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
|
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
S22 S22 '1-(4-(4-(2-(isopropylsulfonyl)phenyl' non-polymer 71 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S22
#
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
S22 OBI O OS 0.000 0.000 0.000 0.000
S22 SBG S ST 0.000 -1.374 -0.174 -0.318
S22 OBH O OS 0.000 -1.884 0.196 -1.591
S22 CBJ C CH1 0.000 -1.924 -1.844 0.128
S22 HBJ H H 0.000 -3.001 -1.940 -0.069
S22 CBK C CH3 0.000 -1.653 -2.092 1.612
S22 HBKB H H 0.000 -1.974 -3.067 1.873
S22 HBKA H H 0.000 -0.615 -2.000 1.803
S22 HBK H H 0.000 -2.181 -1.380 2.192
S22 CBL C CH3 0.000 -1.160 -2.873 -0.709
S22 HBLB H H 0.000 -1.480 -3.849 -0.451
S22 HBLA H H 0.000 -1.346 -2.702 -1.738
S22 HBL H H 0.000 -0.121 -2.782 -0.520
S22 CBB C CR6 0.000 -2.218 0.883 0.812
S22 CBC C CR16 0.000 -1.503 1.618 1.736
S22 HBC H H 0.000 -0.423 1.549 1.763
S22 CBD C CR16 0.000 -2.164 2.444 2.627
S22 HBD H H 0.000 -1.601 3.016 3.353
S22 CBE C CR16 0.000 -3.544 2.539 2.592
S22 HBE H H 0.000 -4.059 3.185 3.291
S22 CBF C CR16 0.000 -4.265 1.811 1.666
S22 HBF H H 0.000 -5.345 1.887 1.638
S22 CBA C CR6 0.000 -3.603 0.981 0.770
S22 NAZ N NH1 0.000 -4.330 0.243 -0.169
S22 HNAZ H H 0.000 -3.857 -0.425 -0.761
S22 CAC C CR6 0.000 -5.703 0.428 -0.287
S22 CAB C CR16 0.000 -6.596 -0.541 0.150
S22 HAB H H 0.000 -6.232 -1.460 0.592
S22 CAD C CR56 0.000 -6.229 1.603 -0.853
S22 CAG C CR15 0.000 -5.636 2.818 -1.416
S22 HAG H H 0.000 -4.579 3.043 -1.496
S22 CAH C CR15 0.000 -6.652 3.599 -1.813
S22 HAH H H 0.000 -6.545 4.573 -2.274
S22 NAI N NR15 0.000 -7.846 2.977 -1.549
S22 HNAI H H 0.000 -8.784 3.372 -1.762
S22 CAE C CR56 0.000 -7.620 1.756 -0.963
S22 NAF N NRD6 0.000 -8.430 0.796 -0.527
S22 CAA C CR6 0.000 -7.963 -0.318 0.014
S22 NAJ N NH1 0.000 -8.857 -1.288 0.451
S22 HNAJ H H 0.000 -8.518 -2.098 0.951
S22 CAK C CR6 0.000 -10.229 -1.143 0.199
S22 CAP C CR6 0.000 -10.983 -2.241 -0.207
S22 OAQ O O2 0.000 -10.390 -3.455 -0.361
S22 CAR C CH3 0.000 -11.225 -4.536 -0.781
S22 HARB H H 0.000 -11.652 -4.306 -1.723
S22 HARA H H 0.000 -10.646 -5.419 -0.863
S22 HAR H H 0.000 -11.996 -4.684 -0.070
S22 CAO C CR16 0.000 -12.338 -2.094 -0.455
S22 HAO H H 0.000 -12.926 -2.947 -0.771
S22 CAL C CR16 0.000 -10.834 0.097 0.349
S22 HAL H H 0.000 -10.246 0.952 0.660
S22 CAM C CR16 0.000 -12.186 0.241 0.101
S22 HAM H H 0.000 -12.657 1.210 0.218
S22 CAN C CR6 0.000 -12.941 -0.854 -0.299
S22 NAS N NT 0.000 -14.310 -0.705 -0.549
S22 CAT C CH2 0.000 -14.739 0.681 -0.322
S22 HATA H H 0.000 -14.114 1.356 -0.911
S22 HAT H H 0.000 -14.636 0.924 0.738
S22 CAX C CH2 0.000 -15.098 -1.644 0.260
S22 HAX H H 0.000 -14.994 -1.388 1.317
S22 HAXA H H 0.000 -14.735 -2.660 0.095
S22 CAW C CH2 0.000 -16.571 -1.555 -0.143
S22 HAW H H 0.000 -17.159 -2.242 0.468
S22 HAWA H H 0.000 -16.678 -1.824 -1.196
S22 CAV C CH1 0.000 -17.070 -0.123 0.072
S22 HAV H H 0.000 -17.000 0.134 1.138
S22 OAY O OH1 0.000 -18.429 -0.020 -0.357
S22 HOAY H H 0.000 -18.976 -0.628 0.159
S22 CAU C CH2 0.000 -16.201 0.839 -0.744
S22 HAUA H H 0.000 -16.525 1.866 -0.563
S22 HAU H H 0.000 -16.302 0.609 -1.807
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
S22 OBI n/a SBG START
S22 SBG OBI CBB .
S22 OBH SBG . .
S22 CBJ SBG CBL .
S22 HBJ CBJ . .
S22 CBK CBJ HBK .
S22 HBKB CBK . .
S22 HBKA CBK . .
S22 HBK CBK . .
S22 CBL CBJ HBL .
S22 HBLB CBL . .
S22 HBLA CBL . .
S22 HBL CBL . .
S22 CBB SBG CBA .
S22 CBC CBB CBD .
S22 HBC CBC . .
S22 CBD CBC CBE .
S22 HBD CBD . .
S22 CBE CBD CBF .
S22 HBE CBE . .
S22 CBF CBE HBF .
S22 HBF CBF . .
S22 CBA CBB NAZ .
S22 NAZ CBA CAC .
S22 HNAZ NAZ . .
S22 CAC NAZ CAD .
S22 CAB CAC HAB .
S22 HAB CAB . .
S22 CAD CAC CAE .
S22 CAG CAD CAH .
S22 HAG CAG . .
S22 CAH CAG NAI .
S22 HAH CAH . .
S22 NAI CAH HNAI .
S22 HNAI NAI . .
S22 CAE CAD NAF .
S22 NAF CAE CAA .
S22 CAA NAF NAJ .
S22 NAJ CAA CAK .
S22 HNAJ NAJ . .
S22 CAK NAJ CAL .
S22 CAP CAK CAO .
S22 OAQ CAP CAR .
S22 CAR OAQ HAR .
S22 HARB CAR . .
S22 HARA CAR . .
S22 HAR CAR . .
S22 CAO CAP HAO .
S22 HAO CAO . .
S22 CAL CAK CAM .
S22 HAL CAL . .
S22 CAM CAL CAN .
S22 HAM CAM . .
S22 CAN CAM NAS .
S22 NAS CAN CAX .
S22 CAT NAS HAT .
S22 HATA CAT . .
S22 HAT CAT . .
S22 CAX NAS CAW .
S22 HAX CAX . .
S22 HAXA CAX . .
S22 CAW CAX CAV .
S22 HAW CAW . .
S22 HAWA CAW . .
S22 CAV CAW CAU .
S22 HAV CAV . .
S22 OAY CAV HOAY .
S22 HOAY OAY . .
S22 CAU CAV HAU .
S22 HAUA CAU . .
S22 HAU CAU . END
S22 CAT CAU . ADD
S22 CAN CAO . ADD
S22 CAA CAB . ADD
S22 CAE NAI . ADD
S22 CBA CBF . 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
S22 CAT CAU single 1.524 0.020
S22 CAT NAS single 1.469 0.020
S22 CAU CAV single 1.524 0.020
S22 OAY CAV single 1.432 0.020
S22 CAV CAW single 1.524 0.020
S22 CAW CAX single 1.524 0.020
S22 CAX NAS single 1.469 0.020
S22 NAS CAN single 1.405 0.020
S22 CAN CAO double 1.390 0.020
S22 CAN CAM single 1.390 0.020
S22 CAO CAP single 1.390 0.020
S22 OAQ CAP single 1.370 0.020
S22 CAP CAK double 1.487 0.020
S22 CAR OAQ single 1.426 0.020
S22 CAM CAL double 1.390 0.020
S22 CAL CAK single 1.390 0.020
S22 CAK NAJ single 1.350 0.020
S22 NAJ CAA single 1.350 0.020
S22 CAA CAB double 1.390 0.020
S22 CAA NAF single 1.350 0.020
S22 CAB CAC single 1.390 0.020
S22 NAF CAE double 1.355 0.020
S22 CAE NAI single 1.340 0.020
S22 CAE CAD single 1.490 0.020
S22 NAI CAH single 1.350 0.020
S22 CAH CAG double 1.380 0.020
S22 CAG CAD single 1.440 0.020
S22 CAD CAC double 1.490 0.020
S22 CAC NAZ single 1.350 0.020
S22 NAZ CBA single 1.350 0.020
S22 CBA CBF double 1.390 0.020
S22 CBA CBB single 1.487 0.020
S22 CBF CBE single 1.390 0.020
S22 CBE CBD double 1.390 0.020
S22 CBD CBC single 1.390 0.020
S22 CBC CBB double 1.390 0.020
S22 CBB SBG single 1.595 0.020
S22 OBH SBG double 1.436 0.020
S22 SBG OBI double 1.436 0.020
S22 CBJ SBG single 1.665 0.020
S22 CBL CBJ single 1.524 0.020
S22 CBK CBJ single 1.524 0.020
S22 HAT CAT single 1.092 0.020
S22 HATA CAT single 1.092 0.020
S22 HAU CAU single 1.092 0.020
S22 HAUA CAU single 1.092 0.020
S22 HAV CAV single 1.099 0.020
S22 HOAY OAY single 0.967 0.020
S22 HAW CAW single 1.092 0.020
S22 HAWA CAW single 1.092 0.020
S22 HAX CAX single 1.092 0.020
S22 HAXA CAX single 1.092 0.020
S22 HAO CAO single 1.083 0.020
S22 HAR CAR single 1.059 0.020
S22 HARA CAR single 1.059 0.020
S22 HARB CAR single 1.059 0.020
S22 HAM CAM single 1.083 0.020
S22 HAL CAL single 1.083 0.020
S22 HNAJ NAJ single 1.010 0.020
S22 HAB CAB single 1.083 0.020
S22 HNAI NAI single 1.040 0.020
S22 HAH CAH single 1.083 0.020
S22 HAG CAG single 1.083 0.020
S22 HNAZ NAZ single 1.010 0.020
S22 HBF CBF single 1.083 0.020
S22 HBE CBE single 1.083 0.020
S22 HBD CBD single 1.083 0.020
S22 HBC CBC single 1.083 0.020
S22 HBJ CBJ single 1.099 0.020
S22 HBL CBL single 1.059 0.020
S22 HBLA CBL single 1.059 0.020
S22 HBLB CBL single 1.059 0.020
S22 HBK CBK single 1.059 0.020
S22 HBKA CBK single 1.059 0.020
S22 HBKB CBK 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
S22 OBI SBG OBH 109.500 3.000
S22 OBI SBG CBJ 109.500 3.000
S22 OBI SBG CBB 109.500 3.000
S22 OBH SBG CBJ 109.500 3.000
S22 OBH SBG CBB 109.500 3.000
S22 CBJ SBG CBB 109.500 3.000
S22 SBG CBJ HBJ 109.500 3.000
S22 SBG CBJ CBK 109.500 3.000
S22 SBG CBJ CBL 109.500 3.000
S22 HBJ CBJ CBK 108.340 3.000
S22 HBJ CBJ CBL 108.340 3.000
S22 CBK CBJ CBL 111.000 3.000
S22 CBJ CBK HBKB 109.470 3.000
S22 CBJ CBK HBKA 109.470 3.000
S22 CBJ CBK HBK 109.470 3.000
S22 HBKB CBK HBKA 109.470 3.000
S22 HBKB CBK HBK 109.470 3.000
S22 HBKA CBK HBK 109.470 3.000
S22 CBJ CBL HBLB 109.470 3.000
S22 CBJ CBL HBLA 109.470 3.000
S22 CBJ CBL HBL 109.470 3.000
S22 HBLB CBL HBLA 109.470 3.000
S22 HBLB CBL HBL 109.470 3.000
S22 HBLA CBL HBL 109.470 3.000
S22 SBG CBB CBC 120.000 3.000
S22 SBG CBB CBA 120.000 3.000
S22 CBC CBB CBA 120.000 3.000
S22 CBB CBC HBC 120.000 3.000
S22 CBB CBC CBD 120.000 3.000
S22 HBC CBC CBD 120.000 3.000
S22 CBC CBD HBD 120.000 3.000
S22 CBC CBD CBE 120.000 3.000
S22 HBD CBD CBE 120.000 3.000
S22 CBD CBE HBE 120.000 3.000
S22 CBD CBE CBF 120.000 3.000
S22 HBE CBE CBF 120.000 3.000
S22 CBE CBF HBF 120.000 3.000
S22 CBE CBF CBA 120.000 3.000
S22 HBF CBF CBA 120.000 3.000
S22 CBB CBA NAZ 120.000 3.000
S22 CBB CBA CBF 120.000 3.000
S22 NAZ CBA CBF 120.000 3.000
S22 CBA NAZ HNAZ 120.000 3.000
S22 CBA NAZ CAC 120.000 3.000
S22 HNAZ NAZ CAC 120.000 3.000
S22 NAZ CAC CAB 120.000 3.000
S22 NAZ CAC CAD 120.000 3.000
S22 CAB CAC CAD 120.000 3.000
S22 CAC CAB HAB 120.000 3.000
S22 CAC CAB CAA 120.000 3.000
S22 HAB CAB CAA 120.000 3.000
S22 CAC CAD CAG 132.000 3.000
S22 CAC CAD CAE 120.000 3.000
S22 CAG CAD CAE 120.000 3.000
S22 CAD CAG HAG 108.000 3.000
S22 CAD CAG CAH 108.000 3.000
S22 HAG CAG CAH 126.000 3.000
S22 CAG CAH HAH 126.000 3.000
S22 CAG CAH NAI 108.000 3.000
S22 HAH CAH NAI 126.000 3.000
S22 CAH NAI HNAI 126.000 3.000
S22 CAH NAI CAE 108.000 3.000
S22 HNAI NAI CAE 126.000 3.000
S22 CAD CAE NAF 120.000 3.000
S22 CAD CAE NAI 108.000 3.000
S22 NAF CAE NAI 132.000 3.000
S22 CAE NAF CAA 120.000 3.000
S22 NAF CAA NAJ 120.000 3.000
S22 NAF CAA CAB 120.000 3.000
S22 NAJ CAA CAB 120.000 3.000
S22 CAA NAJ HNAJ 120.000 3.000
S22 CAA NAJ CAK 120.000 3.000
S22 HNAJ NAJ CAK 120.000 3.000
S22 NAJ CAK CAP 120.000 3.000
S22 NAJ CAK CAL 120.000 3.000
S22 CAP CAK CAL 120.000 3.000
S22 CAK CAP OAQ 120.000 3.000
S22 CAK CAP CAO 120.000 3.000
S22 OAQ CAP CAO 120.000 3.000
S22 CAP OAQ CAR 120.000 3.000
S22 OAQ CAR HARB 109.470 3.000
S22 OAQ CAR HARA 109.470 3.000
S22 OAQ CAR HAR 109.470 3.000
S22 HARB CAR HARA 109.470 3.000
S22 HARB CAR HAR 109.470 3.000
S22 HARA CAR HAR 109.470 3.000
S22 CAP CAO HAO 120.000 3.000
S22 CAP CAO CAN 120.000 3.000
S22 HAO CAO CAN 120.000 3.000
S22 CAK CAL HAL 120.000 3.000
S22 CAK CAL CAM 120.000 3.000
S22 HAL CAL CAM 120.000 3.000
S22 CAL CAM HAM 120.000 3.000
S22 CAL CAM CAN 120.000 3.000
S22 HAM CAM CAN 120.000 3.000
S22 CAM CAN NAS 120.000 3.000
S22 CAM CAN CAO 120.000 3.000
S22 NAS CAN CAO 120.000 3.000
S22 CAN NAS CAT 109.500 3.000
S22 CAN NAS CAX 109.500 3.000
S22 CAT NAS CAX 109.470 3.000
S22 NAS CAT HATA 109.470 3.000
S22 NAS CAT HAT 109.470 3.000
S22 NAS CAT CAU 109.470 3.000
S22 HATA CAT HAT 107.900 3.000
S22 HATA CAT CAU 109.470 3.000
S22 HAT CAT CAU 109.470 3.000
S22 NAS CAX HAX 109.470 3.000
S22 NAS CAX HAXA 109.470 3.000
S22 NAS CAX CAW 109.470 3.000
S22 HAX CAX HAXA 107.900 3.000
S22 HAX CAX CAW 109.470 3.000
S22 HAXA CAX CAW 109.470 3.000
S22 CAX CAW HAW 109.470 3.000
S22 CAX CAW HAWA 109.470 3.000
S22 CAX CAW CAV 111.000 3.000
S22 HAW CAW HAWA 107.900 3.000
S22 HAW CAW CAV 109.470 3.000
S22 HAWA CAW CAV 109.470 3.000
S22 CAW CAV HAV 108.340 3.000
S22 CAW CAV OAY 109.470 3.000
S22 CAW CAV CAU 109.470 3.000
S22 HAV CAV OAY 109.470 3.000
S22 HAV CAV CAU 108.340 3.000
S22 OAY CAV CAU 109.470 3.000
S22 CAV OAY HOAY 109.470 3.000
S22 CAV CAU HAUA 109.470 3.000
S22 CAV CAU HAU 109.470 3.000
S22 CAV CAU CAT 111.000 3.000
S22 HAUA CAU HAU 107.900 3.000
S22 HAUA CAU CAT 109.470 3.000
S22 HAU CAU CAT 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
S22 var_1 OBI SBG CBJ CBL -63.438 20.000 1
S22 var_2 SBG CBJ CBK HBK 60.000 20.000 3
S22 var_3 SBG CBJ CBL HBL 60.054 20.000 3
S22 var_4 OBI SBG CBB CBA 178.965 20.000 1
S22 CONST_1 SBG CBB CBC CBD 180.000 0.000 0
S22 CONST_2 CBB CBC CBD CBE 0.000 0.000 0
S22 CONST_3 CBC CBD CBE CBF 0.000 0.000 0
S22 CONST_4 CBD CBE CBF CBA 0.000 0.000 0
S22 CONST_5 SBG CBB CBA NAZ 0.000 0.000 0
S22 CONST_6 CBB CBA CBF CBE 0.000 0.000 0
S22 var_5 CBB CBA NAZ CAC -174.448 20.000 1
S22 var_6 CBA NAZ CAC CAD 71.639 20.000 1
S22 CONST_7 NAZ CAC CAB CAA 180.000 0.000 0
S22 CONST_8 NAZ CAC CAD CAE 180.000 0.000 0
S22 CONST_9 CAC CAD CAG CAH 180.000 0.000 0
S22 CONST_10 CAD CAG CAH NAI 0.000 0.000 0
S22 CONST_11 CAG CAH NAI CAE 0.000 0.000 0
S22 CONST_12 CAC CAD CAE NAF 0.000 0.000 0
S22 CONST_13 CAD CAE NAI CAH 0.000 0.000 0
S22 CONST_14 CAD CAE NAF CAA 0.000 0.000 0
S22 CONST_15 CAE NAF CAA NAJ 180.000 0.000 0
S22 CONST_16 NAF CAA CAB CAC 0.000 0.000 0
S22 var_7 NAF CAA NAJ CAK 6.250 20.000 1
S22 var_8 CAA NAJ CAK CAL -41.752 20.000 1
S22 CONST_17 NAJ CAK CAP CAO 180.000 0.000 0
S22 var_9 CAK CAP OAQ CAR -179.952 20.000 1
S22 var_10 CAP OAQ CAR HAR -60.009 20.000 1
S22 CONST_18 CAK CAP CAO CAN 0.000 0.000 0
S22 CONST_19 NAJ CAK CAL CAM 180.000 0.000 0
S22 CONST_20 CAK CAL CAM CAN 0.000 0.000 0
S22 CONST_21 CAL CAM CAN NAS 180.000 0.000 0
S22 CONST_22 CAM CAN CAO CAP 0.000 0.000 0
S22 var_11 CAM CAN NAS CAX -124.475 20.000 1
S22 var_12 CAN NAS CAT CAU 180.000 20.000 1
S22 var_13 NAS CAT CAU CAV 60.000 20.000 3
S22 var_14 CAN NAS CAX CAW 180.000 20.000 1
S22 var_15 NAS CAX CAW CAV -60.000 20.000 3
S22 var_16 CAX CAW CAV CAU 60.000 20.000 3
S22 var_17 CAW CAV OAY HOAY 60.305 20.000 1
S22 var_18 CAW CAV CAU CAT -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
S22 chir_01 CAV CAU OAY CAW negativ
S22 chir_02 NAS CAT CAX CAN positiv
S22 chir_03 SBG CBB OBH OBI negativ
S22 chir_04 CBJ SBG CBL CBK 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
S22 plan-1 CAN 0.020
S22 plan-1 NAS 0.020
S22 plan-1 CAO 0.020
S22 plan-1 CAM 0.020
S22 plan-1 CAP 0.020
S22 plan-1 CAL 0.020
S22 plan-1 CAK 0.020
S22 plan-1 HAO 0.020
S22 plan-1 OAQ 0.020
S22 plan-1 HAM 0.020
S22 plan-1 HAL 0.020
S22 plan-1 NAJ 0.020
S22 plan-1 HNAJ 0.020
S22 plan-2 NAJ 0.020
S22 plan-2 CAK 0.020
S22 plan-2 CAA 0.020
S22 plan-2 HNAJ 0.020
S22 plan-3 CAA 0.020
S22 plan-3 NAJ 0.020
S22 plan-3 CAB 0.020
S22 plan-3 NAF 0.020
S22 plan-3 CAC 0.020
S22 plan-3 HAB 0.020
S22 plan-3 CAE 0.020
S22 plan-3 NAI 0.020
S22 plan-3 CAD 0.020
S22 plan-3 CAH 0.020
S22 plan-3 CAG 0.020
S22 plan-3 HNAI 0.020
S22 plan-3 HAH 0.020
S22 plan-3 HAG 0.020
S22 plan-3 NAZ 0.020
S22 plan-3 HNAJ 0.020
S22 plan-3 HNAZ 0.020
S22 plan-4 NAZ 0.020
S22 plan-4 CAC 0.020
S22 plan-4 CBA 0.020
S22 plan-4 HNAZ 0.020
S22 plan-5 CBA 0.020
S22 plan-5 NAZ 0.020
S22 plan-5 CBF 0.020
S22 plan-5 CBB 0.020
S22 plan-5 CBE 0.020
S22 plan-5 CBD 0.020
S22 plan-5 CBC 0.020
S22 plan-5 HBF 0.020
S22 plan-5 HBE 0.020
S22 plan-5 HBD 0.020
S22 plan-5 HBC 0.020
S22 plan-5 SBG 0.020
S22 plan-5 HNAZ 0.020
# ------------------------------------------------------
|