# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 06:18:35 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2C[C@@H](C)N(C[C@@H]2C)Cc3ccccc3)c4cccc(O)c4
#
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
 OWY  OWY  4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide  ligand  75  36  .  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_OWY
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
 OWY  CBI  C  CH3   0  -0.660   7.9979   2.4001   0.6040
 OWY  CBG  C  CH2   0  -0.318   7.1912   2.1453  -0.6612
 OWY  NBF  N  NT    0  -0.434   5.8031   1.7924  -0.3936
 OWY  CBH  C  CH2   0  -0.320   4.8881   2.9097  -0.2006
 OWY  CBJ  C  CH3   0  -0.658   4.4563   3.5817  -1.4937
 OWY  CBD  C  C     0   0.512   5.5060   0.5088  -0.1107
 OWY  OBE  O  O     0  -0.495   6.3574  -0.3710  -0.0513
 OWY  CAZ  C  CR6   0  -0.079   4.0701   0.1512   0.1132
 OWY  CBA  C  CR16  0  -0.262   3.6978  -0.4474   1.3114
 OWY  CBB  C  CR16  0  -0.300   2.3831  -0.8400   1.5159
 OWY  CAY  C  CR16  0  -0.240   3.1157   0.3127  -0.8876
 OWY  CAX  C  CR16  0  -0.281   1.8111  -0.1054  -0.6882
 OWY  CAR  C  CR6   0   0.115   1.4269  -0.6802   0.5198
 OWY  CAP  C  CH1   0  -0.169   0.0129  -1.1872   0.7421
 OWY  CAQ  C  CR6   0   0.136  -0.0573  -2.6008   0.1943
 OWY  CAS  C  CR16  0  -0.463  -0.0585  -3.6710   1.0779
 OWY  CAT  C  CR6   0   0.379  -0.0693  -4.9833   0.6069
 OWY  OBC  O  OH1   0  -0.634  -0.0698  -6.0450   1.4387
 OWY  CAU  C  CR16  0  -0.353  -0.0863  -5.2262  -0.7625
 OWY  CAV  C  CR16  0  -0.229  -0.0918  -4.1516  -1.6411
 OWY  CAW  C  CR16  0  -0.312  -0.0745  -2.8455  -1.1769
 OWY  NAK  N  NT    0  -0.433  -0.9685  -0.3138   0.1256
 OWY  CAJ  C  CH1   0  -0.103  -2.3363  -0.8376   0.1116
 OWY  CAI  C  CH2   0  -0.267  -3.1983   0.1067  -0.7159
 OWY  CAO  C  CH3   0  -0.677  -2.9490  -1.1089   1.4880
 OWY  CAL  C  CH2   0  -0.283  -0.9332   1.0343   0.6694
 OWY  CAM  C  CH1   0  -0.103  -1.7895   1.9814  -0.1614
 OWY  CAN  C  CH3   0  -0.681  -1.1569   2.2587  -1.5288
 OWY  NAH  N  NT    0  -0.417  -3.1471   1.4568  -0.1988
 OWY  CAG  C  CH2   0  -0.324  -4.1084   2.3361  -0.8201
 OWY  CAB  C  CR6   0   0.096  -5.5240   2.0408  -0.3874
 OWY  CAA  C  CR16  0  -0.318  -6.5760   2.1388  -1.2925
 OWY  CAF  C  CR16  0  -0.242  -7.8877   1.9192  -0.8882
 OWY  CAE  C  CR16  0  -0.273  -8.1623   1.5883   0.4313
 OWY  CAD  C  CR16  0  -0.242  -7.1165   1.4788   1.3409
 OWY  CAC  C  CR16  0  -0.284  -5.8092   1.7036   0.9343
 OWY  H1   H  HCH3  0   0.234   9.0141   2.6983   0.3453
 OWY  H2   H  HCH3  0   0.225   7.5622   3.2013   1.2026
 OWY  H3   H  HCH3  0   0.233   8.0556   1.5046   1.2210
 OWY  H4   H  HCH2  0   0.246   7.1894   3.0386  -1.2872
 OWY  H5   H  HCH2  0   0.251   7.6537   1.3560  -1.2518
 OWY  H6   H  HCH2  0   0.263   4.0155   2.5692   0.3532
 OWY  H7   H  HCH2  0   0.253   5.3852   3.6416   0.4416
 OWY  H8   H  HCH3  0   0.232   5.3062   3.9737  -2.0527
 OWY  H9   H  HCH3  0   0.228   3.9135   2.8964  -2.1437
 OWY  H10  H  HCH3  0   0.238   3.7993   4.4215  -1.2675
 OWY  H11  H  HCR6  0   0.258   4.4278  -0.5889   2.0984
 OWY  H12  H  HCR6  0   0.249   2.0995  -1.2794   2.4653
 OWY  H13  H  HCR6  0   0.257   3.3947   0.7523  -1.8365
 OWY  H14  H  HCR6  0   0.263   1.0769   0.0261  -1.4724
 OWY  H15  H  HCH1  0   0.232  -0.1294  -1.2560   1.8344
 OWY  H16  H  HCR6  0   0.262  -0.0519  -3.4846   2.1477
 OWY  H17  H  HOH1  0   0.474  -0.0540  -5.7512   2.3562
 OWY  H18  H  HCR6  0   0.261  -0.0991  -6.2442  -1.1318
 OWY  H19  H  HCR6  0   0.255  -0.1105  -4.3407  -2.7069
 OWY  H20  H  HCR6  0   0.251  -0.0905  -2.0204  -1.8765
 OWY  H22  H  HCH1  0   0.245  -2.3197  -1.7849  -0.4317
 OWY  H23  H  HCH2  0   0.206  -2.8812   0.0511  -1.7700
 OWY  H24  H  HCH2  0   0.236  -4.2315  -0.2458  -0.6814
 OWY  H25  H  HCH3  0   0.230  -3.0444  -0.2067   2.0903
 OWY  H26  H  HCH3  0   0.229  -3.9505  -1.5240   1.3648
 OWY  H27  H  HCH3  0   0.226  -2.3651  -1.8369   2.0539
 OWY  H28  H  HCH2  0   0.214  -1.2672   1.0672   1.7178
 OWY  H29  H  HCH2  0   0.245   0.0928   1.4029   0.6618
 OWY  H30  H  HCH1  0   0.232  -1.8308   2.9305   0.3848
 OWY  H31  H  HCH3  0   0.229  -1.0432   1.3517  -2.1215
 OWY  H32  H  HCH3  0   0.230  -1.7494   2.9693  -2.1073
 OWY  H33  H  HCH3  0   0.225  -0.1638   2.6922  -1.3982
 OWY  H35  H  HCH2  0   0.249  -3.8642   3.3626  -0.5255
 OWY  H36  H  HCH2  0   0.211  -4.0615   2.3191  -1.9210
 OWY  H37  H  HCR6  0   0.245  -6.3691   2.3862  -2.3276
 OWY  H38  H  HCR6  0   0.252  -8.6930   1.9999  -1.6071
 OWY  H39  H  HCR6  0   0.252  -9.1820   1.4126   0.7490
 OWY  H40  H  HCR6  0   0.250  -7.3221   1.2173   2.3714
 OWY  H41  H  HCR6  0   0.246  -4.9947   1.6088   1.6412

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
 OWY  CBI  CBG  single    1.522  0.020  1.522
 OWY  CBG  NBF  single    1.457  0.020  1.457
 OWY  NBF  CBH  single    1.457  0.020  1.457
 OWY  NBF  CBD  single    1.348  0.020  1.348
 OWY  CBH  CBJ  single    1.520  0.020  1.520
 OWY  OBE  CBD  double    1.226  0.020  1.226
 OWY  CBD  CAZ  single    1.497  0.020  1.497
 OWY  CAZ  CBA  aromatic  1.390  0.020  1.390
 OWY  CAZ  CAY  aromatic  1.392  0.020  1.392
 OWY  CBA  CBB  aromatic  1.387  0.020  1.387
 OWY  CAY  CAX  aromatic  1.384  0.020  1.384
 OWY  CBB  CAR  aromatic  1.390  0.020  1.390
 OWY  CAX  CAR  aromatic  1.392  0.020  1.392
 OWY  CAR  CAP  single    1.519  0.020  1.519
 OWY  OBC  CAT  single    1.349  0.020  1.349
 OWY  CAS  CAT  aromatic  1.394  0.020  1.394
 OWY  CAS  CAQ  aromatic  1.388  0.020  1.388
 OWY  CAP  CAQ  single    1.518  0.020  1.518
 OWY  CAP  NAK  single    1.451  0.020  1.451
 OWY  CAT  CAU  aromatic  1.391  0.020  1.391
 OWY  CAQ  CAW  aromatic  1.393  0.020  1.393
 OWY  CAL  NAK  single    1.454  0.020  1.454
 OWY  CAL  CAM  single    1.523  0.020  1.523
 OWY  CAU  CAV  aromatic  1.388  0.020  1.388
 OWY  NAK  CAJ  single    1.465  0.020  1.465
 OWY  CAW  CAV  aromatic  1.386  0.020  1.386
 OWY  CAN  CAM  single    1.532  0.020  1.532
 OWY  CAM  NAH  single    1.456  0.020  1.456
 OWY  CAO  CAJ  single    1.531  0.020  1.531
 OWY  CAJ  CAI  single    1.523  0.020  1.523
 OWY  NAH  CAI  single    1.447  0.020  1.447
 OWY  NAH  CAG  single    1.443  0.020  1.443
 OWY  CAG  CAB  single    1.509  0.020  1.509
 OWY  CAB  CAC  aromatic  1.393  0.020  1.393
 OWY  CAB  CAA  aromatic  1.391  0.020  1.391
 OWY  CAC  CAD  aromatic  1.387  0.020  1.387
 OWY  CAA  CAF  aromatic  1.390  0.020  1.390
 OWY  CAD  CAE  aromatic  1.390  0.020  1.390
 OWY  CAF  CAE  aromatic  1.388  0.020  1.388
 OWY  CBI  H1   single    0.970  0.020  1.090
 OWY  CBI  H2   single    0.970  0.020  1.090
 OWY  CBI  H3   single    0.970  0.020  1.090
 OWY  CBG  H4   single    0.970  0.020  1.090
 OWY  CBG  H5   single    0.970  0.020  1.090
 OWY  CBH  H6   single    0.970  0.020  1.090
 OWY  CBH  H7   single    0.970  0.020  1.090
 OWY  CBJ  H8   single    0.970  0.020  1.090
 OWY  CBJ  H9   single    0.970  0.020  1.090
 OWY  CBJ  H10  single    0.970  0.020  1.090
 OWY  CBA  H11  single    0.930  0.020  1.080
 OWY  CBB  H12  single    0.930  0.020  1.080
 OWY  CAY  H13  single    0.930  0.020  1.080
 OWY  CAX  H14  single    0.930  0.020  1.080
 OWY  CAP  H15  single    0.970  0.020  1.090
 OWY  CAS  H16  single    0.930  0.020  1.080
 OWY  OBC  H17  single    0.850  0.020  0.980
 OWY  CAU  H18  single    0.930  0.020  1.080
 OWY  CAV  H19  single    0.930  0.020  1.080
 OWY  CAW  H20  single    0.930  0.020  1.080
 OWY  CAJ  H22  single    0.970  0.020  1.090
 OWY  CAI  H23  single    0.970  0.020  1.090
 OWY  CAI  H24  single    0.970  0.020  1.090
 OWY  CAO  H25  single    0.970  0.020  1.090
 OWY  CAO  H26  single    0.970  0.020  1.090
 OWY  CAO  H27  single    0.970  0.020  1.090
 OWY  CAL  H28  single    0.970  0.020  1.090
 OWY  CAL  H29  single    0.970  0.020  1.090
 OWY  CAM  H30  single    0.970  0.020  1.090
 OWY  CAN  H31  single    0.970  0.020  1.090
 OWY  CAN  H32  single    0.970  0.020  1.090
 OWY  CAN  H33  single    0.970  0.020  1.090
 OWY  CAG  H35  single    0.970  0.020  1.090
 OWY  CAG  H36  single    0.970  0.020  1.090
 OWY  CAA  H37  single    0.930  0.020  1.080
 OWY  CAF  H38  single    0.930  0.020  1.080
 OWY  CAE  H39  single    0.930  0.020  1.080
 OWY  CAD  H40  single    0.930  0.020  1.080
 OWY  CAC  H41  single    0.930  0.020  1.080

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
 OWY  H3   CBI  H2   108.31  3.000
 OWY  H3   CBI  H1   108.06  3.000
 OWY  H2   CBI  H1   107.56  3.000
 OWY  H3   CBI  CBG  111.18  3.000
 OWY  H2   CBI  CBG  111.56  3.000
 OWY  H1   CBI  CBG  110.03  3.000
 OWY  H5   CBG  H4   106.44  3.000
 OWY  H5   CBG  NBF  109.19  3.000
 OWY  H4   CBG  NBF  107.58  3.000
 OWY  H5   CBG  CBI  110.31  3.000
 OWY  H4   CBG  CBI  109.93  3.000
 OWY  NBF  CBG  CBI  113.13  3.000
 OWY  CBD  NBF  CBH  124.35  3.000
 OWY  CBD  NBF  CBG  118.64  3.000
 OWY  CBH  NBF  CBG  115.91  3.000
 OWY  H7   CBH  H6   105.97  3.000
 OWY  H7   CBH  CBJ  109.45  3.000
 OWY  H6   CBH  CBJ  110.09  3.000
 OWY  H7   CBH  NBF  107.80  3.000
 OWY  H6   CBH  NBF  109.34  3.000
 OWY  CBJ  CBH  NBF  113.88  3.000
 OWY  H10  CBJ  H9   107.95  3.000
 OWY  H10  CBJ  H8   107.42  3.000
 OWY  H9   CBJ  H8   107.98  3.000
 OWY  H10  CBJ  CBH  109.59  3.000
 OWY  H9   CBJ  CBH  111.78  3.000
 OWY  H8   CBJ  CBH  111.94  3.000
 OWY  CAZ  CBD  OBE  119.19  3.000
 OWY  CAZ  CBD  NBF  118.07  3.000
 OWY  OBE  CBD  NBF  122.73  3.000
 OWY  CAY  CAZ  CBA  119.07  3.000
 OWY  CAY  CAZ  CBD  121.50  3.000
 OWY  CBA  CAZ  CBD  119.26  3.000
 OWY  H11  CBA  CBB  119.66  3.000
 OWY  H11  CBA  CAZ  120.15  3.000
 OWY  CBB  CBA  CAZ  120.18  3.000
 OWY  H12  CBB  CAR  119.63  3.000
 OWY  H12  CBB  CBA  119.46  3.000
 OWY  CAR  CBB  CBA  120.91  3.000
 OWY  H13  CAY  CAX  119.46  3.000
 OWY  H13  CAY  CAZ  120.04  3.000
 OWY  CAX  CAY  CAZ  120.49  3.000
 OWY  H14  CAX  CAR  119.46  3.000
 OWY  H14  CAX  CAY  119.88  3.000
 OWY  CAR  CAX  CAY  120.65  3.000
 OWY  CAP  CAR  CAX  121.46  3.000
 OWY  CAP  CAR  CBB  119.82  3.000
 OWY  CAX  CAR  CBB  118.66  3.000
 OWY  H15  CAP  NAK  111.76  3.000
 OWY  H15  CAP  CAQ  107.05  3.000
 OWY  NAK  CAP  CAQ  112.08  3.000
 OWY  H15  CAP  CAR  106.61  3.000
 OWY  NAK  CAP  CAR  111.50  3.000
 OWY  CAQ  CAP  CAR  107.53  3.000
 OWY  CAW  CAQ  CAS  119.42  3.000
 OWY  CAW  CAQ  CAP  121.30  3.000
 OWY  CAS  CAQ  CAP  119.24  3.000
 OWY  H16  CAS  CAT  119.63  3.000
 OWY  H16  CAS  CAQ  119.66  3.000
 OWY  CAT  CAS  CAQ  120.72  3.000
 OWY  CAU  CAT  OBC  118.02  3.000
 OWY  CAU  CAT  CAS  119.80  3.000
 OWY  OBC  CAT  CAS  122.18  3.000
 OWY  H17  OBC  CAT  110.32  3.000
 OWY  H18  CAU  CAV  120.79  3.000
 OWY  H18  CAU  CAT  120.00  3.000
 OWY  CAV  CAU  CAT  119.22  3.000
 OWY  H19  CAV  CAW  119.63  3.000
 OWY  H19  CAV  CAU  119.21  3.000
 OWY  CAW  CAV  CAU  121.16  3.000
 OWY  H20  CAW  CAV  120.12  3.000
 OWY  H20  CAW  CAQ  120.18  3.000
 OWY  CAV  CAW  CAQ  119.69  3.000
 OWY  CAL  NAK  CAJ  110.96  3.000
 OWY  CAJ  NAK  CAP  114.86  3.000
 OWY  CAL  NAK  CAP  112.50  3.000
 OWY  H22  CAJ  CAO  107.43  3.000
 OWY  H22  CAJ  CAI  106.03  3.000
 OWY  CAO  CAJ  CAI  111.83  3.000
 OWY  H22  CAJ  NAK  107.51  3.000
 OWY  CAI  CAJ  NAK  108.18  3.000
 OWY  CAO  CAJ  NAK  115.37  3.000
 OWY  H24  CAI  H23  106.62  3.000
 OWY  H24  CAI  NAH  108.87  3.000
 OWY  H23  CAI  NAH  112.26  3.000
 OWY  H24  CAI  CAJ  108.55  3.000
 OWY  H23  CAI  CAJ  109.00  3.000
 OWY  NAH  CAI  CAJ  111.37  3.000
 OWY  H27  CAO  H26  107.21  3.000
 OWY  H27  CAO  H25  108.22  3.000
 OWY  H26  CAO  H25  107.29  3.000
 OWY  H27  CAO  CAJ  111.73  3.000
 OWY  H26  CAO  CAJ  109.47  3.000
 OWY  H25  CAO  CAJ  112.67  3.000
 OWY  H29  CAL  H28  106.38  3.000
 OWY  H29  CAL  CAM  108.36  3.000
 OWY  H28  CAL  CAM  109.28  3.000
 OWY  H29  CAL  NAK  109.49  3.000
 OWY  H28  CAL  NAK  112.12  3.000
 OWY  CAM  CAL  NAK  111.03  3.000
 OWY  H30  CAM  NAH  106.85  3.000
 OWY  H30  CAM  CAN  107.67  3.000
 OWY  NAH  CAM  CAN  115.30  3.000
 OWY  H30  CAM  CAL  106.73  3.000
 OWY  NAH  CAM  CAL  108.31  3.000
 OWY  CAN  CAM  CAL  111.54  3.000
 OWY  H33  CAN  H32  107.39  3.000
 OWY  H33  CAN  H31  107.51  3.000
 OWY  H32  CAN  H31  108.09  3.000
 OWY  H33  CAN  CAM  109.93  3.000
 OWY  H32  CAN  CAM  111.53  3.000
 OWY  H31  CAN  CAM  112.21  3.000
 OWY  CAG  NAH  CAM  114.37  3.000
 OWY  CAG  NAH  CAI  113.02  3.000
 OWY  CAM  NAH  CAI  112.24  3.000
 OWY  H36  CAG  H35  105.88  3.000
 OWY  H36  CAG  CAB  108.86  3.000
 OWY  H35  CAG  CAB  108.38  3.000
 OWY  H36  CAG  NAH  113.09  3.000
 OWY  H35  CAG  NAH  107.86  3.000
 OWY  CAB  CAG  NAH  112.46  3.000
 OWY  CAC  CAB  CAA  118.64  3.000
 OWY  CAA  CAB  CAG  120.59  3.000
 OWY  CAC  CAB  CAG  120.74  3.000
 OWY  H37  CAA  CAF  119.59  3.000
 OWY  H37  CAA  CAB  119.53  3.000
 OWY  CAF  CAA  CAB  120.88  3.000
 OWY  H38  CAF  CAE  120.13  3.000
 OWY  H38  CAF  CAA  119.81  3.000
 OWY  CAE  CAF  CAA  120.06  3.000
 OWY  H39  CAE  CAD  120.25  3.000
 OWY  H39  CAE  CAF  120.28  3.000
 OWY  CAD  CAE  CAF  119.47  3.000
 OWY  H40  CAD  CAC  119.80  3.000
 OWY  H40  CAD  CAE  119.92  3.000
 OWY  CAC  CAD  CAE  120.28  3.000
 OWY  H41  CAC  CAD  120.21  3.000
 OWY  H41  CAC  CAB  119.11  3.000
 OWY  CAD  CAC  CAB  120.67  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
 OWY  CONST_01  CAR  CBB  CBA  CAZ     0.00   0.0  0
 OWY  CONST_02  CAR  CAX  CAY  CAZ     0.00   0.0  0
 OWY  CONST_03  CAX  CAY  CAZ  CBA     0.00   0.0  0
 OWY  CONST_04  CAX  CAR  CBB  CBA     0.00   0.0  0
 OWY  CONST_05  CAY  CAZ  CBA  CBB     0.00   0.0  0
 OWY  CONST_06  CAY  CAX  CAR  CBB     0.00   0.0  0
 OWY  CONST_07  CAU  CAT  CAS  CAQ     0.00   0.0  0
 OWY  CONST_08  CAU  CAV  CAW  CAQ     0.00   0.0  0
 OWY  CONST_09  CAV  CAU  CAT  CAS     0.00   0.0  0
 OWY  CONST_10  CAV  CAW  CAQ  CAS     0.00   0.0  0
 OWY  CONST_11  CAW  CAQ  CAS  CAT     0.00   0.0  0
 OWY  CONST_12  CAW  CAV  CAU  CAT     0.00   0.0  0
 OWY  CONST_13  CAE  CAD  CAC  CAB     0.00   0.0  0
 OWY  CONST_14  CAE  CAF  CAA  CAB     0.00   0.0  0
 OWY  CONST_15  CAD  CAC  CAB  CAA     0.00   0.0  0
 OWY  CONST_16  CAD  CAE  CAF  CAA     0.00   0.0  0
 OWY  CONST_17  CAC  CAB  CAA  CAF     0.00   0.0  0
 OWY  CONST_18  CAC  CAD  CAE  CAF     0.00   0.0  0
 OWY  CONST_19  CBB  CBA  CAZ  CBD   180.00   0.0  0
 OWY  CONST_20  CAX  CAY  CAZ  CBD   180.00   0.0  0
 OWY  CONST_21  CAP  CAR  CBB  CBA   180.00   0.0  0
 OWY  CONST_22  CAP  CAR  CAX  CAY   180.00   0.0  0
 OWY  CONST_23  CAT  CAS  CAQ  CAP   180.00   0.0  0
 OWY  CONST_24  CAV  CAW  CAQ  CAP   180.00   0.0  0
 OWY  CONST_25  OBC  CAT  CAS  CAQ   180.00   0.0  0
 OWY  CONST_26  CAV  CAU  CAT  OBC   180.00   0.0  0
 OWY  CONST_27  CAD  CAC  CAB  CAG   180.00   0.0  0
 OWY  CONST_28  CAF  CAA  CAB  CAG   180.00   0.0  0
 OWY  CONST_29  H12  CBB  CBA  CAZ   180.00   0.0  0
 OWY  CONST_30  H14  CAX  CAY  CAZ   180.00   0.0  0
 OWY  CONST_31  H13  CAY  CAZ  CBA   180.00   0.0  0
 OWY  CONST_32  H11  CBA  CAZ  CAY   180.00   0.0  0
 OWY  CONST_33  H19  CAV  CAW  CAQ   180.00   0.0  0
 OWY  CONST_34  H18  CAU  CAT  CAS   180.00   0.0  0
 OWY  CONST_35  H20  CAW  CAQ  CAS   180.00   0.0  0
 OWY  CONST_36  H16  CAS  CAT  CAU   180.00   0.0  0
 OWY  CONST_37  H40  CAD  CAC  CAB   180.00   0.0  0
 OWY  CONST_38  H38  CAF  CAA  CAB   180.00   0.0  0
 OWY  CONST_39  H41  CAC  CAB  CAA   180.00   0.0  0
 OWY  CONST_40  H39  CAE  CAF  CAA   180.00   0.0  0
 OWY  CONST_41  H37  CAA  CAF  CAE   180.00   0.0  0
 OWY  CONST_42  CAZ  CBD  NBF  CBG   180.00   0.0  0
 OWY  CONST_43  CAZ  CBD  NBF  CBH     0.00   0.0  0
 OWY  CONST_44  OBE  CBD  NBF  CBG     0.00   0.0  0
 OWY  CONST_45  OBE  CBD  NBF  CBH   180.00   0.0  0
 OWY  Var_01    CAM  CAL  NAK  CAJ   -59.97  30.0  1
 OWY  Var_02    CAM  NAH  CAI  CAJ    58.04  30.0  1
 OWY  Var_03    CAB  CAG  NAH  CAI    72.00  30.0  3
 OWY  Var_04    CAC  CAB  CAG  NAH    39.31  30.0  2
 OWY  Var_05    CBA  CAZ  CBD  NBF  -123.08  30.0  2
 OWY  Var_06    CBH  NBF  CBG  CBI    84.64  30.0  3
 OWY  Var_07    CBJ  CBH  NBF  CBG    78.11  30.0  3
 OWY  Var_08    H1   CBI  CBG  NBF  -177.73  30.0  3
 OWY  Var_09    H8   CBJ  CBH  NBF   -59.30  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
 OWY  chir_01  CAP  CAR  CAQ  NAK  positiv
 OWY  chir_02  CAJ  NAK  CAI  CAO  positiv
 OWY  chir_03  CAM  NAH  CAL  CAN  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
 OWY  plan-1  CBD  0.020
 OWY  plan-1  CAZ  0.020
 OWY  plan-1  CBA  0.020
 OWY  plan-1  CBB  0.020
 OWY  plan-1  CAY  0.020
 OWY  plan-1  CAX  0.020
 OWY  plan-1  CAR  0.020
 OWY  plan-1  CAP  0.020
 OWY  plan-1  H11  0.020
 OWY  plan-1  H12  0.020
 OWY  plan-1  H13  0.020
 OWY  plan-1  H14  0.020
 OWY  plan-2  CAP  0.020
 OWY  plan-2  CAQ  0.020
 OWY  plan-2  CAS  0.020
 OWY  plan-2  CAT  0.020
 OWY  plan-2  OBC  0.020
 OWY  plan-2  CAU  0.020
 OWY  plan-2  CAV  0.020
 OWY  plan-2  CAW  0.020
 OWY  plan-2  H16  0.020
 OWY  plan-2  H18  0.020
 OWY  plan-2  H19  0.020
 OWY  plan-2  H20  0.020
 OWY  plan-3  CAG  0.020
 OWY  plan-3  CAB  0.020
 OWY  plan-3  CAA  0.020
 OWY  plan-3  CAF  0.020
 OWY  plan-3  CAE  0.020
 OWY  plan-3  CAD  0.020
 OWY  plan-3  CAC  0.020
 OWY  plan-3  H37  0.020
 OWY  plan-3  H38  0.020
 OWY  plan-3  H39  0.020
 OWY  plan-3  H40  0.020
 OWY  plan-3  H41  0.020
 OWY  plan-4  CBG  0.020
 OWY  plan-4  NBF  0.020
 OWY  plan-4  CBH  0.020
 OWY  plan-4  CBD  0.020
 OWY  plan-4  OBE  0.020
 OWY  plan-4  CAZ  0.020

