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
VG7 VG7 'N-[(1S,2R)-1-benzyl-3-(cyclohexylami' non-polymer 76 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VG7
#
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
VG7 O58 O O 0.000 0.000 0.000 0.000
VG7 C48 C C 0.000 0.498 0.559 -0.970
VG7 C49 C CH2 0.000 1.985 0.884 -1.067
VG7 H491 H H 0.000 2.615 0.022 -0.839
VG7 H492 H H 0.000 2.270 1.722 -0.427
VG7 C50 C CH2 0.000 2.168 1.278 -2.538
VG7 H501 H H 0.000 2.587 0.452 -3.118
VG7 H502 H H 0.000 2.815 2.153 -2.634
VG7 C51 C CH2 0.000 0.783 1.612 -3.059
VG7 H511 H H 0.000 0.615 1.200 -4.056
VG7 H512 H H 0.000 0.605 2.689 -3.077
VG7 N47 N N 0.000 -0.140 0.976 -2.102
VG7 C5 C CR6 0.000 -1.498 0.833 -2.359
VG7 C6 C CR16 0.000 -2.168 -0.448 -2.163
VG7 H6 H H 0.000 -1.594 -1.295 -1.807
VG7 C1 C CR6 0.000 -3.557 -0.611 -2.429
VG7 N38 N NH1 0.000 -4.122 -1.865 -2.221
VG7 H38 H H 0.000 -3.548 -2.552 -1.753
VG7 C39 C CH2 0.000 -5.473 -2.288 -2.618
VG7 H391 H H 0.000 -5.430 -3.320 -2.973
VG7 H392 H H 0.000 -5.823 -1.641 -3.425
VG7 C41 C CH3 0.000 -6.438 -2.194 -1.429
VG7 H413 H H 0.000 -7.034 -1.321 -1.521
VG7 H412 H H 0.000 -7.068 -3.046 -1.412
VG7 H411 H H 0.000 -5.887 -2.147 -0.524
VG7 C4 C CR16 0.000 -2.268 1.960 -2.836
VG7 H4 H H 0.000 -1.787 2.919 -2.987
VG7 C3 C CR6 0.000 -3.664 1.810 -3.108
VG7 C2 C CR16 0.000 -4.296 0.528 -2.904
VG7 H2 H H 0.000 -5.353 0.422 -3.115
VG7 C7 C C 0.000 -4.460 2.915 -3.601
VG7 O9 O O 0.000 -4.079 3.679 -4.497
VG7 N8 N NH1 0.000 -5.691 3.026 -3.028
VG7 H8 H H 0.000 -5.932 2.379 -2.291
VG7 C10 C CH1 0.000 -6.697 4.039 -3.424
VG7 H10 H H 0.000 -6.415 4.439 -4.408
VG7 C11 C CH2 0.000 -8.063 3.278 -3.573
VG7 H111 H H 0.000 -8.744 3.922 -4.132
VG7 H112 H H 0.000 -8.462 3.110 -2.571
VG7 C14 C CR6 0.000 -7.915 1.938 -4.298
VG7 C21 C CR16 0.000 -7.270 1.840 -5.590
VG7 H21 H H 0.000 -6.885 2.733 -6.066
VG7 C20 C CR16 0.000 -7.135 0.568 -6.250
VG7 H20 H H 0.000 -6.650 0.512 -7.216
VG7 C19 C CR16 0.000 -7.640 -0.627 -5.633
VG7 H19 H H 0.000 -7.535 -1.583 -6.132
VG7 C18 C CR16 0.000 -8.284 -0.547 -4.352
VG7 H18 H H 0.000 -8.669 -1.444 -3.884
VG7 C17 C CR16 0.000 -8.420 0.727 -3.688
VG7 H17 H H 0.000 -8.905 0.777 -2.721
VG7 C12 C CH1 0.000 -6.766 5.220 -2.420
VG7 H12 H H 0.000 -6.990 4.844 -1.412
VG7 O13 O OH1 0.000 -7.760 6.140 -2.826
VG7 H13 H H 0.000 -7.515 7.025 -2.528
VG7 C15 C CH2 0.000 -5.476 6.010 -2.403
VG7 H151 H H 0.000 -5.299 6.374 -3.417
VG7 H152 H H 0.000 -4.674 5.325 -2.119
VG7 N16 N NH1 0.000 -5.505 7.146 -1.470
VG7 H16 H H 0.000 -6.151 7.231 -0.698
VG7 C59 C CH1 0.000 -4.465 8.156 -1.804
VG7 H59 H H 0.000 -4.465 8.311 -2.892
VG7 C65 C CH2 0.000 -4.751 9.519 -1.108
VG7 H651 H H 0.000 -4.787 9.363 -0.028
VG7 H652 H H 0.000 -5.716 9.895 -1.453
VG7 C64 C CH2 0.000 -3.621 10.568 -1.453
VG7 H641 H H 0.000 -3.182 10.893 -0.507
VG7 H642 H H 0.000 -4.105 11.417 -1.940
VG7 C63 C CH2 0.000 -2.482 9.996 -2.396
VG7 H631 H H 0.000 -1.681 10.728 -2.513
VG7 H632 H H 0.000 -2.891 9.744 -3.377
VG7 C62 C CH2 0.000 -1.908 8.686 -1.708
VG7 H621 H H 0.000 -1.403 8.982 -0.786
VG7 H622 H H 0.000 -1.184 8.236 -2.390
VG7 C61 C CH2 0.000 -3.051 7.630 -1.373
VG7 H612 H H 0.000 -3.042 7.443 -0.297
VG7 H611 H H 0.000 -2.829 6.702 -1.905
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
VG7 O58 n/a C48 START
VG7 C48 O58 C49 .
VG7 C49 C48 C50 .
VG7 H491 C49 . .
VG7 H492 C49 . .
VG7 C50 C49 C51 .
VG7 H501 C50 . .
VG7 H502 C50 . .
VG7 C51 C50 N47 .
VG7 H511 C51 . .
VG7 H512 C51 . .
VG7 N47 C51 C5 .
VG7 C5 N47 C4 .
VG7 C6 C5 C1 .
VG7 H6 C6 . .
VG7 C1 C6 N38 .
VG7 N38 C1 C39 .
VG7 H38 N38 . .
VG7 C39 N38 C41 .
VG7 H391 C39 . .
VG7 H392 C39 . .
VG7 C41 C39 H411 .
VG7 H413 C41 . .
VG7 H412 C41 . .
VG7 H411 C41 . .
VG7 C4 C5 C3 .
VG7 H4 C4 . .
VG7 C3 C4 C7 .
VG7 C2 C3 H2 .
VG7 H2 C2 . .
VG7 C7 C3 N8 .
VG7 O9 C7 . .
VG7 N8 C7 C10 .
VG7 H8 N8 . .
VG7 C10 N8 C12 .
VG7 H10 C10 . .
VG7 C11 C10 C14 .
VG7 H111 C11 . .
VG7 H112 C11 . .
VG7 C14 C11 C21 .
VG7 C21 C14 C20 .
VG7 H21 C21 . .
VG7 C20 C21 C19 .
VG7 H20 C20 . .
VG7 C19 C20 C18 .
VG7 H19 C19 . .
VG7 C18 C19 C17 .
VG7 H18 C18 . .
VG7 C17 C18 H17 .
VG7 H17 C17 . .
VG7 C12 C10 C15 .
VG7 H12 C12 . .
VG7 O13 C12 H13 .
VG7 H13 O13 . .
VG7 C15 C12 N16 .
VG7 H151 C15 . .
VG7 H152 C15 . .
VG7 N16 C15 C59 .
VG7 H16 N16 . .
VG7 C59 N16 C65 .
VG7 H59 C59 . .
VG7 C65 C59 C64 .
VG7 H651 C65 . .
VG7 H652 C65 . .
VG7 C64 C65 C63 .
VG7 H641 C64 . .
VG7 H642 C64 . .
VG7 C63 C64 C62 .
VG7 H631 C63 . .
VG7 H632 C63 . .
VG7 C62 C63 C61 .
VG7 H621 C62 . .
VG7 H622 C62 . .
VG7 C61 C62 H611 .
VG7 H612 C61 . .
VG7 H611 C61 . END
VG7 C1 C2 . ADD
VG7 C14 C17 . ADD
VG7 N47 C48 . ADD
VG7 C59 C61 . 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
VG7 C1 C2 single 1.390 0.020
VG7 C1 C6 double 1.390 0.020
VG7 N38 C1 single 1.350 0.020
VG7 C2 C3 double 1.390 0.020
VG7 C3 C4 single 1.390 0.020
VG7 C7 C3 single 1.500 0.020
VG7 C4 C5 double 1.390 0.020
VG7 C6 C5 single 1.390 0.020
VG7 C5 N47 single 1.400 0.020
VG7 N8 C7 single 1.330 0.020
VG7 O9 C7 double 1.220 0.020
VG7 C10 N8 single 1.450 0.020
VG7 C11 C10 single 1.524 0.020
VG7 C12 C10 single 1.524 0.020
VG7 C14 C11 single 1.511 0.020
VG7 O13 C12 single 1.432 0.020
VG7 C15 C12 single 1.524 0.020
VG7 C14 C17 single 1.390 0.020
VG7 C21 C14 double 1.390 0.020
VG7 N16 C15 single 1.450 0.020
VG7 C17 C18 double 1.390 0.020
VG7 C18 C19 single 1.390 0.020
VG7 C19 C20 double 1.390 0.020
VG7 C20 C21 single 1.390 0.020
VG7 C39 N38 single 1.450 0.020
VG7 C41 C39 single 1.513 0.020
VG7 N47 C48 single 1.330 0.020
VG7 N47 C51 single 1.455 0.020
VG7 C49 C48 single 1.510 0.020
VG7 C48 O58 double 1.220 0.020
VG7 C50 C49 single 1.524 0.020
VG7 C51 C50 single 1.524 0.020
VG7 C59 N16 single 1.450 0.020
VG7 C59 C61 single 1.524 0.020
VG7 C65 C59 single 1.524 0.020
VG7 C61 C62 single 1.524 0.020
VG7 C62 C63 single 1.524 0.020
VG7 C63 C64 single 1.524 0.020
VG7 C64 C65 single 1.524 0.020
VG7 H2 C2 single 1.083 0.020
VG7 H6 C6 single 1.083 0.020
VG7 H38 N38 single 1.010 0.020
VG7 H4 C4 single 1.083 0.020
VG7 H8 N8 single 1.010 0.020
VG7 H10 C10 single 1.099 0.020
VG7 H111 C11 single 1.092 0.020
VG7 H112 C11 single 1.092 0.020
VG7 H12 C12 single 1.099 0.020
VG7 H13 O13 single 0.967 0.020
VG7 H151 C15 single 1.092 0.020
VG7 H152 C15 single 1.092 0.020
VG7 H17 C17 single 1.083 0.020
VG7 H21 C21 single 1.083 0.020
VG7 H16 N16 single 1.010 0.020
VG7 H18 C18 single 1.083 0.020
VG7 H19 C19 single 1.083 0.020
VG7 H20 C20 single 1.083 0.020
VG7 H391 C39 single 1.092 0.020
VG7 H392 C39 single 1.092 0.020
VG7 H411 C41 single 1.059 0.020
VG7 H412 C41 single 1.059 0.020
VG7 H413 C41 single 1.059 0.020
VG7 H511 C51 single 1.092 0.020
VG7 H512 C51 single 1.092 0.020
VG7 H491 C49 single 1.092 0.020
VG7 H492 C49 single 1.092 0.020
VG7 H501 C50 single 1.092 0.020
VG7 H502 C50 single 1.092 0.020
VG7 H59 C59 single 1.099 0.020
VG7 H611 C61 single 1.092 0.020
VG7 H612 C61 single 1.092 0.020
VG7 H651 C65 single 1.092 0.020
VG7 H652 C65 single 1.092 0.020
VG7 H621 C62 single 1.092 0.020
VG7 H622 C62 single 1.092 0.020
VG7 H631 C63 single 1.092 0.020
VG7 H632 C63 single 1.092 0.020
VG7 H641 C64 single 1.092 0.020
VG7 H642 C64 single 1.092 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
VG7 O58 C48 C49 120.500 3.000
VG7 O58 C48 N47 123.000 3.000
VG7 C49 C48 N47 116.500 3.000
VG7 C48 C49 H491 109.470 3.000
VG7 C48 C49 H492 109.470 3.000
VG7 C48 C49 C50 109.470 3.000
VG7 H491 C49 H492 107.900 3.000
VG7 H491 C49 C50 109.470 3.000
VG7 H492 C49 C50 109.470 3.000
VG7 C49 C50 H501 109.470 3.000
VG7 C49 C50 H502 109.470 3.000
VG7 C49 C50 C51 111.000 3.000
VG7 H501 C50 H502 107.900 3.000
VG7 H501 C50 C51 109.470 3.000
VG7 H502 C50 C51 109.470 3.000
VG7 C50 C51 H511 109.470 3.000
VG7 C50 C51 H512 109.470 3.000
VG7 C50 C51 N47 105.000 3.000
VG7 H511 C51 H512 107.900 3.000
VG7 H511 C51 N47 109.470 3.000
VG7 H512 C51 N47 109.470 3.000
VG7 C51 N47 C5 120.000 3.000
VG7 C51 N47 C48 127.000 3.000
VG7 C5 N47 C48 120.000 3.000
VG7 N47 C5 C6 120.000 3.000
VG7 N47 C5 C4 120.000 3.000
VG7 C6 C5 C4 120.000 3.000
VG7 C5 C6 H6 120.000 3.000
VG7 C5 C6 C1 120.000 3.000
VG7 H6 C6 C1 120.000 3.000
VG7 C6 C1 N38 120.000 3.000
VG7 C6 C1 C2 120.000 3.000
VG7 N38 C1 C2 120.000 3.000
VG7 C1 N38 H38 120.000 3.000
VG7 C1 N38 C39 120.000 3.000
VG7 H38 N38 C39 118.500 3.000
VG7 N38 C39 H391 109.470 3.000
VG7 N38 C39 H392 109.470 3.000
VG7 N38 C39 C41 112.000 3.000
VG7 H391 C39 H392 107.900 3.000
VG7 H391 C39 C41 109.470 3.000
VG7 H392 C39 C41 109.470 3.000
VG7 C39 C41 H413 109.470 3.000
VG7 C39 C41 H412 109.470 3.000
VG7 C39 C41 H411 109.470 3.000
VG7 H413 C41 H412 109.470 3.000
VG7 H413 C41 H411 109.470 3.000
VG7 H412 C41 H411 109.470 3.000
VG7 C5 C4 H4 120.000 3.000
VG7 C5 C4 C3 120.000 3.000
VG7 H4 C4 C3 120.000 3.000
VG7 C4 C3 C2 120.000 3.000
VG7 C4 C3 C7 120.000 3.000
VG7 C2 C3 C7 120.000 3.000
VG7 C3 C2 H2 120.000 3.000
VG7 C3 C2 C1 120.000 3.000
VG7 H2 C2 C1 120.000 3.000
VG7 C3 C7 O9 120.500 3.000
VG7 C3 C7 N8 120.000 3.000
VG7 O9 C7 N8 123.000 3.000
VG7 C7 N8 H8 120.000 3.000
VG7 C7 N8 C10 121.500 3.000
VG7 H8 N8 C10 118.500 3.000
VG7 N8 C10 H10 108.550 3.000
VG7 N8 C10 C11 110.000 3.000
VG7 N8 C10 C12 110.000 3.000
VG7 H10 C10 C11 108.340 3.000
VG7 H10 C10 C12 108.340 3.000
VG7 C11 C10 C12 111.000 3.000
VG7 C10 C11 H111 109.470 3.000
VG7 C10 C11 H112 109.470 3.000
VG7 C10 C11 C14 109.470 3.000
VG7 H111 C11 H112 107.900 3.000
VG7 H111 C11 C14 109.470 3.000
VG7 H112 C11 C14 109.470 3.000
VG7 C11 C14 C21 120.000 3.000
VG7 C11 C14 C17 120.000 3.000
VG7 C21 C14 C17 120.000 3.000
VG7 C14 C21 H21 120.000 3.000
VG7 C14 C21 C20 120.000 3.000
VG7 H21 C21 C20 120.000 3.000
VG7 C21 C20 H20 120.000 3.000
VG7 C21 C20 C19 120.000 3.000
VG7 H20 C20 C19 120.000 3.000
VG7 C20 C19 H19 120.000 3.000
VG7 C20 C19 C18 120.000 3.000
VG7 H19 C19 C18 120.000 3.000
VG7 C19 C18 H18 120.000 3.000
VG7 C19 C18 C17 120.000 3.000
VG7 H18 C18 C17 120.000 3.000
VG7 C18 C17 H17 120.000 3.000
VG7 C18 C17 C14 120.000 3.000
VG7 H17 C17 C14 120.000 3.000
VG7 C10 C12 H12 108.340 3.000
VG7 C10 C12 O13 109.470 3.000
VG7 C10 C12 C15 111.000 3.000
VG7 H12 C12 O13 109.470 3.000
VG7 H12 C12 C15 108.340 3.000
VG7 O13 C12 C15 109.470 3.000
VG7 C12 O13 H13 109.470 3.000
VG7 C12 C15 H151 109.470 3.000
VG7 C12 C15 H152 109.470 3.000
VG7 C12 C15 N16 110.000 3.000
VG7 H151 C15 H152 107.900 3.000
VG7 H151 C15 N16 109.470 3.000
VG7 H152 C15 N16 109.470 3.000
VG7 C15 N16 H16 118.500 3.000
VG7 C15 N16 C59 120.000 3.000
VG7 H16 N16 C59 118.500 3.000
VG7 N16 C59 H59 108.550 3.000
VG7 N16 C59 C65 110.000 3.000
VG7 N16 C59 C61 110.000 3.000
VG7 H59 C59 C65 108.340 3.000
VG7 H59 C59 C61 108.340 3.000
VG7 C65 C59 C61 109.470 3.000
VG7 C59 C65 H651 109.470 3.000
VG7 C59 C65 H652 109.470 3.000
VG7 C59 C65 C64 111.000 3.000
VG7 H651 C65 H652 107.900 3.000
VG7 H651 C65 C64 109.470 3.000
VG7 H652 C65 C64 109.470 3.000
VG7 C65 C64 H641 109.470 3.000
VG7 C65 C64 H642 109.470 3.000
VG7 C65 C64 C63 111.000 3.000
VG7 H641 C64 H642 107.900 3.000
VG7 H641 C64 C63 109.470 3.000
VG7 H642 C64 C63 109.470 3.000
VG7 C64 C63 H631 109.470 3.000
VG7 C64 C63 H632 109.470 3.000
VG7 C64 C63 C62 111.000 3.000
VG7 H631 C63 H632 107.900 3.000
VG7 H631 C63 C62 109.470 3.000
VG7 H632 C63 C62 109.470 3.000
VG7 C63 C62 H621 109.470 3.000
VG7 C63 C62 H622 109.470 3.000
VG7 C63 C62 C61 111.000 3.000
VG7 H621 C62 H622 107.900 3.000
VG7 H621 C62 C61 109.470 3.000
VG7 H622 C62 C61 109.470 3.000
VG7 C62 C61 H612 109.470 3.000
VG7 C62 C61 H611 109.470 3.000
VG7 C62 C61 C59 111.000 3.000
VG7 H612 C61 H611 107.900 3.000
VG7 H612 C61 C59 109.470 3.000
VG7 H611 C61 C59 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
VG7 var_1 O58 C48 C49 C50 180.000 20.000 3
VG7 var_2 C48 C49 C50 C51 30.000 20.000 3
VG7 var_3 C49 C50 C51 N47 -30.000 20.000 3
VG7 var_4 C50 C51 N47 C5 180.000 20.000 1
VG7 CONST_1 C51 N47 C48 O58 180.000 0.000 0
VG7 var_5 C51 N47 C5 C4 -48.273 20.000 1
VG7 CONST_2 N47 C5 C6 C1 180.000 0.000 0
VG7 CONST_3 C5 C6 C1 N38 180.000 0.000 0
VG7 CONST_4 C6 C1 C2 C3 0.000 0.000 0
VG7 var_6 C6 C1 N38 C39 -170.445 20.000 1
VG7 var_7 C1 N38 C39 C41 -98.205 20.000 3
VG7 var_8 N38 C39 C41 H411 -17.932 20.000 3
VG7 CONST_5 N47 C5 C4 C3 180.000 0.000 0
VG7 CONST_6 C5 C4 C3 C7 180.000 0.000 0
VG7 CONST_7 C4 C3 C2 C1 0.000 0.000 0
VG7 var_9 C4 C3 C7 N8 -138.019 20.000 1
VG7 CONST_8 C3 C7 N8 C10 180.000 0.000 0
VG7 var_10 C7 N8 C10 C12 -102.270 20.000 3
VG7 var_11 N8 C10 C11 C14 -42.937 20.000 3
VG7 var_12 C10 C11 C14 C21 -53.055 20.000 2
VG7 CONST_9 C11 C14 C17 C18 180.000 0.000 0
VG7 CONST_10 C11 C14 C21 C20 180.000 0.000 0
VG7 CONST_11 C14 C21 C20 C19 0.000 0.000 0
VG7 CONST_12 C21 C20 C19 C18 0.000 0.000 0
VG7 CONST_13 C20 C19 C18 C17 0.000 0.000 0
VG7 CONST_14 C19 C18 C17 C14 0.000 0.000 0
VG7 var_13 N8 C10 C12 C15 65.028 20.000 3
VG7 var_14 C10 C12 O13 H13 -150.682 20.000 1
VG7 var_15 C10 C12 C15 N16 179.535 20.000 3
VG7 var_16 C12 C15 N16 C59 -160.009 20.000 3
VG7 var_17 C15 N16 C59 C65 163.357 20.000 3
VG7 var_18 N16 C59 C61 C62 180.000 20.000 3
VG7 var_19 N16 C59 C65 C64 180.000 20.000 3
VG7 var_20 C59 C65 C64 C63 0.000 20.000 3
VG7 var_21 C65 C64 C63 C62 -60.000 20.000 3
VG7 var_22 C64 C63 C62 C61 60.000 20.000 3
VG7 var_23 C63 C62 C61 C59 0.000 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
VG7 chir_01 C10 N8 C11 C12 negativ
VG7 chir_02 C12 C10 O13 C15 positiv
VG7 chir_03 C59 N16 C61 C65 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
VG7 plan-1 C1 0.020
VG7 plan-1 C2 0.020
VG7 plan-1 C6 0.020
VG7 plan-1 N38 0.020
VG7 plan-1 C3 0.020
VG7 plan-1 C4 0.020
VG7 plan-1 C5 0.020
VG7 plan-1 H2 0.020
VG7 plan-1 C7 0.020
VG7 plan-1 H4 0.020
VG7 plan-1 N47 0.020
VG7 plan-1 H6 0.020
VG7 plan-1 H38 0.020
VG7 plan-2 C7 0.020
VG7 plan-2 C3 0.020
VG7 plan-2 N8 0.020
VG7 plan-2 O9 0.020
VG7 plan-2 H8 0.020
VG7 plan-3 N8 0.020
VG7 plan-3 C7 0.020
VG7 plan-3 C10 0.020
VG7 plan-3 H8 0.020
VG7 plan-4 C14 0.020
VG7 plan-4 C11 0.020
VG7 plan-4 C17 0.020
VG7 plan-4 C21 0.020
VG7 plan-4 C18 0.020
VG7 plan-4 C19 0.020
VG7 plan-4 C20 0.020
VG7 plan-4 H17 0.020
VG7 plan-4 H18 0.020
VG7 plan-4 H19 0.020
VG7 plan-4 H20 0.020
VG7 plan-4 H21 0.020
VG7 plan-5 N38 0.020
VG7 plan-5 C1 0.020
VG7 plan-5 C39 0.020
VG7 plan-5 H38 0.020
VG7 plan-6 N47 0.020
VG7 plan-6 C5 0.020
VG7 plan-6 C48 0.020
VG7 plan-6 C51 0.020
VG7 plan-7 C48 0.020
VG7 plan-7 N47 0.020
VG7 plan-7 C49 0.020
VG7 plan-7 O58 0.020
VG7 plan-8 N16 0.020
VG7 plan-8 C15 0.020
VG7 plan-8 C59 0.020
VG7 plan-8 H16 0.020
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