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
|
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
GS3 GS3 '2-fluoro-6-{[2-({2-methoxy-4-[4-(1-m' non-polymer 69 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GS3
#
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
GS3 O2 O O 0.000 0.000 0.000 0.000
GS3 C16 C C 0.000 -0.291 0.090 1.177
GS3 N4 N NH2 0.000 0.332 -0.685 2.087
GS3 HN4A H H 0.000 1.044 -1.345 1.794
GS3 HN4 H H 0.000 0.094 -0.614 3.068
GS3 C15 C CR6 0.000 -1.326 1.045 1.609
GS3 C14 C CR6 0.000 -0.975 2.355 1.955
GS3 F1 F F 0.000 0.316 2.748 1.895
GS3 C13 C CR16 0.000 -1.950 3.243 2.364
GS3 H13 H H 0.000 -1.678 4.255 2.636
GS3 C12 C CR16 0.000 -3.275 2.845 2.429
GS3 H12 H H 0.000 -4.032 3.549 2.751
GS3 C11 C CR16 0.000 -3.636 1.558 2.085
GS3 H11 H H 0.000 -4.675 1.256 2.138
GS3 C10 C CR6 0.000 -2.672 0.650 1.671
GS3 N3 N NH1 0.000 -3.035 -0.647 1.325
GS3 HN3 H H 0.000 -2.359 -1.395 1.386
GS3 C9 C CR6 0.000 -4.324 -0.913 0.895
GS3 N2 N NRD6 0.000 -5.193 0.074 0.698
GS3 C17 C CR56 0.000 -4.745 -2.231 0.658
GS3 C20 C CR56 0.000 -6.064 -2.453 0.222
GS3 N5 N NR15 0.000 -6.216 -3.803 0.068
GS3 HN5 H H 0.000 -7.089 -4.273 -0.246
GS3 C19 C CR15 0.000 -5.046 -4.448 0.387
GS3 H19 H H 0.000 -4.895 -5.519 0.350
GS3 C18 C CR15 0.000 -4.118 -3.549 0.753
GS3 H18 H H 0.000 -3.101 -3.760 1.059
GS3 N6 N NRD6 0.000 -6.867 -1.404 0.056
GS3 C8 C CR6 0.000 -6.429 -0.177 0.287
GS3 N1 N NH1 0.000 -7.297 0.887 0.096
GS3 HN1 H H 0.000 -6.960 1.835 0.182
GS3 C7 C CR6 0.000 -8.644 0.646 -0.216
GS3 C2 C CR6 0.000 -9.384 1.610 -0.897
GS3 O1 O O2 0.000 -8.802 2.784 -1.260
GS3 C1 C CH3 0.000 -9.620 3.724 -1.961
GS3 H1B H H 0.000 -9.968 3.288 -2.861
GS3 H1A H H 0.000 -10.448 3.992 -1.357
GS3 H1 H H 0.000 -9.052 4.590 -2.184
GS3 C6 C CR16 0.000 -9.240 -0.548 0.158
GS3 H6 H H 0.000 -8.667 -1.294 0.696
GS3 C5 C CR16 0.000 -10.565 -0.788 -0.154
GS3 H5 H H 0.000 -11.028 -1.723 0.135
GS3 C4 C CR6 0.000 -11.303 0.169 -0.837
GS3 C3 C CR16 0.000 -10.711 1.369 -1.208
GS3 H3 H H 0.000 -11.287 2.115 -1.741
GS3 N7 N NT 0.000 -12.645 -0.076 -1.151
GS3 C24 C CH2 0.000 -13.513 0.979 -0.612
GS3 H24 H H 0.000 -13.187 1.949 -0.994
GS3 H24A H H 0.000 -13.452 0.980 0.478
GS3 C23 C CH2 0.000 -14.959 0.718 -1.044
GS3 H23 H H 0.000 -15.024 0.747 -2.134
GS3 H23A H H 0.000 -15.610 1.485 -0.621
GS3 N8 N NT 0.000 -15.379 -0.605 -0.562
GS3 C25 C CH1 0.000 -16.787 -0.862 -0.892
GS3 H25 H H 0.000 -17.069 -1.864 -0.539
GS3 C27 C CH3 0.000 -16.979 -0.783 -2.408
GS3 H27B H H 0.000 -17.994 -0.970 -2.646
GS3 H27A H H 0.000 -16.708 0.182 -2.750
GS3 H27 H H 0.000 -16.367 -1.508 -2.880
GS3 C26 C CH3 0.000 -17.670 0.186 -0.212
GS3 H26B H H 0.000 -17.539 0.132 0.838
GS3 H26A H H 0.000 -17.400 1.152 -0.551
GS3 H26 H H 0.000 -18.686 0.001 -0.449
GS3 C22 C CH2 0.000 -14.510 -1.661 -1.101
GS3 H22 H H 0.000 -14.571 -1.662 -2.191
GS3 H22A H H 0.000 -14.835 -2.631 -0.719
GS3 C21 C CH2 0.000 -13.066 -1.399 -0.669
GS3 H21A H H 0.000 -12.414 -2.166 -1.092
GS3 H21 H H 0.000 -13.001 -1.428 0.420
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
GS3 O2 n/a C16 START
GS3 C16 O2 C15 .
GS3 N4 C16 HN4 .
GS3 HN4A N4 . .
GS3 HN4 N4 . .
GS3 C15 C16 C10 .
GS3 C14 C15 C13 .
GS3 F1 C14 . .
GS3 C13 C14 C12 .
GS3 H13 C13 . .
GS3 C12 C13 C11 .
GS3 H12 C12 . .
GS3 C11 C12 H11 .
GS3 H11 C11 . .
GS3 C10 C15 N3 .
GS3 N3 C10 C9 .
GS3 HN3 N3 . .
GS3 C9 N3 C17 .
GS3 N2 C9 . .
GS3 C17 C9 C20 .
GS3 C20 C17 N6 .
GS3 N5 C20 C19 .
GS3 HN5 N5 . .
GS3 C19 N5 C18 .
GS3 H19 C19 . .
GS3 C18 C19 H18 .
GS3 H18 C18 . .
GS3 N6 C20 C8 .
GS3 C8 N6 N1 .
GS3 N1 C8 C7 .
GS3 HN1 N1 . .
GS3 C7 N1 C6 .
GS3 C2 C7 O1 .
GS3 O1 C2 C1 .
GS3 C1 O1 H1 .
GS3 H1B C1 . .
GS3 H1A C1 . .
GS3 H1 C1 . .
GS3 C6 C7 C5 .
GS3 H6 C6 . .
GS3 C5 C6 C4 .
GS3 H5 C5 . .
GS3 C4 C5 N7 .
GS3 C3 C4 H3 .
GS3 H3 C3 . .
GS3 N7 C4 C24 .
GS3 C24 N7 C23 .
GS3 H24 C24 . .
GS3 H24A C24 . .
GS3 C23 C24 N8 .
GS3 H23 C23 . .
GS3 H23A C23 . .
GS3 N8 C23 C22 .
GS3 C25 N8 C26 .
GS3 H25 C25 . .
GS3 C27 C25 H27 .
GS3 H27B C27 . .
GS3 H27A C27 . .
GS3 H27 C27 . .
GS3 C26 C25 H26 .
GS3 H26B C26 . .
GS3 H26A C26 . .
GS3 H26 C26 . .
GS3 C22 N8 C21 .
GS3 H22 C22 . .
GS3 H22A C22 . .
GS3 C21 C22 H21 .
GS3 H21A C21 . .
GS3 H21 C21 . END
GS3 C2 C3 . ADD
GS3 C8 N2 . ADD
GS3 C10 C11 . ADD
GS3 C17 C18 . ADD
GS3 N7 C21 . 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
GS3 C1 O1 single 1.426 0.020
GS3 O1 C2 single 1.370 0.020
GS3 C2 C3 double 1.390 0.020
GS3 C2 C7 single 1.487 0.020
GS3 C3 C4 single 1.390 0.020
GS3 C4 C5 double 1.390 0.020
GS3 N7 C4 single 1.405 0.020
GS3 C5 C6 single 1.390 0.020
GS3 C6 C7 double 1.390 0.020
GS3 C7 N1 single 1.350 0.020
GS3 N1 C8 single 1.350 0.020
GS3 C8 N2 double 1.350 0.020
GS3 C8 N6 single 1.350 0.020
GS3 N2 C9 single 1.350 0.020
GS3 C9 N3 single 1.350 0.020
GS3 C17 C9 double 1.490 0.020
GS3 N3 C10 single 1.350 0.020
GS3 C10 C11 double 1.390 0.020
GS3 C10 C15 single 1.487 0.020
GS3 C11 C12 single 1.390 0.020
GS3 C12 C13 double 1.390 0.020
GS3 C13 C14 single 1.390 0.020
GS3 F1 C14 single 1.345 0.020
GS3 C14 C15 double 1.487 0.020
GS3 C15 C16 single 1.500 0.020
GS3 C16 O2 double 1.220 0.020
GS3 N4 C16 single 1.332 0.020
GS3 C17 C18 single 1.440 0.020
GS3 C20 C17 single 1.490 0.020
GS3 C18 C19 double 1.380 0.020
GS3 C19 N5 single 1.350 0.020
GS3 N5 C20 single 1.340 0.020
GS3 N6 C20 double 1.355 0.020
GS3 N7 C21 single 1.469 0.020
GS3 C24 N7 single 1.469 0.020
GS3 C21 C22 single 1.524 0.020
GS3 C22 N8 single 1.469 0.020
GS3 N8 C23 single 1.469 0.020
GS3 C25 N8 single 1.469 0.020
GS3 C23 C24 single 1.524 0.020
GS3 C26 C25 single 1.524 0.020
GS3 C27 C25 single 1.524 0.020
GS3 H1 C1 single 1.059 0.020
GS3 H1A C1 single 1.059 0.020
GS3 H1B C1 single 1.059 0.020
GS3 H3 C3 single 1.083 0.020
GS3 H5 C5 single 1.083 0.020
GS3 H6 C6 single 1.083 0.020
GS3 HN1 N1 single 1.010 0.020
GS3 HN3 N3 single 1.010 0.020
GS3 H11 C11 single 1.083 0.020
GS3 H12 C12 single 1.083 0.020
GS3 H13 C13 single 1.083 0.020
GS3 HN4 N4 single 1.010 0.020
GS3 HN4A N4 single 1.010 0.020
GS3 H18 C18 single 1.083 0.020
GS3 H19 C19 single 1.083 0.020
GS3 HN5 N5 single 1.040 0.020
GS3 H21 C21 single 1.092 0.020
GS3 H21A C21 single 1.092 0.020
GS3 H22 C22 single 1.092 0.020
GS3 H22A C22 single 1.092 0.020
GS3 H23 C23 single 1.092 0.020
GS3 H23A C23 single 1.092 0.020
GS3 H24 C24 single 1.092 0.020
GS3 H24A C24 single 1.092 0.020
GS3 H25 C25 single 1.099 0.020
GS3 H26 C26 single 1.059 0.020
GS3 H26A C26 single 1.059 0.020
GS3 H26B C26 single 1.059 0.020
GS3 H27 C27 single 1.059 0.020
GS3 H27A C27 single 1.059 0.020
GS3 H27B C27 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
GS3 O2 C16 N4 123.000 3.000
GS3 O2 C16 C15 120.500 3.000
GS3 N4 C16 C15 120.000 3.000
GS3 C16 N4 HN4A 120.000 3.000
GS3 C16 N4 HN4 120.000 3.000
GS3 HN4A N4 HN4 120.000 3.000
GS3 C16 C15 C14 120.000 3.000
GS3 C16 C15 C10 120.000 3.000
GS3 C14 C15 C10 120.000 3.000
GS3 C15 C14 F1 120.000 3.000
GS3 C15 C14 C13 120.000 3.000
GS3 F1 C14 C13 120.000 3.000
GS3 C14 C13 H13 120.000 3.000
GS3 C14 C13 C12 120.000 3.000
GS3 H13 C13 C12 120.000 3.000
GS3 C13 C12 H12 120.000 3.000
GS3 C13 C12 C11 120.000 3.000
GS3 H12 C12 C11 120.000 3.000
GS3 C12 C11 H11 120.000 3.000
GS3 C12 C11 C10 120.000 3.000
GS3 H11 C11 C10 120.000 3.000
GS3 C15 C10 N3 120.000 3.000
GS3 C15 C10 C11 120.000 3.000
GS3 N3 C10 C11 120.000 3.000
GS3 C10 N3 HN3 120.000 3.000
GS3 C10 N3 C9 120.000 3.000
GS3 HN3 N3 C9 120.000 3.000
GS3 N3 C9 N2 120.000 3.000
GS3 N3 C9 C17 120.000 3.000
GS3 N2 C9 C17 120.000 3.000
GS3 C9 N2 C8 120.000 3.000
GS3 C9 C17 C20 120.000 3.000
GS3 C9 C17 C18 132.000 3.000
GS3 C20 C17 C18 120.000 3.000
GS3 C17 C20 N5 108.000 3.000
GS3 C17 C20 N6 120.000 3.000
GS3 N5 C20 N6 132.000 3.000
GS3 C20 N5 HN5 126.000 3.000
GS3 C20 N5 C19 108.000 3.000
GS3 HN5 N5 C19 126.000 3.000
GS3 N5 C19 H19 126.000 3.000
GS3 N5 C19 C18 108.000 3.000
GS3 H19 C19 C18 126.000 3.000
GS3 C19 C18 H18 126.000 3.000
GS3 C19 C18 C17 108.000 3.000
GS3 H18 C18 C17 108.000 3.000
GS3 C20 N6 C8 120.000 3.000
GS3 N6 C8 N1 120.000 3.000
GS3 N6 C8 N2 120.000 3.000
GS3 N1 C8 N2 120.000 3.000
GS3 C8 N1 HN1 120.000 3.000
GS3 C8 N1 C7 120.000 3.000
GS3 HN1 N1 C7 120.000 3.000
GS3 N1 C7 C2 120.000 3.000
GS3 N1 C7 C6 120.000 3.000
GS3 C2 C7 C6 120.000 3.000
GS3 C7 C2 O1 120.000 3.000
GS3 C7 C2 C3 120.000 3.000
GS3 O1 C2 C3 120.000 3.000
GS3 C2 O1 C1 120.000 3.000
GS3 O1 C1 H1B 109.470 3.000
GS3 O1 C1 H1A 109.470 3.000
GS3 O1 C1 H1 109.470 3.000
GS3 H1B C1 H1A 109.470 3.000
GS3 H1B C1 H1 109.470 3.000
GS3 H1A C1 H1 109.470 3.000
GS3 C7 C6 H6 120.000 3.000
GS3 C7 C6 C5 120.000 3.000
GS3 H6 C6 C5 120.000 3.000
GS3 C6 C5 H5 120.000 3.000
GS3 C6 C5 C4 120.000 3.000
GS3 H5 C5 C4 120.000 3.000
GS3 C5 C4 C3 120.000 3.000
GS3 C5 C4 N7 120.000 3.000
GS3 C3 C4 N7 120.000 3.000
GS3 C4 C3 H3 120.000 3.000
GS3 C4 C3 C2 120.000 3.000
GS3 H3 C3 C2 120.000 3.000
GS3 C4 N7 C24 109.500 3.000
GS3 C4 N7 C21 109.500 3.000
GS3 C24 N7 C21 109.470 3.000
GS3 N7 C24 H24 109.470 3.000
GS3 N7 C24 H24A 109.470 3.000
GS3 N7 C24 C23 109.470 3.000
GS3 H24 C24 H24A 107.900 3.000
GS3 H24 C24 C23 109.470 3.000
GS3 H24A C24 C23 109.470 3.000
GS3 C24 C23 H23 109.470 3.000
GS3 C24 C23 H23A 109.470 3.000
GS3 C24 C23 N8 109.470 3.000
GS3 H23 C23 H23A 107.900 3.000
GS3 H23 C23 N8 109.470 3.000
GS3 H23A C23 N8 109.470 3.000
GS3 C23 N8 C25 109.470 3.000
GS3 C23 N8 C22 109.470 3.000
GS3 C25 N8 C22 109.470 3.000
GS3 N8 C25 H25 109.500 3.000
GS3 N8 C25 C27 109.500 3.000
GS3 N8 C25 C26 109.500 3.000
GS3 H25 C25 C27 108.340 3.000
GS3 H25 C25 C26 108.340 3.000
GS3 C27 C25 C26 111.000 3.000
GS3 C25 C27 H27B 109.470 3.000
GS3 C25 C27 H27A 109.470 3.000
GS3 C25 C27 H27 109.470 3.000
GS3 H27B C27 H27A 109.470 3.000
GS3 H27B C27 H27 109.470 3.000
GS3 H27A C27 H27 109.470 3.000
GS3 C25 C26 H26B 109.470 3.000
GS3 C25 C26 H26A 109.470 3.000
GS3 C25 C26 H26 109.470 3.000
GS3 H26B C26 H26A 109.470 3.000
GS3 H26B C26 H26 109.470 3.000
GS3 H26A C26 H26 109.470 3.000
GS3 N8 C22 H22 109.470 3.000
GS3 N8 C22 H22A 109.470 3.000
GS3 N8 C22 C21 109.470 3.000
GS3 H22 C22 H22A 107.900 3.000
GS3 H22 C22 C21 109.470 3.000
GS3 H22A C22 C21 109.470 3.000
GS3 C22 C21 H21A 109.470 3.000
GS3 C22 C21 H21 109.470 3.000
GS3 C22 C21 N7 109.470 3.000
GS3 H21A C21 H21 107.900 3.000
GS3 H21A C21 N7 109.470 3.000
GS3 H21 C21 N7 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
GS3 CONST_1 O2 C16 N4 HN4 180.000 0.000 0
GS3 var_1 O2 C16 C15 C10 89.943 20.000 1
GS3 CONST_2 C16 C15 C14 C13 180.000 0.000 0
GS3 CONST_3 C15 C14 C13 C12 0.000 0.000 0
GS3 CONST_4 C14 C13 C12 C11 0.000 0.000 0
GS3 CONST_5 C13 C12 C11 C10 0.000 0.000 0
GS3 CONST_6 C16 C15 C10 N3 0.000 0.000 0
GS3 CONST_7 C15 C10 C11 C12 0.000 0.000 0
GS3 var_2 C15 C10 N3 C9 -155.551 20.000 1
GS3 var_3 C10 N3 C9 C17 -174.122 20.000 1
GS3 CONST_8 N3 C9 N2 C8 180.000 0.000 0
GS3 CONST_9 N3 C9 C17 C20 180.000 0.000 0
GS3 CONST_10 C9 C17 C18 C19 180.000 0.000 0
GS3 CONST_11 C9 C17 C20 N6 0.000 0.000 0
GS3 CONST_12 C17 C20 N5 C19 0.000 0.000 0
GS3 CONST_13 C20 N5 C19 C18 0.000 0.000 0
GS3 CONST_14 N5 C19 C18 C17 0.000 0.000 0
GS3 CONST_15 C17 C20 N6 C8 0.000 0.000 0
GS3 CONST_16 C20 N6 C8 N1 180.000 0.000 0
GS3 CONST_17 N6 C8 N2 C9 0.000 0.000 0
GS3 var_4 N6 C8 N1 C7 5.766 20.000 1
GS3 var_5 C8 N1 C7 C6 25.059 20.000 1
GS3 CONST_18 N1 C7 C2 O1 0.000 0.000 0
GS3 CONST_19 C7 C2 C3 C4 0.000 0.000 0
GS3 var_6 C7 C2 O1 C1 179.729 20.000 1
GS3 var_7 C2 O1 C1 H1 -179.994 20.000 1
GS3 CONST_20 N1 C7 C6 C5 180.000 0.000 0
GS3 CONST_21 C7 C6 C5 C4 0.000 0.000 0
GS3 CONST_22 C6 C5 C4 N7 180.000 0.000 0
GS3 CONST_23 C5 C4 C3 C2 0.000 0.000 0
GS3 var_8 C5 C4 N7 C24 123.800 20.000 1
GS3 var_9 C4 N7 C21 C22 180.000 20.000 1
GS3 var_10 C4 N7 C24 C23 180.000 20.000 1
GS3 var_11 N7 C24 C23 N8 60.000 20.000 3
GS3 var_12 C24 C23 N8 C22 -60.000 20.000 1
GS3 var_13 C23 N8 C25 C26 -61.150 20.000 1
GS3 var_14 N8 C25 C27 H27 59.928 20.000 3
GS3 var_15 N8 C25 C26 H26 -179.980 20.000 3
GS3 var_16 C23 N8 C22 C21 60.000 20.000 1
GS3 var_17 N8 C22 C21 N7 -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
GS3 chir_01 N7 C4 C21 C24 negativ
GS3 chir_02 N8 C22 C23 C25 negativ
GS3 chir_03 C25 N8 C26 C27 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
GS3 plan-1 C2 0.020
GS3 plan-1 O1 0.020
GS3 plan-1 C3 0.020
GS3 plan-1 C7 0.020
GS3 plan-1 C4 0.020
GS3 plan-1 C5 0.020
GS3 plan-1 C6 0.020
GS3 plan-1 H3 0.020
GS3 plan-1 N7 0.020
GS3 plan-1 H5 0.020
GS3 plan-1 H6 0.020
GS3 plan-1 N1 0.020
GS3 plan-1 HN1 0.020
GS3 plan-2 N1 0.020
GS3 plan-2 C7 0.020
GS3 plan-2 C8 0.020
GS3 plan-2 HN1 0.020
GS3 plan-3 C8 0.020
GS3 plan-3 N1 0.020
GS3 plan-3 N2 0.020
GS3 plan-3 N6 0.020
GS3 plan-3 C9 0.020
GS3 plan-3 N3 0.020
GS3 plan-3 C17 0.020
GS3 plan-3 C18 0.020
GS3 plan-3 C20 0.020
GS3 plan-3 C19 0.020
GS3 plan-3 N5 0.020
GS3 plan-3 H18 0.020
GS3 plan-3 H19 0.020
GS3 plan-3 HN5 0.020
GS3 plan-3 HN1 0.020
GS3 plan-3 HN3 0.020
GS3 plan-4 N3 0.020
GS3 plan-4 C9 0.020
GS3 plan-4 C10 0.020
GS3 plan-4 HN3 0.020
GS3 plan-5 C10 0.020
GS3 plan-5 N3 0.020
GS3 plan-5 C11 0.020
GS3 plan-5 C15 0.020
GS3 plan-5 C12 0.020
GS3 plan-5 C13 0.020
GS3 plan-5 C14 0.020
GS3 plan-5 H11 0.020
GS3 plan-5 H12 0.020
GS3 plan-5 H13 0.020
GS3 plan-5 F1 0.020
GS3 plan-5 C16 0.020
GS3 plan-5 HN3 0.020
GS3 plan-6 C16 0.020
GS3 plan-6 C15 0.020
GS3 plan-6 O2 0.020
GS3 plan-6 N4 0.020
GS3 plan-6 HN4A 0.020
GS3 plan-6 HN4 0.020
GS3 plan-7 N4 0.020
GS3 plan-7 C16 0.020
GS3 plan-7 HN4 0.020
GS3 plan-7 HN4A 0.020
# ------------------------------------------------------
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