39 C35 N36 120.000 3.000
MH4 C35 C39 H393 109.470 3.000
MH4 C35 C39 H392 109.470 3.000
MH4 C35 C39 H391 109.470 3.000
MH4 H393 C39 H392 109.470 3.000
MH4 H393 C39 H391 109.470 3.000
MH4 H392 C39 H391 109.470 3.000
MH4 C35 N36 C37 120.000 3.000
MH4 N36 C37 H37 120.000 3.000
MH4 N36 C37 C38 120.000 3.000
MH4 H37 C37 C38 120.000 3.000
MH4 C37 C38 H38 120.000 3.000
MH4 C37 C38 C33 120.000 3.000
MH4 H38 C38 C33 120.000 3.000
MH4 C21 C20 N19 126.000 3.000
MH4 C21 C20 C16 117.000 3.000
MH4 N19 C20 C16 108.000 3.000
MH4 C20 N19 N18 108.000 3.000
MH4 N19 N18 C24 108.000 3.000
MH4 N19 N18 C17 108.000 3.000
MH4 C24 N18 C17 126.000 3.000
MH4 N18 C24 H243 109.470 3.000
MH4 N18 C24 H242 109.470 3.000
MH4 N18 C24 H241 109.470 3.000
MH4 H243 C24 H242 109.470 3.000
MH4 H243 C24 H241 109.470 3.000
MH4 H242 C24 H241 109.470 3.000
MH4 N18 C17 C16 108.000 3.000
MH4 N18 C17 C10 126.000 3.000
MH4 C16 C17 C10 126.000 3.000
MH4 C17 C16 C20 108.000 3.000
MH4 C17 C16 C8 126.000 3.000
MH4 C20 C16 C8 126.000 3.000
MH4 C17 C10 C11 120.000 3.000
MH4 C17 C10 N15 120.000 3.000
MH4 C11 C10 N15 120.000 3.000
MH4 C10 C11 C9 120.000 3.000
MH4 C10 C11 C12 120.000 3.000
MH4 C9 C11 C12 120.000 3.000
MH4 C11 C9 H91C 109.470 3.000
MH4 C11 C9 H92C 109.470 3.000
MH4 C11 C9 C8 109.470 3.000
MH4 H91C C9 H92C 107.900 3.000
MH4 H91C C9 C8 109.470 3.000
MH4 H92C C9 C8 109.470 3.000
MH4 C9 C8 H82C 109.470 3.000
MH4 C9 C8 H81C 109.470 3.000
MH4 C9 C8 C16 109.470 3.000
MH4 H82C C8 H81C 107.900 3.000
MH4 H82C C8 C16 109.470 3.000
MH4 H81C C8 C16 109.470 3.000
MH4 C11 C12 H12 120.000 3.000
MH4 C11 C12 N13 120.000 3.000
MH4 H12 C12 N13 120.000 3.000
MH4 C12 N13 C14 120.000 3.000
MH4 N13 C14 N15 120.000 3.000
MH4 N13 C14 N1 120.000 3.000
MH4 N15 C14 N1 120.000 3.000
MH4 C14 N15 C10 120.000 3.000
MH4 C14 N1 H1 120.000 3.000
MH4 C14 N1 C2 120.000 3.000
MH4 H1 N1 C2 120.000 3.000
MH4 N1 C2 C3 120.000 3.000
MH4 N1 C2 C7 120.000 3.000
MH4 C3 C2 C7 120.000 3.000
MH4 C2 C3 H3 120.000 3.000
MH4 C2 C3 C4 120.000 3.000
MH4 H3 C3 C4 120.000 3.000
MH4 C3 C4 H4 120.000 3.000
MH4 C3 C4 C5 120.000 3.000
MH4 H4 C4 C5 120.000 3.000
MH4 C4 C5 C6 120.000 3.000
MH4 C4 C5 N25 120.000 3.000
MH4 C6 C5 N25 120.000 3.000
MH4 C5 C6 H6 120.000 3.000
MH4 C5 C6 C7 120.000 3.000
MH4 H6 C6 C7 120.000 3.000
MH4 C6 C7 H7 120.000 3.000
MH4 C6 C7 C2 120.000 3.000
MH4 H7 C7 C2 120.000 3.000
MH4 C5 N25 C26 109.500 3.000
MH4 C5 N25 C30 109.500 3.000
MH4 C26 N25 C30 109.470 3.000
MH4 N25 C26 H261 109.470 3.000
MH4 N25 C26 H262 109.470 3.000
MH4 N25 C26 C27 109.470 3.000
MH4 H261 C26 H262 107.900 3.000
MH4 H261 C26 C27 109.470 3.000
MH4 H262 C26 C27 109.470 3.000
MH4 C26 C27 H271 109.470 3.000
MH4 C26 C27 H272 109.470 3.000
MH4 C26 C27 N28 109.470 3.000
MH4 H271 C27 H272 107.900 3.000
MH4 H271 C27 N28 109.470 3.000
MH4 H272 C27 N28 109.470 3.000
MH4 C27 N28 C31 109.470 3.000
MH4 C27 N28 C29 109.470 3.000
MH4 C31 N28 C29 109.470 3.000
MH4 N28 C31 H313 109.470 3.000
MH4 N28 C31 H312 109.470 3.000
MH4 N28 C31 H311 109.470 3.000
MH4 H313 C31 H312 109.470 3.000
MH4 H313 C31 H311 109.470 3.000
MH4 H312 C31 H311 109.470 3.000
MH4 N28 C29 H291 109.470 3.000
MH4 N28 C29 H292 109.470 3.000
MH4 N28 C29 C30 109.470 3.000
MH4 H291 C29 H292 107.900 3.000
MH4 H291 C29 C30 109.470 3.000
MH4 H292 C29 C30 109.470 3.000
MH4 C29 C30 H302 109.470 3.000
MH4 C29 C30 H301 109.470 3.000
MH4 C29 C30 N25 109.470 3.000
MH4 H302 C30 H301 107.900 3.000
MH4 H302 C30 N25 109.470 3.000
MH4 H301 C30 N25 109.470 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
MH4 CONST_1 O23 C21 N22 C32 0.000 0.000 0
MH4 var_1 C21 N22 C32 C33 179.960 20.000 3
MH4 var_2 N22 C32 C33 C34 -90.295 20.000 2
MH4 CONST_2 C32 C33 C38 C37 180.000 0.000 0
MH4 CONST_3 C32 C33 C34 C35 180.000 0.000 0
MH4 CONST_4 C33 C34 C35 N36 0.000 0.000 0
MH4 var_3 C34 C35 C39 H391 -89.724 20.000 1
MH4 CONST_5 C34 C35 N36 C37 0.000 0.000 0
MH4 CONST_6 C35 N36 C37 C38 0.000 0.000 0
MH4 CONST_7 N36 C37 C38 C33 0.000 0.000 0
MH4 var_4 O23 C21 C20 N19 179.645 20.000 1
MH4 CONST_8 C21 C20 C16 C17 180.000 0.000 0
MH4 CONST_9 C21 C20 N19 N18 180.000 0.000 0
MH4 CONST_10 C20 N19 N18 C17 0.000 0.000 0
MH4 var_5 N19 N18 C24 H241 90.038 20.000 1
MH4 CONST_11 N19 N18 C17 C10 180.000 0.000 0
MH4 CONST_12 N18 C17 C16 C20 0.000 0.000 0
MH4 var_6 C17 C16 C8 C9 -30.000 20.000 2
MH4 var_7 N18 C17 C10 C11 180.000 20.000 1
MH4 CONST_13 C17 C10 N15 C14 180.000 0.000 0
MH4 CONST_14 C17 C10 C11 C12 180.000 0.000 0
MH4 var_8 C10 C11 C9 C8 -30.000 20.000 2
MH4 var_9 C11 C9 C8 C16 60.000 20.000 3
MH4 CONST_15 C10 C11 C12 N13 0.000 0.000 0
MH4 CONST_16 C11 C12 N13 C14 0.000 0.000 0
MH4 CONST_17 C12 N13 C14 N1 180.000 0.000 0
MH4 CONST_18 N13 C14 N15 C10 0.000 0.000 0
MH4 var_10 N13 C14 N1 C2 -5.539 20.000 1
MH4 var_11 C14 N1 C2 C3 -33.731 20.000 1
MH4 CONST_19 N1 C2 C7 C6 180.000 0.000 0
MH4 CONST_20 N1 C2 C3 C4 180.000 0.000 0
MH4 CONST_21 C2 C3 C4 C5 0.000 0.000 0
MH4 CONST_22 C3 C4 C5 N25 180.000 0.000 0
MH4 CONST_23 C4 C5 C6 C7 0.000 0.000 0
MH4 CONST_24 C5 C6 C7 C2 0.000 0.000 0
MH4 var_12 C4 C5 N25 C26 123.762 20.000 1
MH4 var_13 C5 N25 C30 C29 180.000 20.000 1
MH4 var_14 C5 N25 C26 C27 180.000 20.000 1
MH4 var_15 N25 C26 C27 N28 60.000 20.000 3
MH4 var_16 C26 C27 N28 C29 -60.000 20.000 1
MH4 var_17 C27 N28 C31 H311 -176.210 20.000 1
MH4 var_18 C27 N28 C29 C30 60.000 20.000 1
MH4 var_19 N28 C29 C30 N25 -60.000 20.000 3
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
MH4 chir_01 N25 C5 C30 C26 negativ
MH4 chir_02 N28 C29 C31 C27 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
MH4 plan-1 C21 0.020
MH4 plan-1 O23 0.020
MH4 plan-1 N22 0.020
MH4 plan-1 C20 0.020
MH4 plan-1 H22 0.020
MH4 plan-2 N22 0.020
MH4 plan-2 C21 0.020
MH4 plan-2 C32 0.020
MH4 plan-2 H22 0.020
MH4 plan-3 C33 0.020
MH4 plan-3 C32 0.020
MH4 plan-3 C38 0.020
MH4 plan-3 C34 0.020
MH4 plan-3 C37 0.020
MH4 plan-3 N36 0.020
MH4 plan-3 C35 0.020
MH4 plan-3 H38 0.020
MH4 plan-3 H37 0.020
MH4 plan-3 C39 0.020
MH4 plan-3 H34 0.020
MH4 plan-4 C20 0.020
MH4 plan-4 C21 0.020
MH4 plan-4 C16 0.020
MH4 plan-4 N19 0.020
MH4 plan-4 N18 0.020
MH4 plan-4 C17 0.020
MH4 plan-4 C8 0.020
MH4 plan-4 C24 0.020
MH4 plan-4 C10 0.020
MH4 plan-5 C10 0.020
MH4 plan-5 C17 0.020
MH4 plan-5 N15 0.020
MH4 plan-5 C11 0.020
MH4 plan-5 C14 0.020
MH4 plan-5 N13 0.020
MH4 plan-5 C12 0.020
MH4 plan-5 N1 0.020
MH4 plan-5 H12 0.020
MH4 plan-5 C9 0.020
MH4 plan-5 H1 0.020
MH4 plan-6 N1 0.020
MH4 plan-6 C14 0.020
MH4 plan-6 C2 0.020
MH4 plan-6 H1 0.020
MH4 plan-7 C2 0.020
MH4 plan-7 N1 0.020
MH4 plan-7 C7 0.020
MH4 plan-7 C3 0.020
MH4 plan-7 C6 0.020
MH4 plan-7 C5 0.020
MH4 plan-7 C4 0.020
MH4 plan-7 H7 0.020
MH4 plan-7 H6 0.020
MH4 plan-7 N25 0.020
MH4 plan-7 H4 0.020
MH4 plan-7 H3 0.020
MH4 plan-7 H1 0.020
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