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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561
|
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
IH2 IH2 '"2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3' non-polymer 75 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IH2
#
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
IH2 O12 O O 0.000 0.000 0.000 0.000
IH2 C12 C C 0.000 -0.349 -1.141 -0.218
IH2 N9 N NH1 0.000 0.419 -2.170 0.190
IH2 HN9 H H 0.000 0.128 -3.120 0.008
IH2 C1 C CH2 0.000 1.675 -1.912 0.899
IH2 H11 H H 0.000 1.467 -1.356 1.815
IH2 H12 H H 0.000 2.338 -1.324 0.260
IH2 C2 C CH1 0.000 2.347 -3.241 1.248
IH2 H2 H H 0.000 2.555 -3.800 0.325
IH2 C3 C CH2 0.000 1.417 -4.063 2.142
IH2 H31 H H 0.000 0.481 -4.254 1.615
IH2 H32A H H 0.000 1.210 -3.507 3.059
IH2 C4 C CH2 0.000 2.089 -5.392 2.490
IH2 H41 H H 0.000 2.296 -5.947 1.572
IH2 H42 H H 0.000 1.425 -5.980 3.127
IH2 C5 C CH1 0.000 3.401 -5.122 3.231
IH2 H5 H H 0.000 3.193 -4.564 4.154
IH2 C6 C CH2 0.000 4.331 -4.301 2.336
IH2 H61 H H 0.000 4.538 -4.857 1.420
IH2 H62 H H 0.000 5.267 -4.109 2.864
IH2 C7 C CH2 0.000 3.659 -2.971 1.987
IH2 H72 H H 0.000 4.323 -2.385 1.349
IH2 H71 H H 0.000 3.453 -2.416 2.905
IH2 C8 C C 0.000 4.063 -6.432 3.575
IH2 N11 N N 0.000 4.894 -6.974 2.746
IH2 HN11 H H 0.000 5.320 -7.807 2.955
IH2 N10 N NH2 0.000 3.784 -7.049 4.765
IH2 H102 H H 0.000 3.132 -6.632 5.426
IH2 H101 H H 0.000 4.225 -7.933 5.008
IH2 C13 C CH1 0.000 -1.640 -1.407 -0.946
IH2 H13 H H 0.000 -2.320 -1.983 -0.303
IH2 C14 C C1 0.000 -1.364 -2.175 -2.219
IH2 H14 H H 0.000 -1.423 -3.250 -2.200
IH2 C15 C C 0.000 -1.055 -1.580 -3.340
IH2 C16 C CH3 0.000 -0.793 -2.424 -4.561
IH2 H163 H H 0.000 -1.482 -2.167 -5.324
IH2 H162 H H 0.000 0.194 -2.252 -4.907
IH2 H161 H H 0.000 -0.907 -3.448 -4.316
IH2 C17 C CH2 0.000 -0.943 -0.078 -3.455
IH2 H172 H H 0.000 -1.153 0.244 -4.476
IH2 H171 H H 0.000 0.057 0.254 -3.168
IH2 N19 N NR5 0.000 -2.269 -0.138 -1.325
IH2 N18 N NR5 0.000 -1.935 0.505 -2.541
IH2 C22 C CR5 0.000 -3.180 0.618 -0.717
IH2 O22 O O 0.000 -3.703 0.382 0.354
IH2 N21 N NR5 0.000 -3.422 1.694 -1.497
IH2 C20 C CR5 0.000 -2.659 1.620 -2.609
IH2 O20 O O 0.000 -2.638 2.430 -3.515
IH2 C23 C CH2 0.000 -4.364 2.773 -1.186
IH2 H231 H H 0.000 -4.010 3.704 -1.633
IH2 H232 H H 0.000 -4.433 2.894 -0.103
IH2 C24 C CH1 0.000 -5.742 2.426 -1.750
IH2 H24 H H 0.000 -6.096 1.489 -1.299
IH2 C31 C CR6 0.000 -5.646 2.260 -3.245
IH2 C36 C CR16 0.000 -6.044 1.076 -3.835
IH2 H36 H H 0.000 -6.426 0.267 -3.224
IH2 C35 C CR16 0.000 -5.955 0.924 -5.206
IH2 H35 H H 0.000 -6.266 -0.004 -5.670
IH2 C32 C CR16 0.000 -5.164 3.295 -4.024
IH2 H32 H H 0.000 -4.860 4.225 -3.562
IH2 C33 C CR16 0.000 -5.071 3.140 -5.395
IH2 H33 H H 0.000 -4.687 3.948 -6.006
IH2 C34 C CR16 0.000 -5.468 1.957 -5.986
IH2 H34 H H 0.000 -5.399 1.839 -7.060
IH2 C25 C CR6 0.000 -6.710 3.536 -1.429
IH2 C30 C CR16 0.000 -6.378 4.847 -1.713
IH2 H30 H H 0.000 -5.422 5.077 -2.166
IH2 C29 C CR16 0.000 -7.266 5.864 -1.419
IH2 H29 H H 0.000 -7.005 6.891 -1.640
IH2 C26 C CR16 0.000 -7.933 3.241 -0.857
IH2 H26 H H 0.000 -8.197 2.213 -0.642
IH2 C27 C CR16 0.000 -8.821 4.259 -0.560
IH2 H27 H H 0.000 -9.777 4.028 -0.106
IH2 C28 C CR16 0.000 -8.488 5.570 -0.841
IH2 H28 H H 0.000 -9.183 6.368 -0.610
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
IH2 O12 n/a C12 START
IH2 C12 O12 C13 .
IH2 N9 C12 C1 .
IH2 HN9 N9 . .
IH2 C1 N9 C2 .
IH2 H11 C1 . .
IH2 H12 C1 . .
IH2 C2 C1 C3 .
IH2 H2 C2 . .
IH2 C3 C2 C4 .
IH2 H31 C3 . .
IH2 H32A C3 . .
IH2 C4 C3 C5 .
IH2 H41 C4 . .
IH2 H42 C4 . .
IH2 C5 C4 C8 .
IH2 H5 C5 . .
IH2 C6 C5 C7 .
IH2 H61 C6 . .
IH2 H62 C6 . .
IH2 C7 C6 H71 .
IH2 H72 C7 . .
IH2 H71 C7 . .
IH2 C8 C5 N10 .
IH2 N11 C8 HN11 .
IH2 HN11 N11 . .
IH2 N10 C8 H101 .
IH2 H102 N10 . .
IH2 H101 N10 . .
IH2 C13 C12 N19 .
IH2 H13 C13 . .
IH2 C14 C13 C15 .
IH2 H14 C14 . .
IH2 C15 C14 C17 .
IH2 C16 C15 H161 .
IH2 H163 C16 . .
IH2 H162 C16 . .
IH2 H161 C16 . .
IH2 C17 C15 H171 .
IH2 H172 C17 . .
IH2 H171 C17 . .
IH2 N19 C13 C22 .
IH2 N18 N19 . .
IH2 C22 N19 N21 .
IH2 O22 C22 . .
IH2 N21 C22 C23 .
IH2 C20 N21 O20 .
IH2 O20 C20 . .
IH2 C23 N21 C24 .
IH2 H231 C23 . .
IH2 H232 C23 . .
IH2 C24 C23 C25 .
IH2 H24 C24 . .
IH2 C31 C24 C32 .
IH2 C36 C31 C35 .
IH2 H36 C36 . .
IH2 C35 C36 H35 .
IH2 H35 C35 . .
IH2 C32 C31 C33 .
IH2 H32 C32 . .
IH2 C33 C32 C34 .
IH2 H33 C33 . .
IH2 C34 C33 H34 .
IH2 H34 C34 . .
IH2 C25 C24 C26 .
IH2 C30 C25 C29 .
IH2 H30 C30 . .
IH2 C29 C30 H29 .
IH2 H29 C29 . .
IH2 C26 C25 C27 .
IH2 H26 C26 . .
IH2 C27 C26 C28 .
IH2 H27 C27 . .
IH2 C28 C27 H28 .
IH2 H28 C28 . END
IH2 C2 C7 . ADD
IH2 C17 N18 . ADD
IH2 N18 C20 . ADD
IH2 C28 C29 . ADD
IH2 C34 C35 . 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
IH2 C1 N9 single 1.450 0.020
IH2 N9 C12 single 1.330 0.020
IH2 HN9 N9 single 1.010 0.020
IH2 C2 C1 single 1.524 0.020
IH2 H11 C1 single 1.092 0.020
IH2 H12 C1 single 1.092 0.020
IH2 N10 C8 single 1.332 0.020
IH2 H101 N10 single 1.010 0.020
IH2 H102 N10 single 1.010 0.020
IH2 N11 C8 double 1.260 0.020
IH2 HN11 N11 single 0.954 0.020
IH2 C8 C5 single 1.500 0.020
IH2 C2 C7 single 1.524 0.020
IH2 C3 C2 single 1.524 0.020
IH2 H2 C2 single 1.099 0.020
IH2 C7 C6 single 1.524 0.020
IH2 H71 C7 single 1.092 0.020
IH2 H72 C7 single 1.092 0.020
IH2 C6 C5 single 1.524 0.020
IH2 H61 C6 single 1.092 0.020
IH2 H62 C6 single 1.092 0.020
IH2 C5 C4 single 1.524 0.020
IH2 H5 C5 single 1.099 0.020
IH2 C4 C3 single 1.524 0.020
IH2 H41 C4 single 1.092 0.020
IH2 H42 C4 single 1.092 0.020
IH2 H31 C3 single 1.092 0.020
IH2 H32A C3 single 1.092 0.020
IH2 C17 N18 single 1.462 0.020
IH2 C17 C15 single 1.510 0.020
IH2 H171 C17 single 1.092 0.020
IH2 H172 C17 single 1.092 0.020
IH2 N18 C20 single 1.337 0.020
IH2 N18 N19 single 1.400 0.020
IH2 O20 C20 double 1.285 0.020
IH2 C20 N21 single 1.337 0.020
IH2 N21 C22 single 1.337 0.020
IH2 C23 N21 single 1.462 0.020
IH2 O22 C22 double 1.285 0.020
IH2 C22 N19 single 1.337 0.020
IH2 N19 C13 single 1.485 0.020
IH2 C14 C13 single 1.510 0.020
IH2 C13 C12 single 1.500 0.020
IH2 H13 C13 single 1.099 0.020
IH2 C15 C14 double 1.340 0.020
IH2 H14 C14 single 1.077 0.020
IH2 C16 C15 single 1.500 0.020
IH2 C12 O12 double 1.220 0.020
IH2 H161 C16 single 1.059 0.020
IH2 H162 C16 single 1.059 0.020
IH2 H163 C16 single 1.059 0.020
IH2 C24 C23 single 1.524 0.020
IH2 H231 C23 single 1.092 0.020
IH2 H232 C23 single 1.092 0.020
IH2 C25 C24 single 1.480 0.020
IH2 C31 C24 single 1.480 0.020
IH2 H24 C24 single 1.099 0.020
IH2 C28 C29 double 1.390 0.020
IH2 C28 C27 single 1.390 0.020
IH2 H28 C28 single 1.083 0.020
IH2 C29 C30 single 1.390 0.020
IH2 H29 C29 single 1.083 0.020
IH2 C30 C25 double 1.390 0.020
IH2 H30 C30 single 1.083 0.020
IH2 C26 C25 single 1.390 0.020
IH2 C27 C26 double 1.390 0.020
IH2 H26 C26 single 1.083 0.020
IH2 H27 C27 single 1.083 0.020
IH2 C34 C35 double 1.390 0.020
IH2 C34 C33 single 1.390 0.020
IH2 H34 C34 single 1.083 0.020
IH2 C35 C36 single 1.390 0.020
IH2 H35 C35 single 1.083 0.020
IH2 C36 C31 double 1.390 0.020
IH2 H36 C36 single 1.083 0.020
IH2 C32 C31 single 1.390 0.020
IH2 C33 C32 double 1.390 0.020
IH2 H32 C32 single 1.083 0.020
IH2 H33 C33 single 1.083 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
IH2 O12 C12 N9 123.000 3.000
IH2 O12 C12 C13 120.500 3.000
IH2 N9 C12 C13 116.500 3.000
IH2 C12 N9 HN9 120.000 3.000
IH2 C12 N9 C1 121.500 3.000
IH2 HN9 N9 C1 118.500 3.000
IH2 N9 C1 H11 109.470 3.000
IH2 N9 C1 H12 109.470 3.000
IH2 N9 C1 C2 110.000 3.000
IH2 H11 C1 H12 107.900 3.000
IH2 H11 C1 C2 109.470 3.000
IH2 H12 C1 C2 109.470 3.000
IH2 C1 C2 H2 108.340 3.000
IH2 C1 C2 C3 109.470 3.000
IH2 C1 C2 C7 109.470 3.000
IH2 H2 C2 C3 108.340 3.000
IH2 H2 C2 C7 108.340 3.000
IH2 C3 C2 C7 109.470 3.000
IH2 C2 C3 H31 109.470 3.000
IH2 C2 C3 H32A 109.470 3.000
IH2 C2 C3 C4 111.000 3.000
IH2 H31 C3 H32A 107.900 3.000
IH2 H31 C3 C4 109.470 3.000
IH2 H32A C3 C4 109.470 3.000
IH2 C3 C4 H41 109.470 3.000
IH2 C3 C4 H42 109.470 3.000
IH2 C3 C4 C5 111.000 3.000
IH2 H41 C4 H42 107.900 3.000
IH2 H41 C4 C5 109.470 3.000
IH2 H42 C4 C5 109.470 3.000
IH2 C4 C5 H5 108.340 3.000
IH2 C4 C5 C6 109.470 3.000
IH2 C4 C5 C8 109.470 3.000
IH2 H5 C5 C6 108.340 3.000
IH2 H5 C5 C8 108.810 3.000
IH2 C6 C5 C8 109.470 3.000
IH2 C5 C6 H61 109.470 3.000
IH2 C5 C6 H62 109.470 3.000
IH2 C5 C6 C7 111.000 3.000
IH2 H61 C6 H62 107.900 3.000
IH2 H61 C6 C7 109.470 3.000
IH2 H62 C6 C7 109.470 3.000
IH2 C6 C7 H72 109.470 3.000
IH2 C6 C7 H71 109.470 3.000
IH2 C6 C7 C2 111.000 3.000
IH2 H72 C7 H71 107.900 3.000
IH2 H72 C7 C2 109.470 3.000
IH2 H71 C7 C2 109.470 3.000
IH2 C5 C8 N11 116.500 3.000
IH2 C5 C8 N10 120.000 3.000
IH2 N11 C8 N10 120.000 3.000
IH2 C8 N11 HN11 120.000 3.000
IH2 C8 N10 H102 120.000 3.000
IH2 C8 N10 H101 120.000 3.000
IH2 H102 N10 H101 120.000 3.000
IH2 C12 C13 H13 108.810 3.000
IH2 C12 C13 C14 109.470 3.000
IH2 C12 C13 N19 109.500 3.000
IH2 H13 C13 C14 108.810 3.000
IH2 H13 C13 N19 109.470 3.000
IH2 C14 C13 N19 109.500 3.000
IH2 C13 C14 H14 120.000 3.000
IH2 C13 C14 C15 120.500 3.000
IH2 H14 C14 C15 120.000 3.000
IH2 C14 C15 C16 120.000 3.000
IH2 C14 C15 C17 120.000 3.000
IH2 C16 C15 C17 120.000 3.000
IH2 C15 C16 H163 109.470 3.000
IH2 C15 C16 H162 109.470 3.000
IH2 C15 C16 H161 109.470 3.000
IH2 H163 C16 H162 109.470 3.000
IH2 H163 C16 H161 109.470 3.000
IH2 H162 C16 H161 109.470 3.000
IH2 C15 C17 H172 109.470 3.000
IH2 C15 C17 H171 109.470 3.000
IH2 C15 C17 N18 109.500 3.000
IH2 H172 C17 H171 107.900 3.000
IH2 H172 C17 N18 109.500 3.000
IH2 H171 C17 N18 109.500 3.000
IH2 C13 N19 N18 108.000 3.000
IH2 C13 N19 C22 126.000 3.000
IH2 N18 N19 C22 108.000 3.000
IH2 N19 N18 C17 108.000 3.000
IH2 N19 N18 C20 108.000 3.000
IH2 C17 N18 C20 126.000 3.000
IH2 N19 C22 O22 108.000 3.000
IH2 N19 C22 N21 108.000 3.000
IH2 O22 C22 N21 108.000 3.000
IH2 C22 N21 C20 108.000 3.000
IH2 C22 N21 C23 126.000 3.000
IH2 C20 N21 C23 126.000 3.000
IH2 N21 C20 O20 108.000 3.000
IH2 N21 C20 N18 108.000 3.000
IH2 O20 C20 N18 108.000 3.000
IH2 N21 C23 H231 109.500 3.000
IH2 N21 C23 H232 109.500 3.000
IH2 N21 C23 C24 109.500 3.000
IH2 H231 C23 H232 107.900 3.000
IH2 H231 C23 C24 109.470 3.000
IH2 H232 C23 C24 109.470 3.000
IH2 C23 C24 H24 108.340 3.000
IH2 C23 C24 C31 109.470 3.000
IH2 C23 C24 C25 109.470 3.000
IH2 H24 C24 C31 109.470 3.000
IH2 H24 C24 C25 109.470 3.000
IH2 C31 C24 C25 109.500 3.000
IH2 C24 C31 C36 120.000 3.000
IH2 C24 C31 C32 120.000 3.000
IH2 C36 C31 C32 120.000 3.000
IH2 C31 C36 H36 120.000 3.000
IH2 C31 C36 C35 120.000 3.000
IH2 H36 C36 C35 120.000 3.000
IH2 C36 C35 H35 120.000 3.000
IH2 C36 C35 C34 120.000 3.000
IH2 H35 C35 C34 120.000 3.000
IH2 C31 C32 H32 120.000 3.000
IH2 C31 C32 C33 120.000 3.000
IH2 H32 C32 C33 120.000 3.000
IH2 C32 C33 H33 120.000 3.000
IH2 C32 C33 C34 120.000 3.000
IH2 H33 C33 C34 120.000 3.000
IH2 C33 C34 H34 120.000 3.000
IH2 C33 C34 C35 120.000 3.000
IH2 H34 C34 C35 120.000 3.000
IH2 C24 C25 C30 120.000 3.000
IH2 C24 C25 C26 120.000 3.000
IH2 C30 C25 C26 120.000 3.000
IH2 C25 C30 H30 120.000 3.000
IH2 C25 C30 C29 120.000 3.000
IH2 H30 C30 C29 120.000 3.000
IH2 C30 C29 H29 120.000 3.000
IH2 C30 C29 C28 120.000 3.000
IH2 H29 C29 C28 120.000 3.000
IH2 C25 C26 H26 120.000 3.000
IH2 C25 C26 C27 120.000 3.000
IH2 H26 C26 C27 120.000 3.000
IH2 C26 C27 H27 120.000 3.000
IH2 C26 C27 C28 120.000 3.000
IH2 H27 C27 C28 120.000 3.000
IH2 C27 C28 H28 120.000 3.000
IH2 C27 C28 C29 120.000 3.000
IH2 H28 C28 C29 120.000 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
IH2 CONST_1 O12 C12 N9 C1 0.000 0.000 0
IH2 var_1 C12 N9 C1 C2 179.956 20.000 3
IH2 var_2 N9 C1 C2 C3 -60.010 20.000 3
IH2 var_3 C1 C2 C7 C6 180.000 20.000 3
IH2 var_4 C1 C2 C3 C4 180.000 20.000 3
IH2 var_5 C2 C3 C4 C5 60.000 20.000 3
IH2 var_6 C3 C4 C5 C8 180.000 20.000 3
IH2 var_7 C4 C5 C6 C7 60.000 20.000 3
IH2 var_8 C5 C6 C7 C2 -60.000 20.000 3
IH2 var_9 C4 C5 C8 N10 -89.993 20.000 3
IH2 CONST_2 C5 C8 N11 HN11 180.000 0.000 0
IH2 CONST_3 C5 C8 N10 H101 180.000 0.000 0
IH2 var_10 O12 C12 C13 N19 1.841 20.000 3
IH2 var_11 C12 C13 C14 C15 -90.000 20.000 1
IH2 var_12 C13 C14 C15 C17 0.000 20.000 1
IH2 var_13 C14 C15 C16 H161 0.035 20.000 1
IH2 var_14 C14 C15 C17 N18 -30.000 20.000 3
IH2 var_15 C15 C17 N18 N19 30.000 20.000 1
IH2 var_16 C12 C13 N19 C22 -90.000 20.000 1
IH2 CONST_4 C13 N19 N18 C17 0.000 0.000 0
IH2 CONST_5 N19 N18 C20 N21 0.000 0.000 0
IH2 CONST_6 C13 N19 C22 N21 180.000 0.000 0
IH2 CONST_7 N19 C22 N21 C23 180.000 0.000 0
IH2 CONST_8 C22 N21 C20 O20 180.000 0.000 0
IH2 var_17 C22 N21 C23 C24 -90.061 20.000 1
IH2 var_18 N21 C23 C24 C25 179.971 20.000 3
IH2 var_19 C23 C24 C31 C32 -57.223 20.000 1
IH2 CONST_9 C24 C31 C36 C35 180.000 0.000 0
IH2 CONST_10 C31 C36 C35 C34 0.000 0.000 0
IH2 CONST_11 C24 C31 C32 C33 180.000 0.000 0
IH2 CONST_12 C31 C32 C33 C34 0.000 0.000 0
IH2 CONST_13 C32 C33 C34 C35 0.000 0.000 0
IH2 CONST_14 C33 C34 C35 C36 0.000 0.000 0
IH2 var_20 C23 C24 C25 C26 -130.154 20.000 1
IH2 CONST_15 C24 C25 C30 C29 180.000 0.000 0
IH2 CONST_16 C25 C30 C29 C28 0.000 0.000 0
IH2 CONST_17 C24 C25 C26 C27 180.000 0.000 0
IH2 CONST_18 C25 C26 C27 C28 0.000 0.000 0
IH2 CONST_19 C26 C27 C28 C29 0.000 0.000 0
IH2 CONST_20 C27 C28 C29 C30 0.000 0.000 0
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
IH2 chir_01 C2 C1 C7 C3 negativ
IH2 chir_02 C5 C8 C6 C4 negativ
IH2 chir_03 C13 N19 C14 C12 negativ
IH2 chir_04 C24 C23 C25 C31 negativ
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
IH2 plan-1 N9 0.020
IH2 plan-1 C1 0.020
IH2 plan-1 C12 0.020
IH2 plan-1 HN9 0.020
IH2 plan-2 N10 0.020
IH2 plan-2 C8 0.020
IH2 plan-2 H101 0.020
IH2 plan-2 H102 0.020
IH2 plan-3 N11 0.020
IH2 plan-3 C8 0.020
IH2 plan-3 HN11 0.020
IH2 plan-3 N10 0.020
IH2 plan-3 C5 0.020
IH2 plan-3 H102 0.020
IH2 plan-3 H101 0.020
IH2 plan-4 N18 0.020
IH2 plan-4 C17 0.020
IH2 plan-4 C20 0.020
IH2 plan-4 N19 0.020
IH2 plan-4 N21 0.020
IH2 plan-4 C22 0.020
IH2 plan-4 O20 0.020
IH2 plan-4 C23 0.020
IH2 plan-4 O22 0.020
IH2 plan-4 C13 0.020
IH2 plan-5 C14 0.020
IH2 plan-5 C13 0.020
IH2 plan-5 C15 0.020
IH2 plan-5 H14 0.020
IH2 plan-6 C15 0.020
IH2 plan-6 C17 0.020
IH2 plan-6 C14 0.020
IH2 plan-6 C16 0.020
IH2 plan-6 H14 0.020
IH2 plan-7 C12 0.020
IH2 plan-7 N9 0.020
IH2 plan-7 C13 0.020
IH2 plan-7 O12 0.020
IH2 plan-7 HN9 0.020
IH2 plan-8 C28 0.020
IH2 plan-8 C29 0.020
IH2 plan-8 C27 0.020
IH2 plan-8 H28 0.020
IH2 plan-8 C30 0.020
IH2 plan-8 C25 0.020
IH2 plan-8 C26 0.020
IH2 plan-8 H29 0.020
IH2 plan-8 H30 0.020
IH2 plan-8 C24 0.020
IH2 plan-8 H26 0.020
IH2 plan-8 H27 0.020
IH2 plan-9 C34 0.020
IH2 plan-9 C35 0.020
IH2 plan-9 C33 0.020
IH2 plan-9 H34 0.020
IH2 plan-9 C36 0.020
IH2 plan-9 C31 0.020
IH2 plan-9 C32 0.020
IH2 plan-9 H35 0.020
IH2 plan-9 H36 0.020
IH2 plan-9 C24 0.020
IH2 plan-9 H32 0.020
IH2 plan-9 H33 0.020
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