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
|
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
PP9 PP9 'PROTOPORPHYRIN IX ' non-polymer 74 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PP9
#
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
PP9 O2D O OC -0.500 0.000 0.000 0.000
PP9 CGD C C 0.000 0.922 -0.265 0.803
PP9 O1D O OC -0.500 0.757 -0.270 2.043
PP9 CBD C CH2 0.000 2.297 -0.579 0.238
PP9 HBD1 H H 0.000 2.184 -1.324 -0.553
PP9 HBD2 H H 0.000 2.914 -0.992 1.039
PP9 CAD C CH2 0.000 2.962 0.666 -0.326
PP9 HAD1 H H 0.000 2.871 1.401 0.476
PP9 HAD2 H H 0.000 2.317 0.956 -1.158
PP9 C3D C CR5 0.000 4.407 0.606 -0.799
PP9 C4D C CR5 0.000 4.975 0.780 -2.145
PP9 ND N NRD5 0.000 6.340 0.750 -2.098
PP9 CHA C C1 0.000 4.281 0.936 -3.334
PP9 HHA H H 0.000 3.208 0.959 -3.240
PP9 C2D C CR5 0.000 5.444 0.480 0.041
PP9 CMD C CH3 0.000 5.350 0.268 1.550
PP9 HMD3 H H 0.000 5.823 -0.644 1.813
PP9 HMD2 H H 0.000 5.829 1.068 2.054
PP9 HMD1 H H 0.000 4.331 0.230 1.843
PP9 C1D C CR5 0.000 6.636 0.589 -0.761
PP9 CHD C C1 0.000 7.903 0.604 -0.249
PP9 HHD H H 0.000 8.019 0.448 0.811
PP9 C4C C CR5 0.000 9.031 0.804 -0.988
PP9 NC N NR15 0.000 9.031 1.038 -2.341
PP9 HNC H H 0.000 8.228 1.003 -3.001
PP9 C3C C CR5 0.000 10.374 0.840 -0.461
PP9 CAC C C1 0.000 10.878 0.071 0.557
PP9 HAC H H 0.000 10.711 0.326 1.589
PP9 CBC C C2 0.000 11.649 -1.107 0.179
PP9 HBC2 H H 0.000 12.095 -1.789 0.927
PP9 HBC1 H H 0.000 11.831 -1.385 -0.875
PP9 C2C C CR5 0.000 11.121 1.353 -1.447
PP9 CMC C CH3 0.000 12.497 1.963 -1.361
PP9 HMC3 H H 0.000 13.144 1.473 -2.042
PP9 HMC2 H H 0.000 12.443 2.992 -1.604
PP9 HMC1 H H 0.000 12.872 1.852 -0.377
PP9 C1C C CR5 0.000 10.338 1.329 -2.614
PP9 CHC C C1 0.000 10.914 1.267 -3.841
PP9 HHC H H 0.000 11.983 1.377 -3.909
PP9 C4B C CR5 0.000 10.211 1.072 -4.991
PP9 NB N NRD5 0.000 8.841 0.998 -5.073
PP9 C3B C CR5 0.000 10.807 1.213 -6.272
PP9 CAB C C1 0.000 12.136 1.392 -6.549
PP9 HAB H H 0.000 12.763 0.568 -6.844
PP9 CBB C C2 0.000 12.657 2.719 -6.431
PP9 HBB2 H H 0.000 13.712 2.953 -6.635
PP9 HBB1 H H 0.000 12.026 3.569 -6.130
PP9 C2B C CR5 0.000 9.806 1.279 -7.139
PP9 CMB C CH3 0.000 9.975 1.677 -8.575
PP9 HMB3 H H 0.000 9.497 0.965 -9.196
PP9 HMB2 H H 0.000 9.541 2.630 -8.730
PP9 HMB1 H H 0.000 11.007 1.715 -8.811
PP9 C1B C CR5 0.000 8.587 1.109 -6.415
PP9 CHB C C1 0.000 7.346 1.178 -6.976
PP9 HHB H H 0.000 7.283 1.262 -8.048
PP9 C4A C CR5 0.000 6.175 1.147 -6.270
PP9 NA N NR15 0.000 6.103 1.033 -4.900
PP9 HNA H H 0.000 6.889 0.942 -4.225
PP9 C3A C CR5 0.000 4.866 1.266 -6.869
PP9 CMA C CH3 0.000 4.542 1.389 -8.356
PP9 HMA3 H H 0.000 3.933 0.575 -8.658
PP9 HMA2 H H 0.000 4.024 2.297 -8.535
PP9 HMA1 H H 0.000 5.440 1.382 -8.920
PP9 C2A C CR5 0.000 3.972 1.240 -5.865
PP9 C1A C CR5 0.000 4.762 1.066 -4.626
PP9 CAA C CH2 0.000 2.461 1.377 -6.075
PP9 HAA1 H H 0.000 2.021 1.281 -5.080
PP9 HAA2 H H 0.000 2.175 0.515 -6.683
PP9 CBA C CH2 0.000 1.958 2.653 -6.734
PP9 HBA1 H H 0.000 2.487 2.705 -7.688
PP9 HBA2 H H 0.000 2.303 3.460 -6.084
PP9 CGA C C 0.000 0.465 2.797 -6.972
PP9 O1A O OC -0.500 -0.084 3.857 -6.596
PP9 O2A O OC -0.500 -0.160 1.884 -7.556
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
PP9 O2D n/a CGD START
PP9 CGD O2D CBD .
PP9 O1D CGD . .
PP9 CBD CGD CAD .
PP9 HBD1 CBD . .
PP9 HBD2 CBD . .
PP9 CAD CBD C3D .
PP9 HAD1 CAD . .
PP9 HAD2 CAD . .
PP9 C3D CAD C2D .
PP9 C4D C3D CHA .
PP9 ND C4D . .
PP9 CHA C4D HHA .
PP9 HHA CHA . .
PP9 C2D C3D C1D .
PP9 CMD C2D HMD1 .
PP9 HMD3 CMD . .
PP9 HMD2 CMD . .
PP9 HMD1 CMD . .
PP9 C1D C2D CHD .
PP9 CHD C1D C4C .
PP9 HHD CHD . .
PP9 C4C CHD C3C .
PP9 NC C4C HNC .
PP9 HNC NC . .
PP9 C3C C4C C2C .
PP9 CAC C3C CBC .
PP9 HAC CAC . .
PP9 CBC CAC HBC1 .
PP9 HBC2 CBC . .
PP9 HBC1 CBC . .
PP9 C2C C3C C1C .
PP9 CMC C2C HMC1 .
PP9 HMC3 CMC . .
PP9 HMC2 CMC . .
PP9 HMC1 CMC . .
PP9 C1C C2C CHC .
PP9 CHC C1C C4B .
PP9 HHC CHC . .
PP9 C4B CHC C3B .
PP9 NB C4B . .
PP9 C3B C4B C2B .
PP9 CAB C3B CBB .
PP9 HAB CAB . .
PP9 CBB CAB HBB1 .
PP9 HBB2 CBB . .
PP9 HBB1 CBB . .
PP9 C2B C3B C1B .
PP9 CMB C2B HMB1 .
PP9 HMB3 CMB . .
PP9 HMB2 CMB . .
PP9 HMB1 CMB . .
PP9 C1B C2B CHB .
PP9 CHB C1B C4A .
PP9 HHB CHB . .
PP9 C4A CHB C3A .
PP9 NA C4A HNA .
PP9 HNA NA . .
PP9 C3A C4A C2A .
PP9 CMA C3A HMA1 .
PP9 HMA3 CMA . .
PP9 HMA2 CMA . .
PP9 HMA1 CMA . .
PP9 C2A C3A CAA .
PP9 C1A C2A . .
PP9 CAA C2A CBA .
PP9 HAA1 CAA . .
PP9 HAA2 CAA . .
PP9 CBA CAA CGA .
PP9 HBA1 CBA . .
PP9 HBA2 CBA . .
PP9 CGA CBA O2A .
PP9 O1A CGA . .
PP9 O2A CGA . END
PP9 CHA C1A . ADD
PP9 NA C1A . ADD
PP9 NB C1B . ADD
PP9 NC C1C . ADD
PP9 ND C1D . 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
PP9 CHA C1A single 1.483 0.020
PP9 CHA C4D double 1.483 0.020
PP9 HHA CHA single 1.077 0.020
PP9 C4A CHB single 1.483 0.020
PP9 CHB C1B double 1.483 0.020
PP9 HHB CHB single 1.077 0.020
PP9 C4B CHC single 1.483 0.020
PP9 CHC C1C double 1.483 0.020
PP9 HHC CHC single 1.077 0.020
PP9 C4C CHD double 1.483 0.020
PP9 CHD C1D single 1.483 0.020
PP9 HHD CHD single 1.077 0.020
PP9 NA C1A single 1.340 0.020
PP9 NA C4A single 1.340 0.020
PP9 HNA NA single 1.040 0.020
PP9 C1A C2A double 1.490 0.020
PP9 C2A C3A single 1.490 0.020
PP9 CAA C2A single 1.510 0.020
PP9 C3A C4A double 1.490 0.020
PP9 CMA C3A single 1.506 0.020
PP9 HMA1 CMA single 1.059 0.020
PP9 HMA2 CMA single 1.059 0.020
PP9 HMA3 CMA single 1.059 0.020
PP9 CBA CAA single 1.524 0.020
PP9 HAA1 CAA single 1.092 0.020
PP9 HAA2 CAA single 1.092 0.020
PP9 CGA CBA single 1.510 0.020
PP9 HBA1 CBA single 1.092 0.020
PP9 HBA2 CBA single 1.092 0.020
PP9 O1A CGA deloc 1.250 0.020
PP9 O2A CGA deloc 1.250 0.020
PP9 NB C1B single 1.350 0.020
PP9 NB C4B double 1.350 0.020
PP9 C1B C2B single 1.490 0.020
PP9 C2B C3B double 1.490 0.020
PP9 CMB C2B single 1.506 0.020
PP9 C3B C4B single 1.490 0.020
PP9 CAB C3B single 1.483 0.020
PP9 HMB1 CMB single 1.059 0.020
PP9 HMB2 CMB single 1.059 0.020
PP9 HMB3 CMB single 1.059 0.020
PP9 CBB CAB double 1.320 0.020
PP9 HAB CAB single 1.077 0.020
PP9 HBB1 CBB single 1.077 0.020
PP9 HBB2 CBB single 1.077 0.020
PP9 NC C1C single 1.340 0.020
PP9 NC C4C single 1.340 0.020
PP9 HNC NC single 1.040 0.020
PP9 C1C C2C single 1.490 0.020
PP9 C2C C3C double 1.490 0.020
PP9 CMC C2C single 1.506 0.020
PP9 C3C C4C single 1.490 0.020
PP9 CAC C3C single 1.483 0.020
PP9 HMC1 CMC single 1.059 0.020
PP9 HMC2 CMC single 1.059 0.020
PP9 HMC3 CMC single 1.059 0.020
PP9 CBC CAC double 1.320 0.020
PP9 HAC CAC single 1.077 0.020
PP9 HBC1 CBC single 1.077 0.020
PP9 HBC2 CBC single 1.077 0.020
PP9 ND C1D double 1.350 0.020
PP9 ND C4D single 1.350 0.020
PP9 C1D C2D single 1.490 0.020
PP9 C2D C3D double 1.490 0.020
PP9 CMD C2D single 1.506 0.020
PP9 C4D C3D single 1.490 0.020
PP9 C3D CAD single 1.510 0.020
PP9 HMD1 CMD single 1.059 0.020
PP9 HMD2 CMD single 1.059 0.020
PP9 HMD3 CMD single 1.059 0.020
PP9 CAD CBD single 1.524 0.020
PP9 HAD1 CAD single 1.092 0.020
PP9 HAD2 CAD single 1.092 0.020
PP9 CBD CGD single 1.510 0.020
PP9 HBD1 CBD single 1.092 0.020
PP9 HBD2 CBD single 1.092 0.020
PP9 O1D CGD deloc 1.250 0.020
PP9 CGD O2D deloc 1.250 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
PP9 O2D CGD O1D 123.000 3.000
PP9 O2D CGD CBD 118.500 3.000
PP9 O1D CGD CBD 118.500 3.000
PP9 CGD CBD HBD1 109.470 3.000
PP9 CGD CBD HBD2 109.470 3.000
PP9 CGD CBD CAD 109.470 3.000
PP9 HBD1 CBD HBD2 107.900 3.000
PP9 HBD1 CBD CAD 109.470 3.000
PP9 HBD2 CBD CAD 109.470 3.000
PP9 CBD CAD HAD1 109.470 3.000
PP9 CBD CAD HAD2 109.470 3.000
PP9 CBD CAD C3D 109.470 3.000
PP9 HAD1 CAD HAD2 107.900 3.000
PP9 HAD1 CAD C3D 109.470 3.000
PP9 HAD2 CAD C3D 109.470 3.000
PP9 CAD C3D C4D 126.000 3.000
PP9 CAD C3D C2D 126.000 3.000
PP9 C4D C3D C2D 108.000 3.000
PP9 C3D C4D ND 108.000 3.000
PP9 C3D C4D CHA 117.000 3.000
PP9 ND C4D CHA 108.000 3.000
PP9 C4D ND C1D 108.000 3.000
PP9 C4D CHA HHA 120.000 3.000
PP9 C4D CHA C1A 120.000 3.000
PP9 HHA CHA C1A 120.000 3.000
PP9 C3D C2D CMD 126.000 3.000
PP9 C3D C2D C1D 108.000 3.000
PP9 CMD C2D C1D 126.000 3.000
PP9 C2D CMD HMD3 109.470 3.000
PP9 C2D CMD HMD2 109.470 3.000
PP9 C2D CMD HMD1 109.470 3.000
PP9 HMD3 CMD HMD2 109.470 3.000
PP9 HMD3 CMD HMD1 109.470 3.000
PP9 HMD2 CMD HMD1 109.470 3.000
PP9 C2D C1D CHD 117.000 3.000
PP9 C2D C1D ND 108.000 3.000
PP9 CHD C1D ND 108.000 3.000
PP9 C1D CHD HHD 120.000 3.000
PP9 C1D CHD C4C 120.000 3.000
PP9 HHD CHD C4C 120.000 3.000
PP9 CHD C4C NC 108.000 3.000
PP9 CHD C4C C3C 117.000 3.000
PP9 NC C4C C3C 108.000 3.000
PP9 C4C NC HNC 126.000 3.000
PP9 C4C NC C1C 108.000 3.000
PP9 HNC NC C1C 126.000 3.000
PP9 C4C C3C CAC 117.000 3.000
PP9 C4C C3C C2C 108.000 3.000
PP9 CAC C3C C2C 117.000 3.000
PP9 C3C CAC HAC 120.000 3.000
PP9 C3C CAC CBC 120.000 3.000
PP9 HAC CAC CBC 120.000 3.000
PP9 CAC CBC HBC2 120.000 3.000
PP9 CAC CBC HBC1 120.000 3.000
PP9 HBC2 CBC HBC1 120.000 3.000
PP9 C3C C2C CMC 126.000 3.000
PP9 C3C C2C C1C 108.000 3.000
PP9 CMC C2C C1C 126.000 3.000
PP9 C2C CMC HMC3 109.470 3.000
PP9 C2C CMC HMC2 109.470 3.000
PP9 C2C CMC HMC1 109.470 3.000
PP9 HMC3 CMC HMC2 109.470 3.000
PP9 HMC3 CMC HMC1 109.470 3.000
PP9 HMC2 CMC HMC1 109.470 3.000
PP9 C2C C1C CHC 117.000 3.000
PP9 C2C C1C NC 108.000 3.000
PP9 CHC C1C NC 108.000 3.000
PP9 C1C CHC HHC 120.000 3.000
PP9 C1C CHC C4B 120.000 3.000
PP9 HHC CHC C4B 120.000 3.000
PP9 CHC C4B NB 108.000 3.000
PP9 CHC C4B C3B 117.000 3.000
PP9 NB C4B C3B 108.000 3.000
PP9 C4B NB C1B 108.000 3.000
PP9 C4B C3B CAB 117.000 3.000
PP9 C4B C3B C2B 108.000 3.000
PP9 CAB C3B C2B 117.000 3.000
PP9 C3B CAB HAB 120.000 3.000
PP9 C3B CAB CBB 120.000 3.000
PP9 HAB CAB CBB 120.000 3.000
PP9 CAB CBB HBB2 120.000 3.000
PP9 CAB CBB HBB1 120.000 3.000
PP9 HBB2 CBB HBB1 120.000 3.000
PP9 C3B C2B CMB 126.000 3.000
PP9 C3B C2B C1B 108.000 3.000
PP9 CMB C2B C1B 126.000 3.000
PP9 C2B CMB HMB3 109.470 3.000
PP9 C2B CMB HMB2 109.470 3.000
PP9 C2B CMB HMB1 109.470 3.000
PP9 HMB3 CMB HMB2 109.470 3.000
PP9 HMB3 CMB HMB1 109.470 3.000
PP9 HMB2 CMB HMB1 109.470 3.000
PP9 C2B C1B CHB 117.000 3.000
PP9 C2B C1B NB 108.000 3.000
PP9 CHB C1B NB 108.000 3.000
PP9 C1B CHB HHB 120.000 3.000
PP9 C1B CHB C4A 120.000 3.000
PP9 HHB CHB C4A 120.000 3.000
PP9 CHB C4A NA 108.000 3.000
PP9 CHB C4A C3A 117.000 3.000
PP9 NA C4A C3A 108.000 3.000
PP9 C4A NA HNA 126.000 3.000
PP9 C4A NA C1A 108.000 3.000
PP9 HNA NA C1A 126.000 3.000
PP9 C4A C3A CMA 126.000 3.000
PP9 C4A C3A C2A 108.000 3.000
PP9 CMA C3A C2A 126.000 3.000
PP9 C3A CMA HMA3 109.470 3.000
PP9 C3A CMA HMA2 109.470 3.000
PP9 C3A CMA HMA1 109.470 3.000
PP9 HMA3 CMA HMA2 109.470 3.000
PP9 HMA3 CMA HMA1 109.470 3.000
PP9 HMA2 CMA HMA1 109.470 3.000
PP9 C3A C2A C1A 108.000 3.000
PP9 C3A C2A CAA 126.000 3.000
PP9 C1A C2A CAA 126.000 3.000
PP9 C2A C1A CHA 117.000 3.000
PP9 C2A C1A NA 108.000 3.000
PP9 CHA C1A NA 108.000 3.000
PP9 C2A CAA HAA1 109.470 3.000
PP9 C2A CAA HAA2 109.470 3.000
PP9 C2A CAA CBA 109.470 3.000
PP9 HAA1 CAA HAA2 107.900 3.000
PP9 HAA1 CAA CBA 109.470 3.000
PP9 HAA2 CAA CBA 109.470 3.000
PP9 CAA CBA HBA1 109.470 3.000
PP9 CAA CBA HBA2 109.470 3.000
PP9 CAA CBA CGA 109.470 3.000
PP9 HBA1 CBA HBA2 107.900 3.000
PP9 HBA1 CBA CGA 109.470 3.000
PP9 HBA2 CBA CGA 109.470 3.000
PP9 CBA CGA O1A 118.500 3.000
PP9 CBA CGA O2A 118.500 3.000
PP9 O1A CGA O2A 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
PP9 var_1 O2D CGD CBD CAD 71.433 20.000 3
PP9 var_2 CGD CBD CAD C3D 173.122 20.000 3
PP9 var_3 CBD CAD C3D C2D -70.544 20.000 2
PP9 CONST_1 CAD C3D C4D CHA 0.000 0.000 0
PP9 CONST_2 C3D C4D ND C1D 0.000 0.000 0
PP9 CONST_3 C4D ND C1D C2D 0.000 0.000 0
PP9 CONST_4 C3D C4D CHA C1A -178.035 0.000 0
PP9 var_4 C4D CHA C1A C2A -179.495 20.000 1
PP9 CONST_5 CAD C3D C2D C1D 180.000 0.000 0
PP9 var_5 C3D C2D CMD HMD1 0.241 20.000 1
PP9 CONST_6 C3D C2D C1D CHD 180.000 0.000 0
PP9 var_6 C2D C1D CHD C4C -175.020 20.000 1
PP9 var_7 C1D CHD C4C C3C 179.181 20.000 1
PP9 CONST_7 CHD C4C NC C1C 180.000 0.000 0
PP9 CONST_8 C4C NC C1C C2C 0.000 0.000 0
PP9 CONST_9 CHD C4C C3C C2C 180.000 0.000 0
PP9 var_8 C4C C3C CAC CBC 98.457 20.000 1
PP9 CONST_10 C3C CAC CBC HBC1 -0.012 0.000 0
PP9 CONST_11 C4C C3C C2C C1C 0.000 0.000 0
PP9 var_9 C3C C2C CMC HMC1 5.590 20.000 1
PP9 CONST_12 C3C C2C C1C CHC -150.000 0.000 0
PP9 CONST_13 C2C C1C CHC C4B 171.454 0.000 0
PP9 var_10 C1C CHC C4B C3B 170.211 20.000 1
PP9 CONST_14 CHC C4B NB C1B 180.000 0.000 0
PP9 CONST_15 C4B NB C1B C2B 0.000 0.000 0
PP9 CONST_16 CHC C4B C3B C2B 180.000 0.000 0
PP9 var_11 C4B C3B CAB CBB -81.443 20.000 1
PP9 CONST_17 C3B CAB CBB HBB1 0.009 0.000 0
PP9 CONST_18 C4B C3B C2B C1B 0.000 0.000 0
PP9 var_12 C3B C2B CMB HMB1 10.238 20.000 1
PP9 CONST_19 C3B C2B C1B CHB 180.000 0.000 0
PP9 CONST_20 C2B C1B CHB C4A -173.234 0.000 0
PP9 var_13 C1B CHB C4A C3A 177.841 20.000 1
PP9 CONST_21 CHB C4A NA C1A 180.000 0.000 0
PP9 CONST_22 C4A NA C1A C2A 0.000 0.000 0
PP9 CONST_23 CHB C4A C3A C2A 180.000 0.000 0
PP9 var_14 C4A C3A CMA HMA1 -0.345 20.000 1
PP9 CONST_24 C4A C3A C2A CAA 180.000 0.000 0
PP9 CONST_25 C3A C2A C1A CHA 180.000 0.000 0
PP9 var_15 C3A C2A CAA CBA -59.738 20.000 2
PP9 var_16 C2A CAA CBA CGA 178.992 20.000 3
PP9 var_17 CAA CBA CGA O2A -51.302 20.000 3
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
PP9 plan-1 CHA 0.020
PP9 plan-1 C1A 0.020
PP9 plan-1 C4D 0.020
PP9 plan-1 HHA 0.020
PP9 plan-1 ND 0.020
PP9 plan-1 C3D 0.020
PP9 plan-1 C1D 0.020
PP9 plan-1 C2D 0.020
PP9 plan-1 CHD 0.020
PP9 plan-1 CMD 0.020
PP9 plan-1 CAD 0.020
PP9 plan-1 HHD 0.020
PP9 plan-2 CHB 0.020
PP9 plan-2 C4A 0.020
PP9 plan-2 C1B 0.020
PP9 plan-2 HHB 0.020
PP9 plan-2 NB 0.020
PP9 plan-2 C2B 0.020
PP9 plan-2 C3B 0.020
PP9 plan-2 CMB 0.020
PP9 plan-2 C4B 0.020
PP9 plan-2 CAB 0.020
PP9 plan-2 CHC 0.020
PP9 plan-2 HAB 0.020
PP9 plan-2 HHC 0.020
PP9 plan-3 CHC 0.020
PP9 plan-3 C4B 0.020
PP9 plan-3 C1C 0.020
PP9 plan-3 HHC 0.020
PP9 plan-3 NC 0.020
PP9 plan-3 C2C 0.020
PP9 plan-3 C3C 0.020
PP9 plan-3 CMC 0.020
PP9 plan-3 C4C 0.020
PP9 plan-3 CAC 0.020
PP9 plan-3 CHD 0.020
PP9 plan-3 HNC 0.020
PP9 plan-3 HAC 0.020
PP9 plan-3 HHD 0.020
PP9 plan-4 CHD 0.020
PP9 plan-4 C4C 0.020
PP9 plan-4 C1D 0.020
PP9 plan-4 HHD 0.020
PP9 plan-5 NA 0.020
PP9 plan-5 C1A 0.020
PP9 plan-5 C4A 0.020
PP9 plan-5 HNA 0.020
PP9 plan-5 C2A 0.020
PP9 plan-5 C3A 0.020
PP9 plan-5 CHA 0.020
PP9 plan-5 CAA 0.020
PP9 plan-5 CMA 0.020
PP9 plan-5 CHB 0.020
PP9 plan-5 HHA 0.020
PP9 plan-5 HHB 0.020
PP9 plan-6 CGA 0.020
PP9 plan-6 CBA 0.020
PP9 plan-6 O1A 0.020
PP9 plan-6 O2A 0.020
PP9 plan-7 CAB 0.020
PP9 plan-7 C3B 0.020
PP9 plan-7 CBB 0.020
PP9 plan-7 HAB 0.020
PP9 plan-7 HBB1 0.020
PP9 plan-7 HBB2 0.020
PP9 plan-8 CAC 0.020
PP9 plan-8 C3C 0.020
PP9 plan-8 CBC 0.020
PP9 plan-8 HAC 0.020
PP9 plan-8 HBC1 0.020
PP9 plan-8 HBC2 0.020
PP9 plan-9 CGD 0.020
PP9 plan-9 CBD 0.020
PP9 plan-9 O1D 0.020
PP9 plan-9 O2D 0.020
# ------------------------------------------------------
|