# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 14:30:21 2021
#   Inital geometry file: a 203 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45
#
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
 OR1  OR1  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate'  ligand  86  44  .  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_OR1
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
 OR1  C10   C  CH2   0  -0.520  18.2404  -11.8640  28.8558
 OR1  C13   C  CR16  0  -0.317  18.3212  -14.2988  28.2166
 OR1  C15   C  CR16  0  -0.274  19.2340  -15.9632  29.6942
 OR1  C17   C  CR16  0  -0.296  19.2194  -13.6443  30.3367
 OR1  C21   C  CH1   0   0.008  19.8229   -8.6914  34.0911
 OR1  C22   C  CR6   0   0.155  14.5500   -9.5959  34.1100
 OR1  C24   C  CR16  0  -0.241  14.9798  -11.0717  35.9783
 OR1  C26   C  CR16  0  -0.237  14.5411   -8.7476  36.3762
 OR1  C28   C  CH2   0  -0.200  20.8283   -7.5739  33.8945
 OR1  C02   C  CH1   0  -0.125  15.6768   -9.7066  31.8548
 OR1  C03   C  CH2   0  -0.469  15.4707   -9.5392  30.3515
 OR1  C04   C  CH2   0  -0.511  14.3955   -9.3849  32.6295
 OR1  C05   C  CH1   0   0.081  16.6602   -9.9727  29.4979
 OR1  C06   C  CH1   0  -0.126  17.0032  -11.4533  29.6652
 OR1  C08   C  C     0   0.503  15.2666  -13.1166  30.1826
 OR1  C12   C  CR6   0   0.156  18.6144  -13.2925  29.1314
 OR1  C14   C  CR16  0  -0.238  18.6277  -15.6255  28.4922
 OR1  C16   C  CR16  0  -0.242  19.5295  -14.9669  30.6172
 OR1  C23   C  CR16  0  -0.297  14.8401  -10.8637  34.6142
 OR1  C25   C  CR16  0  -0.269  14.8277  -10.0131  36.8662
 OR1  C27   C  CR16  0  -0.328  14.4096   -8.5425  35.0078
 OR1  C30   C  CR15  0   0.329  19.9741   -7.1637  35.9736
 OR1  C31   C  CR15  0  -0.420  19.5605   -8.6083  35.6026
 OR1  C33   C  CH2   0  -0.181  17.6813   -7.2281  36.0911
 OR1  C34   C  CH2   0  -0.471  18.1132   -8.6869  36.0865
 OR1  C35   C  CH2   0  -0.255  14.1717  -13.9944  29.6087
 OR1  C37   C  CR16  0  -0.238  11.2549  -16.1964  26.3421
 OR1  C38   C  CR16  0  -0.323  10.7946  -15.0486  26.9696
 OR1  C39   C  CR6   0   0.027  11.6731  -14.1914  27.6271
 OR1  C40   C  CR6   0   0.287  13.0279  -14.5231  27.6321
 OR1  C41   C  CR6   0   0.036  13.5209  -15.6622  26.9949
 OR1  C42   C  CR16  0  -0.324  12.6094  -16.4940  26.3501
 OR1  C44   C  CH3   0  -0.725  14.9902  -15.9676  26.9820
 OR1  N01   N  NH1   0  -0.652  16.7698   -8.8843  32.3287
 OR1  N07   N  NH1   0  -0.623  15.8794  -12.2975  29.3237
 OR1  O09   O  OH1   0  -0.678  16.4014   -9.7541  28.1262
 OR1  O11   O  O     0  -0.499  15.5284  -13.2124  31.3741
 OR1  O19   O  O     0  -0.509  18.1485  -10.5514  33.0409
 OR1  O20   O  O2    0  -0.495  18.6662   -8.3719  33.3242
 OR1  O29   O  O2    0  -0.502  20.4272   -6.5546  34.7862
 OR1  O32   O  O     0  -0.497  18.8538   -6.5089  36.4638
 OR1  O36   O  O2    0  -0.510  13.9103  -13.6790  28.2573
 OR1  H101  H  HCH2  0   0.252  19.0636  -11.1977  29.1287
 OR1  H102  H  HCH2  0   0.256  18.0591  -11.7220  27.7884
 OR1  H131  H  HCR6  0   0.241  17.8506  -14.0387  27.2757
 OR1  H151  H  HCR6  0   0.252  19.4755  -16.9956  29.9123
 OR1  H171  H  HCR6  0   0.240  19.4413  -12.8732  31.0666
 OR1  H211  H  HCH1  0   0.268  20.2231   -9.6589  33.7906
 OR1  H241  H  HCR6  0   0.251  15.2049  -12.0632  36.3505
 OR1  H261  H  HCR6  0   0.252  14.4237   -7.9149  37.0582
 OR1  H282  H  HCH2  0   0.254  20.8496   -7.1790  32.8781
 OR1  H021  H  HCH1  0   0.280  15.9407  -10.7420  32.0693
 OR1  H032  H  HCH2  0   0.241  15.2532   -8.4851  30.1421
 OR1  H031  H  HCH2  0   0.234  14.5840  -10.1022  30.0472
 OR1  H042  H  HCH2  0   0.248  14.0896   -8.3544  32.4268
 OR1  H041  H  HCH2  0   0.255  13.5970  -10.0245  32.2419
 OR1  H051  H  HCH1  0   0.210  17.5461   -9.4048  29.8167
 OR1  H061  H  HCH1  0   0.288  17.2321  -11.6261  30.7165
 OR1  H141  H  HCR6  0   0.249  18.3951  -16.3952  27.7670
 OR1  H161  H  HCR6  0   0.251  20.0030  -15.2229  31.5566
 OR1  H231  H  HCR6  0   0.244  14.9491  -11.6990  33.9314
 OR1  H251  H  HCR6  0   0.251  14.9346  -10.1745  37.9311
 OR1  H271  H  HCR6  0   0.245  14.1844   -7.5501  34.6348
 OR1  H301  H  HCR5  0   0.221  20.7582   -7.1110  36.7371
 OR1  H311  H  HCR5  0   0.288  20.1951   -9.3401  36.1030
 OR1  H331  H  HCH2  0   0.231  16.9039   -7.0099  36.8231
 OR1  H332  H  HCH2  0   0.213  17.3169   -6.9144  35.1077
 OR1  H341  H  HCH2  0   0.255  18.0944   -9.0839  37.1027
 OR1  H342  H  HCH2  0   0.266  17.4589   -9.3193  35.4883
 OR1  H351  H  HCH2  0   0.261  13.2794  -13.8682  30.2307
 OR1  H352  H  HCH2  0   0.259  14.4964  -15.0349  29.7219
 OR1  H371  H  HCR6  0   0.252  10.5595  -16.8533  25.8358
 OR1  H381  H  HCR6  0   0.250   9.7383  -14.8086  26.9503
 OR1  H421  H  HCR6  0   0.250  12.9701  -17.3847  25.8499
 OR1  H442  H  HCH3  0   0.247  15.5749  -15.1176  26.6294
 OR1  H443  H  HCH3  0   0.245  15.3695  -16.2233  27.9731
 OR1  H441  H  HCH3  0   0.250  15.1998  -16.8125  26.3279
 OR1  H011  H  HNH1  0   0.394  16.6499   -7.8827  32.3046
 OR1  H071  H  HNH1  0   0.400  15.5769  -12.3101  28.3615
 OR1  H091  H  HOH1  0   0.454  16.2278   -8.8170  27.9925
 OR1  C18   C  C     0   0.764  17.8751   -9.3754  32.9119
 OR1  C43   C  CH3   0  -0.719  11.1817  -12.9352  28.2860
 OR1  H281  H  HCH2  0   0.224  21.8313   -7.9468  34.1370
 OR1  H432  H  HCH3  0   0.245  11.3250  -12.9529  29.3678
 OR1  H433  H  HCH3  0   0.247  11.7004  -12.0530  27.9100
 OR1  H431  H  HCH3  0   0.248  10.1168  -12.7996  28.1043

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
 OR1  C42  C37   aromatic  1.387  0.020  1.387
 OR1  C42  C41   aromatic  1.392  0.020  1.392
 OR1  C37  C38   aromatic  1.387  0.020  1.387
 OR1  C44  C41   single    1.501  0.020  1.501
 OR1  C41  C40   aromatic  1.395  0.020  1.395
 OR1  C38  C39   aromatic  1.392  0.020  1.392
 OR1  C14  C13   aromatic  1.389  0.020  1.389
 OR1  C14  C15   aromatic  1.388  0.020  1.388
 OR1  C40  C39   aromatic  1.395  0.020  1.395
 OR1  C40  O36   single    1.372  0.020  1.372
 OR1  C13  C12   aromatic  1.391  0.020  1.391
 OR1  C39  C43   single    1.501  0.020  1.501
 OR1  O36  C35   single    1.412  0.020  1.412
 OR1  C15  C16   aromatic  1.390  0.020  1.390
 OR1  O09  C05   single    1.413  0.020  1.413
 OR1  C12  C10   single    1.502  0.020  1.502
 OR1  C12  C17   aromatic  1.394  0.020  1.394
 OR1  C10  C06   single    1.534  0.020  1.534
 OR1  N07  C06   single    1.446  0.020  1.446
 OR1  N07  C08   single    1.336  0.020  1.336
 OR1  C35  C08   single    1.516  0.020  1.516
 OR1  C06  C05   single    1.529  0.020  1.529
 OR1  C16  C17   aromatic  1.387  0.020  1.387
 OR1  C05  C03   single    1.527  0.020  1.527
 OR1  C08  O11   double    1.224  0.020  1.224
 OR1  C03  C02   single    1.527  0.020  1.527
 OR1  C02  N01   single    1.448  0.020  1.448
 OR1  C02  C04   single    1.531  0.020  1.531
 OR1  N01  C18   single    1.343  0.020  1.343
 OR1  C04  C22   single    1.503  0.020  1.503
 OR1  C18  O20   single    1.343  0.020  1.343
 OR1  C18  O19   double    1.214  0.020  1.214
 OR1  O20  C21   single    1.424  0.020  1.424
 OR1  C28  C21   single    1.516  0.020  1.516
 OR1  C28  O29   single    1.412  0.020  1.412
 OR1  C22  C27   aromatic  1.391  0.020  1.391
 OR1  C22  C23   aromatic  1.395  0.020  1.395
 OR1  C21  C31   single    1.536  0.020  1.536
 OR1  O29  C30   single    1.409  0.020  1.409
 OR1  C27  C26   aromatic  1.390  0.020  1.390
 OR1  C23  C24   aromatic  1.387  0.020  1.387
 OR1  O32  C30   single    1.387  0.020  1.387
 OR1  O32  C33   single    1.425  0.020  1.425
 OR1  C30  C31   single    1.548  0.020  1.548
 OR1  C33  C34   single    1.521  0.020  1.521
 OR1  C31  C34   single    1.528  0.020  1.528
 OR1  C26  C25   aromatic  1.387  0.020  1.387
 OR1  C24  C25   aromatic  1.390  0.020  1.390
 OR1  C10  H101  single    0.970  0.020  1.090
 OR1  C10  H102  single    0.970  0.020  1.090
 OR1  C13  H131  single    0.930  0.020  1.080
 OR1  C15  H151  single    0.930  0.020  1.080
 OR1  C17  H171  single    0.930  0.020  1.080
 OR1  C21  H211  single    0.970  0.020  1.090
 OR1  C24  H241  single    0.930  0.020  1.080
 OR1  C26  H261  single    0.930  0.020  1.080
 OR1  C28  H281  single    0.970  0.020  1.090
 OR1  C28  H282  single    0.970  0.020  1.090
 OR1  C02  H021  single    0.970  0.020  1.090
 OR1  C03  H032  single    0.970  0.020  1.090
 OR1  C03  H031  single    0.970  0.020  1.090
 OR1  C04  H042  single    0.970  0.020  1.090
 OR1  C04  H041  single    0.970  0.020  1.090
 OR1  C05  H051  single    0.970  0.020  1.090
 OR1  C06  H061  single    0.970  0.020  1.090
 OR1  C14  H141  single    0.930  0.020  1.080
 OR1  C16  H161  single    0.930  0.020  1.080
 OR1  C23  H231  single    0.930  0.020  1.080
 OR1  C25  H251  single    0.930  0.020  1.080
 OR1  C27  H271  single    0.930  0.020  1.080
 OR1  C30  H301  single    0.970  0.020  1.090
 OR1  C31  H311  single    0.970  0.020  1.090
 OR1  C33  H331  single    0.970  0.020  1.090
 OR1  C33  H332  single    0.970  0.020  1.090
 OR1  C34  H341  single    0.970  0.020  1.090
 OR1  C34  H342  single    0.970  0.020  1.090
 OR1  C35  H351  single    0.970  0.020  1.090
 OR1  C35  H352  single    0.970  0.020  1.090
 OR1  C37  H371  single    0.930  0.020  1.080
 OR1  C38  H381  single    0.930  0.020  1.080
 OR1  C42  H421  single    0.930  0.020  1.080
 OR1  C43  H432  single    0.970  0.020  1.090
 OR1  C43  H433  single    0.970  0.020  1.090
 OR1  C43  H431  single    0.970  0.020  1.090
 OR1  C44  H442  single    0.970  0.020  1.090
 OR1  C44  H443  single    0.970  0.020  1.090
 OR1  C44  H441  single    0.970  0.020  1.090
 OR1  N01  H011  single    0.860  0.020  1.020
 OR1  N07  H071  single    0.860  0.020  1.020
 OR1  O09  H091  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
 OR1  H102  C10  H101  106.84  3.000
 OR1  H102  C10  C12   110.14  3.000
 OR1  H101  C10  C12   110.26  3.000
 OR1  H102  C10  C06   110.30  3.000
 OR1  H101  C10  C06   108.19  3.000
 OR1  C12   C10  C06   111.00  3.000
 OR1  H131  C13  C14   119.81  3.000
 OR1  H131  C13  C12   119.27  3.000
 OR1  C14   C13  C12   120.92  3.000
 OR1  H151  C15  C16   120.16  3.000
 OR1  H151  C15  C14   120.27  3.000
 OR1  C16   C15  C14   119.57  3.000
 OR1  H171  C17  C16   119.73  3.000
 OR1  H171  C17  C12   119.43  3.000
 OR1  C16   C17  C12   120.84  3.000
 OR1  H211  C21  O20   110.43  3.000
 OR1  H211  C21  C31   112.47  3.000
 OR1  O20   C21  C31   112.27  3.000
 OR1  H211  C21  C28   112.04  3.000
 OR1  C31   C21  C28   101.60  3.000
 OR1  O20   C21  C28   107.67  3.000
 OR1  C27   C22  C23   118.42  3.000
 OR1  C23   C22  C04   120.32  3.000
 OR1  C27   C22  C04   121.26  3.000
 OR1  H241  C24  C25   120.04  3.000
 OR1  H241  C24  C23   119.77  3.000
 OR1  C25   C24  C23   120.20  3.000
 OR1  H261  C26  C27   119.76  3.000
 OR1  H261  C26  C25   120.11  3.000
 OR1  C27   C26  C25   120.13  3.000
 OR1  H282  C28  H281  108.13  3.000
 OR1  H282  C28  O29   109.42  3.000
 OR1  H281  C28  O29   111.43  3.000
 OR1  H282  C28  C21   113.62  3.000
 OR1  H281  C28  C21   109.09  3.000
 OR1  O29   C28  C21   105.17  3.000
 OR1  H021  C02  N01   107.00  3.000
 OR1  H021  C02  C04   107.61  3.000
 OR1  N01   C02  C04   110.29  3.000
 OR1  H021  C02  C03   109.32  3.000
 OR1  C04   C02  C03   111.23  3.000
 OR1  N01   C02  C03   111.22  3.000
 OR1  H031  C03  H032  106.32  3.000
 OR1  H031  C03  C05   109.27  3.000
 OR1  H032  C03  C05   108.71  3.000
 OR1  H031  C03  C02   109.09  3.000
 OR1  H032  C03  C02   108.68  3.000
 OR1  C05   C03  C02   114.47  3.000
 OR1  H041  C04  H042  106.32  3.000
 OR1  H041  C04  C02   107.98  3.000
 OR1  H042  C04  C02   109.77  3.000
 OR1  H041  C04  C22   109.99  3.000
 OR1  H042  C04  C22   110.08  3.000
 OR1  C02   C04  C22   112.50  3.000
 OR1  H051  C05  O09   110.44  3.000
 OR1  H051  C05  C06   106.72  3.000
 OR1  O09   C05  C06   107.29  3.000
 OR1  H051  C05  C03   108.60  3.000
 OR1  C06   C05  C03   112.86  3.000
 OR1  O09   C05  C03   110.86  3.000
 OR1  H061  C06  N07   107.36  3.000
 OR1  H061  C06  C05   107.83  3.000
 OR1  N07   C06  C05   111.41  3.000
 OR1  H061  C06  C10   107.29  3.000
 OR1  C05   C06  C10   112.48  3.000
 OR1  N07   C06  C10   110.23  3.000
 OR1  O11   C08  N07   125.17  3.000
 OR1  O11   C08  C35   118.54  3.000
 OR1  N07   C08  C35   116.29  3.000
 OR1  C17   C12  C13   118.52  3.000
 OR1  C17   C12  C10   120.45  3.000
 OR1  C13   C12  C10   120.98  3.000
 OR1  H141  C14  C15   120.06  3.000
 OR1  H141  C14  C13   119.90  3.000
 OR1  C15   C14  C13   120.04  3.000
 OR1  H161  C16  C17   119.91  3.000
 OR1  H161  C16  C15   119.98  3.000
 OR1  C17   C16  C15   120.11  3.000
 OR1  H231  C23  C24   119.58  3.000
 OR1  H231  C23  C22   119.57  3.000
 OR1  C24   C23  C22   120.85  3.000
 OR1  H251  C25  C26   120.27  3.000
 OR1  H251  C25  C24   120.27  3.000
 OR1  C26   C25  C24   119.46  3.000
 OR1  H271  C27  C26   119.58  3.000
 OR1  H271  C27  C22   119.48  3.000
 OR1  C26   C27  C22   120.94  3.000
 OR1  H301  C30  O32   108.00  3.000
 OR1  H301  C30  O29   109.65  3.000
 OR1  O32   C30  O29   110.69  3.000
 OR1  H301  C30  C31   113.78  3.000
 OR1  O32   C30  C31   108.02  3.000
 OR1  O29   C30  C31   106.70  3.000
 OR1  H311  C31  C34   111.80  3.000
 OR1  H311  C31  C30   111.15  3.000
 OR1  C34   C31  C30   103.02  3.000
 OR1  H311  C31  C21   108.41  3.000
 OR1  C34   C31  C21   118.07  3.000
 OR1  C30   C31  C21   103.92  3.000
 OR1  H332  C33  H331  107.97  3.000
 OR1  H332  C33  O32   111.36  3.000
 OR1  H331  C33  O32   108.07  3.000
 OR1  H332  C33  C34   111.50  3.000
 OR1  H331  C33  C34   113.36  3.000
 OR1  O32   C33  C34   104.55  3.000
 OR1  H342  C34  H341  106.86  3.000
 OR1  H342  C34  C33   112.83  3.000
 OR1  H341  C34  C33   109.95  3.000
 OR1  H342  C34  C31   115.15  3.000
 OR1  H341  C34  C31   109.26  3.000
 OR1  C33   C34  C31   102.74  3.000
 OR1  H352  C35  H351  106.99  3.000
 OR1  H352  C35  O36   111.46  3.000
 OR1  H351  C35  O36   111.53  3.000
 OR1  H352  C35  C08   107.26  3.000
 OR1  H351  C35  C08   107.86  3.000
 OR1  O36   C35  C08   111.51  3.000
 OR1  H371  C37  C42   120.00  3.000
 OR1  H371  C37  C38   120.05  3.000
 OR1  C42   C37  C38   119.95  3.000
 OR1  H381  C38  C39   119.15  3.000
 OR1  H381  C38  C37   119.93  3.000
 OR1  C39   C38  C37   120.92  3.000
 OR1  C43   C39  C40   121.02  3.000
 OR1  C43   C39  C38   121.05  3.000
 OR1  C40   C39  C38   117.91  3.000
 OR1  O36   C40  C41   118.89  3.000
 OR1  O36   C40  C39   118.69  3.000
 OR1  C41   C40  C39   122.40  3.000
 OR1  C44   C41  C42   121.03  3.000
 OR1  C44   C41  C40   121.07  3.000
 OR1  C42   C41  C40   117.89  3.000
 OR1  H421  C42  C41   119.14  3.000
 OR1  H421  C42  C37   119.93  3.000
 OR1  C41   C42  C37   120.93  3.000
 OR1  H441  C44  H443  107.27  3.000
 OR1  H441  C44  H442  107.91  3.000
 OR1  H443  C44  H442  106.85  3.000
 OR1  H441  C44  C41   110.58  3.000
 OR1  H443  C44  C41   112.34  3.000
 OR1  H442  C44  C41   111.67  3.000
 OR1  H011  N01  C18   118.11  3.000
 OR1  H011  N01  C02   117.80  3.000
 OR1  C18   N01  C02   123.78  3.000
 OR1  H071  N07  C08   117.91  3.000
 OR1  H071  N07  C06   117.74  3.000
 OR1  C08   N07  C06   124.23  3.000
 OR1  H091  O09  C05   108.57  3.000
 OR1  C18   O20  C21   118.44  3.000
 OR1  C30   O29  C28   108.13  3.000
 OR1  C33   O32  C30   109.50  3.000
 OR1  C40   O36  C35   114.69  3.000
 OR1  O20   C18  O19   123.96  3.000
 OR1  O19   C18  N01   125.85  3.000
 OR1  O20   C18  N01   110.18  3.000
 OR1  H431  C43  H433  107.88  3.000
 OR1  H431  C43  H432  107.21  3.000
 OR1  H433  C43  H432  107.01  3.000
 OR1  H431  C43  C39   110.56  3.000
 OR1  H433  C43  C39   111.71  3.000
 OR1  H432  C43  C39   112.24  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
 OR1  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 OR1  CONST_02  C16   C17  C12  C13     0.00   0.0  0
 OR1  CONST_03  C12   C13  C14  C15     0.00   0.0  0
 OR1  CONST_04  C12   C17  C16  C15     0.00   0.0  0
 OR1  CONST_05  C14   C13  C12  C17     0.00   0.0  0
 OR1  CONST_06  C14   C15  C16  C17     0.00   0.0  0
 OR1  CONST_07  C25   C26  C27  C22     0.00   0.0  0
 OR1  CONST_08  C25   C24  C23  C22     0.00   0.0  0
 OR1  CONST_09  C27   C22  C23  C24     0.00   0.0  0
 OR1  CONST_10  C27   C26  C25  C24     0.00   0.0  0
 OR1  CONST_11  C23   C22  C27  C26     0.00   0.0  0
 OR1  CONST_12  C23   C24  C25  C26     0.00   0.0  0
 OR1  CONST_13  C40   C41  C42  C37     0.00   0.0  0
 OR1  CONST_14  C40   C39  C38  C37     0.00   0.0  0
 OR1  CONST_15  C41   C42  C37  C38     0.00   0.0  0
 OR1  CONST_16  C41   C40  C39  C38     0.00   0.0  0
 OR1  CONST_17  C42   C37  C38  C39     0.00   0.0  0
 OR1  CONST_18  C42   C41  C40  C39     0.00   0.0  0
 OR1  CONST_19  C14   C13  C12  C10   180.00   0.0  0
 OR1  CONST_20  C16   C17  C12  C10   180.00   0.0  0
 OR1  CONST_21  C04   C22  C23  C24   180.00   0.0  0
 OR1  CONST_22  C04   C22  C27  C26   180.00   0.0  0
 OR1  CONST_23  C44   C41  C42  C37   180.00   0.0  0
 OR1  CONST_24  C43   C39  C38  C37   180.00   0.0  0
 OR1  CONST_25  O36   C40  C39  C38   180.00   0.0  0
 OR1  CONST_26  C44   C41  C40  C39   180.00   0.0  0
 OR1  CONST_27  C43   C39  C40  C41   180.00   0.0  0
 OR1  CONST_28  O36   C40  C41  C42   180.00   0.0  0
 OR1  CONST_29  H151  C15  C14  C13   180.00   0.0  0
 OR1  CONST_30  H171  C17  C12  C13   180.00   0.0  0
 OR1  CONST_31  H131  C13  C14  C15   180.00   0.0  0
 OR1  CONST_32  H261  C26  C27  C22   180.00   0.0  0
 OR1  CONST_33  H241  C24  C23  C22   180.00   0.0  0
 OR1  CONST_34  H141  C14  C13  C12   180.00   0.0  0
 OR1  CONST_35  H161  C16  C17  C12   180.00   0.0  0
 OR1  CONST_36  H271  C27  C22  C23   180.00   0.0  0
 OR1  CONST_37  H251  C25  C24  C23   180.00   0.0  0
 OR1  CONST_38  H231  C23  C24  C25   180.00   0.0  0
 OR1  CONST_39  H421  C42  C37  C38   180.00   0.0  0
 OR1  CONST_40  H371  C37  C38  C39   180.00   0.0  0
 OR1  CONST_41  H381  C38  C39  C40   180.00   0.0  0
 OR1  CONST_42  C35   C08  N07  C06   180.00   0.0  0
 OR1  CONST_43  O11   C08  N07  C06     0.00   0.0  0
 OR1  CONST_44  H071  N07  C08  C35     0.00   0.0  0
 OR1  Var_01    C34   C33  O32  C30    32.82  30.0  1
 OR1  Var_02    O32   C33  C34  C31   -34.53  30.0  1
 OR1  Var_03    H281  C28  O29  C30   -80.05  30.0  1
 OR1  Var_04    C06   C10  C12  C13   103.44  30.0  2
 OR1  Var_05    C27   C22  C04  C02   118.05  30.0  2
 OR1  Var_06    C41   C40  O36  C35   -89.10  30.0  2
 OR1  Var_07    H432  C43  C39  C38   115.84  30.0  2
 OR1  Var_08    H442  C44  C41  C40   -52.03  30.0  2
 OR1  Var_09    N01   C18  O20  C21   173.62  30.0  1
 OR1  Var_10    H351  C35  O36  C40   -65.71  30.0  3
 OR1  Var_11    O20   C18  N01  C02  -175.87  30.0  2
 OR1  Var_12    O36   C35  C08  N07    -5.83  30.0  1

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
 OR1  chir_01  C21  O20  C28  C31  negativ
 OR1  chir_02  C02  N01  C03  C04  positiv
 OR1  chir_03  C05  O09  C06  C03  positiv
 OR1  chir_04  C06  N07  C10  C05  negativ
 OR1  chir_05  C30  O29  O32  C31  negativ
 OR1  chir_06  C31  C21  C30  C34  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
 OR1  plan-1  C22   0.020
 OR1  plan-1  C24   0.020
 OR1  plan-1  C26   0.020
 OR1  plan-1  C04   0.020
 OR1  plan-1  C23   0.020
 OR1  plan-1  C25   0.020
 OR1  plan-1  C27   0.020
 OR1  plan-1  H241  0.020
 OR1  plan-1  H261  0.020
 OR1  plan-1  H231  0.020
 OR1  plan-1  H251  0.020
 OR1  plan-1  H271  0.020
 OR1  plan-2  C10   0.020
 OR1  plan-2  C13   0.020
 OR1  plan-2  C15   0.020
 OR1  plan-2  C17   0.020
 OR1  plan-2  C12   0.020
 OR1  plan-2  C14   0.020
 OR1  plan-2  C16   0.020
 OR1  plan-2  H131  0.020
 OR1  plan-2  H151  0.020
 OR1  plan-2  H171  0.020
 OR1  plan-2  H141  0.020
 OR1  plan-2  H161  0.020
 OR1  plan-3  C37   0.020
 OR1  plan-3  C38   0.020
 OR1  plan-3  C39   0.020
 OR1  plan-3  C40   0.020
 OR1  plan-3  C41   0.020
 OR1  plan-3  C42   0.020
 OR1  plan-3  C44   0.020
 OR1  plan-3  O36   0.020
 OR1  plan-3  H371  0.020
 OR1  plan-3  H381  0.020
 OR1  plan-3  H421  0.020
 OR1  plan-3  C43   0.020
 OR1  plan-4  C06   0.020
 OR1  plan-4  C08   0.020
 OR1  plan-4  C35   0.020
 OR1  plan-4  N07   0.020
 OR1  plan-4  O11   0.020
 OR1  plan-4  H071  0.020
 OR1  plan-5  N01   0.020
 OR1  plan-5  O19   0.020
 OR1  plan-5  O20   0.020
 OR1  plan-5  C18   0.020

