# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 23:15:45 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4O[C@@H]5OCC[C@@H]5[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
 G52  G52  '(3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate'  ligand  82  42  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_G52
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
 G52  C2    C  CR6   0   0.404   8.0760   0.2431   1.3252
 G52  C3    C  CR16  0  -0.377   7.5908   1.5338   1.1205
 G52  C4    C  CR16  0  -0.220   6.2238   1.7495   1.0217
 G52  C5    C  CR6   0  -0.211   5.3452   0.6848   1.1198
 G52  C6    C  CR16  0  -0.201   5.8229  -0.6085   1.3255
 G52  C7    C  CR16  0  -0.332   7.1771  -0.8277   1.4269
 G52  S8    S  S     0   1.368   3.6061   0.9381   1.0031
 G52  O9    O  OS    0  -0.661   2.9446   0.1390   2.0278
 G52  O10   O  OS    0  -0.655   3.3692   2.3768   0.9918
 G52  N11   N  N     0  -0.596   3.2221   0.2566  -0.4442
 G52  C12   C  CH2   0  -0.260   3.7501   0.9036  -1.6440
 G52  C13   C  CH1   0  -0.272   4.2202  -0.0878  -2.7075
 G52  C14   C  CH3   0  -0.649   4.8195   0.6987  -3.8690
 G52  C15   C  CH3   0  -0.643   5.2200  -1.0902  -2.1463
 G52  C16   C  CH2   0  -0.326   2.0358  -0.5806  -0.5324
 G52  C17   C  CH1   0   0.006   0.7020   0.1424  -0.3465
 G52  O18   O  OH1   0  -0.654   0.5080   1.1897  -1.2680
 G52  C19   C  CH1   0  -0.093  -0.4619  -0.8590  -0.3443
 G52  N20   N  NH1   0  -0.665  -1.6781  -0.1834   0.0484
 G52  C21   C  C     0   0.778  -2.5946  -0.7706   0.8449
 G52  O22   O  O     0  -0.502  -2.4098  -1.7466   1.5384
 G52  O23   O  O2    0  -0.495  -3.7569  -0.1034   0.7915
 G52  C24   C  CH1   0  -0.000  -4.8628  -0.6463   1.5050
 G52  C25   C  CH2   0  -0.188  -4.8935  -0.1505   2.9384
 G52  O26   O  O2    0  -0.499  -5.4526   1.1518   2.8748
 G52  C27   C  CH1   0   0.329  -6.3324   1.2407   1.7872
 G52  O28   O  O2    0  -0.508  -5.9983   2.3280   0.9720
 G52  C29   C  CR15  0   0.321  -5.6455   1.9263  -0.3416
 G52  C30   C  CR15  0  -0.355  -6.1215   0.4793  -0.4767
 G52  C31   C  CH1   0  -0.413  -6.1483  -0.0342   0.9489
 G52  C32   C  CH2   0  -0.559  -0.6559  -1.5771  -1.6939
 G52  C33   C  CR16  0  -0.314  -3.0973  -2.0896  -2.0401
 G52  C34   C  CR16  0  -0.239  -4.1951  -2.9327  -1.9268
 G52  C35   C  CR16  0  -0.268  -4.0365  -4.2202  -1.4333
 G52  C36   C  CR16  0  -0.241  -2.7727  -4.6596  -1.0600
 G52  C37   C  CR16  0  -0.288  -1.6806  -3.8111  -1.1683
 G52  C38   C  CR6   0   0.143  -1.8284  -2.5152  -1.6551
 G52  O39   O  O2    0  -0.459   9.3714  -0.0658   1.4360
 G52  C40   C  CH3   0  -0.442  10.3322   0.9742   1.3709
 G52  O41   O  O     0  -0.501  -6.3292   2.6937  -1.2747
 G52  C42   C  CH2   0  -0.163  -7.3496   1.9298  -1.9174
 G52  C43   C  CH2   0  -0.491  -7.5105   0.6616  -1.0949
 G52  H3    H  HCR6  0   0.293   8.2557   2.3818   1.0387
 G52  H4    H  HCR6  0   0.286   5.8604   2.7557   0.8643
 G52  H6    H  HCR6  0   0.283   5.1432  -1.4472   1.3998
 G52  H7    H  HCR6  0   0.278   7.5565  -1.8285   1.5877
 G52  H12   H  HCH2  0   0.254   3.0183   1.5958  -2.0681
 G52  H12A  H  HCH2  0   0.247   4.6163   1.5057  -1.3568
 G52  H13   H  HCH1  0   0.230   3.3555  -0.6359  -3.0974
 G52  H14   H  HCH3  0   0.219   5.7170   1.2369  -3.5548
 G52  H14A  H  HCH3  0   0.235   5.0999   0.0320  -4.6849
 G52  H14B  H  HCH3  0   0.230   4.1149   1.4300  -4.2690
 G52  H15   H  HCH3  0   0.216   6.0883  -0.5801  -1.7220
 G52  H15A  H  HCH3  0   0.233   4.7831  -1.7056  -1.3593
 G52  H15B  H  HCH3  0   0.231   5.5758  -1.7594  -2.9310
 G52  H16   H  HCH2  0   0.263   2.0774  -1.0596  -1.5124
 G52  H16A  H  HCH2  0   0.276   2.1050  -1.3938   0.1916
 G52  H17   H  HCH1  0   0.256   0.6996   0.6187   0.6371
 G52  HO18  H  HOH1  0   0.449   0.5499   0.8425  -2.1654
 G52  H19   H  HCH1  0   0.272  -0.2493  -1.6070   0.4212
 G52  HN20  H  HNH1  0   0.393  -1.9858   0.5821  -0.5330
 G52  H24   H  HCH1  0   0.273  -4.8651  -1.7341   1.4357
 G52  H25   H  HCH2  0   0.227  -5.5193  -0.8191   3.5407
 G52  H25A  H  HCH2  0   0.253  -3.9105  -0.0944   3.4066
 G52  H27   H  HCH1  0   0.221  -7.3512   1.3862   2.1618
 G52  H29   H  HCR5  0   0.225  -4.5731   2.0787  -0.4883
 G52  H30   H  HCR5  0   0.284  -5.4751  -0.1008  -1.1364
 G52  H31   H  HCH1  0   0.306  -6.9601  -0.7436   1.1166
 G52  H32   H  HCH2  0   0.250  -0.8076  -0.8390  -2.4871
 G52  H32A  H  HCH2  0   0.267   0.2510  -2.1311  -1.9465
 G52  H34   H  HCR6  0   0.250  -5.1746  -2.5839  -2.2291
 G52  H35   H  HCR6  0   0.252  -4.8902  -4.8797  -1.3463
 G52  H36   H  HCR6  0   0.252  -2.6376  -5.6648  -0.6811
 G52  H37   H  HCR6  0   0.244  -0.6996  -4.1582  -0.8643
 G52  H40   H  HCH3  0   0.266  11.3016   0.5045   1.5132
 G52  H40A  H  HCH3  0   0.236  10.3212   1.4751   0.4002
 G52  H40B  H  HCH3  0   0.236  10.1782   1.7169   2.1569
 G52  H42   H  HCH2  0   0.234  -8.2650   2.5214  -1.9688
 G52  H42A  H  HCH2  0   0.217  -7.0366   1.7017  -2.9408
 G52  H43   H  HCH2  0   0.265  -7.8100  -0.1909  -1.7031
 G52  H43A  H  HCH2  0   0.249  -8.2702   0.7948  -0.3214
 G52  H33   H  HCR6  0   0.246  -3.2313  -1.0890  -2.4355

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
 G52  C3   C2    aromatic  1.394  0.020  1.394
 G52  O39  C2    single    1.336  0.020  1.336
 G52  C2   C7    aromatic  1.402  0.020  1.402
 G52  C3   C4    aromatic  1.387  0.020  1.387
 G52  C3   H3    single    0.930  0.020  1.080
 G52  C4   C5    aromatic  1.384  0.020  1.384
 G52  C4   H4    single    0.930  0.020  1.080
 G52  C5   C6    aromatic  1.394  0.020  1.394
 G52  C5   S8    single    1.761  0.020  1.761
 G52  C7   C6    aromatic  1.376  0.020  1.376
 G52  C6   H6    single    0.930  0.020  1.080
 G52  C7   H7    single    0.930  0.020  1.080
 G52  O9   S8    double    1.458  0.020  1.458
 G52  S8   O10   double    1.458  0.020  1.458
 G52  S8   N11   single    1.645  0.020  1.645
 G52  N11  C16   single    1.455  0.020  1.455
 G52  N11  C12   single    1.462  0.020  1.462
 G52  C12  C13   single    1.528  0.020  1.528
 G52  C12  H12   single    0.970  0.020  1.090
 G52  C12  H12A  single    0.970  0.020  1.090
 G52  C14  C13   single    1.525  0.020  1.525
 G52  C13  C15   single    1.523  0.020  1.523
 G52  C13  H13   single    0.970  0.020  1.090
 G52  C14  H14   single    0.970  0.020  1.090
 G52  C14  H14A  single    0.970  0.020  1.090
 G52  C14  H14B  single    0.970  0.020  1.090
 G52  C15  H15   single    0.970  0.020  1.090
 G52  C15  H15A  single    0.970  0.020  1.090
 G52  C15  H15B  single    0.970  0.020  1.090
 G52  C16  C17   single    1.529  0.020  1.529
 G52  C16  H16   single    0.970  0.020  1.090
 G52  C16  H16A  single    0.970  0.020  1.090
 G52  C19  C17   single    1.535  0.020  1.535
 G52  C17  O18   single    1.408  0.020  1.408
 G52  C17  H17   single    0.970  0.020  1.090
 G52  O18  HO18  single    0.850  0.020  0.980
 G52  C32  C19   single    1.541  0.020  1.541
 G52  C19  N20   single    1.446  0.020  1.446
 G52  C19  H19   single    0.970  0.020  1.090
 G52  N20  C21   single    1.349  0.020  1.349
 G52  N20  HN20  single    0.890  0.020  1.040
 G52  O22  C21   double    1.211  0.020  1.211
 G52  C21  O23   single    1.341  0.020  1.341
 G52  O23  C24   single    1.424  0.020  1.424
 G52  C31  C24   single    1.529  0.020  1.529
 G52  C24  C25   single    1.517  0.020  1.517
 G52  C24  H24   single    0.970  0.020  1.090
 G52  O26  C25   single    1.419  0.020  1.419
 G52  C25  H25   single    0.970  0.020  1.090
 G52  C25  H25A  single    0.970  0.020  1.090
 G52  C27  O26   single    1.402  0.020  1.402
 G52  C31  C27   single    1.537  0.020  1.537
 G52  O28  C27   single    1.399  0.020  1.399
 G52  C27  H27   single    0.970  0.020  1.090
 G52  C29  O28   single    1.418  0.020  1.418
 G52  O41  C29   single    1.388  0.020  1.388
 G52  C30  C29   single    1.529  0.020  1.529
 G52  C29  H29   single    0.970  0.020  1.090
 G52  C43  C30   single    1.531  0.020  1.531
 G52  C30  C31   single    1.515  0.020  1.515
 G52  C30  H30   single    0.970  0.020  1.090
 G52  C31  H31   single    0.970  0.020  1.090
 G52  C38  C32   single    1.502  0.020  1.502
 G52  C32  H32   single    0.970  0.020  1.090
 G52  C32  H32A  single    0.970  0.020  1.090
 G52  C34  C33   aromatic  1.389  0.020  1.389
 G52  C33  C38   aromatic  1.393  0.020  1.393
 G52  C33  H33   single    0.930  0.020  1.080
 G52  C35  C34   aromatic  1.388  0.020  1.388
 G52  C34  H34   single    0.930  0.020  1.080
 G52  C35  C36   aromatic  1.389  0.020  1.389
 G52  C35  H35   single    0.930  0.020  1.080
 G52  C36  C37   aromatic  1.387  0.020  1.387
 G52  C36  H36   single    0.930  0.020  1.080
 G52  C37  C38   aromatic  1.392  0.020  1.392
 G52  C37  H37   single    0.930  0.020  1.080
 G52  O39  C40   single    1.417  0.020  1.417
 G52  C40  H40   single    0.970  0.020  1.090
 G52  C40  H40A  single    0.970  0.020  1.090
 G52  C40  H40B  single    0.970  0.020  1.090
 G52  C42  O41   single    1.428  0.020  1.428
 G52  C43  C42   single    1.520  0.020  1.520
 G52  C42  H42   single    0.970  0.020  1.090
 G52  C42  H42A  single    0.970  0.020  1.090
 G52  C43  H43   single    0.970  0.020  1.090
 G52  C43  H43A  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
 G52  O39   C2   C7    116.04  3.000
 G52  C7    C2   C3    119.65  3.000
 G52  O39   C2   C3    124.31  3.000
 G52  H3    C3   C4    118.60  3.000
 G52  H3    C3   C2    121.57  3.000
 G52  C4    C3   C2    119.83  3.000
 G52  H4    C4   C5    120.86  3.000
 G52  H4    C4   C3    119.09  3.000
 G52  C5    C4   C3    120.06  3.000
 G52  S8    C5   C6    118.79  3.000
 G52  S8    C5   C4    120.76  3.000
 G52  C6    C5   C4    120.44  3.000
 G52  H6    C6   C7    119.32  3.000
 G52  H6    C6   C5    120.93  3.000
 G52  C7    C6   C5    119.75  3.000
 G52  H7    C7   C6    120.23  3.000
 G52  H7    C7   C2    119.50  3.000
 G52  C6    C7   C2    120.28  3.000
 G52  N11   S8   O10   111.35  3.000
 G52  N11   S8   O9    106.58  3.000
 G52  O10   S8   O9    118.19  3.000
 G52  N11   S8   C5    103.25  3.000
 G52  O10   S8   C5    107.63  3.000
 G52  O9    S8   C5    108.81  3.000
 G52  C16   N11  C12   119.97  3.000
 G52  C12   N11  S8    117.02  3.000
 G52  C16   N11  S8    118.82  3.000
 G52  H12A  C12  H12   106.47  3.000
 G52  H12A  C12  C13   107.24  3.000
 G52  H12   C12  C13   110.30  3.000
 G52  H12A  C12  N11   108.32  3.000
 G52  H12   C12  N11   110.92  3.000
 G52  C13   C12  N11   113.28  3.000
 G52  H13   C13  C15   108.67  3.000
 G52  H13   C13  C14   107.28  3.000
 G52  C15   C13  C14   111.22  3.000
 G52  H13   C13  C12   109.23  3.000
 G52  C15   C13  C12   111.87  3.000
 G52  C14   C13  C12   108.44  3.000
 G52  H14B  C14  H14A  107.55  3.000
 G52  H14B  C14  H14   107.80  3.000
 G52  H14A  C14  H14   107.77  3.000
 G52  H14B  C14  C13   111.77  3.000
 G52  H14A  C14  C13   110.82  3.000
 G52  H14   C14  C13   110.96  3.000
 G52  H15B  C15  H15A  107.67  3.000
 G52  H15B  C15  H15   107.85  3.000
 G52  H15A  C15  H15   107.55  3.000
 G52  H15B  C15  C13   110.66  3.000
 G52  H15A  C15  C13   111.99  3.000
 G52  H15   C15  C13   110.95  3.000
 G52  H16A  C16  H16   105.44  3.000
 G52  H16A  C16  C17   109.10  3.000
 G52  H16   C16  C17   110.49  3.000
 G52  H16A  C16  N11   109.69  3.000
 G52  H16   C16  N11   106.01  3.000
 G52  C17   C16  N11   115.60  3.000
 G52  H17   C17  C19   106.34  3.000
 G52  H17   C17  O18   105.34  3.000
 G52  C19   C17  O18   112.43  3.000
 G52  H17   C17  C16   108.51  3.000
 G52  O18   C17  C16   113.10  3.000
 G52  C19   C17  C16   110.68  3.000
 G52  HO18  O18  C17   109.60  3.000
 G52  H19   C19  C32   108.63  3.000
 G52  H19   C19  N20   107.08  3.000
 G52  C32   C19  N20   110.48  3.000
 G52  H19   C19  C17   107.48  3.000
 G52  N20   C19  C17   109.47  3.000
 G52  C32   C19  C17   113.46  3.000
 G52  HN20  N20  C21   117.59  3.000
 G52  HN20  N20  C19   117.03  3.000
 G52  C21   N20  C19   121.91  3.000
 G52  O23   C21  O22   123.76  3.000
 G52  O23   C21  N20   110.41  3.000
 G52  O22   C21  N20   125.81  3.000
 G52  C24   O23  C21   117.61  3.000
 G52  H24   C24  C31   112.01  3.000
 G52  H24   C24  C25   112.71  3.000
 G52  C31   C24  C25   101.29  3.000
 G52  H24   C24  O23   110.51  3.000
 G52  C25   C24  O23   111.39  3.000
 G52  C31   C24  O23   108.56  3.000
 G52  H25A  C25  H25   108.07  3.000
 G52  H25A  C25  O26   109.11  3.000
 G52  H25   C25  O26   111.07  3.000
 G52  H25A  C25  C24   113.85  3.000
 G52  H25   C25  C24   109.36  3.000
 G52  O26   C25  C24   105.40  3.000
 G52  C27   O26  C25   109.90  3.000
 G52  H27   C27  C31   114.10  3.000
 G52  H27   C27  O28   108.55  3.000
 G52  C31   C27  O28   107.35  3.000
 G52  H27   C27  O26   109.08  3.000
 G52  O28   C27  O26   110.57  3.000
 G52  C31   C27  O26   107.18  3.000
 G52  C29   O28  C27   112.27  3.000
 G52  H29   C29  O41   108.41  3.000
 G52  H29   C29  C30   115.18  3.000
 G52  O41   C29  C30   108.08  3.000
 G52  H29   C29  O28   109.20  3.000
 G52  C30   C29  O28   105.81  3.000
 G52  O41   C29  O28   110.09  3.000
 G52  H30   C30  C43   110.90  3.000
 G52  H30   C30  C31   113.53  3.000
 G52  C43   C30  C31   113.84  3.000
 G52  H30   C30  C29   111.85  3.000
 G52  C31   C30  C29   104.06  3.000
 G52  C43   C30  C29   101.85  3.000
 G52  H31   C31  C30   112.21  3.000
 G52  H31   C31  C27   111.49  3.000
 G52  C30   C31  C27   103.54  3.000
 G52  H31   C31  C24   108.03  3.000
 G52  C30   C31  C24   117.58  3.000
 G52  C27   C31  C24   103.56  3.000
 G52  H32A  C32  H32   106.84  3.000
 G52  H32A  C32  C38   109.71  3.000
 G52  H32   C32  C38   109.38  3.000
 G52  H32A  C32  C19   109.53  3.000
 G52  H32   C32  C19   109.75  3.000
 G52  C38   C32  C19   111.51  3.000
 G52  H33   C33  C38   119.70  3.000
 G52  H33   C33  C34   119.49  3.000
 G52  C38   C33  C34   120.81  3.000
 G52  H34   C34  C35   120.09  3.000
 G52  H34   C34  C33   119.79  3.000
 G52  C35   C34  C33   120.12  3.000
 G52  H35   C35  C36   120.22  3.000
 G52  H35   C35  C34   120.24  3.000
 G52  C36   C35  C34   119.53  3.000
 G52  H36   C36  C37   119.80  3.000
 G52  H36   C36  C35   120.08  3.000
 G52  C37   C36  C35   120.12  3.000
 G52  H37   C37  C38   119.48  3.000
 G52  H37   C37  C36   119.65  3.000
 G52  C38   C37  C36   120.87  3.000
 G52  C37   C38  C33   118.54  3.000
 G52  C37   C38  C32   120.50  3.000
 G52  C33   C38  C32   120.88  3.000
 G52  C40   O39  C2    118.93  3.000
 G52  H40B  C40  H40A  109.04  3.000
 G52  H40B  C40  H40   108.99  3.000
 G52  H40A  C40  H40   108.88  3.000
 G52  H40B  C40  O39   111.73  3.000
 G52  H40A  C40  O39   111.74  3.000
 G52  H40   C40  O39   106.35  3.000
 G52  C42   O41  C29   111.03  3.000
 G52  H42A  C42  H42   108.00  3.000
 G52  H42A  C42  C43   111.25  3.000
 G52  H42   C42  C43   112.89  3.000
 G52  H42A  C42  O41   109.16  3.000
 G52  H42   C42  O41   109.32  3.000
 G52  C43   C42  O41   106.17  3.000
 G52  H43A  C43  H43   107.44  3.000
 G52  H43A  C43  C42   110.80  3.000
 G52  H43   C43  C42   112.33  3.000
 G52  H43A  C43  C30   111.06  3.000
 G52  H43   C43  C30   112.44  3.000
 G52  C42   C43  C30   102.81  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
 G52  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 G52  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 G52  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 G52  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 G52  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 G52  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 G52  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 G52  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 G52  CONST_09  C37  C38  C33  C34     0.00   0.0  0
 G52  CONST_10  C37  C36  C35  C34     0.00   0.0  0
 G52  CONST_11  C38  C33  C34  C35     0.00   0.0  0
 G52  CONST_12  C38  C37  C36  C35     0.00   0.0  0
 G52  CONST_13  S8   C5   C4   C3    180.00   0.0  0
 G52  CONST_14  O39  C2   C3   C4    180.00   0.0  0
 G52  CONST_15  O39  C2   C7   C6    180.00   0.0  0
 G52  CONST_16  S8   C5   C6   C7    180.00   0.0  0
 G52  CONST_17  C34  C33  C38  C32   180.00   0.0  0
 G52  CONST_18  C36  C37  C38  C32   180.00   0.0  0
 G52  CONST_19  H4   C4   C3   C2    180.00   0.0  0
 G52  CONST_20  H6   C6   C7   C2    180.00   0.0  0
 G52  CONST_21  H7   C7   C2   C3    180.00   0.0  0
 G52  CONST_22  H3   C3   C4   C5    180.00   0.0  0
 G52  CONST_23  H35  C35  C34  C33   180.00   0.0  0
 G52  CONST_24  H37  C37  C38  C33   180.00   0.0  0
 G52  CONST_25  H36  C36  C35  C34   180.00   0.0  0
 G52  CONST_26  H33  C33  C34  C35   180.00   0.0  0
 G52  CONST_27  H34  C34  C35  C36   180.00   0.0  0
 G52  Var_01    C43  C42  O41  C29    13.22  30.0  1
 G52  Var_02    O41  C42  C43  C30   -27.83  30.0  1
 G52  Var_03    H25  C25  O26  C27   -88.98  30.0  1
 G52  Var_04    O9   S8   C5   C4   -136.96  30.0  2
 G52  Var_05    C33  C38  C32  C19    91.88  30.0  3
 G52  Var_06    C16  N11  S8   C5    136.25  30.0  3
 G52  Var_07    H40  C40  O39  C2    178.27  30.0  3
 G52  Var_08    C17  C16  N11  S8     67.09  30.0  3
 G52  Var_09    C13  C12  N11  S8    140.31  30.0  3
 G52  Var_10    C14  C13  C12  N11  -176.80  30.0  3
 G52  Var_11    O22  C21  N20  C19    16.90  30.0  2
 G52  Var_12    H14  C14  C13  C12    64.59  30.0  3
 G52  Var_13    H15  C15  C13  C12   -57.80  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
 G52  chir_01  C17  C16  C19  O18  positiv
 G52  chir_02  C19  N20  C32  C17  negativ
 G52  chir_03  C24  O23  C25  C31  negativ
 G52  chir_04  C27  O26  O28  C31  negativ
 G52  chir_05  C29  O41  O28  C30  negativ
 G52  chir_06  C30  C29  C43  C31  positiv
 G52  chir_07  C31  C24  C27  C30  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
 G52  plan-1  C2   0.020
 G52  plan-1  C3   0.020
 G52  plan-1  C4   0.020
 G52  plan-1  C5   0.020
 G52  plan-1  C6   0.020
 G52  plan-1  C7   0.020
 G52  plan-1  S8   0.020
 G52  plan-1  O39  0.020
 G52  plan-1  H3   0.020
 G52  plan-1  H4   0.020
 G52  plan-1  H6   0.020
 G52  plan-1  H7   0.020
 G52  plan-2  C32  0.020
 G52  plan-2  C33  0.020
 G52  plan-2  C34  0.020
 G52  plan-2  C35  0.020
 G52  plan-2  C36  0.020
 G52  plan-2  C37  0.020
 G52  plan-2  C38  0.020
 G52  plan-2  H34  0.020
 G52  plan-2  H35  0.020
 G52  plan-2  H36  0.020
 G52  plan-2  H37  0.020
 G52  plan-2  H33  0.020
 G52  plan-3  N20  0.020
 G52  plan-3  C21  0.020
 G52  plan-3  O22  0.020
 G52  plan-3  O23  0.020

