# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 11:01:28 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4
#
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
 A60  A60  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate'  ligand  81  40  .  2022-07-24  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_A60
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
 A60  N1    N  NH2   0  -0.857   0.9739   3.7538  -0.8657
 A60  C2    C  CR6   0   0.363  -0.2278   3.1291  -0.9358
 A60  C3    C  CR16  0  -0.303  -0.4906   2.1806  -1.9382
 A60  C4    C  CR16  0  -0.239  -1.6892   1.5008  -1.9693
 A60  C5    C  CR6   0  -0.246  -2.6552   1.7419  -0.9962
 A60  C6    C  CR16  0  -0.226  -2.4227   2.6987  -0.0096
 A60  C7    C  CR16  0  -0.321  -1.2318   3.3900   0.0155
 A60  S8    S  S     0   1.383  -4.0813   0.7280  -0.8825
 A60  O9    O  OS    0  -0.657  -5.1769   1.5140  -0.3316
 A60  O10   O  OS    0  -0.666  -4.2658   0.0903  -2.1817
 A60  N11   N  N     0  -0.588  -3.6941  -0.4264   0.2328
 A60  C12   C  CH2   0  -0.318  -4.4619  -0.6127   1.4656
 A60  C13   C  CH1   0  -0.199  -5.5369  -1.7085   1.4220
 A60  C14   C  CH2   0  -0.422  -6.7036  -1.3800   0.4856
 A60  C15   C  CH2   0  -0.444  -4.9830  -3.1038   1.1181
 A60  C16   C  CH2   0  -0.359  -2.4678  -1.1775  -0.0056
 A60  C17   C  CH1   0   0.031  -1.2166  -0.6189   0.6830
 A60  C18   C  CH3   0  -0.672  -4.0103  -3.6423   2.1593
 A60  O18   O  OH1   0  -0.657  -1.2092  -0.8316   2.0791
 A60  C19   C  CH1   0  -0.094   0.0593  -1.1345   0.0057
 A60  C20   C  CH3   0  -0.672  -7.6231  -0.2784   0.9959
 A60  N20   N  NH1   0  -0.664   1.2015  -0.4395   0.5469
 A60  C21   C  C     0   0.783   2.2062   0.0165  -0.2241
 A60  O22   O  O     0  -0.499   2.2098   0.0714  -1.4336
 A60  O23   O  O2    0  -0.493   3.2276   0.4321   0.5438
 A60  C24   C  CH1   0   0.034   4.4035   0.8595  -0.1162
 A60  C25   C  CH2   0  -0.206   4.3269   2.2666  -0.7055
 A60  O26   O  O2    0  -0.497   5.6835   2.6598  -0.8033
 A60  C27   C  CH1   0   0.338   6.4305   2.0712   0.2294
 A60  O28   O  O2    0  -0.503   6.7506   3.0137   1.2145
 A60  C29   C  CH2   0  -0.174   6.3505   2.5399   2.4925
 A60  C30   C  CH2   0  -0.477   5.1627   1.6313   2.2273
 A60  C31   C  CH1   0  -0.439   5.5414   1.0013   0.8850
 A60  C32   C  CH2   0  -0.560   0.2368  -2.6605   0.1086
 A60  C33   C  CR16  0  -0.307   2.6920  -3.2047   0.1586
 A60  C34   C  CR16  0  -0.237   3.8825  -3.5359  -0.4746
 A60  C35   C  CR16  0  -0.271   3.8987  -3.7849  -1.8402
 A60  C36   C  CR16  0  -0.242   2.7164  -3.7041  -2.5650
 A60  C37   C  CR16  0  -0.294   1.5310  -3.3654  -1.9285
 A60  C38   C  CR6   0   0.148   1.5038  -3.1079  -0.5606
 A60  HN1   H  HNH2  0   0.393   1.5826   3.7224  -1.6651
 A60  HN1A  H  HNH2  0   0.395   1.0594   4.5831  -0.3031
 A60  H3    H  HCR6  0   0.266   0.2610   1.9737  -2.6883
 A60  H4    H  HCR6  0   0.282  -1.8592   0.7691  -2.7481
 A60  H6    H  HCR6  0   0.276  -3.1667   2.9006   0.7502
 A60  H7    H  HCR6  0   0.272  -1.0615   4.1342   0.7835
 A60  H12   H  HCH2  0   0.260  -3.7466  -0.8209   2.2610
 A60  H12A  H  HCH2  0   0.268  -4.9213   0.3350   1.7434
 A60  H13   H  HCH1  0   0.214  -5.9395  -1.7400   2.4442
 A60  H14   H  HCH2  0   0.209  -6.3265  -1.1340  -0.5114
 A60  H14A  H  HCH2  0   0.221  -7.2986  -2.2884   0.3545
 A60  H15   H  HCH2  0   0.236  -5.8284  -3.7946   1.0590
 A60  H15A  H  HCH2  0   0.220  -4.5318  -3.1157   0.1206
 A60  H16   H  HCH2  0   0.270  -2.6348  -2.2116   0.2981
 A60  H16A  H  HCH2  0   0.275  -2.2904  -1.2378  -1.0820
 A60  H17   H  HCH1  0   0.267  -1.2047   0.4647   0.5650
 A60  H18   H  HCH3  0   0.230  -4.4899  -3.7130   3.1370
 A60  H18A  H  HCH3  0   0.237  -3.6544  -4.6369   1.8893
 A60  H18B  H  HCH3  0   0.195  -3.1310  -3.0097   2.2852
 A60  HO18  H  HOH1  0   0.451  -1.2192  -1.7765   2.2651
 A60  H19   H  HCH1  0   0.272  -0.0110  -0.8641  -1.0494
 A60  H20   H  HCH3  0   0.229  -7.0999   0.6658   1.1355
 A60  H20A  H  HCH3  0   0.224  -8.4398  -0.0967   0.2960
 A60  H20B  H  HCH3  0   0.213  -8.0675  -0.5589   1.9529
 A60  HN20  H  HNH1  0   0.392   1.3486  -0.4887   1.5439
 A60  H24   H  HCH1  0   0.264   4.6773   0.1437  -0.8965
 A60  H25   H  HCH2  0   0.245   3.8846   2.2965  -1.7003
 A60  H25A  H  HCH2  0   0.216   3.7477   2.9290  -0.0487
 A60  H27   H  HCH1  0   0.225   7.3515   1.6822  -0.2154
 A60  H29   H  HCH2  0   0.212   7.1679   1.9862   2.9685
 A60  H29A  H  HCH2  0   0.239   6.1087   3.3955   3.1239
 A60  H30   H  HCH2  0   0.261   5.0229   0.8913   3.0136
 A60  H30A  H  HCH2  0   0.247   4.2456   2.2202   2.1582
 A60  H31   H  HCH1  0   0.286   6.0807   0.0647   1.0324
 A60  H32   H  HCH2  0   0.251   0.2557  -2.9663   1.1592
 A60  H32A  H  HCH2  0   0.269  -0.6236  -3.1523  -0.3521
 A60  H34   H  HCR6  0   0.250   4.7972  -3.6022   0.1009
 A60  H35   H  HCR6  0   0.251   4.8249  -4.0464  -2.3356
 A60  H36   H  HCR6  0   0.251   2.7174  -3.9026  -3.6293
 A60  H37   H  HCR6  0   0.242   0.6153  -3.3002  -2.5057
 A60  H33   H  HCR6  0   0.246   2.6873  -3.0211   1.2267

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
 A60  N1   C2    single    1.356  0.020  1.356
 A60  C2   C3    aromatic  1.405  0.020  1.405
 A60  C2   C7    aromatic  1.408  0.020  1.408
 A60  C3   C4    aromatic  1.378  0.020  1.378
 A60  C4   C5    aromatic  1.392  0.020  1.392
 A60  C5   C6    aromatic  1.394  0.020  1.394
 A60  C5   S8    single    1.754  0.020  1.754
 A60  C6   C7    aromatic  1.377  0.020  1.377
 A60  S8   O9    double    1.457  0.020  1.457
 A60  S8   O10   double    1.459  0.020  1.459
 A60  S8   N11   single    1.651  0.020  1.651
 A60  N11  C12   single    1.464  0.020  1.464
 A60  N11  C16   single    1.458  0.020  1.458
 A60  C12  C13   single    1.536  0.020  1.536
 A60  C13  C14   single    1.532  0.020  1.532
 A60  C13  C15   single    1.532  0.020  1.532
 A60  C14  C20   single    1.523  0.020  1.523
 A60  C15  C18   single    1.523  0.020  1.523
 A60  C16  C17   single    1.534  0.020  1.534
 A60  C17  O18   single    1.412  0.020  1.412
 A60  C17  C19   single    1.534  0.020  1.534
 A60  C19  N20   single    1.442  0.020  1.442
 A60  C19  C32   single    1.540  0.020  1.540
 A60  N20  C21   single    1.346  0.020  1.346
 A60  C21  O22   double    1.211  0.020  1.211
 A60  C21  O23   single    1.344  0.020  1.344
 A60  O23  C24   single    1.415  0.020  1.415
 A60  C24  C25   single    1.527  0.020  1.527
 A60  C24  C31   single    1.522  0.020  1.522
 A60  C25  O26   single    1.416  0.020  1.416
 A60  O26  C27   single    1.404  0.020  1.404
 A60  C27  O28   single    1.400  0.020  1.400
 A60  C27  C31   single    1.538  0.020  1.538
 A60  O28  C29   single    1.420  0.020  1.420
 A60  C29  C30   single    1.519  0.020  1.519
 A60  C30  C31   single    1.530  0.020  1.530
 A60  C32  C38   single    1.501  0.020  1.501
 A60  C33  C34   aromatic  1.389  0.020  1.389
 A60  C33  C38   aromatic  1.392  0.020  1.392
 A60  C34  C35   aromatic  1.388  0.020  1.388
 A60  C35  C36   aromatic  1.389  0.020  1.389
 A60  C36  C37   aromatic  1.387  0.020  1.387
 A60  C37  C38   aromatic  1.392  0.020  1.392
 A60  N1   HN1   single    0.890  0.020  1.040
 A60  N1   HN1A  single    0.890  0.020  1.040
 A60  C3   H3    single    0.930  0.020  1.080
 A60  C4   H4    single    0.930  0.020  1.080
 A60  C6   H6    single    0.930  0.020  1.080
 A60  C7   H7    single    0.930  0.020  1.080
 A60  C12  H12   single    0.970  0.020  1.090
 A60  C12  H12A  single    0.970  0.020  1.090
 A60  C13  H13   single    0.970  0.020  1.090
 A60  C14  H14   single    0.970  0.020  1.090
 A60  C14  H14A  single    0.970  0.020  1.090
 A60  C15  H15   single    0.970  0.020  1.090
 A60  C15  H15A  single    0.970  0.020  1.090
 A60  C16  H16   single    0.970  0.020  1.090
 A60  C16  H16A  single    0.970  0.020  1.090
 A60  C17  H17   single    0.970  0.020  1.090
 A60  C18  H18   single    0.970  0.020  1.090
 A60  C18  H18A  single    0.970  0.020  1.090
 A60  C18  H18B  single    0.970  0.020  1.090
 A60  O18  HO18  single    0.850  0.020  0.980
 A60  C19  H19   single    0.970  0.020  1.090
 A60  C20  H20   single    0.970  0.020  1.090
 A60  C20  H20A  single    0.970  0.020  1.090
 A60  C20  H20B  single    0.970  0.020  1.090
 A60  N20  HN20  single    0.860  0.020  1.020
 A60  C24  H24   single    0.970  0.020  1.090
 A60  C25  H25   single    0.970  0.020  1.090
 A60  C25  H25A  single    0.970  0.020  1.090
 A60  C27  H27   single    0.970  0.020  1.090
 A60  C29  H29   single    0.970  0.020  1.090
 A60  C29  H29A  single    0.970  0.020  1.090
 A60  C30  H30   single    0.970  0.020  1.090
 A60  C30  H30A  single    0.970  0.020  1.090
 A60  C31  H31   single    0.970  0.020  1.090
 A60  C32  H32   single    0.970  0.020  1.090
 A60  C32  H32A  single    0.970  0.020  1.090
 A60  C33  H33   single    0.930  0.020  1.080
 A60  C34  H34   single    0.930  0.020  1.080
 A60  C35  H35   single    0.930  0.020  1.080
 A60  C36  H36   single    0.930  0.020  1.080
 A60  C37  H37   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
 A60  HN1A  N1   HN1   114.78  3.000
 A60  HN1A  N1   C2    118.95  3.000
 A60  HN1   N1   C2    118.75  3.000
 A60  C7    C2   C3    118.29  3.000
 A60  C7    C2   N1    120.78  3.000
 A60  C3    C2   N1    120.91  3.000
 A60  H3    C3   C4    119.61  3.000
 A60  H3    C3   C2    119.60  3.000
 A60  C4    C3   C2    120.79  3.000
 A60  H4    C4   C5    120.74  3.000
 A60  H4    C4   C3    119.11  3.000
 A60  C5    C4   C3    120.14  3.000
 A60  S8    C5   C6    119.12  3.000
 A60  S8    C5   C4    120.63  3.000
 A60  C6    C5   C4    119.86  3.000
 A60  H6    C6   C7    119.20  3.000
 A60  H6    C6   C5    120.68  3.000
 A60  C7    C6   C5    120.11  3.000
 A60  H7    C7   C6    119.60  3.000
 A60  H7    C7   C2    119.64  3.000
 A60  C6    C7   C2    120.76  3.000
 A60  N11   S8   O10   109.00  3.000
 A60  N11   S8   O9    107.34  3.000
 A60  O10   S8   O9    118.52  3.000
 A60  N11   S8   C5    104.91  3.000
 A60  O10   S8   C5    107.33  3.000
 A60  O9    S8   C5    108.92  3.000
 A60  C16   N11  C12   120.88  3.000
 A60  C16   N11  S8    116.55  3.000
 A60  C12   N11  S8    122.33  3.000
 A60  H12A  C12  H12   104.89  3.000
 A60  H12A  C12  C13   109.44  3.000
 A60  H12   C12  C13   110.11  3.000
 A60  H12A  C12  N11   108.97  3.000
 A60  H12   C12  N11   107.14  3.000
 A60  C13   C12  N11   115.72  3.000
 A60  H13   C13  C15   106.91  3.000
 A60  H13   C13  C14   107.20  3.000
 A60  C15   C13  C14   110.46  3.000
 A60  H13   C13  C12   104.51  3.000
 A60  C15   C13  C12   113.74  3.000
 A60  C14   C13  C12   113.42  3.000
 A60  H14A  C14  H14   105.37  3.000
 A60  H14A  C14  C20   108.21  3.000
 A60  H14   C14  C20   110.54  3.000
 A60  H14A  C14  C13   108.03  3.000
 A60  H14   C14  C13   110.05  3.000
 A60  C20   C14  C13   114.22  3.000
 A60  H15A  C15  H15   105.22  3.000
 A60  H15A  C15  C18   110.84  3.000
 A60  H15   C15  C18   107.90  3.000
 A60  H15A  C15  C13   109.85  3.000
 A60  H15   C15  C13   107.86  3.000
 A60  C18   C15  C13   114.67  3.000
 A60  H16A  C16  H16   104.29  3.000
 A60  H16A  C16  C17   109.27  3.000
 A60  H16   C16  C17   110.20  3.000
 A60  H16A  C16  N11   109.04  3.000
 A60  H16   C16  N11   108.31  3.000
 A60  C17   C16  N11   115.17  3.000
 A60  H17   C17  C19   106.10  3.000
 A60  H17   C17  O18   104.87  3.000
 A60  C19   C17  O18   112.43  3.000
 A60  H17   C17  C16   108.81  3.000
 A60  C19   C17  C16   110.98  3.000
 A60  O18   C17  C16   113.16  3.000
 A60  H18B  C18  H18A  107.13  3.000
 A60  H18B  C18  H18   106.77  3.000
 A60  H18A  C18  H18   107.83  3.000
 A60  H18B  C18  C15   112.87  3.000
 A60  H18A  C18  C15   111.20  3.000
 A60  H18   C18  C15   110.77  3.000
 A60  HO18  O18  C17   109.79  3.000
 A60  H19   C19  C32   108.52  3.000
 A60  H19   C19  N20   107.12  3.000
 A60  C32   C19  N20   111.17  3.000
 A60  H19   C19  C17   106.86  3.000
 A60  C32   C19  C17   113.55  3.000
 A60  N20   C19  C17   109.33  3.000
 A60  H20B  C20  H20A  107.49  3.000
 A60  H20B  C20  H20   107.82  3.000
 A60  H20A  C20  H20   107.32  3.000
 A60  H20B  C20  C14   110.71  3.000
 A60  H20A  C20  C14   110.95  3.000
 A60  H20   C20  C14   112.35  3.000
 A60  HN20  N20  C21   118.27  3.000
 A60  HN20  N20  C19   117.56  3.000
 A60  C21   N20  C19   122.64  3.000
 A60  O23   C21  O22   123.69  3.000
 A60  O23   C21  N20   110.17  3.000
 A60  O22   C21  N20   126.14  3.000
 A60  C24   O23  C21   117.30  3.000
 A60  H24   C24  C31   110.07  3.000
 A60  H24   C24  C25   109.89  3.000
 A60  C31   C24  C25   101.86  3.000
 A60  H24   C24  O23   110.07  3.000
 A60  C31   C24  O23   110.04  3.000
 A60  C25   C24  O23   114.62  3.000
 A60  H25A  C25  H25   108.40  3.000
 A60  H25A  C25  O26   112.29  3.000
 A60  H25   C25  O26   108.57  3.000
 A60  H25A  C25  C24   110.58  3.000
 A60  H25   C25  C24   113.45  3.000
 A60  O26   C25  C24   103.56  3.000
 A60  C27   O26  C25   110.03  3.000
 A60  H27   C27  C31   114.37  3.000
 A60  H27   C27  O28   109.44  3.000
 A60  C31   C27  O28   107.49  3.000
 A60  H27   C27  O26   107.33  3.000
 A60  C31   C27  O26   107.32  3.000
 A60  O28   C27  O26   110.91  3.000
 A60  C29   O28  C27   110.12  3.000
 A60  H29A  C29  H29   108.07  3.000
 A60  H29A  C29  C30   113.40  3.000
 A60  H29   C29  C30   110.91  3.000
 A60  H29A  C29  O28   108.77  3.000
 A60  H29   C29  O28   110.44  3.000
 A60  C30   C29  O28   105.23  3.000
 A60  H30A  C30  H30   107.72  3.000
 A60  H30A  C30  C31   111.97  3.000
 A60  H30   C30  C31   112.66  3.000
 A60  H30A  C30  C29   110.20  3.000
 A60  H30   C30  C29   112.39  3.000
 A60  C31   C30  C29   101.89  3.000
 A60  H31   C31  C30   110.94  3.000
 A60  H31   C31  C27   111.66  3.000
 A60  C30   C31  C27   103.33  3.000
 A60  H31   C31  C24   112.24  3.000
 A60  C30   C31  C24   115.49  3.000
 A60  C27   C31  C24   102.51  3.000
 A60  H32A  C32  H32   107.01  3.000
 A60  H32A  C32  C38   110.02  3.000
 A60  H32   C32  C38   109.28  3.000
 A60  H32A  C32  C19   109.09  3.000
 A60  H32   C32  C19   110.07  3.000
 A60  C38   C32  C19   111.27  3.000
 A60  H33   C33  C38   119.58  3.000
 A60  H33   C33  C34   119.58  3.000
 A60  C38   C33  C34   120.84  3.000
 A60  H34   C34  C35   120.14  3.000
 A60  H34   C34  C33   119.77  3.000
 A60  C35   C34  C33   120.09  3.000
 A60  H35   C35  C36   120.24  3.000
 A60  H35   C35  C34   120.23  3.000
 A60  C36   C35  C34   119.53  3.000
 A60  H36   C36  C37   119.77  3.000
 A60  H36   C36  C35   120.09  3.000
 A60  C37   C36  C35   120.13  3.000
 A60  H37   C37  C38   119.69  3.000
 A60  H37   C37  C36   119.47  3.000
 A60  C38   C37  C36   120.84  3.000
 A60  C37   C38  C33   118.55  3.000
 A60  C37   C38  C32   120.65  3.000
 A60  C33   C38  C32   120.71  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
 A60  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 A60  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 A60  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 A60  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 A60  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 A60  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 A60  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 A60  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 A60  CONST_09  C37  C38  C33  C34     0.00   0.0  0
 A60  CONST_10  C37  C36  C35  C34     0.00   0.0  0
 A60  CONST_11  C38  C33  C34  C35     0.00   0.0  0
 A60  CONST_12  C38  C37  C36  C35     0.00   0.0  0
 A60  CONST_13  C4   C3   C2   N1    180.00   0.0  0
 A60  CONST_14  C6   C7   C2   N1    180.00   0.0  0
 A60  CONST_15  S8   C5   C4   C3    180.00   0.0  0
 A60  CONST_16  S8   C5   C6   C7    180.00   0.0  0
 A60  CONST_17  C34  C33  C38  C32   180.00   0.0  0
 A60  CONST_18  C36  C37  C38  C32   180.00   0.0  0
 A60  CONST_19  H4   C4   C3   C2    180.00   0.0  0
 A60  CONST_20  H6   C6   C7   C2    180.00   0.0  0
 A60  CONST_21  H7   C7   C2   C3    180.00   0.0  0
 A60  CONST_22  H3   C3   C4   C5    180.00   0.0  0
 A60  CONST_23  H35  C35  C34  C33   180.00   0.0  0
 A60  CONST_24  H37  C37  C38  C33   180.00   0.0  0
 A60  CONST_25  H36  C36  C35  C34   180.00   0.0  0
 A60  CONST_26  H33  C33  C34  C35   180.00   0.0  0
 A60  CONST_27  H34  C34  C35  C36   180.00   0.0  0
 A60  Var_01    C30  C29  O28  C27   -28.71  30.0  1
 A60  Var_02    C31  C30  C29  O28    34.77  30.0  1
 A60  Var_03    H25  C25  O26  C27  -152.56  30.0  1
 A60  Var_04    O9   S8   C5   C4   -151.38  30.0  2
 A60  Var_05    C33  C38  C32  C19    91.18  30.0  2
 A60  Var_06    C12  N11  S8   C5    120.71  30.0  3
 A60  Var_07    C13  C12  N11  S8     96.30  30.0  3
 A60  Var_08    C17  C16  N11  S8     93.53  30.0  3
 A60  Var_09    C14  C13  C12  N11   -67.59  30.0  3
 A60  Var_10    C20  C14  C13  C12   -71.46  30.0  3
 A60  Var_11    C18  C15  C13  C12    62.65  30.0  3
 A60  Var_12    O22  C21  N20  C19    10.46  30.0  2
 A60  Var_13    H20  C20  C14  C13    60.57  30.0  3
 A60  Var_14    H18  C18  C15  C13    59.93  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
 A60  chir_01  C17  C16  O18  C19  negativ
 A60  chir_02  C19  N20  C32  C17  negativ
 A60  chir_03  C24  O23  C31  C25  positiv
 A60  chir_04  C27  O26  O28  C31  negativ
 A60  chir_05  C31  C30  C27  C24  positiv

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
 A60  plan-1  N1    0.020
 A60  plan-1  C2    0.020
 A60  plan-1  C3    0.020
 A60  plan-1  C4    0.020
 A60  plan-1  C5    0.020
 A60  plan-1  C6    0.020
 A60  plan-1  C7    0.020
 A60  plan-1  S8    0.020
 A60  plan-1  H3    0.020
 A60  plan-1  H4    0.020
 A60  plan-1  H6    0.020
 A60  plan-1  H7    0.020
 A60  plan-2  C32   0.020
 A60  plan-2  C33   0.020
 A60  plan-2  C34   0.020
 A60  plan-2  C35   0.020
 A60  plan-2  C36   0.020
 A60  plan-2  C37   0.020
 A60  plan-2  C38   0.020
 A60  plan-2  H34   0.020
 A60  plan-2  H35   0.020
 A60  plan-2  H36   0.020
 A60  plan-2  H37   0.020
 A60  plan-2  H33   0.020
 A60  plan-3  N1    0.020
 A60  plan-3  C2    0.020
 A60  plan-3  HN1   0.020
 A60  plan-3  HN1A  0.020
 A60  plan-4  N20   0.020
 A60  plan-4  C21   0.020
 A60  plan-4  O22   0.020
 A60  plan-4  O23   0.020

