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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569
|
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
R37 R37 '3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOX' non-polymer 80 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R37
#
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
R37 O2 O O 0.000 0.000 0.000 0.000
R37 C1 C C 0.000 -0.915 0.739 -0.310
R37 C16 C CR6 0.000 -0.665 1.894 -1.192
R37 C30 C CR16 0.000 -1.717 2.740 -1.554
R37 H301 H H 0.000 -2.718 2.546 -1.190
R37 C29 C CR16 0.000 -1.479 3.820 -2.372
R37 H291 H H 0.000 -2.292 4.482 -2.645
R37 C28 C CR6 0.000 -0.194 4.063 -2.850
R37 N1 N NH2 0.000 0.041 5.152 -3.683
R37 H12 H H 0.000 -0.717 5.775 -3.948
R37 H11 H H 0.000 0.975 5.339 -4.039
R37 C27 C CR16 0.000 0.854 3.219 -2.498
R37 H271 H H 0.000 1.853 3.411 -2.872
R37 C26 C CR16 0.000 0.624 2.141 -1.674
R37 H261 H H 0.000 1.441 1.484 -1.400
R37 N3 N NH1 0.000 -2.158 0.502 0.154
R37 HN31 H H 0.000 -2.932 1.067 -0.165
R37 C4 C CH1 0.000 -2.387 -0.573 1.122
R37 H41 H H 0.000 -1.748 -1.432 0.872
R37 C5 C CH2 0.000 -2.045 -0.076 2.528
R37 H51 H H 0.000 -2.752 0.705 2.819
R37 H52 H H 0.000 -1.032 0.332 2.533
R37 C6 C CH1 0.000 -2.133 -1.239 3.517
R37 H61 H H 0.000 -3.125 -1.707 3.445
R37 C7 C CH3 0.000 -1.917 -0.718 4.939
R37 H73 H H 0.000 -2.661 0.000 5.170
R37 H72 H H 0.000 -1.978 -1.523 5.625
R37 H71 H H 0.000 -0.960 -0.268 5.010
R37 C11 C CH3 0.000 -1.057 -2.275 3.185
R37 H113 H H 0.000 -1.056 -3.034 3.923
R37 H112 H H 0.000 -1.259 -2.705 2.238
R37 H111 H H 0.000 -0.108 -1.804 3.162
R37 C12 C CH2 0.000 -3.855 -1.000 1.075
R37 H121 H H 0.000 -4.492 -0.127 1.237
R37 H122 H H 0.000 -4.044 -1.737 1.858
R37 C15 C CH1 0.000 -4.165 -1.613 -0.292
R37 H151 H H 0.000 -3.464 -2.435 -0.492
R37 O14 O OH1 0.000 -4.029 -0.613 -1.304
R37 H14O H H 0.000 -4.646 0.110 -1.127
R37 C17 C CH1 0.000 -5.598 -2.151 -0.296
R37 H171 H H 0.000 -5.703 -2.919 0.482
R37 C18 C CH2 0.000 -5.908 -2.764 -1.664
R37 H181 H H 0.000 -5.156 -3.520 -1.901
R37 H182 H H 0.000 -5.889 -1.982 -2.425
R37 C19 C CR6 0.000 -7.272 -3.403 -1.630
R37 C24 C CR16 0.000 -7.405 -4.730 -1.268
R37 H241 H H 0.000 -6.528 -5.312 -1.012
R37 C23 C CR16 0.000 -8.657 -5.315 -1.233
R37 H231 H H 0.000 -8.763 -6.352 -0.942
R37 C22 C CR16 0.000 -9.776 -4.575 -1.569
R37 H221 H H 0.000 -10.756 -5.034 -1.546
R37 C21 C CR16 0.000 -9.641 -3.248 -1.936
R37 H211 H H 0.000 -10.517 -2.668 -2.199
R37 C20 C CR16 0.000 -8.390 -2.663 -1.967
R37 H201 H H 0.000 -8.286 -1.624 -2.255
R37 N16 N NH1 0.000 -6.532 -1.054 -0.030
R37 H161 H H 0.000 -6.270 -0.103 -0.247
R37 C25 C C 0.000 -7.741 -1.315 0.505
R37 O26 O O 0.000 -8.056 -2.457 0.766
R37 C34 C CH2 0.000 -8.702 -0.187 0.779
R37 H341 H H 0.000 -8.931 0.331 -0.155
R37 H342 H H 0.000 -8.248 0.515 1.481
R37 O1 O O2 0.000 -9.906 -0.713 1.341
R37 C8 C CR6 0.000 -10.730 0.344 1.566
R37 C9 C CR6 0.000 -10.694 1.006 2.784
R37 C3 C CH3 0.000 -9.737 0.558 3.859
R37 H33 H H 0.000 -8.879 0.129 3.411
R37 H32 H H 0.000 -9.450 1.391 4.446
R37 H31 H H 0.000 -10.210 -0.162 4.475
R37 C10 C CR16 0.000 -11.529 2.085 3.008
R37 H101 H H 0.000 -11.495 2.608 3.956
R37 C13 C CR16 0.000 -12.406 2.497 2.023
R37 H131 H H 0.000 -13.062 3.340 2.201
R37 C14 C CR16 0.000 -12.448 1.835 0.809
R37 H141 H H 0.000 -13.137 2.160 0.039
R37 C C CR6 0.000 -11.611 0.760 0.579
R37 C2 C CH3 0.000 -11.658 0.039 -0.744
R37 H23 H H 0.000 -11.939 0.718 -1.507
R37 H22 H H 0.000 -10.701 -0.360 -0.963
R37 H21 H H 0.000 -12.365 -0.748 -0.693
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
R37 O2 n/a C1 START
R37 C1 O2 N3 .
R37 C16 C1 C30 .
R37 C30 C16 C29 .
R37 H301 C30 . .
R37 C29 C30 C28 .
R37 H291 C29 . .
R37 C28 C29 C27 .
R37 N1 C28 H11 .
R37 H12 N1 . .
R37 H11 N1 . .
R37 C27 C28 C26 .
R37 H271 C27 . .
R37 C26 C27 H261 .
R37 H261 C26 . .
R37 N3 C1 C4 .
R37 HN31 N3 . .
R37 C4 N3 C12 .
R37 H41 C4 . .
R37 C5 C4 C6 .
R37 H51 C5 . .
R37 H52 C5 . .
R37 C6 C5 C11 .
R37 H61 C6 . .
R37 C7 C6 H71 .
R37 H73 C7 . .
R37 H72 C7 . .
R37 H71 C7 . .
R37 C11 C6 H111 .
R37 H113 C11 . .
R37 H112 C11 . .
R37 H111 C11 . .
R37 C12 C4 C15 .
R37 H121 C12 . .
R37 H122 C12 . .
R37 C15 C12 C17 .
R37 H151 C15 . .
R37 O14 C15 H14O .
R37 H14O O14 . .
R37 C17 C15 N16 .
R37 H171 C17 . .
R37 C18 C17 C19 .
R37 H181 C18 . .
R37 H182 C18 . .
R37 C19 C18 C24 .
R37 C24 C19 C23 .
R37 H241 C24 . .
R37 C23 C24 C22 .
R37 H231 C23 . .
R37 C22 C23 C21 .
R37 H221 C22 . .
R37 C21 C22 C20 .
R37 H211 C21 . .
R37 C20 C21 H201 .
R37 H201 C20 . .
R37 N16 C17 C25 .
R37 H161 N16 . .
R37 C25 N16 C34 .
R37 O26 C25 . .
R37 C34 C25 O1 .
R37 H341 C34 . .
R37 H342 C34 . .
R37 O1 C34 C8 .
R37 C8 O1 C9 .
R37 C9 C8 C10 .
R37 C3 C9 H31 .
R37 H33 C3 . .
R37 H32 C3 . .
R37 H31 C3 . .
R37 C10 C9 C13 .
R37 H101 C10 . .
R37 C13 C10 C14 .
R37 H131 C13 . .
R37 C14 C13 C .
R37 H141 C14 . .
R37 C C14 C2 .
R37 C2 C H21 .
R37 H23 C2 . .
R37 H22 C2 . .
R37 H21 C2 . END
R37 C C8 . ADD
R37 C16 C26 . ADD
R37 C19 C20 . 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
R37 C C8 double 1.487 0.020
R37 C C14 single 1.390 0.020
R37 C2 C single 1.506 0.020
R37 C9 C8 single 1.487 0.020
R37 C8 O1 single 1.370 0.020
R37 C10 C9 double 1.390 0.020
R37 C3 C9 single 1.506 0.020
R37 C13 C10 single 1.390 0.020
R37 H101 C10 single 1.083 0.020
R37 C14 C13 double 1.390 0.020
R37 H131 C13 single 1.083 0.020
R37 H141 C14 single 1.083 0.020
R37 H31 C3 single 1.059 0.020
R37 H32 C3 single 1.059 0.020
R37 H33 C3 single 1.059 0.020
R37 H21 C2 single 1.059 0.020
R37 H22 C2 single 1.059 0.020
R37 H23 C2 single 1.059 0.020
R37 C16 C26 double 1.390 0.020
R37 C30 C16 single 1.390 0.020
R37 C16 C1 single 1.500 0.020
R37 C26 C27 single 1.390 0.020
R37 H261 C26 single 1.083 0.020
R37 C27 C28 double 1.390 0.020
R37 H271 C27 single 1.083 0.020
R37 C28 C29 single 1.390 0.020
R37 N1 C28 single 1.355 0.020
R37 C29 C30 double 1.390 0.020
R37 H291 C29 single 1.083 0.020
R37 H11 N1 single 1.010 0.020
R37 H12 N1 single 1.010 0.020
R37 H301 C30 single 1.083 0.020
R37 O1 C34 single 1.426 0.020
R37 C34 C25 single 1.510 0.020
R37 H341 C34 single 1.092 0.020
R37 H342 C34 single 1.092 0.020
R37 O26 C25 double 1.220 0.020
R37 C25 N16 single 1.330 0.020
R37 N16 C17 single 1.450 0.020
R37 H161 N16 single 1.010 0.020
R37 O14 C15 single 1.432 0.020
R37 C15 C12 single 1.524 0.020
R37 C17 C15 single 1.524 0.020
R37 H151 C15 single 1.099 0.020
R37 H14O O14 single 0.967 0.020
R37 C12 C4 single 1.524 0.020
R37 H121 C12 single 1.092 0.020
R37 H122 C12 single 1.092 0.020
R37 C5 C4 single 1.524 0.020
R37 C4 N3 single 1.450 0.020
R37 H41 C4 single 1.099 0.020
R37 C6 C5 single 1.524 0.020
R37 H51 C5 single 1.092 0.020
R37 H52 C5 single 1.092 0.020
R37 C11 C6 single 1.524 0.020
R37 C7 C6 single 1.524 0.020
R37 H61 C6 single 1.099 0.020
R37 H111 C11 single 1.059 0.020
R37 H112 C11 single 1.059 0.020
R37 H113 C11 single 1.059 0.020
R37 H71 C7 single 1.059 0.020
R37 H72 C7 single 1.059 0.020
R37 H73 C7 single 1.059 0.020
R37 N3 C1 single 1.330 0.020
R37 HN31 N3 single 1.010 0.020
R37 C1 O2 double 1.220 0.020
R37 C18 C17 single 1.524 0.020
R37 H171 C17 single 1.099 0.020
R37 C19 C18 single 1.511 0.020
R37 H181 C18 single 1.092 0.020
R37 H182 C18 single 1.092 0.020
R37 C19 C20 double 1.390 0.020
R37 C24 C19 single 1.390 0.020
R37 C20 C21 single 1.390 0.020
R37 H201 C20 single 1.083 0.020
R37 C21 C22 double 1.390 0.020
R37 H211 C21 single 1.083 0.020
R37 C22 C23 single 1.390 0.020
R37 H221 C22 single 1.083 0.020
R37 C23 C24 double 1.390 0.020
R37 H231 C23 single 1.083 0.020
R37 H241 C24 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
R37 O2 C1 C16 120.500 3.000
R37 O2 C1 N3 123.000 3.000
R37 C16 C1 N3 120.000 3.000
R37 C1 C16 C30 120.000 3.000
R37 C1 C16 C26 120.000 3.000
R37 C30 C16 C26 120.000 3.000
R37 C16 C30 H301 120.000 3.000
R37 C16 C30 C29 120.000 3.000
R37 H301 C30 C29 120.000 3.000
R37 C30 C29 H291 120.000 3.000
R37 C30 C29 C28 120.000 3.000
R37 H291 C29 C28 120.000 3.000
R37 C29 C28 N1 120.000 3.000
R37 C29 C28 C27 120.000 3.000
R37 N1 C28 C27 120.000 3.000
R37 C28 N1 H12 120.000 3.000
R37 C28 N1 H11 120.000 3.000
R37 H12 N1 H11 120.000 3.000
R37 C28 C27 H271 120.000 3.000
R37 C28 C27 C26 120.000 3.000
R37 H271 C27 C26 120.000 3.000
R37 C27 C26 H261 120.000 3.000
R37 C27 C26 C16 120.000 3.000
R37 H261 C26 C16 120.000 3.000
R37 C1 N3 HN31 120.000 3.000
R37 C1 N3 C4 121.500 3.000
R37 HN31 N3 C4 118.500 3.000
R37 N3 C4 H41 108.550 3.000
R37 N3 C4 C5 110.000 3.000
R37 N3 C4 C12 110.000 3.000
R37 H41 C4 C5 108.340 3.000
R37 H41 C4 C12 108.340 3.000
R37 C5 C4 C12 109.470 3.000
R37 C4 C5 H51 109.470 3.000
R37 C4 C5 H52 109.470 3.000
R37 C4 C5 C6 111.000 3.000
R37 H51 C5 H52 107.900 3.000
R37 H51 C5 C6 109.470 3.000
R37 H52 C5 C6 109.470 3.000
R37 C5 C6 H61 108.340 3.000
R37 C5 C6 C7 111.000 3.000
R37 C5 C6 C11 111.000 3.000
R37 H61 C6 C7 108.340 3.000
R37 H61 C6 C11 108.340 3.000
R37 C7 C6 C11 111.000 3.000
R37 C6 C7 H73 109.470 3.000
R37 C6 C7 H72 109.470 3.000
R37 C6 C7 H71 109.470 3.000
R37 H73 C7 H72 109.470 3.000
R37 H73 C7 H71 109.470 3.000
R37 H72 C7 H71 109.470 3.000
R37 C6 C11 H113 109.470 3.000
R37 C6 C11 H112 109.470 3.000
R37 C6 C11 H111 109.470 3.000
R37 H113 C11 H112 109.470 3.000
R37 H113 C11 H111 109.470 3.000
R37 H112 C11 H111 109.470 3.000
R37 C4 C12 H121 109.470 3.000
R37 C4 C12 H122 109.470 3.000
R37 C4 C12 C15 111.000 3.000
R37 H121 C12 H122 107.900 3.000
R37 H121 C12 C15 109.470 3.000
R37 H122 C12 C15 109.470 3.000
R37 C12 C15 H151 108.340 3.000
R37 C12 C15 O14 109.470 3.000
R37 C12 C15 C17 111.000 3.000
R37 H151 C15 O14 109.470 3.000
R37 H151 C15 C17 108.340 3.000
R37 O14 C15 C17 109.470 3.000
R37 C15 O14 H14O 109.470 3.000
R37 C15 C17 H171 108.340 3.000
R37 C15 C17 C18 111.000 3.000
R37 C15 C17 N16 110.000 3.000
R37 H171 C17 C18 108.340 3.000
R37 H171 C17 N16 108.550 3.000
R37 C18 C17 N16 110.000 3.000
R37 C17 C18 H181 109.470 3.000
R37 C17 C18 H182 109.470 3.000
R37 C17 C18 C19 109.470 3.000
R37 H181 C18 H182 107.900 3.000
R37 H181 C18 C19 109.470 3.000
R37 H182 C18 C19 109.470 3.000
R37 C18 C19 C24 120.000 3.000
R37 C18 C19 C20 120.000 3.000
R37 C24 C19 C20 120.000 3.000
R37 C19 C24 H241 120.000 3.000
R37 C19 C24 C23 120.000 3.000
R37 H241 C24 C23 120.000 3.000
R37 C24 C23 H231 120.000 3.000
R37 C24 C23 C22 120.000 3.000
R37 H231 C23 C22 120.000 3.000
R37 C23 C22 H221 120.000 3.000
R37 C23 C22 C21 120.000 3.000
R37 H221 C22 C21 120.000 3.000
R37 C22 C21 H211 120.000 3.000
R37 C22 C21 C20 120.000 3.000
R37 H211 C21 C20 120.000 3.000
R37 C21 C20 H201 120.000 3.000
R37 C21 C20 C19 120.000 3.000
R37 H201 C20 C19 120.000 3.000
R37 C17 N16 H161 118.500 3.000
R37 C17 N16 C25 121.500 3.000
R37 H161 N16 C25 120.000 3.000
R37 N16 C25 O26 123.000 3.000
R37 N16 C25 C34 116.500 3.000
R37 O26 C25 C34 120.500 3.000
R37 C25 C34 H341 109.470 3.000
R37 C25 C34 H342 109.470 3.000
R37 C25 C34 O1 109.470 3.000
R37 H341 C34 H342 107.900 3.000
R37 H341 C34 O1 109.470 3.000
R37 H342 C34 O1 109.470 3.000
R37 C34 O1 C8 120.000 3.000
R37 O1 C8 C9 120.000 3.000
R37 O1 C8 C 120.000 3.000
R37 C9 C8 C 120.000 3.000
R37 C8 C9 C3 120.000 3.000
R37 C8 C9 C10 120.000 3.000
R37 C3 C9 C10 120.000 3.000
R37 C9 C3 H33 109.470 3.000
R37 C9 C3 H32 109.470 3.000
R37 C9 C3 H31 109.470 3.000
R37 H33 C3 H32 109.470 3.000
R37 H33 C3 H31 109.470 3.000
R37 H32 C3 H31 109.470 3.000
R37 C9 C10 H101 120.000 3.000
R37 C9 C10 C13 120.000 3.000
R37 H101 C10 C13 120.000 3.000
R37 C10 C13 H131 120.000 3.000
R37 C10 C13 C14 120.000 3.000
R37 H131 C13 C14 120.000 3.000
R37 C13 C14 H141 120.000 3.000
R37 C13 C14 C 120.000 3.000
R37 H141 C14 C 120.000 3.000
R37 C14 C C2 120.000 3.000
R37 C14 C C8 120.000 3.000
R37 C2 C C8 120.000 3.000
R37 C C2 H23 109.470 3.000
R37 C C2 H22 109.470 3.000
R37 C C2 H21 109.470 3.000
R37 H23 C2 H22 109.470 3.000
R37 H23 C2 H21 109.470 3.000
R37 H22 C2 H21 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
R37 var_1 O2 C1 C16 C30 179.730 20.000 1
R37 CONST_1 C1 C16 C26 C27 180.000 0.000 0
R37 CONST_2 C1 C16 C30 C29 180.000 0.000 0
R37 CONST_3 C16 C30 C29 C28 0.000 0.000 0
R37 CONST_4 C30 C29 C28 C27 0.000 0.000 0
R37 CONST_5 C29 C28 N1 H11 -179.984 0.000 0
R37 CONST_6 C29 C28 C27 C26 0.000 0.000 0
R37 CONST_7 C28 C27 C26 C16 0.000 0.000 0
R37 CONST_8 O2 C1 N3 C4 0.000 0.000 0
R37 var_2 C1 N3 C4 C12 -157.966 20.000 3
R37 var_3 N3 C4 C5 C6 -173.721 20.000 3
R37 var_4 C4 C5 C6 C11 65.095 20.000 3
R37 var_5 C5 C6 C7 H71 -60.069 20.000 3
R37 var_6 C5 C6 C11 H111 54.593 20.000 3
R37 var_7 N3 C4 C12 C15 64.986 20.000 3
R37 var_8 C4 C12 C15 C17 175.047 20.000 3
R37 var_9 C12 C15 O14 H14O -59.990 20.000 1
R37 var_10 C12 C15 C17 N16 60.010 20.000 3
R37 var_11 C15 C17 C18 C19 175.003 20.000 3
R37 var_12 C17 C18 C19 C24 -90.258 20.000 2
R37 CONST_9 C18 C19 C20 C21 180.000 0.000 0
R37 CONST_10 C18 C19 C24 C23 180.000 0.000 0
R37 CONST_11 C19 C24 C23 C22 0.000 0.000 0
R37 CONST_12 C24 C23 C22 C21 0.000 0.000 0
R37 CONST_13 C23 C22 C21 C20 0.000 0.000 0
R37 CONST_14 C22 C21 C20 C19 0.000 0.000 0
R37 var_13 C15 C17 N16 C25 -155.006 20.000 3
R37 CONST_15 C17 N16 C25 C34 180.000 0.000 0
R37 var_14 N16 C25 C34 O1 179.952 20.000 3
R37 var_15 C25 C34 O1 C8 179.972 20.000 1
R37 var_16 C34 O1 C8 C9 -90.229 20.000 1
R37 CONST_16 O1 C8 C9 C10 180.000 0.000 0
R37 var_17 C8 C9 C3 H31 -90.587 20.000 1
R37 CONST_17 C8 C9 C10 C13 0.000 0.000 0
R37 CONST_18 C9 C10 C13 C14 0.000 0.000 0
R37 CONST_19 C10 C13 C14 C 0.000 0.000 0
R37 CONST_20 C13 C14 C C2 180.000 0.000 0
R37 CONST_21 C14 C C8 O1 180.000 0.000 0
R37 var_18 C14 C C2 H21 -89.930 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
R37 chir_01 C15 O14 C12 C17 negativ
R37 chir_02 C4 C12 C5 N3 positiv
R37 chir_03 C6 C5 C11 C7 negativ
R37 chir_04 C17 N16 C15 C18 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
R37 plan-1 C 0.020
R37 plan-1 C8 0.020
R37 plan-1 C14 0.020
R37 plan-1 C2 0.020
R37 plan-1 C9 0.020
R37 plan-1 C10 0.020
R37 plan-1 C13 0.020
R37 plan-1 O1 0.020
R37 plan-1 C3 0.020
R37 plan-1 H101 0.020
R37 plan-1 H131 0.020
R37 plan-1 H141 0.020
R37 plan-2 C16 0.020
R37 plan-2 C26 0.020
R37 plan-2 C30 0.020
R37 plan-2 C1 0.020
R37 plan-2 C27 0.020
R37 plan-2 C28 0.020
R37 plan-2 C29 0.020
R37 plan-2 H261 0.020
R37 plan-2 H271 0.020
R37 plan-2 N1 0.020
R37 plan-2 H291 0.020
R37 plan-2 H301 0.020
R37 plan-2 H12 0.020
R37 plan-2 H11 0.020
R37 plan-3 N1 0.020
R37 plan-3 C28 0.020
R37 plan-3 H11 0.020
R37 plan-3 H12 0.020
R37 plan-4 C25 0.020
R37 plan-4 C34 0.020
R37 plan-4 O26 0.020
R37 plan-4 N16 0.020
R37 plan-4 H161 0.020
R37 plan-5 N16 0.020
R37 plan-5 C25 0.020
R37 plan-5 C17 0.020
R37 plan-5 H161 0.020
R37 plan-6 N3 0.020
R37 plan-6 C4 0.020
R37 plan-6 C1 0.020
R37 plan-6 HN31 0.020
R37 plan-7 C1 0.020
R37 plan-7 C16 0.020
R37 plan-7 N3 0.020
R37 plan-7 O2 0.020
R37 plan-7 HN31 0.020
R37 plan-8 C19 0.020
R37 plan-8 C18 0.020
R37 plan-8 C20 0.020
R37 plan-8 C24 0.020
R37 plan-8 C21 0.020
R37 plan-8 C22 0.020
R37 plan-8 C23 0.020
R37 plan-8 H201 0.020
R37 plan-8 H211 0.020
R37 plan-8 H221 0.020
R37 plan-8 H231 0.020
R37 plan-8 H241 0.020
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