# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 15:27:34 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: (3S,4S)-N-butyl-3-hydroxy-6-methyl-4-{[N-(naphthalen-2-ylacetyl)-L-isoleucyl]amino}heptanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 OPQ  OPQ  (3S,4S)-N-butyl-3-hydroxy-6-methyl-4-{[N-(naphthalen-2-ylacetyl)-L-isoleucyl]amino}heptanamide  ligand  82  37  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OPQ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 OPQ  C1   C  CH3   0  -0.661   5.3274  -0.5471    7.7152
 OPQ  C2   C  CH2   0  -0.422   3.9248  -0.0151    7.9733
 OPQ  C3   C  CH2   0  -0.469   3.0908   0.0598    6.7013
 OPQ  C4   C  CH2   0  -0.238   1.6897   0.5930    6.9536
 OPQ  N5   N  NH1   0  -0.646   0.9598   0.6886    5.7059
 OPQ  C6   C  C     0   0.570  -0.3628   0.8957    5.6268
 OPQ  O7   O  O     0  -0.504  -1.0821   0.9789    6.6131
 OPQ  C8   C  CH2   0  -0.628  -0.9141   1.0179    4.2223
 OPQ  C9   C  CH1   0   0.057  -2.0669   0.0458    3.9914
 OPQ  O11  O  OH1   0  -0.657  -1.6955  -1.2736    4.3226
 OPQ  C12  C  CH1   0  -0.118  -2.6164   0.1489    2.5588
 OPQ  C14  C  CH2   0  -0.415  -3.9134  -0.6392    2.3931
 OPQ  C1A  C  CH1   0  -0.233  -4.5303  -0.5898    0.9942
 OPQ  C15  C  CH3   0  -0.650  -5.7756  -1.4703    0.9501
 OPQ  C16  C  CH3   0  -0.663  -4.8642   0.8319    0.5538
 OPQ  N17  N  NH1   0  -0.651  -1.6247  -0.3083    1.6007
 OPQ  C18  C  C     0   0.566  -0.9035   0.4871    0.7891
 OPQ  O19  O  O     0  -0.478  -0.9934   1.7038    0.7700
 OPQ  C20  C  CH1   0  -0.221   0.0976  -0.2708   -0.0825
 OPQ  N22  N  NH1   0  -0.633   0.5355   0.5740   -1.1609
 OPQ  C23  C  C     0   0.569   0.5784   0.1855   -2.4490
 OPQ  O24  O  O     0  -0.479   0.2221  -0.9149   -2.8359
 OPQ  C25  C  CH2   0  -0.699   1.1575   1.2279   -3.3938
 OPQ  C26  C  CR6   0   0.160   0.7317   1.0022   -4.8119
 OPQ  C27  C  CR16  0  -0.289  -0.5407   1.4505   -5.2403
 OPQ  C28  C  CR16  0  -0.301  -0.9683   1.2395   -6.5207
 OPQ  C29  C  CR66  0   0.098  -0.1478   0.5643   -7.4553
 OPQ  C30  C  CR16  0  -0.310  -0.5588   0.3288   -8.7880
 OPQ  C31  C  CR16  0  -0.260   0.2617  -0.3278   -9.6649
 OPQ  C32  C  CR16  0  -0.258   1.5327  -0.7776   -9.2483
 OPQ  C33  C  CR16  0  -0.315   1.9569  -0.5608   -7.9654
 OPQ  C34  C  CR66  0   0.136   1.1303   0.1141   -7.0363
 OPQ  C35  C  CR16  0  -0.385   1.5402   0.3490   -5.7029
 OPQ  C36  C  CH1   0  -0.218   1.2686  -0.8118    0.7723
 OPQ  C37  C  CH3   0  -0.663   2.1635  -1.7185   -0.0654
 OPQ  C38  C  CH2   0  -0.444   2.0654   0.3049    1.4510
 OPQ  C39  C  CH3   0  -0.684   3.0315  -0.2068    2.5128
 OPQ  H40  H  HCH3  0   0.230   5.9114  -0.5934    8.6346
 OPQ  H41  H  HCH3  0   0.218   5.2960  -1.5528    7.2924
 OPQ  H42  H  HCH3  0   0.219   5.8664   0.0898    7.0115
 OPQ  H43  H  HCH2  0   0.220   3.4182  -0.6523    8.7040
 OPQ  H44  H  HCH2  0   0.219   3.9867   0.9790    8.4258
 OPQ  H45  H  HCH2  0   0.225   3.6000   0.7019    5.9733
 OPQ  H46  H  HCH2  0   0.230   3.0223  -0.9345    6.2485
 OPQ  H47  H  HCH2  0   0.237   1.1533  -0.0725    7.6328
 OPQ  H48  H  HCH2  0   0.230   1.7439   1.5722    7.4411
 OPQ  H49  H  HNH1  0   0.394   1.5044   0.7199    4.8595
 OPQ  H50  H  HCH2  0   0.283  -1.2680   2.0421    4.0793
 OPQ  H51  H  HCH2  0   0.241  -0.1300   0.8583    3.4786
 OPQ  H10  H  HCH1  0   0.248  -2.8792   0.3059    4.6752
 OPQ  H52  H  HOH1  0   0.434  -0.9337  -1.5280    3.7902
 OPQ  H13  H  HCH1  0   0.262  -2.8044   1.2047    2.3572
 OPQ  H53  H  HCH2  0   0.232  -3.7358  -1.6835    2.6703
 OPQ  H54  H  HCH2  0   0.230  -4.6377  -0.2498    3.1164
 OPQ  H55  H  HCH1  0   0.216  -3.8067  -1.0047    0.2842
 OPQ  H56  H  HCH3  0   0.226  -6.2076  -1.4926   -0.0519
 OPQ  H57  H  HCH3  0   0.224  -5.5492  -2.4990    1.2365
 OPQ  H58  H  HCH3  0   0.213  -6.5444  -1.0978    1.6316
 OPQ  H59  H  HCH3  0   0.215  -5.5518   1.3076    1.2578
 OPQ  H60  H  HCH3  0   0.229  -3.9784   1.4628    0.4751
 OPQ  H61  H  HCH3  0   0.228  -5.3452   0.8290   -0.4258
 OPQ  H62  H  HNH1  0   0.403  -1.5628  -1.3042    1.4485
 OPQ  H21  H  HCH1  0   0.290  -0.4118  -1.1302   -0.5252
 OPQ  H63  H  HNH1  0   0.401   0.8006   1.5199   -0.9351
 OPQ  H64  H  HCH2  0   0.284   0.8826   2.2319   -3.0612
 OPQ  H65  H  HCH2  0   0.301   2.2464   1.1657   -3.3094
 OPQ  H66  H  HCR6  0   0.253  -1.1801   1.9753   -4.5401
 OPQ  H67  H  HCR6  0   0.254  -1.9440   1.5914   -6.8337
 OPQ  H68  H  HCR6  0   0.255  -1.5343   0.6775   -9.1051
 OPQ  H69  H  HCR6  0   0.257  -0.0602  -0.5042  -10.6830
 OPQ  H70  H  HCR6  0   0.258   2.1724  -1.2964   -9.9504
 OPQ  H71  H  HCR6  0   0.254   2.9334  -0.9058   -7.6471
 OPQ  H72  H  HCR6  0   0.249   2.5187  -0.0012   -5.3926
 OPQ  H73  H  HCH1  0   0.223   0.8143  -1.4267    1.5586
 OPQ  H74  H  HCH3  0   0.223   2.7057  -1.1508   -0.8236
 OPQ  H75  H  HCH3  0   0.241   2.9020  -2.2203    0.5587
 OPQ  H76  H  HCH3  0   0.235   1.5836  -2.4910   -0.5707
 OPQ  H77  H  HCH2  0   0.233   2.6187   0.8721    0.6966
 OPQ  H78  H  HCH2  0   0.232   1.3870   1.0230    1.9207
 OPQ  H79  H  HCH3  0   0.239   3.5229   0.6220    3.0238
 OPQ  H80  H  HCH3  0   0.210   2.5089  -0.8048    3.2641
 OPQ  H81  H  HCH3  0   0.241   3.8137  -0.8368    2.0897

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
_chem_comp_bond.value_dist_neutron
 OPQ  C1   C2   single    1.522  0.020  1.522
 OPQ  C1   H40  single    0.970  0.020  1.090
 OPQ  C1   H41  single    0.970  0.020  1.090
 OPQ  C1   H42  single    0.970  0.020  1.090
 OPQ  C2   C3   single    1.523  0.020  1.523
 OPQ  C2   H43  single    0.970  0.020  1.090
 OPQ  C2   H44  single    0.970  0.020  1.090
 OPQ  C3   C4   single    1.520  0.020  1.520
 OPQ  C3   H45  single    0.970  0.020  1.090
 OPQ  C3   H46  single    0.970  0.020  1.090
 OPQ  C4   N5   single    1.449  0.020  1.449
 OPQ  C4   H47  single    0.970  0.020  1.090
 OPQ  C4   H48  single    0.970  0.020  1.090
 OPQ  N5   C6   single    1.341  0.020  1.341
 OPQ  N5   H49  single    0.860  0.020  1.020
 OPQ  C6   O7   double    1.224  0.020  1.224
 OPQ  C6   C8   single    1.514  0.020  1.514
 OPQ  C8   C9   single    1.526  0.020  1.526
 OPQ  C8   H50  single    0.970  0.020  1.090
 OPQ  C8   H51  single    0.970  0.020  1.090
 OPQ  C9   O11  single    1.410  0.020  1.410
 OPQ  C9   C12  single    1.538  0.020  1.538
 OPQ  C9   H10  single    0.970  0.020  1.090
 OPQ  O11  H52  single    0.850  0.020  0.980
 OPQ  C12  C14  single    1.527  0.020  1.527
 OPQ  C12  N17  single    1.453  0.020  1.453
 OPQ  C12  H13  single    0.970  0.020  1.090
 OPQ  C14  C1A  single    1.530  0.020  1.530
 OPQ  C14  H53  single    0.970  0.020  1.090
 OPQ  C14  H54  single    0.970  0.020  1.090
 OPQ  C1A  C15  single    1.526  0.020  1.526
 OPQ  C1A  C16  single    1.525  0.020  1.525
 OPQ  C1A  H55  single    0.970  0.020  1.090
 OPQ  C15  H56  single    0.970  0.020  1.090
 OPQ  C15  H57  single    0.970  0.020  1.090
 OPQ  C15  H58  single    0.970  0.020  1.090
 OPQ  C16  H59  single    0.970  0.020  1.090
 OPQ  C16  H60  single    0.970  0.020  1.090
 OPQ  C16  H61  single    0.970  0.020  1.090
 OPQ  N17  C18  single    1.346  0.020  1.346
 OPQ  N17  H62  single    0.860  0.020  1.020
 OPQ  C18  O19  double    1.220  0.020  1.220
 OPQ  C18  C20  single    1.528  0.020  1.528
 OPQ  C20  N22  single    1.438  0.020  1.438
 OPQ  C20  C36  single    1.547  0.020  1.547
 OPQ  C20  H21  single    0.970  0.020  1.090
 OPQ  N22  C23  single    1.346  0.020  1.346
 OPQ  N22  H63  single    0.860  0.020  1.020
 OPQ  C23  O24  double    1.220  0.020  1.220
 OPQ  C23  C25  single    1.521  0.020  1.521
 OPQ  C25  C26  single    1.498  0.020  1.498
 OPQ  C25  H64  single    0.970  0.020  1.090
 OPQ  C25  H65  single    0.970  0.020  1.090
 OPQ  C26  C27  aromatic  1.415  0.020  1.415
 OPQ  C26  C35  aromatic  1.369  0.020  1.369
 OPQ  C27  C28  aromatic  1.366  0.020  1.366
 OPQ  C27  H66  single    0.930  0.020  1.080
 OPQ  C28  C29  aromatic  1.415  0.020  1.415
 OPQ  C28  H67  single    0.930  0.020  1.080
 OPQ  C29  C30  aromatic  1.414  0.020  1.414
 OPQ  C29  C34  aromatic  1.418  0.020  1.418
 OPQ  C30  C31  aromatic  1.369  0.020  1.369
 OPQ  C30  H68  single    0.930  0.020  1.080
 OPQ  C31  C32  aromatic  1.411  0.020  1.411
 OPQ  C31  H69  single    0.930  0.020  1.080
 OPQ  C32  C33  aromatic  1.369  0.020  1.369
 OPQ  C32  H70  single    0.930  0.020  1.080
 OPQ  C33  C34  aromatic  1.415  0.020  1.415
 OPQ  C33  H71  single    0.930  0.020  1.080
 OPQ  C34  C35  aromatic  1.415  0.020  1.415
 OPQ  C35  H72  single    0.930  0.020  1.080
 OPQ  C36  C37  single    1.525  0.020  1.525
 OPQ  C36  C38  single    1.531  0.020  1.531
 OPQ  C36  H73  single    0.970  0.020  1.090
 OPQ  C37  H74  single    0.970  0.020  1.090
 OPQ  C37  H75  single    0.970  0.020  1.090
 OPQ  C37  H76  single    0.970  0.020  1.090
 OPQ  C38  C39  single    1.524  0.020  1.524
 OPQ  C38  H77  single    0.970  0.020  1.090
 OPQ  C38  H78  single    0.970  0.020  1.090
 OPQ  C39  H79  single    0.970  0.020  1.090
 OPQ  C39  H80  single    0.970  0.020  1.090
 OPQ  C39  H81  single    0.970  0.020  1.090

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
 OPQ  H42  C1   H41  107.58  3.000
 OPQ  H42  C1   H40  107.70  3.000
 OPQ  H41  C1   H40  107.63  3.000
 OPQ  H42  C1   C2   111.13  3.000
 OPQ  H41  C1   C2   111.18  3.000
 OPQ  H40  C1   C2   111.44  3.000
 OPQ  H44  C2   H43  106.21  3.000
 OPQ  H44  C2   C3   109.37  3.000
 OPQ  H43  C2   C3   109.45  3.000
 OPQ  H44  C2   C1   109.60  3.000
 OPQ  H43  C2   C1   109.66  3.000
 OPQ  C3   C2   C1   112.35  3.000
 OPQ  H46  C3   H45  106.64  3.000
 OPQ  H46  C3   C4   109.24  3.000
 OPQ  H45  C3   C4   109.45  3.000
 OPQ  H46  C3   C2   109.57  3.000
 OPQ  H45  C3   C2   109.22  3.000
 OPQ  C4   C3   C2   112.54  3.000
 OPQ  H48  C4   H47  107.00  3.000
 OPQ  H48  C4   N5   110.44  3.000
 OPQ  H47  C4   N5   109.18  3.000
 OPQ  H48  C4   C3   109.99  3.000
 OPQ  H47  C4   C3   110.02  3.000
 OPQ  N5   C4   C3   110.15  3.000
 OPQ  H49  N5   C6   118.62  3.000
 OPQ  H49  N5   C4   116.97  3.000
 OPQ  C6   N5   C4   123.91  3.000
 OPQ  C8   C6   O7   121.89  3.000
 OPQ  C8   C6   N5   115.24  3.000
 OPQ  O7   C6   N5   122.87  3.000
 OPQ  H51  C8   H50  106.27  3.000
 OPQ  H51  C8   C9   110.26  3.000
 OPQ  H50  C8   C9   109.43  3.000
 OPQ  H51  C8   C6   111.01  3.000
 OPQ  H50  C8   C6   108.36  3.000
 OPQ  C9   C8   C6   111.36  3.000
 OPQ  H10  C9   C12  107.53  3.000
 OPQ  H10  C9   O11  105.75  3.000
 OPQ  C12  C9   O11  112.06  3.000
 OPQ  H10  C9   C8   108.37  3.000
 OPQ  C12  C9   C8   111.61  3.000
 OPQ  O11  C9   C8   111.20  3.000
 OPQ  H52  O11  C9   109.00  3.000
 OPQ  H13  C12  N17  107.47  3.000
 OPQ  H13  C12  C14  109.46  3.000
 OPQ  N17  C12  C14  110.24  3.000
 OPQ  H13  C12  C9   107.37  3.000
 OPQ  N17  C12  C9   110.45  3.000
 OPQ  C14  C12  C9   111.72  3.000
 OPQ  H54  C14  H53  106.21  3.000
 OPQ  H54  C14  C1A  109.01  3.000
 OPQ  H53  C14  C1A  109.13  3.000
 OPQ  H54  C14  C12  107.86  3.000
 OPQ  H53  C14  C12  109.10  3.000
 OPQ  C1A  C14  C12  115.17  3.000
 OPQ  H55  C1A  C16  108.08  3.000
 OPQ  H55  C1A  C15  107.57  3.000
 OPQ  C16  C1A  C15  110.54  3.000
 OPQ  H55  C1A  C14  108.31  3.000
 OPQ  C16  C1A  C14  112.48  3.000
 OPQ  C15  C1A  C14  109.70  3.000
 OPQ  H58  C15  H57  107.67  3.000
 OPQ  H58  C15  H56  107.52  3.000
 OPQ  H57  C15  H56  107.68  3.000
 OPQ  H58  C15  C1A  111.07  3.000
 OPQ  H57  C15  C1A  111.52  3.000
 OPQ  H56  C15  C1A  111.19  3.000
 OPQ  H61  C16  H60  107.15  3.000
 OPQ  H61  C16  H59  107.58  3.000
 OPQ  H60  C16  H59  107.80  3.000
 OPQ  H61  C16  C1A  110.68  3.000
 OPQ  H60  C16  C1A  112.48  3.000
 OPQ  H59  C16  C1A  110.94  3.000
 OPQ  H62  N17  C18  117.34  3.000
 OPQ  H62  N17  C12  116.86  3.000
 OPQ  C18  N17  C12  125.28  3.000
 OPQ  C20  C18  O19  122.26  3.000
 OPQ  C20  C18  N17  113.69  3.000
 OPQ  O19  C18  N17  124.00  3.000
 OPQ  H21  C20  C36  107.55  3.000
 OPQ  H21  C20  N22  107.46  3.000
 OPQ  C36  C20  N22  112.91  3.000
 OPQ  H21  C20  C18  108.40  3.000
 OPQ  C36  C20  C18  110.73  3.000
 OPQ  N22  C20  C18  109.62  3.000
 OPQ  H63  N22  C23  118.48  3.000
 OPQ  H63  N22  C20  117.60  3.000
 OPQ  C23  N22  C20  123.90  3.000
 OPQ  C25  C23  O24  122.17  3.000
 OPQ  C25  C23  N22  114.12  3.000
 OPQ  O24  C23  N22  123.68  3.000
 OPQ  H65  C25  H64  106.21  3.000
 OPQ  H65  C25  C26  110.33  3.000
 OPQ  H64  C25  C26  110.80  3.000
 OPQ  H65  C25  C23  106.98  3.000
 OPQ  H64  C25  C23  110.17  3.000
 OPQ  C26  C25  C23  112.12  3.000
 OPQ  C35  C26  C27  119.02  3.000
 OPQ  C35  C26  C25  121.35  3.000
 OPQ  C27  C26  C25  119.63  3.000
 OPQ  H66  C27  C28  119.71  3.000
 OPQ  H66  C27  C26  119.22  3.000
 OPQ  C28  C27  C26  121.07  3.000
 OPQ  H67  C28  C29  119.10  3.000
 OPQ  H67  C28  C27  120.16  3.000
 OPQ  C29  C28  C27  120.74  3.000
 OPQ  C34  C29  C30  119.16  3.000
 OPQ  C34  C29  C28  118.61  3.000
 OPQ  C30  C29  C28  122.22  3.000
 OPQ  H68  C30  C31  120.44  3.000
 OPQ  H68  C30  C29  118.93  3.000
 OPQ  C31  C30  C29  120.62  3.000
 OPQ  H69  C31  C32  119.58  3.000
 OPQ  H69  C31  C30  120.18  3.000
 OPQ  C32  C31  C30  120.25  3.000
 OPQ  H70  C32  C33  120.06  3.000
 OPQ  H70  C32  C31  119.58  3.000
 OPQ  C33  C32  C31  120.36  3.000
 OPQ  H71  C33  C34  119.05  3.000
 OPQ  H71  C33  C32  120.29  3.000
 OPQ  C34  C33  C32  120.67  3.000
 OPQ  C35  C34  C33  121.93  3.000
 OPQ  C35  C34  C29  119.13  3.000
 OPQ  C33  C34  C29  118.94  3.000
 OPQ  H72  C35  C34  118.52  3.000
 OPQ  H72  C35  C26  120.04  3.000
 OPQ  C34  C35  C26  121.44  3.000
 OPQ  H73  C36  C38  107.87  3.000
 OPQ  H73  C36  C37  107.67  3.000
 OPQ  C38  C36  C37  111.84  3.000
 OPQ  H73  C36  C20  106.18  3.000
 OPQ  C38  C36  C20  112.57  3.000
 OPQ  C37  C36  C20  110.40  3.000
 OPQ  H76  C37  H75  107.44  3.000
 OPQ  H76  C37  H74  108.11  3.000
 OPQ  H75  C37  H74  107.51  3.000
 OPQ  H76  C37  C36  111.34  3.000
 OPQ  H75  C37  C36  110.92  3.000
 OPQ  H74  C37  C36  111.34  3.000
 OPQ  H78  C38  H77  105.63  3.000
 OPQ  H78  C38  C39  108.33  3.000
 OPQ  H77  C38  C39  109.51  3.000
 OPQ  H78  C38  C36  110.28  3.000
 OPQ  H77  C38  C36  109.61  3.000
 OPQ  C39  C38  C36  113.20  3.000
 OPQ  H81  C39  H80  107.08  3.000
 OPQ  H81  C39  H79  107.33  3.000
 OPQ  H80  C39  H79  108.01  3.000
 OPQ  H81  C39  C38  112.25  3.000
 OPQ  H80  C39  C38  111.06  3.000
 OPQ  H79  C39  C38  110.91  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
 OPQ  CONST_01  C29  C28  C27  C26     0.00   0.0  0
 OPQ  CONST_02  C29  C34  C35  C26     0.00   0.0  0
 OPQ  CONST_03  C33  C34  C35  C26   180.00   0.0  0
 OPQ  CONST_04  C34  C35  C26  C27     0.00   0.0  0
 OPQ  CONST_05  C30  C29  C28  C27   180.00   0.0  0
 OPQ  CONST_06  C34  C29  C28  C27     0.00   0.0  0
 OPQ  CONST_07  C35  C26  C27  C28     0.00   0.0  0
 OPQ  CONST_08  C31  C30  C29  C28   180.00   0.0  0
 OPQ  CONST_09  C33  C34  C29  C28   180.00   0.0  0
 OPQ  CONST_10  C35  C34  C29  C28     0.00   0.0  0
 OPQ  CONST_11  C32  C31  C30  C29     0.00   0.0  0
 OPQ  CONST_12  C32  C33  C34  C29     0.00   0.0  0
 OPQ  CONST_13  C33  C34  C29  C30     0.00   0.0  0
 OPQ  CONST_14  C35  C34  C29  C30   180.00   0.0  0
 OPQ  CONST_15  C33  C32  C31  C30     0.00   0.0  0
 OPQ  CONST_16  C34  C29  C30  C31     0.00   0.0  0
 OPQ  CONST_17  C34  C33  C32  C31     0.00   0.0  0
 OPQ  CONST_18  C35  C34  C33  C32   180.00   0.0  0
 OPQ  CONST_19  C28  C27  C26  C25   180.00   0.0  0
 OPQ  CONST_20  C34  C35  C26  C25   180.00   0.0  0
 OPQ  CONST_21  H67  C28  C27  C26   180.00   0.0  0
 OPQ  CONST_22  H72  C35  C26  C27   180.00   0.0  0
 OPQ  CONST_23  H68  C30  C29  C28     0.00   0.0  0
 OPQ  CONST_24  H66  C27  C28  C29   180.00   0.0  0
 OPQ  CONST_25  H69  C31  C30  C29   180.00   0.0  0
 OPQ  CONST_26  H71  C33  C34  C29   180.00   0.0  0
 OPQ  CONST_27  H70  C32  C31  C30   180.00   0.0  0
 OPQ  CONST_28  O7   C6   N5   C4      0.00   0.0  0
 OPQ  CONST_29  C8   C6   N5   C4    180.00   0.0  0
 OPQ  CONST_30  O19  C18  N17  C12     0.00   0.0  0
 OPQ  CONST_31  C20  C18  N17  C12   180.00   0.0  0
 OPQ  CONST_32  O24  C23  N22  C20     0.00   0.0  0
 OPQ  CONST_33  C25  C23  N22  C20   180.00   0.0  0
 OPQ  CONST_34  H49  N5   C6   O7    180.00   0.0  0
 OPQ  CONST_35  H62  N17  C18  O19   180.00   0.0  0
 OPQ  CONST_36  H63  N22  C23  O24   180.00   0.0  0
 OPQ  Var_01    C27  C26  C25  C23    81.19  30.0  2
 OPQ  Var_02    C26  C25  C23  N22  -158.48  30.0  3
 OPQ  Var_03    C4   C3   C2   C1   -179.90  30.0  3
 OPQ  Var_04    N5   C4   C3   C2    177.92  30.0  3
 OPQ  Var_05    C6   N5   C4   C3    167.67  30.0  3
 OPQ  Var_06    C9   C8   C6   N5    126.45  30.0  3
 OPQ  Var_07    C15  C1A  C14  C12   177.20  30.0  3
 OPQ  Var_08    H40  C1   C2   C3    179.93  30.0  3
 OPQ  Var_09    H56  C15  C1A  C14  -177.15  30.0  3
 OPQ  Var_10    H59  C16  C1A  C14   -57.96  30.0  3
 OPQ  Var_11    H79  C39  C38  C36  -175.69  30.0  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
 OPQ  chir_01  C9   C8   O11  C12  positiv
 OPQ  chir_02  C12  N17  C14  C9   negativ
 OPQ  chir_03  C20  N22  C18  C36  positiv
 OPQ  chir_04  C36  C20  C37  C38  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
 OPQ  plan-1  C25  0.020
 OPQ  plan-1  C26  0.020
 OPQ  plan-1  C27  0.020
 OPQ  plan-1  C28  0.020
 OPQ  plan-1  C29  0.020
 OPQ  plan-1  C30  0.020
 OPQ  plan-1  C31  0.020
 OPQ  plan-1  C32  0.020
 OPQ  plan-1  C33  0.020
 OPQ  plan-1  C34  0.020
 OPQ  plan-1  C35  0.020
 OPQ  plan-1  H66  0.020
 OPQ  plan-1  H67  0.020
 OPQ  plan-1  H68  0.020
 OPQ  plan-1  H69  0.020
 OPQ  plan-1  H70  0.020
 OPQ  plan-1  H71  0.020
 OPQ  plan-1  H72  0.020
 OPQ  plan-2  C4   0.020
 OPQ  plan-2  N5   0.020
 OPQ  plan-2  C6   0.020
 OPQ  plan-2  O7   0.020
 OPQ  plan-2  C8   0.020
 OPQ  plan-2  H49  0.020
 OPQ  plan-3  C12  0.020
 OPQ  plan-3  N17  0.020
 OPQ  plan-3  C18  0.020
 OPQ  plan-3  O19  0.020
 OPQ  plan-3  C20  0.020
 OPQ  plan-3  H62  0.020
 OPQ  plan-4  C20  0.020
 OPQ  plan-4  N22  0.020
 OPQ  plan-4  C23  0.020
 OPQ  plan-4  O24  0.020
 OPQ  plan-4  C25  0.020
 OPQ  plan-4  H63  0.020

