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
|
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
2TS 2TS '(2S)-N-[[2-(aminomethyl)-5-chloro-ph' non-polymer 75 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2TS
#
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
2TS O28 O OS 0.000 0.000 0.000 0.000
2TS S19 S ST 0.000 -1.313 0.278 0.469
2TS O27 O OS 0.000 -2.089 1.321 -0.106
2TS C1 C CH2 0.000 -1.332 0.393 2.278
2TS H1 H H 0.000 -0.941 -0.533 2.705
2TS H1A H H 0.000 -2.358 0.546 2.621
2TS C55 C CR6 0.000 -0.476 1.552 2.718
2TS C54 C CR16 0.000 0.868 1.360 2.977
2TS H54 H H 0.000 1.305 0.376 2.865
2TS C53 C CR16 0.000 1.654 2.423 3.379
2TS H53 H H 0.000 2.707 2.272 3.581
2TS C52 C CR16 0.000 1.095 3.679 3.525
2TS H52 H H 0.000 1.711 4.512 3.840
2TS C51 C CR16 0.000 -0.249 3.871 3.267
2TS H51 H H 0.000 -0.687 4.855 3.381
2TS C50 C CR16 0.000 -1.035 2.808 2.863
2TS H50 H H 0.000 -2.088 2.959 2.661
2TS N29 N NH1 0.000 -2.167 -1.100 0.131
2TS HN29 H H 0.000 -1.711 -1.879 -0.323
2TS C28 C CH1 0.000 -3.584 -1.190 0.492
2TS H28 H H 0.000 -3.798 -0.491 1.313
2TS C42 C CH2 0.000 -3.907 -2.617 0.939
2TS H42 H H 0.000 -3.626 -3.317 0.150
2TS H42A H H 0.000 -4.978 -2.703 1.135
2TS C43 C CH2 0.000 -3.126 -2.942 2.214
2TS H43 H H 0.000 -3.464 -2.290 3.022
2TS H43A H H 0.000 -2.061 -2.780 2.038
2TS C44 C CH2 0.000 -3.364 -4.402 2.600
2TS H44 H H 0.000 -3.027 -5.052 1.790
2TS H44A H H 0.000 -4.430 -4.563 2.774
2TS N45 N NH1 0.000 -2.617 -4.713 3.820
2TS HN45 H H 0.000 -2.057 -4.000 4.265
2TS C34 C C 0.000 -2.677 -5.976 4.361
2TS N39 N NH2 0.000 -1.976 -6.267 5.507
2TS HN3C H H 0.000 -2.012 -7.198 5.917
2TS HN39 H H 0.000 -1.408 -5.557 5.965
2TS N38 N N 0.000 -3.400 -6.896 3.788
2TS HN38 H H 0.000 -3.451 -7.784 4.156
2TS C27 C C 0.000 -4.430 -0.834 -0.704
2TS O38 O O 0.000 -3.901 -0.535 -1.753
2TS N25 N N 0.000 -5.775 -0.848 -0.606
2TS C24 C CH2 0.000 -6.544 -1.197 0.602
2TS H24 H H 0.000 -6.062 -0.830 1.510
2TS H24A H H 0.000 -6.702 -2.275 0.684
2TS C23 C CH2 0.000 -7.911 -0.486 0.417
2TS H23 H H 0.000 -7.883 0.576 0.670
2TS H23A H H 0.000 -8.726 -0.968 0.962
2TS C22 C CH2 0.000 -8.140 -0.649 -1.109
2TS H22 H H 0.000 -8.774 0.137 -1.525
2TS H22A H H 0.000 -8.555 -1.625 -1.369
2TS C26 C CH1 0.000 -6.715 -0.524 -1.688
2TS H26 H H 0.000 -6.585 -1.229 -2.520
2TS C21 C C 0.000 -6.479 0.886 -2.168
2TS O39 O O 0.000 -5.610 1.562 -1.660
2TS N19 N NH1 0.000 -7.234 1.395 -3.161
2TS HN19 H H 0.000 -7.958 0.832 -3.584
2TS C10 C CH2 0.000 -7.004 2.764 -3.628
2TS H10 H H 0.000 -5.981 2.855 -3.999
2TS H10A H H 0.000 -7.152 3.460 -2.799
2TS C6 C CR6 0.000 -7.973 3.087 -4.736
2TS C7 C CR16 0.000 -7.559 3.030 -6.054
2TS H7 H H 0.000 -6.537 2.759 -6.289
2TS C2 C CR6 0.000 -8.450 3.321 -7.072
2TS CL1 CL CL 0.000 -7.933 3.244 -8.727
2TS C3 C CR16 0.000 -9.751 3.679 -6.769
2TS H3 H H 0.000 -10.448 3.912 -7.566
2TS C4 C CR16 0.000 -10.163 3.741 -5.452
2TS H4 H H 0.000 -11.182 4.022 -5.215
2TS C5 C CR6 0.000 -9.274 3.444 -4.435
2TS C32 C CH2 0.000 -9.723 3.510 -2.998
2TS H32 H H 0.000 -9.291 2.674 -2.443
2TS H32A H H 0.000 -10.812 3.450 -2.954
2TS N33 N NH2 0.000 -9.276 4.777 -2.404
2TS HN3A H H 0.000 -8.750 5.444 -2.957
2TS HN33 H H 0.000 -9.491 4.994 -1.438
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
2TS O28 n/a S19 START
2TS S19 O28 N29 .
2TS O27 S19 . .
2TS C1 S19 C55 .
2TS H1 C1 . .
2TS H1A C1 . .
2TS C55 C1 C50 .
2TS C54 C55 C53 .
2TS H54 C54 . .
2TS C53 C54 C52 .
2TS H53 C53 . .
2TS C52 C53 C51 .
2TS H52 C52 . .
2TS C51 C52 H51 .
2TS H51 C51 . .
2TS C50 C55 H50 .
2TS H50 C50 . .
2TS N29 S19 C28 .
2TS HN29 N29 . .
2TS C28 N29 C27 .
2TS H28 C28 . .
2TS C42 C28 C43 .
2TS H42 C42 . .
2TS H42A C42 . .
2TS C43 C42 C44 .
2TS H43 C43 . .
2TS H43A C43 . .
2TS C44 C43 N45 .
2TS H44 C44 . .
2TS H44A C44 . .
2TS N45 C44 C34 .
2TS HN45 N45 . .
2TS C34 N45 N38 .
2TS N39 C34 HN39 .
2TS HN3C N39 . .
2TS HN39 N39 . .
2TS N38 C34 HN38 .
2TS HN38 N38 . .
2TS C27 C28 N25 .
2TS O38 C27 . .
2TS N25 C27 C24 .
2TS C24 N25 C23 .
2TS H24 C24 . .
2TS H24A C24 . .
2TS C23 C24 C22 .
2TS H23 C23 . .
2TS H23A C23 . .
2TS C22 C23 C26 .
2TS H22 C22 . .
2TS H22A C22 . .
2TS C26 C22 C21 .
2TS H26 C26 . .
2TS C21 C26 N19 .
2TS O39 C21 . .
2TS N19 C21 C10 .
2TS HN19 N19 . .
2TS C10 N19 C6 .
2TS H10 C10 . .
2TS H10A C10 . .
2TS C6 C10 C7 .
2TS C7 C6 C2 .
2TS H7 C7 . .
2TS C2 C7 C3 .
2TS CL1 C2 . .
2TS C3 C2 C4 .
2TS H3 C3 . .
2TS C4 C3 C5 .
2TS H4 C4 . .
2TS C5 C4 C32 .
2TS C32 C5 N33 .
2TS H32 C32 . .
2TS H32A C32 . .
2TS N33 C32 HN33 .
2TS HN3A N33 . .
2TS HN33 N33 . END
2TS C50 C51 . ADD
2TS N25 C26 . ADD
2TS C6 C5 . 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
2TS C50 C51 double 1.390 0.020
2TS C50 C55 single 1.390 0.020
2TS C51 C52 single 1.390 0.020
2TS C52 C53 double 1.390 0.020
2TS C53 C54 single 1.390 0.020
2TS C54 C55 double 1.390 0.020
2TS C55 C1 single 1.511 0.020
2TS C1 S19 single 1.662 0.020
2TS N29 S19 single 1.600 0.020
2TS O27 S19 double 1.436 0.020
2TS S19 O28 double 1.436 0.020
2TS C28 N29 single 1.450 0.020
2TS C27 C28 single 1.500 0.020
2TS C42 C28 single 1.524 0.020
2TS N25 C27 single 1.330 0.020
2TS O38 C27 double 1.220 0.020
2TS N25 C26 single 1.455 0.020
2TS C24 N25 single 1.455 0.020
2TS C21 C26 single 1.500 0.020
2TS C26 C22 single 1.524 0.020
2TS N19 C21 single 1.330 0.020
2TS O39 C21 double 1.220 0.020
2TS C10 N19 single 1.450 0.020
2TS C6 C10 single 1.511 0.020
2TS C6 C5 double 1.487 0.020
2TS C7 C6 single 1.390 0.020
2TS C32 C5 single 1.511 0.020
2TS C5 C4 single 1.390 0.020
2TS N33 C32 single 1.450 0.020
2TS C4 C3 double 1.390 0.020
2TS C3 C2 single 1.390 0.020
2TS CL1 C2 single 1.795 0.020
2TS C2 C7 double 1.390 0.020
2TS C22 C23 single 1.524 0.020
2TS C23 C24 single 1.524 0.020
2TS C43 C42 single 1.524 0.020
2TS C44 C43 single 1.524 0.020
2TS N45 C44 single 1.450 0.020
2TS C34 N45 single 1.330 0.020
2TS N38 C34 double 1.260 0.020
2TS N39 C34 single 1.332 0.020
2TS H50 C50 single 1.083 0.020
2TS H51 C51 single 1.083 0.020
2TS H52 C52 single 1.083 0.020
2TS H53 C53 single 1.083 0.020
2TS H54 C54 single 1.083 0.020
2TS H1 C1 single 1.092 0.020
2TS H1A C1 single 1.092 0.020
2TS HN29 N29 single 1.010 0.020
2TS H28 C28 single 1.099 0.020
2TS H26 C26 single 1.099 0.020
2TS HN19 N19 single 1.010 0.020
2TS H10 C10 single 1.092 0.020
2TS H10A C10 single 1.092 0.020
2TS H32 C32 single 1.092 0.020
2TS H32A C32 single 1.092 0.020
2TS HN33 N33 single 1.010 0.020
2TS HN3A N33 single 1.010 0.020
2TS H4 C4 single 1.083 0.020
2TS H3 C3 single 1.083 0.020
2TS H7 C7 single 1.083 0.020
2TS H22 C22 single 1.092 0.020
2TS H22A C22 single 1.092 0.020
2TS H23 C23 single 1.092 0.020
2TS H23A C23 single 1.092 0.020
2TS H24 C24 single 1.092 0.020
2TS H24A C24 single 1.092 0.020
2TS H42 C42 single 1.092 0.020
2TS H42A C42 single 1.092 0.020
2TS H43 C43 single 1.092 0.020
2TS H43A C43 single 1.092 0.020
2TS H44 C44 single 1.092 0.020
2TS H44A C44 single 1.092 0.020
2TS HN38 N38 single 0.954 0.020
2TS HN45 N45 single 1.010 0.020
2TS HN39 N39 single 1.010 0.020
2TS HN3C N39 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
2TS O28 S19 O27 109.500 3.000
2TS O28 S19 C1 109.500 3.000
2TS O28 S19 N29 109.500 3.000
2TS O27 S19 C1 109.500 3.000
2TS O27 S19 N29 109.500 3.000
2TS C1 S19 N29 109.500 3.000
2TS S19 C1 H1 109.500 3.000
2TS S19 C1 H1A 109.500 3.000
2TS S19 C1 C55 109.500 3.000
2TS H1 C1 H1A 107.900 3.000
2TS H1 C1 C55 109.470 3.000
2TS H1A C1 C55 109.470 3.000
2TS C1 C55 C54 120.000 3.000
2TS C1 C55 C50 120.000 3.000
2TS C54 C55 C50 120.000 3.000
2TS C55 C54 H54 120.000 3.000
2TS C55 C54 C53 120.000 3.000
2TS H54 C54 C53 120.000 3.000
2TS C54 C53 H53 120.000 3.000
2TS C54 C53 C52 120.000 3.000
2TS H53 C53 C52 120.000 3.000
2TS C53 C52 H52 120.000 3.000
2TS C53 C52 C51 120.000 3.000
2TS H52 C52 C51 120.000 3.000
2TS C52 C51 H51 120.000 3.000
2TS C52 C51 C50 120.000 3.000
2TS H51 C51 C50 120.000 3.000
2TS C55 C50 H50 120.000 3.000
2TS C55 C50 C51 120.000 3.000
2TS H50 C50 C51 120.000 3.000
2TS S19 N29 HN29 120.000 3.000
2TS S19 N29 C28 120.000 3.000
2TS HN29 N29 C28 118.500 3.000
2TS N29 C28 H28 108.550 3.000
2TS N29 C28 C42 110.000 3.000
2TS N29 C28 C27 111.600 3.000
2TS H28 C28 C42 108.340 3.000
2TS H28 C28 C27 108.810 3.000
2TS C42 C28 C27 109.470 3.000
2TS C28 C42 H42 109.470 3.000
2TS C28 C42 H42A 109.470 3.000
2TS C28 C42 C43 111.000 3.000
2TS H42 C42 H42A 107.900 3.000
2TS H42 C42 C43 109.470 3.000
2TS H42A C42 C43 109.470 3.000
2TS C42 C43 H43 109.470 3.000
2TS C42 C43 H43A 109.470 3.000
2TS C42 C43 C44 111.000 3.000
2TS H43 C43 H43A 107.900 3.000
2TS H43 C43 C44 109.470 3.000
2TS H43A C43 C44 109.470 3.000
2TS C43 C44 H44 109.470 3.000
2TS C43 C44 H44A 109.470 3.000
2TS C43 C44 N45 112.000 3.000
2TS H44 C44 H44A 107.900 3.000
2TS H44 C44 N45 109.470 3.000
2TS H44A C44 N45 109.470 3.000
2TS C44 N45 HN45 118.500 3.000
2TS C44 N45 C34 121.500 3.000
2TS HN45 N45 C34 120.000 3.000
2TS N45 C34 N39 120.000 3.000
2TS N45 C34 N38 120.000 3.000
2TS N39 C34 N38 120.000 3.000
2TS C34 N39 HN3C 120.000 3.000
2TS C34 N39 HN39 120.000 3.000
2TS HN3C N39 HN39 120.000 3.000
2TS C34 N38 HN38 120.000 3.000
2TS C28 C27 O38 120.500 3.000
2TS C28 C27 N25 116.500 3.000
2TS O38 C27 N25 123.000 3.000
2TS C27 N25 C24 127.000 3.000
2TS C27 N25 C26 121.000 3.000
2TS C24 N25 C26 112.000 3.000
2TS N25 C24 H24 109.470 3.000
2TS N25 C24 H24A 109.470 3.000
2TS N25 C24 C23 105.000 3.000
2TS H24 C24 H24A 107.900 3.000
2TS H24 C24 C23 109.470 3.000
2TS H24A C24 C23 109.470 3.000
2TS C24 C23 H23 109.470 3.000
2TS C24 C23 H23A 109.470 3.000
2TS C24 C23 C22 111.000 3.000
2TS H23 C23 H23A 107.900 3.000
2TS H23 C23 C22 109.470 3.000
2TS H23A C23 C22 109.470 3.000
2TS C23 C22 H22 109.470 3.000
2TS C23 C22 H22A 109.470 3.000
2TS C23 C22 C26 111.000 3.000
2TS H22 C22 H22A 107.900 3.000
2TS H22 C22 C26 109.470 3.000
2TS H22A C22 C26 109.470 3.000
2TS C22 C26 H26 108.340 3.000
2TS C22 C26 C21 109.470 3.000
2TS C22 C26 N25 105.000 3.000
2TS H26 C26 C21 108.810 3.000
2TS H26 C26 N25 109.470 3.000
2TS C21 C26 N25 111.600 3.000
2TS C26 C21 O39 120.500 3.000
2TS C26 C21 N19 116.500 3.000
2TS O39 C21 N19 123.000 3.000
2TS C21 N19 HN19 120.000 3.000
2TS C21 N19 C10 121.500 3.000
2TS HN19 N19 C10 118.500 3.000
2TS N19 C10 H10 109.470 3.000
2TS N19 C10 H10A 109.470 3.000
2TS N19 C10 C6 109.500 3.000
2TS H10 C10 H10A 107.900 3.000
2TS H10 C10 C6 109.470 3.000
2TS H10A C10 C6 109.470 3.000
2TS C10 C6 C7 120.000 3.000
2TS C10 C6 C5 120.000 3.000
2TS C7 C6 C5 120.000 3.000
2TS C6 C7 H7 120.000 3.000
2TS C6 C7 C2 120.000 3.000
2TS H7 C7 C2 120.000 3.000
2TS C7 C2 CL1 120.000 3.000
2TS C7 C2 C3 120.000 3.000
2TS CL1 C2 C3 120.000 3.000
2TS C2 C3 H3 120.000 3.000
2TS C2 C3 C4 120.000 3.000
2TS H3 C3 C4 120.000 3.000
2TS C3 C4 H4 120.000 3.000
2TS C3 C4 C5 120.000 3.000
2TS H4 C4 C5 120.000 3.000
2TS C4 C5 C32 120.000 3.000
2TS C4 C5 C6 120.000 3.000
2TS C32 C5 C6 120.000 3.000
2TS C5 C32 H32 109.470 3.000
2TS C5 C32 H32A 109.470 3.000
2TS C5 C32 N33 109.500 3.000
2TS H32 C32 H32A 107.900 3.000
2TS H32 C32 N33 109.470 3.000
2TS H32A C32 N33 109.470 3.000
2TS C32 N33 HN3A 120.000 3.000
2TS C32 N33 HN33 120.000 3.000
2TS HN3A N33 HN33 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
2TS var_1 O28 S19 C1 C55 63.354 20.000 1
2TS var_2 S19 C1 C55 C50 90.008 20.000 2
2TS CONST_1 C1 C55 C54 C53 180.000 0.000 0
2TS CONST_2 C55 C54 C53 C52 0.000 0.000 0
2TS CONST_3 C54 C53 C52 C51 0.000 0.000 0
2TS CONST_4 C53 C52 C51 C50 0.000 0.000 0
2TS CONST_5 C1 C55 C50 C51 180.000 0.000 0
2TS CONST_6 C55 C50 C51 C52 0.000 0.000 0
2TS var_3 O28 S19 N29 C28 179.370 20.000 1
2TS var_4 S19 N29 C28 C27 96.199 20.000 3
2TS var_5 N29 C28 C42 C43 64.215 20.000 3
2TS var_6 C28 C42 C43 C44 -175.664 20.000 3
2TS var_7 C42 C43 C44 N45 179.992 20.000 3
2TS var_8 C43 C44 N45 C34 -179.967 20.000 3
2TS CONST_7 C44 N45 C34 N38 0.000 0.000 0
2TS CONST_8 N45 C34 N39 HN39 0.000 0.000 0
2TS CONST_9 N45 C34 N38 HN38 180.000 0.000 0
2TS var_9 N29 C28 C27 N25 -179.988 20.000 3
2TS CONST_10 C28 C27 N25 C24 0.000 0.000 0
2TS var_10 C27 N25 C26 C22 180.000 20.000 3
2TS var_11 C27 N25 C24 C23 150.000 20.000 1
2TS var_12 N25 C24 C23 C22 30.000 20.000 3
2TS var_13 C24 C23 C22 C26 -30.000 20.000 3
2TS var_14 C23 C22 C26 C21 -90.000 20.000 3
2TS var_15 C22 C26 C21 N19 -62.160 20.000 3
2TS CONST_11 C26 C21 N19 C10 180.000 0.000 0
2TS var_16 C21 N19 C10 C6 179.998 20.000 3
2TS var_17 N19 C10 C6 C7 -100.279 20.000 2
2TS CONST_12 C10 C6 C5 C4 180.000 0.000 0
2TS CONST_13 C10 C6 C7 C2 180.000 0.000 0
2TS CONST_14 C6 C7 C2 C3 0.000 0.000 0
2TS CONST_15 C7 C2 C3 C4 0.000 0.000 0
2TS CONST_16 C2 C3 C4 C5 0.000 0.000 0
2TS CONST_17 C3 C4 C5 C32 180.000 0.000 0
2TS var_18 C4 C5 C32 N33 -99.932 20.000 2
2TS var_19 C5 C32 N33 HN33 179.960 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
2TS chir_01 S19 C1 N29 O27 negativ
2TS chir_02 C28 N29 C27 C42 negativ
2TS chir_03 C26 N25 C21 C22 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
2TS plan-1 C50 0.020
2TS plan-1 C51 0.020
2TS plan-1 C55 0.020
2TS plan-1 H50 0.020
2TS plan-1 C52 0.020
2TS plan-1 C53 0.020
2TS plan-1 C54 0.020
2TS plan-1 H51 0.020
2TS plan-1 H52 0.020
2TS plan-1 H53 0.020
2TS plan-1 H54 0.020
2TS plan-1 C1 0.020
2TS plan-2 N29 0.020
2TS plan-2 S19 0.020
2TS plan-2 C28 0.020
2TS plan-2 HN29 0.020
2TS plan-3 C27 0.020
2TS plan-3 C28 0.020
2TS plan-3 N25 0.020
2TS plan-3 O38 0.020
2TS plan-4 N25 0.020
2TS plan-4 C27 0.020
2TS plan-4 C26 0.020
2TS plan-4 C24 0.020
2TS plan-5 C21 0.020
2TS plan-5 C26 0.020
2TS plan-5 N19 0.020
2TS plan-5 O39 0.020
2TS plan-5 HN19 0.020
2TS plan-6 N19 0.020
2TS plan-6 C21 0.020
2TS plan-6 C10 0.020
2TS plan-6 HN19 0.020
2TS plan-7 C6 0.020
2TS plan-7 C10 0.020
2TS plan-7 C5 0.020
2TS plan-7 C7 0.020
2TS plan-7 C4 0.020
2TS plan-7 C3 0.020
2TS plan-7 C2 0.020
2TS plan-7 C32 0.020
2TS plan-7 H4 0.020
2TS plan-7 H3 0.020
2TS plan-7 CL1 0.020
2TS plan-7 H7 0.020
2TS plan-8 N33 0.020
2TS plan-8 C32 0.020
2TS plan-8 HN33 0.020
2TS plan-8 HN3A 0.020
2TS plan-9 N45 0.020
2TS plan-9 C44 0.020
2TS plan-9 C34 0.020
2TS plan-9 HN45 0.020
2TS plan-10 C34 0.020
2TS plan-10 N45 0.020
2TS plan-10 N38 0.020
2TS plan-10 N39 0.020
2TS plan-10 HN38 0.020
2TS plan-10 HN45 0.020
2TS plan-10 HN3C 0.020
2TS plan-10 HN39 0.020
2TS plan-11 N39 0.020
2TS plan-11 C34 0.020
2TS plan-11 HN39 0.020
2TS plan-11 HN3C 0.020
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