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
|
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
VG6 VG6 'N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-' non-polymer 76 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VG6
#
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
VG6 F76 F F 0.000 0.000 0.000 0.000
VG6 C73 C CT 0.000 -0.484 -0.577 1.102
VG6 F74 F F 0.000 -0.941 0.375 1.917
VG6 F75 F F 0.000 -1.470 -1.386 0.761
VG6 C67 C CR6 0.000 0.602 -1.431 1.848
VG6 C66 C CR16 0.000 1.872 -1.739 1.242
VG6 H66 H H 0.000 2.090 -1.375 0.246
VG6 C65 C CR16 0.000 2.838 -2.510 1.929
VG6 H65 H H 0.000 3.787 -2.730 1.457
VG6 C64 C CR16 0.000 2.568 -2.995 3.230
VG6 H64 H H 0.000 3.315 -3.584 3.747
VG6 C68 C CR16 0.000 0.363 -1.943 3.178
VG6 H68 H H 0.000 -0.582 -1.729 3.663
VG6 C61 C CR6 0.000 1.329 -2.717 3.866
VG6 C59 C CH2 0.000 1.060 -3.254 5.267
VG6 H591 H H 0.000 0.894 -2.385 5.907
VG6 H592 H H 0.000 1.971 -3.768 5.583
VG6 N16 N NH1 0.000 -0.098 -4.182 5.378
VG6 H16 H H 0.000 -0.858 -4.043 6.029
VG6 C15 C CH2 0.000 -0.032 -5.317 4.449
VG6 H151 H H 0.000 0.618 -6.070 4.900
VG6 H152 H H 0.000 0.420 -4.956 3.523
VG6 C12 C CH1 0.000 -1.393 -5.934 4.145
VG6 H12 H H 0.000 -1.835 -6.329 5.071
VG6 O13 O OH1 0.000 -2.193 -4.892 3.645
VG6 H13 H H 0.000 -1.838 -4.047 3.947
VG6 C10 C CH1 0.000 -1.240 -7.080 3.109
VG6 H10 H H 0.000 -0.443 -6.736 2.435
VG6 C11 C CH2 0.000 -2.451 -7.342 2.172
VG6 H111 H H 0.000 -2.224 -6.838 1.230
VG6 H112 H H 0.000 -3.311 -6.861 2.643
VG6 C14 C CR6 0.000 -2.770 -8.801 1.903
VG6 C21 C CR16 0.000 -2.030 -9.463 0.880
VG6 H21 H H 0.000 -1.267 -8.917 0.339
VG6 C20 C CR16 0.000 -2.272 -10.813 0.560
VG6 H20 H H 0.000 -1.698 -11.300 -0.218
VG6 C19 C CR16 0.000 -3.267 -11.526 1.259
VG6 H19 H H 0.000 -3.461 -12.563 1.017
VG6 C18 C CR16 0.000 -4.013 -10.885 2.279
VG6 H18 H H 0.000 -4.775 -11.438 2.815
VG6 C17 C CR16 0.000 -3.771 -9.527 2.603
VG6 H17 H H 0.000 -4.347 -9.044 3.383
VG6 N8 N NH1 0.000 -0.720 -8.312 3.688
VG6 H8 H H 0.000 -1.333 -8.883 4.251
VG6 C7 C C 0.000 0.551 -8.715 3.499
VG6 O9 O O 0.000 1.343 -8.053 2.826
VG6 C3 C CR6 0.000 0.888 -10.006 4.109
VG6 C2 C CR16 0.000 -0.061 -11.064 4.172
VG6 H2 H H 0.000 -1.056 -10.915 3.772
VG6 C4 C CR16 0.000 2.188 -10.209 4.629
VG6 H4 H H 0.000 2.915 -9.408 4.580
VG6 C5 C CR6 0.000 2.549 -11.453 5.215
VG6 C6 C CR16 0.000 1.578 -12.496 5.266
VG6 H6 H H 0.000 1.847 -13.448 5.707
VG6 C1 C CR6 0.000 0.282 -12.316 4.756
VG6 N38 N NH1 0.000 -0.594 -13.376 4.845
VG6 H38 H H 0.000 -0.283 -14.196 5.347
VG6 C39 C CH2 0.000 -1.942 -13.411 4.269
VG6 H391 H H 0.000 -2.147 -14.415 3.892
VG6 H392 H H 0.000 -2.000 -12.696 3.446
VG6 C41 C CH3 0.000 -2.972 -13.045 5.339
VG6 H413 H H 0.000 -3.315 -12.054 5.181
VG6 H412 H H 0.000 -3.795 -13.712 5.286
VG6 H411 H H 0.000 -2.529 -13.112 6.300
VG6 N47 N N 0.000 3.825 -11.636 5.711
VG6 C51 C CH2 0.000 5.027 -11.337 4.930
VG6 H511 H H 0.000 5.220 -10.263 4.879
VG6 H512 H H 0.000 4.965 -11.743 3.919
VG6 C50 C CH2 0.000 6.157 -12.022 5.686
VG6 H501 H H 0.000 7.068 -11.420 5.678
VG6 H502 H H 0.000 6.372 -13.011 5.275
VG6 C49 C CH2 0.000 5.651 -12.164 7.120
VG6 H491 H H 0.000 5.982 -11.346 7.763
VG6 H492 H H 0.000 5.934 -13.117 7.571
VG6 C48 C C 0.000 4.133 -12.106 6.959
VG6 O58 O O 0.000 3.346 -12.440 7.836
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
VG6 F76 n/a C73 START
VG6 C73 F76 C67 .
VG6 F74 C73 . .
VG6 F75 C73 . .
VG6 C67 C73 C68 .
VG6 C66 C67 C65 .
VG6 H66 C66 . .
VG6 C65 C66 C64 .
VG6 H65 C65 . .
VG6 C64 C65 H64 .
VG6 H64 C64 . .
VG6 C68 C67 C61 .
VG6 H68 C68 . .
VG6 C61 C68 C59 .
VG6 C59 C61 N16 .
VG6 H591 C59 . .
VG6 H592 C59 . .
VG6 N16 C59 C15 .
VG6 H16 N16 . .
VG6 C15 N16 C12 .
VG6 H151 C15 . .
VG6 H152 C15 . .
VG6 C12 C15 C10 .
VG6 H12 C12 . .
VG6 O13 C12 H13 .
VG6 H13 O13 . .
VG6 C10 C12 N8 .
VG6 H10 C10 . .
VG6 C11 C10 C14 .
VG6 H111 C11 . .
VG6 H112 C11 . .
VG6 C14 C11 C21 .
VG6 C21 C14 C20 .
VG6 H21 C21 . .
VG6 C20 C21 C19 .
VG6 H20 C20 . .
VG6 C19 C20 C18 .
VG6 H19 C19 . .
VG6 C18 C19 C17 .
VG6 H18 C18 . .
VG6 C17 C18 H17 .
VG6 H17 C17 . .
VG6 N8 C10 C7 .
VG6 H8 N8 . .
VG6 C7 N8 C3 .
VG6 O9 C7 . .
VG6 C3 C7 C4 .
VG6 C2 C3 H2 .
VG6 H2 C2 . .
VG6 C4 C3 C5 .
VG6 H4 C4 . .
VG6 C5 C4 N47 .
VG6 C6 C5 C1 .
VG6 H6 C6 . .
VG6 C1 C6 N38 .
VG6 N38 C1 C39 .
VG6 H38 N38 . .
VG6 C39 N38 C41 .
VG6 H391 C39 . .
VG6 H392 C39 . .
VG6 C41 C39 H411 .
VG6 H413 C41 . .
VG6 H412 C41 . .
VG6 H411 C41 . .
VG6 N47 C5 C51 .
VG6 C51 N47 C50 .
VG6 H511 C51 . .
VG6 H512 C51 . .
VG6 C50 C51 C49 .
VG6 H501 C50 . .
VG6 H502 C50 . .
VG6 C49 C50 C48 .
VG6 H491 C49 . .
VG6 H492 C49 . .
VG6 C48 C49 O58 .
VG6 O58 C48 . END
VG6 C1 C2 . ADD
VG6 C14 C17 . ADD
VG6 N47 C48 . ADD
VG6 C61 C64 . 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
VG6 C1 C2 single 1.390 0.020
VG6 C1 C6 double 1.390 0.020
VG6 N38 C1 single 1.350 0.020
VG6 C2 C3 double 1.390 0.020
VG6 C4 C3 single 1.390 0.020
VG6 C3 C7 single 1.500 0.020
VG6 C5 C4 double 1.390 0.020
VG6 C6 C5 single 1.390 0.020
VG6 N47 C5 single 1.400 0.020
VG6 C7 N8 single 1.330 0.020
VG6 O9 C7 double 1.220 0.020
VG6 N8 C10 single 1.450 0.020
VG6 C11 C10 single 1.524 0.020
VG6 C10 C12 single 1.524 0.020
VG6 C14 C11 single 1.511 0.020
VG6 O13 C12 single 1.432 0.020
VG6 C12 C15 single 1.524 0.020
VG6 C14 C17 single 1.390 0.020
VG6 C21 C14 double 1.390 0.020
VG6 C15 N16 single 1.450 0.020
VG6 N16 C59 single 1.450 0.020
VG6 C17 C18 double 1.390 0.020
VG6 C18 C19 single 1.390 0.020
VG6 C19 C20 double 1.390 0.020
VG6 C20 C21 single 1.390 0.020
VG6 C39 N38 single 1.450 0.020
VG6 C41 C39 single 1.513 0.020
VG6 N47 C48 single 1.330 0.020
VG6 C51 N47 single 1.455 0.020
VG6 C48 C49 single 1.510 0.020
VG6 O58 C48 double 1.220 0.020
VG6 C49 C50 single 1.524 0.020
VG6 C50 C51 single 1.524 0.020
VG6 C59 C61 single 1.511 0.020
VG6 C61 C64 single 1.390 0.020
VG6 C61 C68 double 1.390 0.020
VG6 C64 C65 double 1.390 0.020
VG6 C65 C66 single 1.390 0.020
VG6 C66 C67 double 1.390 0.020
VG6 C68 C67 single 1.390 0.020
VG6 C67 C73 single 1.500 0.020
VG6 F74 C73 single 1.320 0.020
VG6 F75 C73 single 1.320 0.020
VG6 C73 F76 single 1.320 0.020
VG6 H2 C2 single 1.083 0.020
VG6 H6 C6 single 1.083 0.020
VG6 H38 N38 single 1.010 0.020
VG6 H4 C4 single 1.083 0.020
VG6 H8 N8 single 1.010 0.020
VG6 H10 C10 single 1.099 0.020
VG6 H111 C11 single 1.092 0.020
VG6 H112 C11 single 1.092 0.020
VG6 H12 C12 single 1.099 0.020
VG6 H13 O13 single 0.967 0.020
VG6 H151 C15 single 1.092 0.020
VG6 H152 C15 single 1.092 0.020
VG6 H17 C17 single 1.083 0.020
VG6 H21 C21 single 1.083 0.020
VG6 H16 N16 single 1.010 0.020
VG6 H591 C59 single 1.092 0.020
VG6 H592 C59 single 1.092 0.020
VG6 H18 C18 single 1.083 0.020
VG6 H19 C19 single 1.083 0.020
VG6 H20 C20 single 1.083 0.020
VG6 H391 C39 single 1.092 0.020
VG6 H392 C39 single 1.092 0.020
VG6 H411 C41 single 1.059 0.020
VG6 H412 C41 single 1.059 0.020
VG6 H413 C41 single 1.059 0.020
VG6 H511 C51 single 1.092 0.020
VG6 H512 C51 single 1.092 0.020
VG6 H491 C49 single 1.092 0.020
VG6 H492 C49 single 1.092 0.020
VG6 H501 C50 single 1.092 0.020
VG6 H502 C50 single 1.092 0.020
VG6 H64 C64 single 1.083 0.020
VG6 H68 C68 single 1.083 0.020
VG6 H65 C65 single 1.083 0.020
VG6 H66 C66 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
VG6 F76 C73 F74 109.470 3.000
VG6 F76 C73 F75 109.470 3.000
VG6 F76 C73 C67 109.470 3.000
VG6 F74 C73 F75 109.470 3.000
VG6 F74 C73 C67 109.470 3.000
VG6 F75 C73 C67 109.470 3.000
VG6 C73 C67 C66 120.000 3.000
VG6 C73 C67 C68 120.000 3.000
VG6 C66 C67 C68 120.000 3.000
VG6 C67 C66 H66 120.000 3.000
VG6 C67 C66 C65 120.000 3.000
VG6 H66 C66 C65 120.000 3.000
VG6 C66 C65 H65 120.000 3.000
VG6 C66 C65 C64 120.000 3.000
VG6 H65 C65 C64 120.000 3.000
VG6 C65 C64 H64 120.000 3.000
VG6 C65 C64 C61 120.000 3.000
VG6 H64 C64 C61 120.000 3.000
VG6 C67 C68 H68 120.000 3.000
VG6 C67 C68 C61 120.000 3.000
VG6 H68 C68 C61 120.000 3.000
VG6 C68 C61 C59 120.000 3.000
VG6 C68 C61 C64 120.000 3.000
VG6 C59 C61 C64 120.000 3.000
VG6 C61 C59 H591 109.470 3.000
VG6 C61 C59 H592 109.470 3.000
VG6 C61 C59 N16 109.500 3.000
VG6 H591 C59 H592 107.900 3.000
VG6 H591 C59 N16 109.470 3.000
VG6 H592 C59 N16 109.470 3.000
VG6 C59 N16 H16 118.500 3.000
VG6 C59 N16 C15 120.000 3.000
VG6 H16 N16 C15 118.500 3.000
VG6 N16 C15 H151 109.470 3.000
VG6 N16 C15 H152 109.470 3.000
VG6 N16 C15 C12 110.000 3.000
VG6 H151 C15 H152 107.900 3.000
VG6 H151 C15 C12 109.470 3.000
VG6 H152 C15 C12 109.470 3.000
VG6 C15 C12 H12 108.340 3.000
VG6 C15 C12 O13 109.470 3.000
VG6 C15 C12 C10 111.000 3.000
VG6 H12 C12 O13 109.470 3.000
VG6 H12 C12 C10 108.340 3.000
VG6 O13 C12 C10 109.470 3.000
VG6 C12 O13 H13 109.470 3.000
VG6 C12 C10 H10 108.340 3.000
VG6 C12 C10 C11 111.000 3.000
VG6 C12 C10 N8 110.000 3.000
VG6 H10 C10 C11 108.340 3.000
VG6 H10 C10 N8 108.550 3.000
VG6 C11 C10 N8 110.000 3.000
VG6 C10 C11 H111 109.470 3.000
VG6 C10 C11 H112 109.470 3.000
VG6 C10 C11 C14 109.470 3.000
VG6 H111 C11 H112 107.900 3.000
VG6 H111 C11 C14 109.470 3.000
VG6 H112 C11 C14 109.470 3.000
VG6 C11 C14 C21 120.000 3.000
VG6 C11 C14 C17 120.000 3.000
VG6 C21 C14 C17 120.000 3.000
VG6 C14 C21 H21 120.000 3.000
VG6 C14 C21 C20 120.000 3.000
VG6 H21 C21 C20 120.000 3.000
VG6 C21 C20 H20 120.000 3.000
VG6 C21 C20 C19 120.000 3.000
VG6 H20 C20 C19 120.000 3.000
VG6 C20 C19 H19 120.000 3.000
VG6 C20 C19 C18 120.000 3.000
VG6 H19 C19 C18 120.000 3.000
VG6 C19 C18 H18 120.000 3.000
VG6 C19 C18 C17 120.000 3.000
VG6 H18 C18 C17 120.000 3.000
VG6 C18 C17 H17 120.000 3.000
VG6 C18 C17 C14 120.000 3.000
VG6 H17 C17 C14 120.000 3.000
VG6 C10 N8 H8 118.500 3.000
VG6 C10 N8 C7 121.500 3.000
VG6 H8 N8 C7 120.000 3.000
VG6 N8 C7 O9 123.000 3.000
VG6 N8 C7 C3 120.000 3.000
VG6 O9 C7 C3 120.500 3.000
VG6 C7 C3 C2 120.000 3.000
VG6 C7 C3 C4 120.000 3.000
VG6 C2 C3 C4 120.000 3.000
VG6 C3 C2 H2 120.000 3.000
VG6 C3 C2 C1 120.000 3.000
VG6 H2 C2 C1 120.000 3.000
VG6 C3 C4 H4 120.000 3.000
VG6 C3 C4 C5 120.000 3.000
VG6 H4 C4 C5 120.000 3.000
VG6 C4 C5 C6 120.000 3.000
VG6 C4 C5 N47 120.000 3.000
VG6 C6 C5 N47 120.000 3.000
VG6 C5 C6 H6 120.000 3.000
VG6 C5 C6 C1 120.000 3.000
VG6 H6 C6 C1 120.000 3.000
VG6 C6 C1 N38 120.000 3.000
VG6 C6 C1 C2 120.000 3.000
VG6 N38 C1 C2 120.000 3.000
VG6 C1 N38 H38 120.000 3.000
VG6 C1 N38 C39 120.000 3.000
VG6 H38 N38 C39 118.500 3.000
VG6 N38 C39 H391 109.470 3.000
VG6 N38 C39 H392 109.470 3.000
VG6 N38 C39 C41 112.000 3.000
VG6 H391 C39 H392 107.900 3.000
VG6 H391 C39 C41 109.470 3.000
VG6 H392 C39 C41 109.470 3.000
VG6 C39 C41 H413 109.470 3.000
VG6 C39 C41 H412 109.470 3.000
VG6 C39 C41 H411 109.470 3.000
VG6 H413 C41 H412 109.470 3.000
VG6 H413 C41 H411 109.470 3.000
VG6 H412 C41 H411 109.470 3.000
VG6 C5 N47 C51 120.000 3.000
VG6 C5 N47 C48 120.000 3.000
VG6 C51 N47 C48 127.000 3.000
VG6 N47 C51 H511 109.470 3.000
VG6 N47 C51 H512 109.470 3.000
VG6 N47 C51 C50 105.000 3.000
VG6 H511 C51 H512 107.900 3.000
VG6 H511 C51 C50 109.470 3.000
VG6 H512 C51 C50 109.470 3.000
VG6 C51 C50 H501 109.470 3.000
VG6 C51 C50 H502 109.470 3.000
VG6 C51 C50 C49 111.000 3.000
VG6 H501 C50 H502 107.900 3.000
VG6 H501 C50 C49 109.470 3.000
VG6 H502 C50 C49 109.470 3.000
VG6 C50 C49 H491 109.470 3.000
VG6 C50 C49 H492 109.470 3.000
VG6 C50 C49 C48 109.470 3.000
VG6 H491 C49 H492 107.900 3.000
VG6 H491 C49 C48 109.470 3.000
VG6 H492 C49 C48 109.470 3.000
VG6 C49 C48 O58 120.500 3.000
VG6 C49 C48 N47 116.500 3.000
VG6 O58 C48 N47 123.000 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
VG6 var_1 F76 C73 C67 C68 168.868 20.000 1
VG6 CONST_1 C73 C67 C66 C65 180.000 0.000 0
VG6 CONST_2 C67 C66 C65 C64 0.000 0.000 0
VG6 CONST_3 C66 C65 C64 C61 0.000 0.000 0
VG6 CONST_4 C73 C67 C68 C61 180.000 0.000 0
VG6 CONST_5 C67 C68 C61 C59 180.000 0.000 0
VG6 CONST_6 C68 C61 C64 C65 0.000 0.000 0
VG6 var_2 C68 C61 C59 N16 60.996 20.000 2
VG6 var_3 C61 C59 N16 C15 54.084 20.000 3
VG6 var_4 C59 N16 C15 C12 -156.849 20.000 3
VG6 var_5 N16 C15 C12 C10 177.361 20.000 3
VG6 var_6 C15 C12 O13 H13 -22.754 20.000 1
VG6 var_7 C15 C12 C10 N8 77.193 20.000 3
VG6 var_8 C12 C10 C11 C14 -139.546 20.000 3
VG6 var_9 C10 C11 C14 C21 -83.147 20.000 2
VG6 CONST_7 C11 C14 C17 C18 180.000 0.000 0
VG6 CONST_8 C11 C14 C21 C20 180.000 0.000 0
VG6 CONST_9 C14 C21 C20 C19 0.000 0.000 0
VG6 CONST_10 C21 C20 C19 C18 0.000 0.000 0
VG6 CONST_11 C20 C19 C18 C17 0.000 0.000 0
VG6 CONST_12 C19 C18 C17 C14 0.000 0.000 0
VG6 var_10 C12 C10 N8 C7 -104.716 20.000 3
VG6 CONST_13 C10 N8 C7 C3 180.000 0.000 0
VG6 var_11 N8 C7 C3 C4 -145.555 20.000 1
VG6 CONST_14 C7 C3 C2 C1 180.000 0.000 0
VG6 CONST_15 C7 C3 C4 C5 180.000 0.000 0
VG6 CONST_16 C3 C4 C5 N47 180.000 0.000 0
VG6 CONST_17 C4 C5 C6 C1 0.000 0.000 0
VG6 CONST_18 C5 C6 C1 N38 180.000 0.000 0
VG6 CONST_19 C6 C1 C2 C3 0.000 0.000 0
VG6 var_12 C6 C1 N38 C39 -174.544 20.000 1
VG6 var_13 C1 N38 C39 C41 -96.995 20.000 3
VG6 var_14 N38 C39 C41 H411 -15.636 20.000 3
VG6 var_15 C4 C5 N47 C51 -51.007 20.000 1
VG6 CONST_20 C5 N47 C48 C49 180.000 0.000 0
VG6 var_16 C5 N47 C51 C50 180.000 20.000 1
VG6 var_17 N47 C51 C50 C49 -30.000 20.000 3
VG6 var_18 C51 C50 C49 C48 30.000 20.000 3
VG6 var_19 C50 C49 C48 O58 180.000 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
VG6 chir_01 C10 N8 C11 C12 negativ
VG6 chir_02 C12 C10 O13 C15 positiv
VG6 chir_03 C73 C67 F74 F75 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
VG6 plan-1 C1 0.020
VG6 plan-1 C2 0.020
VG6 plan-1 C6 0.020
VG6 plan-1 N38 0.020
VG6 plan-1 C3 0.020
VG6 plan-1 C4 0.020
VG6 plan-1 C5 0.020
VG6 plan-1 H2 0.020
VG6 plan-1 C7 0.020
VG6 plan-1 H4 0.020
VG6 plan-1 N47 0.020
VG6 plan-1 H6 0.020
VG6 plan-1 H38 0.020
VG6 plan-2 C7 0.020
VG6 plan-2 C3 0.020
VG6 plan-2 N8 0.020
VG6 plan-2 O9 0.020
VG6 plan-2 H8 0.020
VG6 plan-3 N8 0.020
VG6 plan-3 C7 0.020
VG6 plan-3 C10 0.020
VG6 plan-3 H8 0.020
VG6 plan-4 C14 0.020
VG6 plan-4 C11 0.020
VG6 plan-4 C17 0.020
VG6 plan-4 C21 0.020
VG6 plan-4 C18 0.020
VG6 plan-4 C19 0.020
VG6 plan-4 C20 0.020
VG6 plan-4 H17 0.020
VG6 plan-4 H18 0.020
VG6 plan-4 H19 0.020
VG6 plan-4 H20 0.020
VG6 plan-4 H21 0.020
VG6 plan-5 N16 0.020
VG6 plan-5 C15 0.020
VG6 plan-5 C59 0.020
VG6 plan-5 H16 0.020
VG6 plan-6 N38 0.020
VG6 plan-6 C1 0.020
VG6 plan-6 C39 0.020
VG6 plan-6 H38 0.020
VG6 plan-7 N47 0.020
VG6 plan-7 C5 0.020
VG6 plan-7 C48 0.020
VG6 plan-7 C51 0.020
VG6 plan-8 C48 0.020
VG6 plan-8 N47 0.020
VG6 plan-8 C49 0.020
VG6 plan-8 O58 0.020
VG6 plan-9 C61 0.020
VG6 plan-9 C59 0.020
VG6 plan-9 C64 0.020
VG6 plan-9 C68 0.020
VG6 plan-9 C65 0.020
VG6 plan-9 C66 0.020
VG6 plan-9 C67 0.020
VG6 plan-9 H64 0.020
VG6 plan-9 H65 0.020
VG6 plan-9 H66 0.020
VG6 plan-9 C73 0.020
VG6 plan-9 H68 0.020
# ------------------------------------------------------
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