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
2CS 2CS '"3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBE' non-polymer 75 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CS
#
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
2CS CL17 CL CL 0.000 0.000 0.000 0.000
2CS C16 C CR6 0.000 -1.545 -0.788 -0.073
2CS C13 C CR16 0.000 -1.942 -1.630 0.952
2CS H13 H H 0.000 -1.288 -1.797 1.799
2CS C12 C CR16 0.000 -3.171 -2.257 0.893
2CS H12 H H 0.000 -3.481 -2.916 1.695
2CS C15 C CR16 0.000 -2.378 -0.580 -1.157
2CS H15 H H 0.000 -2.067 0.076 -1.961
2CS C14 C CR16 0.000 -3.609 -1.207 -1.214
2CS H14 H H 0.000 -4.261 -1.044 -2.063
2CS C11 C CR6 0.000 -4.006 -2.044 -0.188
2CS C10 C CH2 0.000 -5.347 -2.728 -0.251
2CS H101 H H 0.000 -5.454 -3.396 0.606
2CS H102 H H 0.000 -5.417 -3.308 -1.174
2CS N9 N NR5 0.000 -6.411 -1.722 -0.223
2CS C8 C CR5 0.000 -7.619 -1.828 -0.873
2CS C7 C CH2 0.000 -8.047 -3.000 -1.721
2CS H71 H H 0.000 -9.137 -3.070 -1.719
2CS H72 H H 0.000 -7.624 -3.919 -1.310
2CS C2 C CT 0.000 -7.548 -2.802 -3.153
2CS C6 C CH3 0.000 -8.006 -1.436 -3.667
2CS H63 H H 0.000 -9.064 -1.387 -3.652
2CS H62 H H 0.000 -7.610 -0.673 -3.047
2CS H61 H H 0.000 -7.661 -1.297 -4.659
2CS C3 C C 0.000 -8.112 -3.885 -4.035
2CS O5 O OC -0.500 -7.827 -3.911 -5.253
2CS O4 O OC -0.500 -8.863 -4.759 -3.549
2CS C1 C CH3 0.000 -6.020 -2.870 -3.174
2CS H13A H H 0.000 -5.678 -2.864 -4.177
2CS H12A H H 0.000 -5.621 -2.032 -2.662
2CS H11 H H 0.000 -5.698 -3.759 -2.698
2CS C18 C CR56 0.000 -6.352 -0.524 0.458
2CS C19 C CR16 0.000 -5.380 0.070 1.258
2CS H19 H H 0.000 -4.444 -0.442 1.443
2CS C21 C CR56 0.000 -7.567 0.145 0.232
2CS C36 C CR5 0.000 -8.363 -0.733 -0.632
2CS S37 S S2 0.000 -9.986 -0.414 -1.243
2CS C38 C CT 0.000 -11.050 -0.980 0.113
2CS C40 C CH3 0.000 -10.816 -0.105 1.345
2CS H403 H H 0.000 -11.436 -0.436 2.138
2CS H402 H H 0.000 -9.800 -0.174 1.640
2CS H401 H H 0.000 -11.048 0.902 1.113
2CS C39 C CH3 0.000 -10.715 -2.435 0.449
2CS H393 H H 0.000 -11.393 -2.795 1.179
2CS H392 H H 0.000 -10.792 -3.028 -0.426
2CS H391 H H 0.000 -9.727 -2.493 0.827
2CS C41 C CH3 0.000 -12.516 -0.880 -0.314
2CS H413 H H 0.000 -13.139 -1.210 0.477
2CS H412 H H 0.000 -12.748 0.127 -0.548
2CS H411 H H 0.000 -12.679 -1.486 -1.167
2CS C22 C CR16 0.000 -7.792 1.397 0.808
2CS H22 H H 0.000 -8.729 1.914 0.639
2CS C23 C CR6 0.000 -6.814 1.972 1.594
2CS C20 C CR16 0.000 -5.609 1.308 1.814
2CS H20 H H 0.000 -4.846 1.770 2.427
2CS O24 O O2 0.000 -7.028 3.191 2.158
2CS C25 C CH2 0.000 -5.974 3.729 2.961
2CS H251 H H 0.000 -5.073 3.839 2.353
2CS H252 H H 0.000 -5.770 3.052 3.793
2CS C26 C CR6 0.000 -6.388 5.075 3.497
2CS C27 C CR16 0.000 -7.644 5.580 3.166
2CS H27 H H 0.000 -8.308 5.007 2.531
2CS N35 N NRD6 0.000 -5.557 5.740 4.262
2CS C30 C CR66 0.000 -5.880 6.937 4.761
2CS C29 C CR66 0.000 -7.141 7.509 4.465
2CS C28 C CR16 0.000 -8.037 6.798 3.643
2CS H28 H H 0.000 -9.009 7.205 3.397
2CS C34 C CR16 0.000 -7.474 8.767 4.992
2CS H34 H H 0.000 -8.436 9.213 4.770
2CS C33 C CR16 0.000 -6.581 9.423 5.782
2CS H33 H H 0.000 -6.840 10.393 6.189
2CS C32 C CR16 0.000 -5.340 8.864 6.076
2CS H32 H H 0.000 -4.647 9.406 6.708
2CS C31 C CR16 0.000 -4.984 7.646 5.582
2CS H31 H H 0.000 -4.015 7.225 5.819
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
2CS CL17 n/a C16 START
2CS C16 CL17 C15 .
2CS C13 C16 C12 .
2CS H13 C13 . .
2CS C12 C13 H12 .
2CS H12 C12 . .
2CS C15 C16 C14 .
2CS H15 C15 . .
2CS C14 C15 C11 .
2CS H14 C14 . .
2CS C11 C14 C10 .
2CS C10 C11 N9 .
2CS H101 C10 . .
2CS H102 C10 . .
2CS N9 C10 C18 .
2CS C8 N9 C7 .
2CS C7 C8 C2 .
2CS H71 C7 . .
2CS H72 C7 . .
2CS C2 C7 C1 .
2CS C6 C2 H61 .
2CS H63 C6 . .
2CS H62 C6 . .
2CS H61 C6 . .
2CS C3 C2 O4 .
2CS O5 C3 . .
2CS O4 C3 . .
2CS C1 C2 H11 .
2CS H13A C1 . .
2CS H12A C1 . .
2CS H11 C1 . .
2CS C18 N9 C21 .
2CS C19 C18 H19 .
2CS H19 C19 . .
2CS C21 C18 C22 .
2CS C36 C21 S37 .
2CS S37 C36 C38 .
2CS C38 S37 C41 .
2CS C40 C38 H401 .
2CS H403 C40 . .
2CS H402 C40 . .
2CS H401 C40 . .
2CS C39 C38 H391 .
2CS H393 C39 . .
2CS H392 C39 . .
2CS H391 C39 . .
2CS C41 C38 H411 .
2CS H413 C41 . .
2CS H412 C41 . .
2CS H411 C41 . .
2CS C22 C21 C23 .
2CS H22 C22 . .
2CS C23 C22 O24 .
2CS C20 C23 H20 .
2CS H20 C20 . .
2CS O24 C23 C25 .
2CS C25 O24 C26 .
2CS H251 C25 . .
2CS H252 C25 . .
2CS C26 C25 N35 .
2CS C27 C26 H27 .
2CS H27 C27 . .
2CS N35 C26 C30 .
2CS C30 N35 C29 .
2CS C29 C30 C34 .
2CS C28 C29 H28 .
2CS H28 C28 . .
2CS C34 C29 C33 .
2CS H34 C34 . .
2CS C33 C34 C32 .
2CS H33 C33 . .
2CS C32 C33 C31 .
2CS H32 C32 . .
2CS C31 C32 H31 .
2CS H31 C31 . END
2CS C8 C36 . ADD
2CS C11 C12 . ADD
2CS C19 C20 . ADD
2CS C27 C28 . ADD
2CS C30 C31 . 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
2CS C1 C2 single 1.524 0.020
2CS H11 C1 single 1.059 0.020
2CS H12A C1 single 1.059 0.020
2CS H13A C1 single 1.059 0.020
2CS C2 C7 single 1.524 0.020
2CS C6 C2 single 1.524 0.020
2CS C3 C2 single 1.507 0.020
2CS O4 C3 deloc 1.250 0.020
2CS O5 C3 deloc 1.250 0.020
2CS C7 C8 single 1.510 0.020
2CS H71 C7 single 1.092 0.020
2CS H72 C7 single 1.092 0.020
2CS C8 C36 double 1.490 0.020
2CS C8 N9 single 1.337 0.020
2CS C10 C11 single 1.511 0.020
2CS N9 C10 single 1.462 0.020
2CS H101 C10 single 1.092 0.020
2CS H102 C10 single 1.092 0.020
2CS C11 C12 double 1.390 0.020
2CS C11 C14 single 1.390 0.020
2CS C12 C13 single 1.390 0.020
2CS H12 C12 single 1.083 0.020
2CS C13 C16 double 1.390 0.020
2CS H13 C13 single 1.083 0.020
2CS C14 C15 double 1.390 0.020
2CS H14 C14 single 1.083 0.020
2CS C15 C16 single 1.390 0.020
2CS H15 C15 single 1.083 0.020
2CS C16 CL17 single 1.795 0.020
2CS C19 C20 double 1.390 0.020
2CS C19 C18 single 1.390 0.020
2CS H19 C19 single 1.083 0.020
2CS C20 C23 single 1.390 0.020
2CS H20 C20 single 1.083 0.020
2CS C22 C21 single 1.390 0.020
2CS C36 C21 single 1.490 0.020
2CS C21 C18 double 1.490 0.020
2CS C23 C22 double 1.390 0.020
2CS H22 C22 single 1.083 0.020
2CS C27 C28 double 1.390 0.020
2CS C27 C26 single 1.390 0.020
2CS H27 C27 single 1.083 0.020
2CS C30 C31 double 1.390 0.020
2CS C29 C30 single 1.490 0.020
2CS C30 N35 single 1.350 0.020
2CS C31 C32 single 1.390 0.020
2CS H31 C31 single 1.083 0.020
2CS C32 C33 double 1.390 0.020
2CS H32 C32 single 1.083 0.020
2CS C33 C34 single 1.390 0.020
2CS H33 C33 single 1.083 0.020
2CS C34 C29 double 1.390 0.020
2CS H34 C34 single 1.083 0.020
2CS C28 C29 single 1.390 0.020
2CS H28 C28 single 1.083 0.020
2CS N35 C26 double 1.350 0.020
2CS C26 C25 single 1.511 0.020
2CS C25 O24 single 1.426 0.020
2CS H251 C25 single 1.092 0.020
2CS H252 C25 single 1.092 0.020
2CS O24 C23 single 1.370 0.020
2CS C18 N9 single 1.337 0.020
2CS S37 C36 single 1.745 0.020
2CS C38 S37 single 1.762 0.020
2CS C40 C38 single 1.524 0.020
2CS C39 C38 single 1.524 0.020
2CS C41 C38 single 1.524 0.020
2CS H411 C41 single 1.059 0.020
2CS H412 C41 single 1.059 0.020
2CS H413 C41 single 1.059 0.020
2CS H391 C39 single 1.059 0.020
2CS H392 C39 single 1.059 0.020
2CS H393 C39 single 1.059 0.020
2CS H401 C40 single 1.059 0.020
2CS H402 C40 single 1.059 0.020
2CS H403 C40 single 1.059 0.020
2CS H61 C6 single 1.059 0.020
2CS H62 C6 single 1.059 0.020
2CS H63 C6 single 1.059 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
2CS CL17 C16 C13 120.000 3.000
2CS CL17 C16 C15 120.000 3.000
2CS C13 C16 C15 120.000 3.000
2CS C16 C13 H13 120.000 3.000
2CS C16 C13 C12 120.000 3.000
2CS H13 C13 C12 120.000 3.000
2CS C13 C12 H12 120.000 3.000
2CS C13 C12 C11 120.000 3.000
2CS H12 C12 C11 120.000 3.000
2CS C16 C15 H15 120.000 3.000
2CS C16 C15 C14 120.000 3.000
2CS H15 C15 C14 120.000 3.000
2CS C15 C14 H14 120.000 3.000
2CS C15 C14 C11 120.000 3.000
2CS H14 C14 C11 120.000 3.000
2CS C14 C11 C10 120.000 3.000
2CS C14 C11 C12 120.000 3.000
2CS C10 C11 C12 120.000 3.000
2CS C11 C10 H101 109.470 3.000
2CS C11 C10 H102 109.470 3.000
2CS C11 C10 N9 109.500 3.000
2CS H101 C10 H102 107.900 3.000
2CS H101 C10 N9 109.500 3.000
2CS H102 C10 N9 109.500 3.000
2CS C10 N9 C8 126.000 3.000
2CS C10 N9 C18 126.000 3.000
2CS C8 N9 C18 108.000 3.000
2CS N9 C8 C7 126.000 3.000
2CS N9 C8 C36 108.000 3.000
2CS C7 C8 C36 126.000 3.000
2CS C8 C7 H71 109.470 3.000
2CS C8 C7 H72 109.470 3.000
2CS C8 C7 C2 109.470 3.000
2CS H71 C7 H72 107.900 3.000
2CS H71 C7 C2 109.470 3.000
2CS H72 C7 C2 109.470 3.000
2CS C7 C2 C6 111.000 3.000
2CS C7 C2 C3 109.470 3.000
2CS C7 C2 C1 111.000 3.000
2CS C6 C2 C3 109.470 3.000
2CS C6 C2 C1 111.000 3.000
2CS C3 C2 C1 109.470 3.000
2CS C2 C6 H63 109.470 3.000
2CS C2 C6 H62 109.470 3.000
2CS C2 C6 H61 109.470 3.000
2CS H63 C6 H62 109.470 3.000
2CS H63 C6 H61 109.470 3.000
2CS H62 C6 H61 109.470 3.000
2CS C2 C3 O5 118.500 3.000
2CS C2 C3 O4 118.500 3.000
2CS O5 C3 O4 123.000 3.000
2CS C2 C1 H13A 109.470 3.000
2CS C2 C1 H12A 109.470 3.000
2CS C2 C1 H11 109.470 3.000
2CS H13A C1 H12A 109.470 3.000
2CS H13A C1 H11 109.470 3.000
2CS H12A C1 H11 109.470 3.000
2CS N9 C18 C19 132.000 3.000
2CS N9 C18 C21 108.000 3.000
2CS C19 C18 C21 120.000 3.000
2CS C18 C19 H19 120.000 3.000
2CS C18 C19 C20 120.000 3.000
2CS H19 C19 C20 120.000 3.000
2CS C18 C21 C36 108.000 3.000
2CS C18 C21 C22 120.000 3.000
2CS C36 C21 C22 126.000 3.000
2CS C21 C36 S37 108.000 3.000
2CS C21 C36 C8 108.000 3.000
2CS S37 C36 C8 108.000 3.000
2CS C36 S37 C38 102.982 3.000
2CS S37 C38 C40 109.500 3.000
2CS S37 C38 C39 109.500 3.000
2CS S37 C38 C41 109.500 3.000
2CS C40 C38 C39 111.000 3.000
2CS C40 C38 C41 111.000 3.000
2CS C39 C38 C41 111.000 3.000
2CS C38 C40 H403 109.470 3.000
2CS C38 C40 H402 109.470 3.000
2CS C38 C40 H401 109.470 3.000
2CS H403 C40 H402 109.470 3.000
2CS H403 C40 H401 109.470 3.000
2CS H402 C40 H401 109.470 3.000
2CS C38 C39 H393 109.470 3.000
2CS C38 C39 H392 109.470 3.000
2CS C38 C39 H391 109.470 3.000
2CS H393 C39 H392 109.470 3.000
2CS H393 C39 H391 109.470 3.000
2CS H392 C39 H391 109.470 3.000
2CS C38 C41 H413 109.470 3.000
2CS C38 C41 H412 109.470 3.000
2CS C38 C41 H411 109.470 3.000
2CS H413 C41 H412 109.470 3.000
2CS H413 C41 H411 109.470 3.000
2CS H412 C41 H411 109.470 3.000
2CS C21 C22 H22 120.000 3.000
2CS C21 C22 C23 120.000 3.000
2CS H22 C22 C23 120.000 3.000
2CS C22 C23 C20 120.000 3.000
2CS C22 C23 O24 120.000 3.000
2CS C20 C23 O24 120.000 3.000
2CS C23 C20 H20 120.000 3.000
2CS C23 C20 C19 120.000 3.000
2CS H20 C20 C19 120.000 3.000
2CS C23 O24 C25 120.000 3.000
2CS O24 C25 H251 109.470 3.000
2CS O24 C25 H252 109.470 3.000
2CS O24 C25 C26 109.470 3.000
2CS H251 C25 H252 107.900 3.000
2CS H251 C25 C26 109.470 3.000
2CS H252 C25 C26 109.470 3.000
2CS C25 C26 C27 120.000 3.000
2CS C25 C26 N35 120.000 3.000
2CS C27 C26 N35 120.000 3.000
2CS C26 C27 H27 120.000 3.000
2CS C26 C27 C28 120.000 3.000
2CS H27 C27 C28 120.000 3.000
2CS C26 N35 C30 120.000 3.000
2CS N35 C30 C29 120.000 3.000
2CS N35 C30 C31 120.000 3.000
2CS C29 C30 C31 120.000 3.000
2CS C30 C29 C28 120.000 3.000
2CS C30 C29 C34 120.000 3.000
2CS C28 C29 C34 120.000 3.000
2CS C29 C28 H28 120.000 3.000
2CS C29 C28 C27 120.000 3.000
2CS H28 C28 C27 120.000 3.000
2CS C29 C34 H34 120.000 3.000
2CS C29 C34 C33 120.000 3.000
2CS H34 C34 C33 120.000 3.000
2CS C34 C33 H33 120.000 3.000
2CS C34 C33 C32 120.000 3.000
2CS H33 C33 C32 120.000 3.000
2CS C33 C32 H32 120.000 3.000
2CS C33 C32 C31 120.000 3.000
2CS H32 C32 C31 120.000 3.000
2CS C32 C31 H31 120.000 3.000
2CS C32 C31 C30 120.000 3.000
2CS H31 C31 C30 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
2CS CONST_1 CL17 C16 C13 C12 180.000 0.000 0
2CS CONST_2 C16 C13 C12 C11 0.000 0.000 0
2CS CONST_3 CL17 C16 C15 C14 180.000 0.000 0
2CS CONST_4 C16 C15 C14 C11 0.000 0.000 0
2CS CONST_5 C15 C14 C11 C10 180.000 0.000 0
2CS CONST_6 C14 C11 C12 C13 0.000 0.000 0
2CS var_1 C14 C11 C10 N9 -63.867 20.000 2
2CS var_2 C11 C10 N9 C18 -33.240 20.000 1
2CS CONST_7 C10 N9 C8 C7 0.000 0.000 0
2CS CONST_8 N9 C8 C36 C21 0.000 0.000 0
2CS var_3 N9 C8 C7 C2 -86.640 20.000 2
2CS var_4 C8 C7 C2 C1 66.654 20.000 1
2CS var_5 C7 C2 C6 H61 179.981 20.000 1
2CS var_6 C7 C2 C3 O4 -0.008 20.000 1
2CS var_7 C7 C2 C1 H11 52.418 20.000 1
2CS CONST_9 C10 N9 C18 C21 180.000 0.000 0
2CS CONST_10 N9 C18 C19 C20 180.000 0.000 0
2CS CONST_11 C18 C19 C20 C23 0.000 0.000 0
2CS CONST_12 N9 C18 C21 C22 180.000 0.000 0
2CS CONST_13 C18 C21 C36 S37 180.000 0.000 0
2CS var_8 C21 C36 S37 C38 -84.960 20.000 1
2CS var_9 C36 S37 C38 C41 -175.177 20.000 1
2CS var_10 S37 C38 C40 H401 60.057 20.000 1
2CS var_11 S37 C38 C39 H391 65.098 20.000 1
2CS var_12 S37 C38 C41 H411 59.999 20.000 1
2CS CONST_14 C18 C21 C22 C23 0.000 0.000 0
2CS CONST_15 C21 C22 C23 O24 180.000 0.000 0
2CS CONST_16 C22 C23 C20 C19 0.000 0.000 0
2CS var_13 C22 C23 O24 C25 179.940 20.000 1
2CS var_14 C23 O24 C25 C26 179.975 20.000 1
2CS var_15 O24 C25 C26 N35 -179.992 20.000 2
2CS CONST_17 C25 C26 C27 C28 180.000 0.000 0
2CS CONST_18 C26 C27 C28 C29 0.000 0.000 0
2CS CONST_19 C25 C26 N35 C30 180.000 0.000 0
2CS CONST_20 C26 N35 C30 C29 0.000 0.000 0
2CS CONST_21 N35 C30 C31 C32 180.000 0.000 0
2CS CONST_22 N35 C30 C29 C34 180.000 0.000 0
2CS CONST_23 C30 C29 C28 C27 0.000 0.000 0
2CS CONST_24 C30 C29 C34 C33 0.000 0.000 0
2CS CONST_25 C29 C34 C33 C32 0.000 0.000 0
2CS CONST_26 C34 C33 C32 C31 0.000 0.000 0
2CS CONST_27 C33 C32 C31 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
2CS chir_01 C2 C1 C3 C7 negativ
2CS chir_02 C38 S37 C41 C39 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
2CS plan-1 C3 0.020
2CS plan-1 C2 0.020
2CS plan-1 O4 0.020
2CS plan-1 O5 0.020
2CS plan-2 C8 0.020
2CS plan-2 C7 0.020
2CS plan-2 C36 0.020
2CS plan-2 N9 0.020
2CS plan-2 C21 0.020
2CS plan-2 S37 0.020
2CS plan-2 C10 0.020
2CS plan-2 C18 0.020
2CS plan-2 C19 0.020
2CS plan-2 C20 0.020
2CS plan-2 C22 0.020
2CS plan-2 C23 0.020
2CS plan-2 H19 0.020
2CS plan-2 H20 0.020
2CS plan-2 H22 0.020
2CS plan-2 O24 0.020
2CS plan-3 C11 0.020
2CS plan-3 C10 0.020
2CS plan-3 C12 0.020
2CS plan-3 C14 0.020
2CS plan-3 C13 0.020
2CS plan-3 C15 0.020
2CS plan-3 C16 0.020
2CS plan-3 H12 0.020
2CS plan-3 H13 0.020
2CS plan-3 H14 0.020
2CS plan-3 H15 0.020
2CS plan-3 CL17 0.020
2CS plan-4 C27 0.020
2CS plan-4 C28 0.020
2CS plan-4 C26 0.020
2CS plan-4 H27 0.020
2CS plan-4 N35 0.020
2CS plan-4 C29 0.020
2CS plan-4 H28 0.020
2CS plan-4 C30 0.020
2CS plan-4 C34 0.020
2CS plan-4 C25 0.020
2CS plan-4 C31 0.020
2CS plan-4 C32 0.020
2CS plan-4 C33 0.020
2CS plan-4 H31 0.020
2CS plan-4 H32 0.020
2CS plan-4 H33 0.020
2CS plan-4 H34 0.020
# ------------------------------------------------------
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