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|
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
DR7 DR7 '"(3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHY' non-polymer 103 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DR7
#
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
DR7 OAJ O O 0.000 0.000 0.000 0.000
DR7 CBL C C 0.000 0.107 -0.888 0.823
DR7 OBJ O O2 0.000 1.310 -1.164 1.362
DR7 CAB C CH3 0.000 2.479 -0.401 0.960
DR7 HAB3 H H 0.000 2.332 0.626 1.183
DR7 HAB2 H H 0.000 3.334 -0.752 1.482
DR7 HAB1 H H 0.000 2.639 -0.511 -0.083
DR7 NBF N NH1 0.000 -0.977 -1.595 1.196
DR7 HBF H H 0.000 -0.888 -2.332 1.880
DR7 CBV C CH1 0.000 -2.285 -1.295 0.609
DR7 HBV H H 0.000 -2.367 -0.214 0.430
DR7 CBY C CT 0.000 -2.433 -2.044 -0.716
DR7 CAG C CH3 0.000 -2.517 -3.548 -0.446
DR7 HAG3 H H 0.000 -2.533 -4.073 -1.366
DR7 HAG2 H H 0.000 -1.675 -3.854 0.119
DR7 HAG1 H H 0.000 -3.402 -3.762 0.096
DR7 CAF C CH3 0.000 -1.223 -1.752 -1.606
DR7 HAF3 H H 0.000 -1.325 -2.271 -2.524
DR7 HAF2 H H 0.000 -1.164 -0.711 -1.795
DR7 HAF1 H H 0.000 -0.339 -2.072 -1.117
DR7 CAH C CH3 0.000 -3.709 -1.582 -1.424
DR7 HAH3 H H 0.000 -3.778 -2.050 -2.372
DR7 HAH2 H H 0.000 -4.553 -1.843 -0.840
DR7 HAH1 H H 0.000 -3.682 -0.530 -1.553
DR7 CBN C C 0.000 -3.373 -1.730 1.556
DR7 OAL O O 0.000 -3.148 -2.585 2.387
DR7 NBH N NH1 0.000 -4.596 -1.169 1.482
DR7 HBH H H 0.000 -5.348 -1.517 2.059
DR7 NBW N NT 0.000 -4.820 -0.129 0.625
DR7 CBC C CH2 0.000 -6.239 -0.187 0.250
DR7 HBC1 H H 0.000 -6.510 0.722 -0.291
DR7 HBC2 H H 0.000 -6.850 -0.268 1.152
DR7 CBS C CH1 0.000 -6.481 -1.406 -0.642
DR7 HBS H H 0.000 -5.972 -2.280 -0.214
DR7 OAM O OH1 0.000 -5.966 -1.148 -1.950
DR7 HAM H H 0.000 -6.414 -0.379 -2.327
DR7 CBT C CH1 0.000 -7.983 -1.683 -0.731
DR7 HBT H H 0.000 -8.379 -1.881 0.275
DR7 CBA C CH2 0.000 -8.225 -2.901 -1.623
DR7 HBA1 H H 0.000 -7.646 -3.748 -1.247
DR7 HBA2 H H 0.000 -7.911 -2.672 -2.644
DR7 CBO C CR6 0.000 -9.692 -3.249 -1.613
DR7 CAU C CR16 0.000 -10.185 -4.135 -0.674
DR7 HAU H H 0.000 -9.517 -4.582 0.051
DR7 CAQ C CR16 0.000 -11.531 -4.450 -0.661
DR7 HAQ H H 0.000 -11.919 -5.138 0.080
DR7 CAN C CR16 0.000 -12.382 -3.886 -1.593
DR7 HAN H H 0.000 -13.436 -4.135 -1.585
DR7 CAP C CR16 0.000 -11.887 -3.004 -2.536
DR7 HAP H H 0.000 -12.554 -2.562 -3.267
DR7 CAT C CR16 0.000 -10.541 -2.686 -2.546
DR7 HAT H H 0.000 -10.154 -1.996 -3.285
DR7 NBG N NH1 0.000 -8.662 -0.517 -1.302
DR7 HBG H H 0.000 -8.154 0.121 -1.899
DR7 C C C 0.000 -9.963 -0.295 -1.031
DR7 O O O 0.000 -10.546 -1.000 -0.234
DR7 CA C CH1 0.000 -10.695 0.829 -1.718
DR7 HA H H 0.000 -10.310 0.946 -2.741
DR7 CB C CT 0.000 -10.478 2.129 -0.942
DR7 CG1 C CH3 0.000 -11.302 3.249 -1.581
DR7 HG13 H H 0.000 -11.153 4.149 -1.043
DR7 HG12 H H 0.000 -10.996 3.385 -2.586
DR7 HG11 H H 0.000 -12.329 2.991 -1.557
DR7 CG2 C CH3 0.000 -8.995 2.503 -0.977
DR7 HG23 H H 0.000 -8.857 3.448 -0.519
DR7 HG22 H H 0.000 -8.432 1.773 -0.454
DR7 HG21 H H 0.000 -8.664 2.548 -1.983
DR7 CAE C CH3 0.000 -10.921 1.935 0.510
DR7 HAE3 H H 0.000 -10.771 2.835 1.049
DR7 HAE2 H H 0.000 -11.948 1.677 0.536
DR7 HAE1 H H 0.000 -10.351 1.160 0.954
DR7 N N NH1 0.000 -12.127 0.522 -1.767
DR7 HN H H 0.000 -12.533 -0.101 -1.084
DR7 CBK C C 0.000 -12.901 1.071 -2.724
DR7 OAI O O 0.000 -12.412 1.821 -3.546
DR7 OBI O O2 0.000 -14.217 0.789 -2.769
DR7 CAA C CH3 0.000 -15.051 1.381 -3.799
DR7 HAA3 H H 0.000 -14.698 1.093 -4.757
DR7 HAA2 H H 0.000 -16.053 1.051 -3.683
DR7 HAA1 H H 0.000 -15.022 2.439 -3.721
DR7 CBB C CH2 0.000 -4.638 1.104 1.402
DR7 HBB1 H H 0.000 -4.982 0.942 2.426
DR7 HBB2 H H 0.000 -5.220 1.909 0.947
DR7 CBP C CR6 0.000 -3.179 1.481 1.413
DR7 CAX C CR16 0.000 -2.349 0.991 2.405
DR7 HAX H H 0.000 -2.750 0.341 3.174
DR7 CAZ C CR16 0.000 -1.011 1.328 2.418
DR7 HAZ H H 0.000 -0.360 0.937 3.190
DR7 CBQ C CR6 0.000 -0.498 2.173 1.435
DR7 CAY C CR16 0.000 -1.341 2.669 0.442
DR7 HAY H H 0.000 -0.949 3.327 -0.324
DR7 CAW C CR16 0.000 -2.676 2.321 0.436
DR7 HAW H H 0.000 -3.332 2.706 -0.335
DR7 CBR C CR6 0.000 0.938 2.543 1.447
DR7 NBD N NRD6 0.000 1.609 2.611 0.304
DR7 CAS C CR16 0.000 2.884 2.942 0.270
DR7 HAS H H 0.000 3.397 2.996 -0.682
DR7 CAO C CR16 0.000 3.576 3.221 1.435
DR7 HAO H H 0.000 4.625 3.488 1.397
DR7 CAR C CR16 0.000 2.914 3.155 2.652
DR7 HAR H H 0.000 3.434 3.369 3.577
DR7 CAV C CR16 0.000 1.573 2.812 2.657
DR7 HAV H H 0.000 1.025 2.752 3.590
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
DR7 OAJ n/a CBL START
DR7 CBL OAJ NBF .
DR7 OBJ CBL CAB .
DR7 CAB OBJ HAB1 .
DR7 HAB3 CAB . .
DR7 HAB2 CAB . .
DR7 HAB1 CAB . .
DR7 NBF CBL CBV .
DR7 HBF NBF . .
DR7 CBV NBF CBN .
DR7 HBV CBV . .
DR7 CBY CBV CAH .
DR7 CAG CBY HAG1 .
DR7 HAG3 CAG . .
DR7 HAG2 CAG . .
DR7 HAG1 CAG . .
DR7 CAF CBY HAF1 .
DR7 HAF3 CAF . .
DR7 HAF2 CAF . .
DR7 HAF1 CAF . .
DR7 CAH CBY HAH1 .
DR7 HAH3 CAH . .
DR7 HAH2 CAH . .
DR7 HAH1 CAH . .
DR7 CBN CBV NBH .
DR7 OAL CBN . .
DR7 NBH CBN NBW .
DR7 HBH NBH . .
DR7 NBW NBH CBB .
DR7 CBC NBW CBS .
DR7 HBC1 CBC . .
DR7 HBC2 CBC . .
DR7 CBS CBC CBT .
DR7 HBS CBS . .
DR7 OAM CBS HAM .
DR7 HAM OAM . .
DR7 CBT CBS NBG .
DR7 HBT CBT . .
DR7 CBA CBT CBO .
DR7 HBA1 CBA . .
DR7 HBA2 CBA . .
DR7 CBO CBA CAU .
DR7 CAU CBO CAQ .
DR7 HAU CAU . .
DR7 CAQ CAU CAN .
DR7 HAQ CAQ . .
DR7 CAN CAQ CAP .
DR7 HAN CAN . .
DR7 CAP CAN CAT .
DR7 HAP CAP . .
DR7 CAT CAP HAT .
DR7 HAT CAT . .
DR7 NBG CBT C .
DR7 HBG NBG . .
DR7 C NBG CA .
DR7 O C . .
DR7 CA C N .
DR7 HA CA . .
DR7 CB CA CAE .
DR7 CG1 CB HG11 .
DR7 HG13 CG1 . .
DR7 HG12 CG1 . .
DR7 HG11 CG1 . .
DR7 CG2 CB HG21 .
DR7 HG23 CG2 . .
DR7 HG22 CG2 . .
DR7 HG21 CG2 . .
DR7 CAE CB HAE1 .
DR7 HAE3 CAE . .
DR7 HAE2 CAE . .
DR7 HAE1 CAE . .
DR7 N CA CBK .
DR7 HN N . .
DR7 CBK N OBI .
DR7 OAI CBK . .
DR7 OBI CBK CAA .
DR7 CAA OBI HAA1 .
DR7 HAA3 CAA . .
DR7 HAA2 CAA . .
DR7 HAA1 CAA . .
DR7 CBB NBW CBP .
DR7 HBB1 CBB . .
DR7 HBB2 CBB . .
DR7 CBP CBB CAX .
DR7 CAX CBP CAZ .
DR7 HAX CAX . .
DR7 CAZ CAX CBQ .
DR7 HAZ CAZ . .
DR7 CBQ CAZ CBR .
DR7 CAY CBQ CAW .
DR7 HAY CAY . .
DR7 CAW CAY HAW .
DR7 HAW CAW . .
DR7 CBR CBQ NBD .
DR7 NBD CBR CAS .
DR7 CAS NBD CAO .
DR7 HAS CAS . .
DR7 CAO CAS CAR .
DR7 HAO CAO . .
DR7 CAR CAO CAV .
DR7 HAR CAR . .
DR7 CAV CAR HAV .
DR7 HAV CAV . END
DR7 CBO CAT . ADD
DR7 CBP CAW . ADD
DR7 CBR CAV . 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
DR7 CAA OBI single 1.426 0.020
DR7 HAA1 CAA single 1.059 0.020
DR7 HAA2 CAA single 1.059 0.020
DR7 HAA3 CAA single 1.059 0.020
DR7 OBI CBK single 1.454 0.020
DR7 OAI CBK double 1.220 0.020
DR7 CBK N single 1.330 0.020
DR7 N CA single 1.450 0.020
DR7 HN N single 1.010 0.020
DR7 CB CA single 1.524 0.020
DR7 CA C single 1.500 0.020
DR7 HA CA single 1.099 0.020
DR7 CAE CB single 1.524 0.020
DR7 CG2 CB single 1.524 0.020
DR7 CG1 CB single 1.524 0.020
DR7 HAE1 CAE single 1.059 0.020
DR7 HAE2 CAE single 1.059 0.020
DR7 HAE3 CAE single 1.059 0.020
DR7 HG21 CG2 single 1.059 0.020
DR7 HG22 CG2 single 1.059 0.020
DR7 HG23 CG2 single 1.059 0.020
DR7 HG11 CG1 single 1.059 0.020
DR7 HG12 CG1 single 1.059 0.020
DR7 HG13 CG1 single 1.059 0.020
DR7 O C double 1.220 0.020
DR7 C NBG single 1.330 0.020
DR7 NBG CBT single 1.450 0.020
DR7 HBG NBG single 1.010 0.020
DR7 CBA CBT single 1.524 0.020
DR7 CBT CBS single 1.524 0.020
DR7 HBT CBT single 1.099 0.020
DR7 CBO CBA single 1.511 0.020
DR7 HBA1 CBA single 1.092 0.020
DR7 HBA2 CBA single 1.092 0.020
DR7 CBO CAT double 1.390 0.020
DR7 CAU CBO single 1.390 0.020
DR7 CAT CAP single 1.390 0.020
DR7 HAT CAT single 1.083 0.020
DR7 CAP CAN double 1.390 0.020
DR7 HAP CAP single 1.083 0.020
DR7 CAN CAQ single 1.390 0.020
DR7 HAN CAN single 1.083 0.020
DR7 CAQ CAU double 1.390 0.020
DR7 HAQ CAQ single 1.083 0.020
DR7 HAU CAU single 1.083 0.020
DR7 OAM CBS single 1.432 0.020
DR7 CBS CBC single 1.524 0.020
DR7 HBS CBS single 1.099 0.020
DR7 HAM OAM single 0.967 0.020
DR7 CBC NBW single 1.469 0.020
DR7 HBC1 CBC single 1.092 0.020
DR7 HBC2 CBC single 1.092 0.020
DR7 NBW NBH single 1.410 0.020
DR7 CBB NBW single 1.469 0.020
DR7 NBH CBN single 1.330 0.020
DR7 HBH NBH single 1.010 0.020
DR7 OAL CBN double 1.220 0.020
DR7 CBN CBV single 1.500 0.020
DR7 CBY CBV single 1.524 0.020
DR7 CBV NBF single 1.450 0.020
DR7 HBV CBV single 1.099 0.020
DR7 CAH CBY single 1.524 0.020
DR7 CAF CBY single 1.524 0.020
DR7 CAG CBY single 1.524 0.020
DR7 HAH1 CAH single 1.059 0.020
DR7 HAH2 CAH single 1.059 0.020
DR7 HAH3 CAH single 1.059 0.020
DR7 HAF1 CAF single 1.059 0.020
DR7 HAF2 CAF single 1.059 0.020
DR7 HAF3 CAF single 1.059 0.020
DR7 HAG1 CAG single 1.059 0.020
DR7 HAG2 CAG single 1.059 0.020
DR7 HAG3 CAG single 1.059 0.020
DR7 NBF CBL single 1.330 0.020
DR7 HBF NBF single 1.010 0.020
DR7 CBL OAJ double 1.220 0.020
DR7 OBJ CBL single 1.454 0.020
DR7 CAB OBJ single 1.426 0.020
DR7 HAB1 CAB single 1.059 0.020
DR7 HAB2 CAB single 1.059 0.020
DR7 HAB3 CAB single 1.059 0.020
DR7 CBP CBB single 1.511 0.020
DR7 HBB1 CBB single 1.092 0.020
DR7 HBB2 CBB single 1.092 0.020
DR7 CBP CAW single 1.390 0.020
DR7 CAX CBP double 1.390 0.020
DR7 CAW CAY double 1.390 0.020
DR7 HAW CAW single 1.083 0.020
DR7 CAY CBQ single 1.390 0.020
DR7 HAY CAY single 1.083 0.020
DR7 CAZ CAX single 1.390 0.020
DR7 HAX CAX single 1.083 0.020
DR7 CBQ CAZ double 1.390 0.020
DR7 HAZ CAZ single 1.083 0.020
DR7 CBR CBQ single 1.487 0.020
DR7 CBR CAV single 1.390 0.020
DR7 NBD CBR double 1.350 0.020
DR7 CAV CAR double 1.390 0.020
DR7 HAV CAV single 1.083 0.020
DR7 CAR CAO single 1.390 0.020
DR7 HAR CAR single 1.083 0.020
DR7 CAO CAS double 1.390 0.020
DR7 HAO CAO single 1.083 0.020
DR7 CAS NBD single 1.337 0.020
DR7 HAS CAS 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
DR7 OAJ CBL OBJ 119.000 3.000
DR7 OAJ CBL NBF 123.000 3.000
DR7 OBJ CBL NBF 118.000 3.000
DR7 CBL OBJ CAB 120.000 3.000
DR7 OBJ CAB HAB3 109.470 3.000
DR7 OBJ CAB HAB2 109.470 3.000
DR7 OBJ CAB HAB1 109.470 3.000
DR7 HAB3 CAB HAB2 109.470 3.000
DR7 HAB3 CAB HAB1 109.470 3.000
DR7 HAB2 CAB HAB1 109.470 3.000
DR7 CBL NBF HBF 120.000 3.000
DR7 CBL NBF CBV 121.500 3.000
DR7 HBF NBF CBV 118.500 3.000
DR7 NBF CBV HBV 108.550 3.000
DR7 NBF CBV CBY 110.000 3.000
DR7 NBF CBV CBN 111.600 3.000
DR7 HBV CBV CBY 108.340 3.000
DR7 HBV CBV CBN 108.810 3.000
DR7 CBY CBV CBN 109.470 3.000
DR7 CBV CBY CAG 111.000 3.000
DR7 CBV CBY CAF 111.000 3.000
DR7 CBV CBY CAH 111.000 3.000
DR7 CAG CBY CAF 111.000 3.000
DR7 CAG CBY CAH 111.000 3.000
DR7 CAF CBY CAH 111.000 3.000
DR7 CBY CAG HAG3 109.470 3.000
DR7 CBY CAG HAG2 109.470 3.000
DR7 CBY CAG HAG1 109.470 3.000
DR7 HAG3 CAG HAG2 109.470 3.000
DR7 HAG3 CAG HAG1 109.470 3.000
DR7 HAG2 CAG HAG1 109.470 3.000
DR7 CBY CAF HAF3 109.470 3.000
DR7 CBY CAF HAF2 109.470 3.000
DR7 CBY CAF HAF1 109.470 3.000
DR7 HAF3 CAF HAF2 109.470 3.000
DR7 HAF3 CAF HAF1 109.470 3.000
DR7 HAF2 CAF HAF1 109.470 3.000
DR7 CBY CAH HAH3 109.470 3.000
DR7 CBY CAH HAH2 109.470 3.000
DR7 CBY CAH HAH1 109.470 3.000
DR7 HAH3 CAH HAH2 109.470 3.000
DR7 HAH3 CAH HAH1 109.470 3.000
DR7 HAH2 CAH HAH1 109.470 3.000
DR7 CBV CBN OAL 120.500 3.000
DR7 CBV CBN NBH 116.500 3.000
DR7 OAL CBN NBH 123.000 3.000
DR7 CBN NBH HBH 120.000 3.000
DR7 CBN NBH NBW 120.000 3.000
DR7 HBH NBH NBW 120.000 3.000
DR7 NBH NBW CBC 109.500 3.000
DR7 NBH NBW CBB 109.500 3.000
DR7 CBC NBW CBB 109.470 3.000
DR7 NBW CBC HBC1 109.470 3.000
DR7 NBW CBC HBC2 109.470 3.000
DR7 NBW CBC CBS 109.500 3.000
DR7 HBC1 CBC HBC2 107.900 3.000
DR7 HBC1 CBC CBS 109.470 3.000
DR7 HBC2 CBC CBS 109.470 3.000
DR7 CBC CBS HBS 108.340 3.000
DR7 CBC CBS OAM 109.470 3.000
DR7 CBC CBS CBT 111.000 3.000
DR7 HBS CBS OAM 109.470 3.000
DR7 HBS CBS CBT 108.340 3.000
DR7 OAM CBS CBT 109.470 3.000
DR7 CBS OAM HAM 109.470 3.000
DR7 CBS CBT HBT 108.340 3.000
DR7 CBS CBT CBA 111.000 3.000
DR7 CBS CBT NBG 110.000 3.000
DR7 HBT CBT CBA 108.340 3.000
DR7 HBT CBT NBG 108.550 3.000
DR7 CBA CBT NBG 110.000 3.000
DR7 CBT CBA HBA1 109.470 3.000
DR7 CBT CBA HBA2 109.470 3.000
DR7 CBT CBA CBO 109.470 3.000
DR7 HBA1 CBA HBA2 107.900 3.000
DR7 HBA1 CBA CBO 109.470 3.000
DR7 HBA2 CBA CBO 109.470 3.000
DR7 CBA CBO CAU 120.000 3.000
DR7 CBA CBO CAT 120.000 3.000
DR7 CAU CBO CAT 120.000 3.000
DR7 CBO CAU HAU 120.000 3.000
DR7 CBO CAU CAQ 120.000 3.000
DR7 HAU CAU CAQ 120.000 3.000
DR7 CAU CAQ HAQ 120.000 3.000
DR7 CAU CAQ CAN 120.000 3.000
DR7 HAQ CAQ CAN 120.000 3.000
DR7 CAQ CAN HAN 120.000 3.000
DR7 CAQ CAN CAP 120.000 3.000
DR7 HAN CAN CAP 120.000 3.000
DR7 CAN CAP HAP 120.000 3.000
DR7 CAN CAP CAT 120.000 3.000
DR7 HAP CAP CAT 120.000 3.000
DR7 CAP CAT HAT 120.000 3.000
DR7 CAP CAT CBO 120.000 3.000
DR7 HAT CAT CBO 120.000 3.000
DR7 CBT NBG HBG 118.500 3.000
DR7 CBT NBG C 121.500 3.000
DR7 HBG NBG C 120.000 3.000
DR7 NBG C O 123.000 3.000
DR7 NBG C CA 116.500 3.000
DR7 O C CA 120.500 3.000
DR7 C CA HA 108.810 3.000
DR7 C CA CB 109.470 3.000
DR7 C CA N 111.600 3.000
DR7 HA CA CB 108.340 3.000
DR7 HA CA N 108.550 3.000
DR7 CB CA N 110.000 3.000
DR7 CA CB CG1 111.000 3.000
DR7 CA CB CG2 111.000 3.000
DR7 CA CB CAE 111.000 3.000
DR7 CG1 CB CG2 111.000 3.000
DR7 CG1 CB CAE 111.000 3.000
DR7 CG2 CB CAE 111.000 3.000
DR7 CB CG1 HG13 109.470 3.000
DR7 CB CG1 HG12 109.470 3.000
DR7 CB CG1 HG11 109.470 3.000
DR7 HG13 CG1 HG12 109.470 3.000
DR7 HG13 CG1 HG11 109.470 3.000
DR7 HG12 CG1 HG11 109.470 3.000
DR7 CB CG2 HG23 109.470 3.000
DR7 CB CG2 HG22 109.470 3.000
DR7 CB CG2 HG21 109.470 3.000
DR7 HG23 CG2 HG22 109.470 3.000
DR7 HG23 CG2 HG21 109.470 3.000
DR7 HG22 CG2 HG21 109.470 3.000
DR7 CB CAE HAE3 109.470 3.000
DR7 CB CAE HAE2 109.470 3.000
DR7 CB CAE HAE1 109.470 3.000
DR7 HAE3 CAE HAE2 109.470 3.000
DR7 HAE3 CAE HAE1 109.470 3.000
DR7 HAE2 CAE HAE1 109.470 3.000
DR7 CA N HN 118.500 3.000
DR7 CA N CBK 121.500 3.000
DR7 HN N CBK 120.000 3.000
DR7 N CBK OAI 123.000 3.000
DR7 N CBK OBI 118.000 3.000
DR7 OAI CBK OBI 119.000 3.000
DR7 CBK OBI CAA 120.000 3.000
DR7 OBI CAA HAA3 109.470 3.000
DR7 OBI CAA HAA2 109.470 3.000
DR7 OBI CAA HAA1 109.470 3.000
DR7 HAA3 CAA HAA2 109.470 3.000
DR7 HAA3 CAA HAA1 109.470 3.000
DR7 HAA2 CAA HAA1 109.470 3.000
DR7 NBW CBB HBB1 109.470 3.000
DR7 NBW CBB HBB2 109.470 3.000
DR7 NBW CBB CBP 109.500 3.000
DR7 HBB1 CBB HBB2 107.900 3.000
DR7 HBB1 CBB CBP 109.470 3.000
DR7 HBB2 CBB CBP 109.470 3.000
DR7 CBB CBP CAX 120.000 3.000
DR7 CBB CBP CAW 120.000 3.000
DR7 CAX CBP CAW 120.000 3.000
DR7 CBP CAX HAX 120.000 3.000
DR7 CBP CAX CAZ 120.000 3.000
DR7 HAX CAX CAZ 120.000 3.000
DR7 CAX CAZ HAZ 120.000 3.000
DR7 CAX CAZ CBQ 120.000 3.000
DR7 HAZ CAZ CBQ 120.000 3.000
DR7 CAZ CBQ CAY 120.000 3.000
DR7 CAZ CBQ CBR 120.000 3.000
DR7 CAY CBQ CBR 120.000 3.000
DR7 CBQ CAY HAY 120.000 3.000
DR7 CBQ CAY CAW 120.000 3.000
DR7 HAY CAY CAW 120.000 3.000
DR7 CAY CAW HAW 120.000 3.000
DR7 CAY CAW CBP 120.000 3.000
DR7 HAW CAW CBP 120.000 3.000
DR7 CBQ CBR NBD 120.000 3.000
DR7 CBQ CBR CAV 120.000 3.000
DR7 NBD CBR CAV 120.000 3.000
DR7 CBR NBD CAS 120.000 3.000
DR7 NBD CAS HAS 120.000 3.000
DR7 NBD CAS CAO 120.000 3.000
DR7 HAS CAS CAO 120.000 3.000
DR7 CAS CAO HAO 120.000 3.000
DR7 CAS CAO CAR 120.000 3.000
DR7 HAO CAO CAR 120.000 3.000
DR7 CAO CAR HAR 120.000 3.000
DR7 CAO CAR CAV 120.000 3.000
DR7 HAR CAR CAV 120.000 3.000
DR7 CAR CAV HAV 120.000 3.000
DR7 CAR CAV CBR 120.000 3.000
DR7 HAV CAV CBR 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
DR7 var_1 OAJ CBL OBJ CAB -0.004 20.000 1
DR7 var_2 CBL OBJ CAB HAB1 -60.001 20.000 1
DR7 CONST_1 OAJ CBL NBF CBV 0.000 0.000 0
DR7 var_3 CBL NBF CBV CBN -154.995 20.000 3
DR7 var_4 NBF CBV CBY CAH -172.091 20.000 1
DR7 var_5 CBV CBY CAG HAG1 65.019 20.000 1
DR7 var_6 CBV CBY CAF HAF1 59.957 20.000 1
DR7 var_7 CBV CBY CAH HAH1 56.155 20.000 1
DR7 var_8 NBF CBV CBN NBH 156.925 20.000 3
DR7 CONST_2 CBV CBN NBH NBW 0.000 0.000 0
DR7 var_9 CBN NBH NBW CBB -94.465 20.000 1
DR7 var_10 NBH NBW CBC CBS -69.909 20.000 1
DR7 var_11 NBW CBC CBS CBT 165.202 20.000 3
DR7 var_12 CBC CBS OAM HAM -60.038 20.000 1
DR7 var_13 CBC CBS CBT NBG 60.043 20.000 3
DR7 var_14 CBS CBT CBA CBO 175.031 20.000 3
DR7 var_15 CBT CBA CBO CAU -90.270 20.000 2
DR7 CONST_3 CBA CBO CAT CAP 180.000 0.000 0
DR7 CONST_4 CBA CBO CAU CAQ 180.000 0.000 0
DR7 CONST_5 CBO CAU CAQ CAN 0.000 0.000 0
DR7 CONST_6 CAU CAQ CAN CAP 0.000 0.000 0
DR7 CONST_7 CAQ CAN CAP CAT 0.000 0.000 0
DR7 CONST_8 CAN CAP CAT CBO 0.000 0.000 0
DR7 var_16 CBS CBT NBG C -155.002 20.000 3
DR7 CONST_9 CBT NBG C CA 180.000 0.000 0
DR7 var_17 NBG C CA N 154.292 20.000 3
DR7 var_18 C CA CB CAE -55.977 20.000 1
DR7 var_19 CA CB CG1 HG11 59.949 20.000 1
DR7 var_20 CA CB CG2 HG21 54.712 20.000 1
DR7 var_21 CA CB CAE HAE1 59.989 20.000 1
DR7 var_22 C CA N CBK -154.978 20.000 3
DR7 CONST_10 CA N CBK OBI 180.000 0.000 0
DR7 var_23 N CBK OBI CAA 179.977 20.000 1
DR7 var_24 CBK OBI CAA HAA1 -59.996 20.000 1
DR7 var_25 NBH NBW CBB CBP 85.663 20.000 1
DR7 var_26 NBW CBB CBP CAX -89.294 20.000 2
DR7 CONST_11 CBB CBP CAW CAY 180.000 0.000 0
DR7 CONST_12 CBB CBP CAX CAZ 180.000 0.000 0
DR7 CONST_13 CBP CAX CAZ CBQ 0.000 0.000 0
DR7 CONST_14 CAX CAZ CBQ CBR 180.000 0.000 0
DR7 CONST_15 CAZ CBQ CAY CAW 0.000 0.000 0
DR7 CONST_16 CBQ CAY CAW CBP 0.000 0.000 0
DR7 CONST_17 CAZ CBQ CBR NBD 180.000 0.000 0
DR7 CONST_18 CBQ CBR CAV CAR 180.000 0.000 0
DR7 CONST_19 CBQ CBR NBD CAS 180.000 0.000 0
DR7 CONST_20 CBR NBD CAS CAO 0.000 0.000 0
DR7 CONST_21 NBD CAS CAO CAR 0.000 0.000 0
DR7 CONST_22 CAS CAO CAR CAV 0.000 0.000 0
DR7 CONST_23 CAO CAR CAV CBR 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
DR7 chir_01 CA N CB C negativ
DR7 chir_02 CB CA CAE CG2 negativ
DR7 chir_03 CBT NBG CBA CBS negativ
DR7 chir_04 CBS CBT OAM CBC negativ
DR7 chir_05 NBW CBC NBH CBB positiv
DR7 chir_06 CBV CBN CBY NBF positiv
DR7 chir_07 CBY CBV CAH CAF 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
DR7 plan-1 CBK 0.020
DR7 plan-1 OBI 0.020
DR7 plan-1 OAI 0.020
DR7 plan-1 N 0.020
DR7 plan-1 HN 0.020
DR7 plan-2 N 0.020
DR7 plan-2 CBK 0.020
DR7 plan-2 CA 0.020
DR7 plan-2 HN 0.020
DR7 plan-3 C 0.020
DR7 plan-3 CA 0.020
DR7 plan-3 O 0.020
DR7 plan-3 NBG 0.020
DR7 plan-3 HBG 0.020
DR7 plan-4 NBG 0.020
DR7 plan-4 C 0.020
DR7 plan-4 CBT 0.020
DR7 plan-4 HBG 0.020
DR7 plan-5 CBO 0.020
DR7 plan-5 CBA 0.020
DR7 plan-5 CAT 0.020
DR7 plan-5 CAU 0.020
DR7 plan-5 CAP 0.020
DR7 plan-5 CAN 0.020
DR7 plan-5 CAQ 0.020
DR7 plan-5 HAT 0.020
DR7 plan-5 HAP 0.020
DR7 plan-5 HAN 0.020
DR7 plan-5 HAQ 0.020
DR7 plan-5 HAU 0.020
DR7 plan-6 NBH 0.020
DR7 plan-6 NBW 0.020
DR7 plan-6 CBN 0.020
DR7 plan-6 HBH 0.020
DR7 plan-7 CBN 0.020
DR7 plan-7 NBH 0.020
DR7 plan-7 OAL 0.020
DR7 plan-7 CBV 0.020
DR7 plan-7 HBH 0.020
DR7 plan-8 NBF 0.020
DR7 plan-8 CBV 0.020
DR7 plan-8 CBL 0.020
DR7 plan-8 HBF 0.020
DR7 plan-9 CBL 0.020
DR7 plan-9 NBF 0.020
DR7 plan-9 OAJ 0.020
DR7 plan-9 OBJ 0.020
DR7 plan-9 HBF 0.020
DR7 plan-10 CBP 0.020
DR7 plan-10 CBB 0.020
DR7 plan-10 CAW 0.020
DR7 plan-10 CAX 0.020
DR7 plan-10 CAY 0.020
DR7 plan-10 CAZ 0.020
DR7 plan-10 CBQ 0.020
DR7 plan-10 HAW 0.020
DR7 plan-10 HAY 0.020
DR7 plan-10 HAX 0.020
DR7 plan-10 HAZ 0.020
DR7 plan-10 CBR 0.020
DR7 plan-11 CBR 0.020
DR7 plan-11 CBQ 0.020
DR7 plan-11 CAV 0.020
DR7 plan-11 NBD 0.020
DR7 plan-11 CAR 0.020
DR7 plan-11 CAO 0.020
DR7 plan-11 CAS 0.020
DR7 plan-11 HAV 0.020
DR7 plan-11 HAR 0.020
DR7 plan-11 HAO 0.020
DR7 plan-11 HAS 0.020
# ------------------------------------------------------
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