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
TPV TPV 'N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6' non-polymer 75 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPV
#
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
TPV F42 F F 0.000 0.000 0.000 0.000
TPV C39 C CT 0.000 -1.204 0.071 0.710
TPV F40 F F 0.000 -1.316 1.329 1.313
TPV F41 F F 0.000 -1.225 -0.922 1.695
TPV C36 C CR6 0.000 -2.358 -0.137 -0.237
TPV C35 C CR16 0.000 -3.318 0.843 -0.396
TPV H351 H H 0.000 -3.240 1.765 0.167
TPV N34 N NRD6 0.000 -4.328 0.671 -1.225
TPV C37 C CR16 0.000 -2.470 -1.315 -0.959
TPV H371 H H 0.000 -1.732 -2.101 -0.856
TPV C38 C CR16 0.000 -3.548 -1.463 -1.817
TPV H381 H H 0.000 -3.668 -2.370 -2.397
TPV C33 C CR6 0.000 -4.469 -0.438 -1.924
TPV S30 S ST 0.000 -5.844 -0.612 -3.012
TPV O31 O OS 0.000 -5.456 -1.586 -3.971
TPV O32 O OS 0.000 -6.272 0.709 -3.310
TPV N28 N NH1 0.000 -7.076 -1.300 -2.146
TPV H281 H H 0.000 -7.462 -2.187 -2.435
TPV C27 C CR6 0.000 -7.582 -0.653 -1.015
TPV C26 C CR16 0.000 -7.050 0.565 -0.617
TPV H261 H H 0.000 -6.243 1.016 -1.181
TPV C25 C CR16 0.000 -7.553 1.203 0.501
TPV H251 H H 0.000 -7.140 2.154 0.813
TPV C24 C CR16 0.000 -8.582 0.627 1.223
TPV H241 H H 0.000 -8.974 1.128 2.099
TPV C29 C CR16 0.000 -8.612 -1.231 -0.285
TPV H291 H H 0.000 -9.023 -2.186 -0.589
TPV C23 C CR6 0.000 -9.111 -0.587 0.828
TPV C20 C CH1 0.000 -10.234 -1.210 1.618
TPV H201 H H 0.000 -10.291 -2.283 1.389
TPV C21 C CH2 0.000 -9.971 -1.021 3.113
TPV H211 H H 0.000 -10.093 0.032 3.373
TPV H212 H H 0.000 -8.952 -1.337 3.345
TPV C22 C CH3 0.000 -10.964 -1.864 3.915
TPV H223 H H 0.000 -11.955 -1.579 3.669
TPV H222 H H 0.000 -10.827 -2.890 3.686
TPV H221 H H 0.000 -10.803 -1.712 4.953
TPV C3 C C 0.000 -11.536 -0.548 1.250
TPV C2 C C 0.000 -11.743 0.814 1.552
TPV O7 O O -0.500 -10.867 1.423 2.205
TPV C4 C C 0.000 -12.500 -1.259 0.630
TPV O8 O OH1 0.000 -12.317 -2.560 0.326
TPV HO81 H H 0.000 -11.407 -2.819 0.533
TPV C5 C CH2 0.000 -13.794 -0.554 0.287
TPV H51 H H 0.000 -14.636 -1.242 0.387
TPV H52 H H 0.000 -13.756 -0.173 -0.735
TPV C6 C CT 0.000 -13.967 0.614 1.265
TPV O1 O O2 -0.500 -12.767 1.437 1.194
TPV C9 C CH2 0.000 -15.239 1.388 0.914
TPV H91 H H 0.000 -15.361 2.220 1.611
TPV H92 H H 0.000 -16.101 0.722 0.989
TPV C10 C CH2 0.000 -15.132 1.927 -0.513
TPV H101 H H 0.000 -15.008 1.094 -1.208
TPV H102 H H 0.000 -14.268 2.591 -0.586
TPV C11 C CH3 0.000 -16.404 2.701 -0.864
TPV H113 H H 0.000 -17.243 2.057 -0.793
TPV H112 H H 0.000 -16.526 3.511 -0.191
TPV H111 H H 0.000 -16.332 3.075 -1.853
TPV C12 C CH2 0.000 -14.074 0.075 2.692
TPV H121 H H 0.000 -13.167 -0.479 2.940
TPV H122 H H 0.000 -14.938 -0.589 2.766
TPV C13 C CH2 0.000 -14.242 1.242 3.666
TPV H131 H H 0.000 -15.185 1.754 3.461
TPV H132 H H 0.000 -13.414 1.943 3.541
TPV C14 C CR6 0.000 -14.250 0.719 5.079
TPV C19 C CR16 0.000 -15.424 0.247 5.635
TPV H191 H H 0.000 -16.339 0.256 5.055
TPV C18 C CR16 0.000 -15.430 -0.237 6.930
TPV H181 H H 0.000 -16.349 -0.614 7.363
TPV C17 C CR16 0.000 -14.264 -0.239 7.673
TPV H171 H H 0.000 -14.270 -0.615 8.688
TPV C16 C CR16 0.000 -13.091 0.238 7.119
TPV H161 H H 0.000 -12.177 0.235 7.700
TPV C15 C CR16 0.000 -13.084 0.717 5.822
TPV H151 H H 0.000 -12.165 1.092 5.388
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
TPV F42 n/a C39 START
TPV C39 F42 C36 .
TPV F40 C39 . .
TPV F41 C39 . .
TPV C36 C39 C37 .
TPV C35 C36 N34 .
TPV H351 C35 . .
TPV N34 C35 . .
TPV C37 C36 C38 .
TPV H371 C37 . .
TPV C38 C37 C33 .
TPV H381 C38 . .
TPV C33 C38 S30 .
TPV S30 C33 N28 .
TPV O31 S30 . .
TPV O32 S30 . .
TPV N28 S30 C27 .
TPV H281 N28 . .
TPV C27 N28 C29 .
TPV C26 C27 C25 .
TPV H261 C26 . .
TPV C25 C26 C24 .
TPV H251 C25 . .
TPV C24 C25 H241 .
TPV H241 C24 . .
TPV C29 C27 C23 .
TPV H291 C29 . .
TPV C23 C29 C20 .
TPV C20 C23 C3 .
TPV H201 C20 . .
TPV C21 C20 C22 .
TPV H211 C21 . .
TPV H212 C21 . .
TPV C22 C21 H221 .
TPV H223 C22 . .
TPV H222 C22 . .
TPV H221 C22 . .
TPV C3 C20 C4 .
TPV C2 C3 O7 .
TPV O7 C2 . .
TPV C4 C3 C5 .
TPV O8 C4 HO81 .
TPV HO81 O8 . .
TPV C5 C4 C6 .
TPV H51 C5 . .
TPV H52 C5 . .
TPV C6 C5 C12 .
TPV O1 C6 . .
TPV C9 C6 C10 .
TPV H91 C9 . .
TPV H92 C9 . .
TPV C10 C9 C11 .
TPV H101 C10 . .
TPV H102 C10 . .
TPV C11 C10 H111 .
TPV H113 C11 . .
TPV H112 C11 . .
TPV H111 C11 . .
TPV C12 C6 C13 .
TPV H121 C12 . .
TPV H122 C12 . .
TPV C13 C12 C14 .
TPV H131 C13 . .
TPV H132 C13 . .
TPV C14 C13 C19 .
TPV C19 C14 C18 .
TPV H191 C19 . .
TPV C18 C19 C17 .
TPV H181 C18 . .
TPV C17 C18 C16 .
TPV H171 C17 . .
TPV C16 C17 C15 .
TPV H161 C16 . .
TPV C15 C16 H151 .
TPV H151 C15 . END
TPV O1 C2 . ADD
TPV C14 C15 . ADD
TPV C23 C24 . ADD
TPV C33 N34 . 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
TPV O1 C2 deloc 1.454 0.020
TPV O1 C6 single 1.426 0.020
TPV C2 C3 single 1.460 0.020
TPV O7 C2 deloc 1.220 0.020
TPV C4 C3 double 1.330 0.020
TPV C3 C20 single 1.500 0.020
TPV C5 C4 single 1.510 0.020
TPV O8 C4 single 1.330 0.020
TPV C6 C5 single 1.524 0.020
TPV H51 C5 single 1.092 0.020
TPV H52 C5 single 1.092 0.020
TPV C9 C6 single 1.524 0.020
TPV C12 C6 single 1.524 0.020
TPV HO81 O8 single 0.967 0.020
TPV C10 C9 single 1.524 0.020
TPV H91 C9 single 1.092 0.020
TPV H92 C9 single 1.092 0.020
TPV C11 C10 single 1.513 0.020
TPV H101 C10 single 1.092 0.020
TPV H102 C10 single 1.092 0.020
TPV H111 C11 single 1.059 0.020
TPV H112 C11 single 1.059 0.020
TPV H113 C11 single 1.059 0.020
TPV C13 C12 single 1.524 0.020
TPV H121 C12 single 1.092 0.020
TPV H122 C12 single 1.092 0.020
TPV C14 C13 single 1.511 0.020
TPV H131 C13 single 1.092 0.020
TPV H132 C13 single 1.092 0.020
TPV C14 C15 double 1.390 0.020
TPV C19 C14 single 1.390 0.020
TPV C15 C16 single 1.390 0.020
TPV H151 C15 single 1.083 0.020
TPV C16 C17 double 1.390 0.020
TPV H161 C16 single 1.083 0.020
TPV C17 C18 single 1.390 0.020
TPV H171 C17 single 1.083 0.020
TPV C18 C19 double 1.390 0.020
TPV H181 C18 single 1.083 0.020
TPV H191 C19 single 1.083 0.020
TPV C21 C20 single 1.524 0.020
TPV C20 C23 single 1.480 0.020
TPV H201 C20 single 1.099 0.020
TPV C22 C21 single 1.513 0.020
TPV H211 C21 single 1.092 0.020
TPV H212 C21 single 1.092 0.020
TPV H221 C22 single 1.059 0.020
TPV H222 C22 single 1.059 0.020
TPV H223 C22 single 1.059 0.020
TPV C23 C24 double 1.390 0.020
TPV C23 C29 single 1.390 0.020
TPV C24 C25 single 1.390 0.020
TPV H241 C24 single 1.083 0.020
TPV C25 C26 double 1.390 0.020
TPV H251 C25 single 1.083 0.020
TPV C26 C27 single 1.390 0.020
TPV H261 C26 single 1.083 0.020
TPV C27 N28 single 1.350 0.020
TPV C29 C27 double 1.390 0.020
TPV N28 S30 single 1.600 0.020
TPV H281 N28 single 1.010 0.020
TPV H291 C29 single 1.083 0.020
TPV O31 S30 double 1.436 0.020
TPV O32 S30 double 1.436 0.020
TPV S30 C33 single 1.595 0.020
TPV C33 N34 double 1.350 0.020
TPV C33 C38 single 1.390 0.020
TPV N34 C35 single 1.337 0.020
TPV C35 C36 double 1.390 0.020
TPV H351 C35 single 1.083 0.020
TPV C37 C36 single 1.390 0.020
TPV C36 C39 single 1.500 0.020
TPV C38 C37 double 1.390 0.020
TPV H371 C37 single 1.083 0.020
TPV H381 C38 single 1.083 0.020
TPV F40 C39 single 1.320 0.020
TPV F41 C39 single 1.320 0.020
TPV C39 F42 single 1.320 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
TPV F42 C39 F40 109.470 3.000
TPV F42 C39 F41 109.470 3.000
TPV F42 C39 C36 109.470 3.000
TPV F40 C39 F41 109.470 3.000
TPV F40 C39 C36 109.470 3.000
TPV F41 C39 C36 109.470 3.000
TPV C39 C36 C35 120.000 3.000
TPV C39 C36 C37 120.000 3.000
TPV C35 C36 C37 120.000 3.000
TPV C36 C35 H351 120.000 3.000
TPV C36 C35 N34 120.000 3.000
TPV H351 C35 N34 120.000 3.000
TPV C35 N34 C33 120.000 3.000
TPV C36 C37 H371 120.000 3.000
TPV C36 C37 C38 120.000 3.000
TPV H371 C37 C38 120.000 3.000
TPV C37 C38 H381 120.000 3.000
TPV C37 C38 C33 120.000 3.000
TPV H381 C38 C33 120.000 3.000
TPV C38 C33 S30 120.000 3.000
TPV C38 C33 N34 120.000 3.000
TPV S30 C33 N34 120.000 3.000
TPV C33 S30 O31 109.500 3.000
TPV C33 S30 O32 109.500 3.000
TPV C33 S30 N28 109.500 3.000
TPV O31 S30 O32 109.500 3.000
TPV O31 S30 N28 109.500 3.000
TPV O32 S30 N28 109.500 3.000
TPV S30 N28 H281 120.000 3.000
TPV S30 N28 C27 120.000 3.000
TPV H281 N28 C27 120.000 3.000
TPV N28 C27 C26 120.000 3.000
TPV N28 C27 C29 120.000 3.000
TPV C26 C27 C29 120.000 3.000
TPV C27 C26 H261 120.000 3.000
TPV C27 C26 C25 120.000 3.000
TPV H261 C26 C25 120.000 3.000
TPV C26 C25 H251 120.000 3.000
TPV C26 C25 C24 120.000 3.000
TPV H251 C25 C24 120.000 3.000
TPV C25 C24 H241 120.000 3.000
TPV C25 C24 C23 120.000 3.000
TPV H241 C24 C23 120.000 3.000
TPV C27 C29 H291 120.000 3.000
TPV C27 C29 C23 120.000 3.000
TPV H291 C29 C23 120.000 3.000
TPV C29 C23 C20 120.000 3.000
TPV C29 C23 C24 120.000 3.000
TPV C20 C23 C24 120.000 3.000
TPV C23 C20 H201 109.470 3.000
TPV C23 C20 C21 109.470 3.000
TPV C23 C20 C3 109.500 3.000
TPV H201 C20 C21 108.340 3.000
TPV H201 C20 C3 108.810 3.000
TPV C21 C20 C3 109.470 3.000
TPV C20 C21 H211 109.470 3.000
TPV C20 C21 H212 109.470 3.000
TPV C20 C21 C22 111.000 3.000
TPV H211 C21 H212 107.900 3.000
TPV H211 C21 C22 109.470 3.000
TPV H212 C21 C22 109.470 3.000
TPV C21 C22 H223 109.470 3.000
TPV C21 C22 H222 109.470 3.000
TPV C21 C22 H221 109.470 3.000
TPV H223 C22 H222 109.470 3.000
TPV H223 C22 H221 109.470 3.000
TPV H222 C22 H221 109.470 3.000
TPV C20 C3 C2 120.000 3.000
TPV C20 C3 C4 120.000 3.000
TPV C2 C3 C4 120.000 3.000
TPV C3 C2 O7 120.500 3.000
TPV C3 C2 O1 120.000 3.000
TPV O7 C2 O1 119.000 3.000
TPV C3 C4 O8 120.000 3.000
TPV C3 C4 C5 120.000 3.000
TPV O8 C4 C5 120.500 3.000
TPV C4 O8 HO81 109.470 3.000
TPV C4 C5 H51 109.470 3.000
TPV C4 C5 H52 109.470 3.000
TPV C4 C5 C6 109.470 3.000
TPV H51 C5 H52 107.900 3.000
TPV H51 C5 C6 109.470 3.000
TPV H52 C5 C6 109.470 3.000
TPV C5 C6 O1 109.470 3.000
TPV C5 C6 C9 111.000 3.000
TPV C5 C6 C12 111.000 3.000
TPV O1 C6 C9 109.470 3.000
TPV O1 C6 C12 109.470 3.000
TPV C9 C6 C12 111.000 3.000
TPV C6 O1 C2 120.000 3.000
TPV C6 C9 H91 109.470 3.000
TPV C6 C9 H92 109.470 3.000
TPV C6 C9 C10 111.000 3.000
TPV H91 C9 H92 107.900 3.000
TPV H91 C9 C10 109.470 3.000
TPV H92 C9 C10 109.470 3.000
TPV C9 C10 H101 109.470 3.000
TPV C9 C10 H102 109.470 3.000
TPV C9 C10 C11 111.000 3.000
TPV H101 C10 H102 107.900 3.000
TPV H101 C10 C11 109.470 3.000
TPV H102 C10 C11 109.470 3.000
TPV C10 C11 H113 109.470 3.000
TPV C10 C11 H112 109.470 3.000
TPV C10 C11 H111 109.470 3.000
TPV H113 C11 H112 109.470 3.000
TPV H113 C11 H111 109.470 3.000
TPV H112 C11 H111 109.470 3.000
TPV C6 C12 H121 109.470 3.000
TPV C6 C12 H122 109.470 3.000
TPV C6 C12 C13 111.000 3.000
TPV H121 C12 H122 107.900 3.000
TPV H121 C12 C13 109.470 3.000
TPV H122 C12 C13 109.470 3.000
TPV C12 C13 H131 109.470 3.000
TPV C12 C13 H132 109.470 3.000
TPV C12 C13 C14 109.470 3.000
TPV H131 C13 H132 107.900 3.000
TPV H131 C13 C14 109.470 3.000
TPV H132 C13 C14 109.470 3.000
TPV C13 C14 C19 120.000 3.000
TPV C13 C14 C15 120.000 3.000
TPV C19 C14 C15 120.000 3.000
TPV C14 C19 H191 120.000 3.000
TPV C14 C19 C18 120.000 3.000
TPV H191 C19 C18 120.000 3.000
TPV C19 C18 H181 120.000 3.000
TPV C19 C18 C17 120.000 3.000
TPV H181 C18 C17 120.000 3.000
TPV C18 C17 H171 120.000 3.000
TPV C18 C17 C16 120.000 3.000
TPV H171 C17 C16 120.000 3.000
TPV C17 C16 H161 120.000 3.000
TPV C17 C16 C15 120.000 3.000
TPV H161 C16 C15 120.000 3.000
TPV C16 C15 H151 120.000 3.000
TPV C16 C15 C14 120.000 3.000
TPV H151 C15 C14 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
TPV var_1 F42 C39 C36 C37 59.956 20.000 1
TPV CONST_1 C39 C36 C35 N34 180.000 0.000 0
TPV CONST_2 C36 C35 N34 C33 0.000 0.000 0
TPV CONST_3 C39 C36 C37 C38 180.000 0.000 0
TPV CONST_4 C36 C37 C38 C33 0.000 0.000 0
TPV CONST_5 C37 C38 C33 S30 180.000 0.000 0
TPV CONST_6 C38 C33 N34 C35 0.000 0.000 0
TPV var_2 C38 C33 S30 N28 89.983 20.000 1
TPV var_3 C33 S30 N28 C27 60.042 20.000 1
TPV var_4 S30 N28 C27 C29 -179.776 20.000 1
TPV CONST_7 N28 C27 C26 C25 180.000 0.000 0
TPV CONST_8 C27 C26 C25 C24 0.000 0.000 0
TPV CONST_9 C26 C25 C24 C23 0.000 0.000 0
TPV CONST_10 N28 C27 C29 C23 180.000 0.000 0
TPV CONST_11 C27 C29 C23 C20 180.000 0.000 0
TPV CONST_12 C29 C23 C24 C25 0.000 0.000 0
TPV var_5 C29 C23 C20 C3 -100.882 20.000 1
TPV var_6 C23 C20 C21 C22 -169.791 20.000 3
TPV var_7 C20 C21 C22 H221 -178.288 20.000 3
TPV var_8 C23 C20 C3 C4 114.861 20.000 3
TPV var_9 C20 C3 C2 O7 0.000 20.000 1
TPV var_10 C20 C3 C4 C5 180.000 20.000 1
TPV var_11 C3 C4 O8 HO81 -5.770 20.000 1
TPV var_12 C3 C4 C5 C6 -30.000 20.000 3
TPV var_13 C4 C5 C6 C12 -60.000 20.000 1
TPV var_14 C5 C6 O1 C2 -60.000 20.000 1
TPV var_15 C6 O1 C2 C3 30.000 20.000 1
TPV var_16 C5 C6 C9 C10 -59.917 20.000 1
TPV var_17 C6 C9 C10 C11 180.000 20.000 3
TPV var_18 C9 C10 C11 H111 -179.979 20.000 3
TPV var_19 C5 C6 C12 C13 179.811 20.000 1
TPV var_20 C6 C12 C13 C14 -176.027 20.000 3
TPV var_21 C12 C13 C14 C19 -84.557 20.000 2
TPV CONST_13 C13 C14 C15 C16 180.000 0.000 0
TPV CONST_14 C13 C14 C19 C18 180.000 0.000 0
TPV CONST_15 C14 C19 C18 C17 0.000 0.000 0
TPV CONST_16 C19 C18 C17 C16 0.000 0.000 0
TPV CONST_17 C18 C17 C16 C15 0.000 0.000 0
TPV CONST_18 C17 C16 C15 C14 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
TPV chir_01 C6 O1 C5 C9 positiv
TPV chir_02 C20 C3 C21 C23 positiv
TPV chir_03 S30 N28 O31 O32 negativ
TPV chir_04 C39 C36 F40 F41 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
TPV plan-1 C2 0.020
TPV plan-1 O1 0.020
TPV plan-1 C3 0.020
TPV plan-1 O7 0.020
TPV plan-2 C3 0.020
TPV plan-2 C2 0.020
TPV plan-2 C4 0.020
TPV plan-2 C20 0.020
TPV plan-3 C4 0.020
TPV plan-3 C3 0.020
TPV plan-3 C5 0.020
TPV plan-3 O8 0.020
TPV plan-4 C14 0.020
TPV plan-4 C13 0.020
TPV plan-4 C15 0.020
TPV plan-4 C19 0.020
TPV plan-4 C16 0.020
TPV plan-4 C17 0.020
TPV plan-4 C18 0.020
TPV plan-4 H151 0.020
TPV plan-4 H161 0.020
TPV plan-4 H171 0.020
TPV plan-4 H181 0.020
TPV plan-4 H191 0.020
TPV plan-5 C23 0.020
TPV plan-5 C20 0.020
TPV plan-5 C24 0.020
TPV plan-5 C29 0.020
TPV plan-5 C25 0.020
TPV plan-5 C26 0.020
TPV plan-5 C27 0.020
TPV plan-5 H241 0.020
TPV plan-5 H251 0.020
TPV plan-5 H261 0.020
TPV plan-5 N28 0.020
TPV plan-5 H291 0.020
TPV plan-5 H281 0.020
TPV plan-6 N28 0.020
TPV plan-6 C27 0.020
TPV plan-6 S30 0.020
TPV plan-6 H281 0.020
TPV plan-7 C33 0.020
TPV plan-7 S30 0.020
TPV plan-7 N34 0.020
TPV plan-7 C38 0.020
TPV plan-7 C35 0.020
TPV plan-7 C36 0.020
TPV plan-7 C37 0.020
TPV plan-7 H351 0.020
TPV plan-7 C39 0.020
TPV plan-7 H371 0.020
TPV plan-7 H381 0.020
# ------------------------------------------------------
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