# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  5 02:24:03 2021
#   Inital geometry file: a 188 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alanyl]amino}-1,6-diphenylhexan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34
#
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
 ORV  ORV  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alanyl]amino}-1,6-diphenylhexan-2-yl]carbamate'  ligand  80  41  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ORV
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
 ORV  C13   C  CR6   0   0.159  22.2756  -3.7603  14.9623
 ORV  C15   C  CR16  0  -0.235  22.2471  -6.1790  14.9526
 ORV  C17   C  CR16  0  -0.242  22.9416  -5.0052  16.9269
 ORV  C22   C  CR15  0   0.013  23.6970   1.4948  18.7940
 ORV  C24   C  CR16  0  -0.325  18.3472   2.4605  19.2623
 ORV  C26   C  CR16  0  -0.268  18.4168   1.3599  21.4006
 ORV  C28   C  CR16  0  -0.299  18.3327   0.0689  19.3705
 ORV  C02   C  CH1   0  -0.120  19.5504   0.5553  16.5216
 ORV  C04   C  CH2   0  -0.513  18.2686   1.1570  17.1050
 ORV  C05   C  CH1   0   0.080  20.6416  -0.3086  14.3655
 ORV  C06   C  CH1   0  -0.125  20.7780  -1.7507  14.8573
 ORV  C09   C  CH1   0  -0.237  17.6277  -3.8873  14.9510
 ORV  C11   C  CH2   0  -0.518  22.0202  -2.4436  14.2845
 ORV  C14   C  CR16  0  -0.328  22.0391  -4.9651  14.3090
 ORV  C16   C  CR16  0  -0.273  22.6999  -6.2030  16.2637
 ORV  C18   C  CR16  0  -0.298  22.7290  -3.7969  16.2807
 ORV  C23   C  CR6   0   0.156  18.3116   1.2346  18.6053
 ORV  C25   C  CR16  0  -0.236  18.3941   2.5260  20.6496
 ORV  C27   C  CR16  0  -0.242  18.3873   0.1292  20.7552
 ORV  C31   C  CH3   0  -0.660  16.4265  -3.8819  15.8778
 ORV  C35   C  CH2   0  -0.202  24.8055   2.4762  18.4632
 ORV  C37   C  C     0   0.326  24.0485   3.2055  20.4869
 ORV  C38   C  C     0  -0.420  23.4562   1.7883  20.2828
 ORV  C40   C  CH2   0  -0.184  21.7754   3.4459  20.6106
 ORV  C41   C  CH2   0  -0.466  22.0128   1.9510  20.7606
 ORV  N01   N  NH1   0  -0.653  20.7013   1.3341  16.9265
 ORV  N07   N  NH1   0  -0.629  19.5871  -2.5205  14.5756
 ORV  N29   N  NH1   0  -0.645  18.0927  -5.2441  14.7449
 ORV  O10   O  OH1   0  -0.679  20.5084  -0.3567  12.9597
 ORV  O20   O  O     0  -0.509  21.8469  -0.3140  18.0041
 ORV  O21   O  O2    0  -0.494  22.5728   1.8224  17.9831
 ORV  O32   O  O2    0  -0.477  19.0504  -6.9267  13.6838
 ORV  O33   O  O     0  -0.520  18.8257  -4.9599  12.6107
 ORV  O36   O  O     0  -0.501  24.5223   3.6278  19.2280
 ORV  O39   O  O     0  -0.496  23.0320   4.0377  20.9275
 ORV  H151  H  HCR6  0   0.247  22.0632  -7.1077  14.4275
 ORV  H171  H  HCR6  0   0.250  23.2975  -5.0139  17.9495
 ORV  H221  H  HCR5  0   0.268  24.0025   0.4645  18.6176
 ORV  H241  H  HCR6  0   0.244  18.3290   3.3758  18.6817
 ORV  H261  H  HCR6  0   0.251  18.4566   1.4080  22.4811
 ORV  H281  H  HCR6  0   0.244  18.3028  -0.8970  18.8777
 ORV  H021  H  HCH1  0   0.281  19.6686  -0.4359  16.9545
 ORV  H032  H  HCH2  0   0.239  19.4029   1.4336  14.5676
 ORV  H031  H  HCH2  0   0.234  18.5335  -0.0768  14.7375
 ORV  H041  H  HCH2  0   0.248  18.0964   2.1508  16.6811
 ORV  H042  H  HCH2  0   0.253  17.4279   0.5358  16.7833
 ORV  H051  H  HCH1  0   0.208  21.5708   0.2074  14.6461
 ORV  H061  H  HCH1  0   0.288  20.8936  -1.7227  15.9400
 ORV  H091  H  HCH1  0   0.276  17.3276  -3.4878  13.9807
 ORV  H111  H  HCH2  0   0.251  22.8760  -1.7774  14.4270
 ORV  H112  H  HCH2  0   0.253  21.9125  -2.5890  13.2077
 ORV  H141  H  HCR6  0   0.241  21.6938  -4.9521  13.2819
 ORV  H161  H  HCR6  0   0.251  22.8667  -7.1472  16.7660
 ORV  H181  H  HCR6  0   0.241  22.9157  -2.8673  16.8079
 ORV  H251  H  HCR6  0   0.251  18.4140   3.4899  21.1422
 ORV  H271  H  HCR6  0   0.251  18.4032  -0.7854  21.3344
 ORV  H313  H  HCH3  0   0.244  16.0666  -2.8659  16.0341
 ORV  H312  H  HCH3  0   0.246  15.6161  -4.4638  15.4407
 ORV  H311  H  HCH3  0   0.235  16.6699  -4.3044  16.8522
 ORV  H343  H  HCH3  0   0.250  19.9332  -8.5113  12.8130
 ORV  H342  H  HCH3  0   0.242  18.9903  -7.5218  11.6828
 ORV  H341  H  HCH3  0   0.234  20.5735  -6.9566  12.2524
 ORV  H352  H  HCH2  0   0.224  25.7703   2.0354  18.7442
 ORV  H371  H  H     0   0.222  24.8612   3.2441  21.2210
 ORV  H381  H  H     0   0.288  23.9953   1.0485  20.8747
 ORV  H401  H  HCH2  0   0.232  21.0314   3.8393  21.3028
 ORV  H402  H  HCH2  0   0.215  21.4613   3.7017  19.5933
 ORV  H412  H  HCH2  0   0.254  21.9477   1.6676  21.8125
 ORV  H411  H  HCH2  0   0.263  21.2773   1.3522  20.2265
 ORV  H011  H  HNH1  0   0.394  20.6956   2.3228  16.7249
 ORV  H071  H  HNH1  0   0.392  19.3896  -2.7369  13.6097
 ORV  H291  H  HNH1  0   0.403  18.0864  -5.8699  15.5357
 ORV  H101  H  HOH1  0   0.453  20.4860   0.5445  12.6235
 ORV  C08   C  C     0   0.592  18.7756  -3.0369  15.5121
 ORV  C03   C  CH2   0  -0.468  19.4661   0.4289  15.0021
 ORV  C19   C  C     0   0.765  21.7087   0.8450  17.6681
 ORV  C30   C  C     0   0.769  18.6744  -5.6496  13.6005
 ORV  O12   O  O     0  -0.484  18.9249  -2.8807  16.7143
 ORV  H351  H  HCH2  0   0.253  24.8502   2.7437  17.4069
 ORV  C34   C  CH3   0  -0.426  19.6687  -7.4949  12.5354

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
 ORV  C34  O32   single    1.423  0.020  1.423
 ORV  O33  C30   double    1.216  0.020  1.216
 ORV  C30  O32   single    1.334  0.020  1.334
 ORV  C30  N29   single    1.346  0.020  1.346
 ORV  C14  C15   aromatic  1.390  0.020  1.390
 ORV  C14  C13   aromatic  1.391  0.020  1.391
 ORV  O10  C05   single    1.413  0.020  1.413
 ORV  C15  C16   aromatic  1.387  0.020  1.387
 ORV  N29  C09   single    1.449  0.020  1.449
 ORV  C11  C13   single    1.503  0.020  1.503
 ORV  C11  C06   single    1.533  0.020  1.533
 ORV  N07  C06   single    1.446  0.020  1.446
 ORV  N07  C08   single    1.342  0.020  1.342
 ORV  C09  C08   single    1.535  0.020  1.535
 ORV  C09  C31   single    1.517  0.020  1.517
 ORV  C13  C18   aromatic  1.395  0.020  1.395
 ORV  C05  C06   single    1.530  0.020  1.530
 ORV  C05  C03   single    1.527  0.020  1.527
 ORV  C16  C17   aromatic  1.390  0.020  1.390
 ORV  C08  O12   double    1.221  0.020  1.221
 ORV  C03  C02   single    1.527  0.020  1.527
 ORV  C18  C17   aromatic  1.387  0.020  1.387
 ORV  C02  N01   single    1.447  0.020  1.447
 ORV  C02  C04   single    1.531  0.020  1.531
 ORV  N01  C19   single    1.343  0.020  1.343
 ORV  C04  C23   single    1.503  0.020  1.503
 ORV  C19  O21   single    1.342  0.020  1.342
 ORV  C19  O20   double    1.215  0.020  1.215
 ORV  O21  C22   single    1.424  0.020  1.424
 ORV  C23  C24   aromatic  1.391  0.020  1.391
 ORV  C23  C28   aromatic  1.395  0.020  1.395
 ORV  O36  C35   single    1.411  0.020  1.411
 ORV  O36  C37   single    1.410  0.020  1.410
 ORV  C35  C22   single    1.517  0.020  1.517
 ORV  C24  C25   aromatic  1.390  0.020  1.390
 ORV  C22  C38   single    1.536  0.020  1.536
 ORV  O39  C40   single    1.425  0.020  1.425
 ORV  O39  C37   single    1.386  0.020  1.386
 ORV  C40  C41   single    1.521  0.020  1.521
 ORV  C28  C27   aromatic  1.387  0.020  1.387
 ORV  C37  C38   single    1.550  0.020  1.550
 ORV  C38  C41   single    1.529  0.020  1.529
 ORV  C25  C26   aromatic  1.387  0.020  1.387
 ORV  C27  C26   aromatic  1.390  0.020  1.390
 ORV  C15  H151  single    0.930  0.020  1.080
 ORV  C17  H171  single    0.930  0.020  1.080
 ORV  C22  H221  single    0.970  0.020  1.090
 ORV  C24  H241  single    0.930  0.020  1.080
 ORV  C26  H261  single    0.930  0.020  1.080
 ORV  C28  H281  single    0.930  0.020  1.080
 ORV  C02  H021  single    0.970  0.020  1.090
 ORV  C03  H032  single    0.970  0.020  1.090
 ORV  C03  H031  single    0.970  0.020  1.090
 ORV  C04  H041  single    0.970  0.020  1.090
 ORV  C04  H042  single    0.970  0.020  1.090
 ORV  C05  H051  single    0.970  0.020  1.090
 ORV  C06  H061  single    0.970  0.020  1.090
 ORV  C09  H091  single    0.970  0.020  1.090
 ORV  C11  H111  single    0.970  0.020  1.090
 ORV  C11  H112  single    0.970  0.020  1.090
 ORV  C14  H141  single    0.930  0.020  1.080
 ORV  C16  H161  single    0.930  0.020  1.080
 ORV  C18  H181  single    0.930  0.020  1.080
 ORV  C25  H251  single    0.930  0.020  1.080
 ORV  C27  H271  single    0.930  0.020  1.080
 ORV  C31  H313  single    0.970  0.020  1.090
 ORV  C31  H312  single    0.970  0.020  1.090
 ORV  C31  H311  single    0.970  0.020  1.090
 ORV  C34  H343  single    0.970  0.020  1.090
 ORV  C34  H342  single    0.970  0.020  1.090
 ORV  C34  H341  single    0.970  0.020  1.090
 ORV  C35  H351  single    0.970  0.020  1.090
 ORV  C35  H352  single    0.970  0.020  1.090
 ORV  C37  H371  single    0.970  0.020  1.090
 ORV  C38  H381  single    0.970  0.020  1.090
 ORV  C40  H401  single    0.970  0.020  1.090
 ORV  C40  H402  single    0.970  0.020  1.090
 ORV  C41  H412  single    0.970  0.020  1.090
 ORV  C41  H411  single    0.970  0.020  1.090
 ORV  N01  H011  single    0.860  0.020  1.020
 ORV  N07  H071  single    0.860  0.020  1.020
 ORV  N29  H291  single    0.860  0.020  1.020
 ORV  O10  H101  single    0.850  0.020  0.980

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
 ORV  C18   C13  C14   118.46  3.000
 ORV  C18   C13  C11   120.30  3.000
 ORV  C14   C13  C11   121.22  3.000
 ORV  H151  C15  C16   119.94  3.000
 ORV  H151  C15  C14   119.95  3.000
 ORV  C16   C15  C14   120.11  3.000
 ORV  H171  C17  C18   119.84  3.000
 ORV  H171  C17  C16   120.05  3.000
 ORV  C18   C17  C16   120.11  3.000
 ORV  H221  C22  O21   110.29  3.000
 ORV  H221  C22  C38   112.44  3.000
 ORV  O21   C22  C38   112.58  3.000
 ORV  H221  C22  C35   111.82  3.000
 ORV  C38   C22  C35   101.67  3.000
 ORV  O21   C22  C35   107.68  3.000
 ORV  H241  C24  C25   119.70  3.000
 ORV  H241  C24  C23   119.38  3.000
 ORV  C25   C24  C23   120.92  3.000
 ORV  H261  C26  C27   120.24  3.000
 ORV  H261  C26  C25   120.25  3.000
 ORV  C27   C26  C25   119.51  3.000
 ORV  H281  C28  C27   119.56  3.000
 ORV  H281  C28  C23   119.64  3.000
 ORV  C27   C28  C23   120.80  3.000
 ORV  H021  C02  N01   107.00  3.000
 ORV  H021  C02  C04   107.29  3.000
 ORV  N01   C02  C04   110.33  3.000
 ORV  H021  C02  C03   109.06  3.000
 ORV  C04   C02  C03   111.43  3.000
 ORV  N01   C02  C03   111.52  3.000
 ORV  H042  C04  H041  106.32  3.000
 ORV  H042  C04  C23   110.17  3.000
 ORV  H041  C04  C23   110.14  3.000
 ORV  H042  C04  C02   107.95  3.000
 ORV  H041  C04  C02   109.94  3.000
 ORV  C23   C04  C02   112.13  3.000
 ORV  H051  C05  O10   110.46  3.000
 ORV  H051  C05  C06   106.57  3.000
 ORV  O10   C05  C06   107.23  3.000
 ORV  H051  C05  C03   108.52  3.000
 ORV  C06   C05  C03   112.95  3.000
 ORV  O10   C05  C03   111.02  3.000
 ORV  H061  C06  N07   107.15  3.000
 ORV  H061  C06  C11   107.27  3.000
 ORV  N07   C06  C11   110.73  3.000
 ORV  H061  C06  C05   107.74  3.000
 ORV  N07   C06  C05   111.46  3.000
 ORV  C11   C06  C05   112.22  3.000
 ORV  H091  C09  N29   107.73  3.000
 ORV  H091  C09  C31   108.91  3.000
 ORV  N29   C09  C31   110.14  3.000
 ORV  H091  C09  C08   109.14  3.000
 ORV  C31   C09  C08   111.52  3.000
 ORV  N29   C09  C08   109.32  3.000
 ORV  H112  C11  H111  106.66  3.000
 ORV  H112  C11  C06   110.40  3.000
 ORV  H111  C11  C06   108.06  3.000
 ORV  H112  C11  C13   110.18  3.000
 ORV  H111  C11  C13   109.99  3.000
 ORV  C06   C11  C13   111.41  3.000
 ORV  H141  C14  C15   119.81  3.000
 ORV  H141  C14  C13   119.28  3.000
 ORV  C15   C14  C13   120.91  3.000
 ORV  H161  C16  C17   120.22  3.000
 ORV  H161  C16  C15   120.26  3.000
 ORV  C17   C16  C15   119.52  3.000
 ORV  H181  C18  C17   119.59  3.000
 ORV  H181  C18  C13   119.53  3.000
 ORV  C17   C18  C13   120.88  3.000
 ORV  C04   C23  C28   120.33  3.000
 ORV  C28   C23  C24   118.49  3.000
 ORV  C04   C23  C24   121.18  3.000
 ORV  H251  C25  C26   120.12  3.000
 ORV  H251  C25  C24   119.79  3.000
 ORV  C26   C25  C24   120.09  3.000
 ORV  H271  C27  C28   119.86  3.000
 ORV  H271  C27  C26   119.95  3.000
 ORV  C28   C27  C26   120.19  3.000
 ORV  H311  C31  H312  108.54  3.000
 ORV  H311  C31  H313  107.89  3.000
 ORV  H312  C31  H313  108.07  3.000
 ORV  H311  C31  C09   111.59  3.000
 ORV  H312  C31  C09   110.00  3.000
 ORV  H313  C31  C09   110.64  3.000
 ORV  H352  C35  H351  108.10  3.000
 ORV  H352  C35  O36   111.44  3.000
 ORV  H351  C35  O36   109.45  3.000
 ORV  H352  C35  C22   109.07  3.000
 ORV  H351  C35  C22   113.57  3.000
 ORV  O36   C35  C22   105.25  3.000
 ORV  H371  C37  O39   108.05  3.000
 ORV  H371  C37  O36   109.78  3.000
 ORV  O39   C37  O36   110.52  3.000
 ORV  H371  C37  C38   113.83  3.000
 ORV  O39   C37  C38   108.11  3.000
 ORV  O36   C37  C38   106.55  3.000
 ORV  H381  C38  C41   111.68  3.000
 ORV  H381  C38  C37   111.11  3.000
 ORV  C41   C38  C37   102.85  3.000
 ORV  H381  C38  C22   108.60  3.000
 ORV  C41   C38  C22   118.11  3.000
 ORV  C37   C38  C22   104.03  3.000
 ORV  H402  C40  H401  108.06  3.000
 ORV  H402  C40  O39   111.26  3.000
 ORV  H401  C40  O39   108.11  3.000
 ORV  H402  C40  C41   111.47  3.000
 ORV  H401  C40  C41   113.50  3.000
 ORV  O39   C40  C41   104.40  3.000
 ORV  H411  C41  H412  106.85  3.000
 ORV  H411  C41  C40   112.75  3.000
 ORV  H412  C41  C40   109.94  3.000
 ORV  H411  C41  C38   115.21  3.000
 ORV  H412  C41  C38   109.26  3.000
 ORV  C40   C41  C38   102.78  3.000
 ORV  H011  N01  C19   118.12  3.000
 ORV  H011  N01  C02   117.83  3.000
 ORV  C19   N01  C02   123.71  3.000
 ORV  H071  N07  C08   117.83  3.000
 ORV  H071  N07  C06   117.50  3.000
 ORV  C08   N07  C06   124.52  3.000
 ORV  H291  N29  C30   118.84  3.000
 ORV  H291  N29  C09   117.87  3.000
 ORV  C30   N29  C09   122.79  3.000
 ORV  H101  O10  C05   108.54  3.000
 ORV  C19   O21  C22   118.31  3.000
 ORV  C34   O32  C30   117.04  3.000
 ORV  C37   O36  C35   107.88  3.000
 ORV  C40   O39  C37   109.07  3.000
 ORV  O12   C08  N07   124.30  3.000
 ORV  O12   C08  C09   121.47  3.000
 ORV  N07   C08  C09   114.22  3.000
 ORV  H031  C03  H032  106.18  3.000
 ORV  H031  C03  C05   109.42  3.000
 ORV  H032  C03  C05   108.78  3.000
 ORV  H031  C03  C02   109.03  3.000
 ORV  H032  C03  C02   108.76  3.000
 ORV  C05   C03  C02   114.35  3.000
 ORV  O21   C19  O20   123.83  3.000
 ORV  O20   C19  N01   125.84  3.000
 ORV  O21   C19  N01   110.32  3.000
 ORV  O33   C30  O32   123.97  3.000
 ORV  O32   C30  N29   110.92  3.000
 ORV  O33   C30  N29   125.09  3.000
 ORV  H341  C34  H342  109.00  3.000
 ORV  H341  C34  H343  109.04  3.000
 ORV  H342  C34  H343  109.17  3.000
 ORV  H341  C34  O32   111.90  3.000
 ORV  H342  C34  O32   111.76  3.000
 ORV  H343  C34  O32   105.86  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
 ORV  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 ORV  CONST_02  C16   C17  C18  C13     0.00   0.0  0
 ORV  CONST_03  C18   C13  C14  C15     0.00   0.0  0
 ORV  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 ORV  CONST_05  C14   C15  C16  C17     0.00   0.0  0
 ORV  CONST_06  C14   C13  C18  C17     0.00   0.0  0
 ORV  CONST_07  C27   C28  C23  C24     0.00   0.0  0
 ORV  CONST_08  C27   C26  C25  C24     0.00   0.0  0
 ORV  CONST_09  C23   C24  C25  C26     0.00   0.0  0
 ORV  CONST_10  C23   C28  C27  C26     0.00   0.0  0
 ORV  CONST_11  C25   C24  C23  C28     0.00   0.0  0
 ORV  CONST_12  C25   C26  C27  C28     0.00   0.0  0
 ORV  CONST_13  C11   C13  C14  C15   180.00   0.0  0
 ORV  CONST_14  C11   C13  C18  C17   180.00   0.0  0
 ORV  CONST_15  C25   C24  C23  C04   180.00   0.0  0
 ORV  CONST_16  C27   C28  C23  C04   180.00   0.0  0
 ORV  CONST_17  H151  C15  C14  C13   180.00   0.0  0
 ORV  CONST_18  H171  C17  C18  C13   180.00   0.0  0
 ORV  CONST_19  H281  C28  C23  C24   180.00   0.0  0
 ORV  CONST_20  H261  C26  C25  C24   180.00   0.0  0
 ORV  CONST_21  H241  C24  C25  C26   180.00   0.0  0
 ORV  CONST_22  H161  C16  C15  C14   180.00   0.0  0
 ORV  CONST_23  H181  C18  C13  C14   180.00   0.0  0
 ORV  CONST_24  H141  C14  C15  C16   180.00   0.0  0
 ORV  CONST_25  H251  C25  C24  C23   180.00   0.0  0
 ORV  CONST_26  H271  C27  C28  C23   180.00   0.0  0
 ORV  CONST_27  C09   C08  N07  C06   180.00   0.0  0
 ORV  CONST_28  O12   C08  N07  C06     0.00   0.0  0
 ORV  CONST_29  H071  N07  C08  C09     0.00   0.0  0
 ORV  Var_01    C41   C40  O39  C37    34.47  30.0  1
 ORV  Var_02    O39   C40  C41  C38   -35.00  30.0  1
 ORV  Var_03    H351  C35  O36  C37   161.27  30.0  1
 ORV  Var_04    C02   C04  C23  C24   113.00  30.0  2
 ORV  Var_05    C14   C13  C11  C06   107.54  30.0  2
 ORV  Var_06    N01   C19  O21  C22   178.73  30.0  1
 ORV  Var_07    O21   C19  N01  C02  -174.65  30.0  2
 ORV  Var_08    O33   C30  N29  C09    -3.09  30.0  2
 ORV  Var_09    H343  C34  O32  C30   177.76  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
 ORV  chir_01  C22  O21  C35  C38  negativ
 ORV  chir_02  C02  N01  C03  C04  positiv
 ORV  chir_03  C05  O10  C06  C03  positiv
 ORV  chir_04  C06  N07  C11  C05  negativ
 ORV  chir_05  C09  N29  C08  C31  positiv
 ORV  chir_06  C37  O36  O39  C38  negativ
 ORV  chir_07  C38  C22  C37  C41  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
 ORV  plan-1  C13   0.020
 ORV  plan-1  C15   0.020
 ORV  plan-1  C17   0.020
 ORV  plan-1  C11   0.020
 ORV  plan-1  C14   0.020
 ORV  plan-1  C16   0.020
 ORV  plan-1  C18   0.020
 ORV  plan-1  H151  0.020
 ORV  plan-1  H171  0.020
 ORV  plan-1  H141  0.020
 ORV  plan-1  H161  0.020
 ORV  plan-1  H181  0.020
 ORV  plan-2  C24   0.020
 ORV  plan-2  C26   0.020
 ORV  plan-2  C28   0.020
 ORV  plan-2  C04   0.020
 ORV  plan-2  C23   0.020
 ORV  plan-2  C25   0.020
 ORV  plan-2  C27   0.020
 ORV  plan-2  H241  0.020
 ORV  plan-2  H261  0.020
 ORV  plan-2  H281  0.020
 ORV  plan-2  H251  0.020
 ORV  plan-2  H271  0.020
 ORV  plan-3  C06   0.020
 ORV  plan-3  C09   0.020
 ORV  plan-3  N07   0.020
 ORV  plan-3  H071  0.020
 ORV  plan-3  C08   0.020
 ORV  plan-3  O12   0.020
 ORV  plan-4  N29   0.020
 ORV  plan-4  O32   0.020
 ORV  plan-4  O33   0.020
 ORV  plan-4  C30   0.020
 ORV  plan-5  N01   0.020
 ORV  plan-5  O20   0.020
 ORV  plan-5  O21   0.020
 ORV  plan-5  C19   0.020

