# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 16:03:56 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)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
 77F  77F  N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide  ligand  78  40  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_77F
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
 77F  C21   C  C     0   0.554  -2.6948   0.6198   0.0982
 77F  O22   O  O     0  -0.477  -2.7831   0.5981   1.3155
 77F  C22   C  CR6   0  -0.011  -3.5965   1.4835  -0.7271
 77F  C27   C  CR16  0  -0.416  -4.8793   1.7270  -0.2465
 77F  C26   C  CR6   0   0.377  -5.7498   2.5426  -0.9595
 77F  C25   C  CR16  0  -0.334  -5.3259   3.1348  -2.1488
 77F  C24   C  CR16  0  -0.229  -4.0430   2.9005  -2.6117
 77F  C23   C  CR16  0  -0.319  -3.1725   2.0744  -1.9128
 77F  O27   O  OH1   0  -0.631  -7.0062   2.7988  -0.5475
 77F  C11   C  CH2   0  -0.428   6.4297  -3.3731   0.1616
 77F  N11   N  N     0  -0.597   3.0057  -0.4900  -0.0542
 77F  C12   C  CH2   0  -0.277   3.8399  -0.8075  -1.2090
 77F  C13   C  CH1   0  -0.240   4.6249  -2.1092  -1.0727
 77F  C14   C  CH2   0  -0.416   5.3503  -2.3957  -2.3878
 77F  C15   C  CH2   0  -0.423   5.6146  -2.0848   0.0895
 77F  C17   C  CH1   0   0.038   0.5707  -0.5527  -0.6129
 77F  C18   C  CH2   0  -0.430   7.1503  -3.6509  -1.1534
 77F  O18   O  OH1   0  -0.657   0.6087  -0.7870  -2.0038
 77F  C19   C  CH1   0  -0.092  -0.7829  -0.9317   0.0012
 77F  C20   C  CH2   0  -0.430   6.1663  -3.6823  -2.3179
 77F  N20   N  NH1   0  -0.646  -1.8027  -0.1060  -0.6001
 77F  C32   C  CH2   0  -0.555  -1.1227  -2.4242  -0.1284
 77F  C33   C  CR16  0  -0.302  -3.6147  -2.7275  -0.2807
 77F  C34   C  CR16  0  -0.239  -4.8549  -2.9593   0.2987
 77F  C35   C  CR16  0  -0.272  -4.9503  -3.2157   1.6597
 77F  C36   C  CR16  0  -0.242  -3.7979  -3.2375   2.4352
 77F  C37   C  CR16  0  -0.297  -2.5618  -2.9993   1.8519
 77F  C38   C  CR6   0   0.159  -2.4544  -2.7413   0.4880
 77F  S8    S  S     0   1.384   3.4523   0.6090   1.0805
 77F  O9    O  OS    0  -0.658   4.6770   1.2422   0.6129
 77F  O10   O  OS    0  -0.660   3.4467  -0.0070   2.4023
 77F  C5    C  CR6   0  -0.231   2.1424   1.7881   1.0584
 77F  C4    C  CR16  0  -0.230   1.1203   1.7206   2.0002
 77F  C6    C  CR16  0  -0.213   2.0637   2.6854   0.0025
 77F  C3    C  CR16  0  -0.313   0.0159   2.5367   1.8706
 77F  C7    C  CR16  0  -0.372   0.9589   3.5086  -0.1298
 77F  C2    C  CR6   0   0.405  -0.0833   3.4282   0.7982
 77F  O1    O  O2    0  -0.456  -1.1986   4.1601   0.7407
 77F  C1    C  CH3   0  -0.439  -1.3959   5.0291  -0.3596
 77F  H27   H  HCR6  0   0.271  -5.1982   1.2687   0.6826
 77F  H25   H  HCR6  0   0.268  -6.0004   3.7791  -2.6985
 77F  H24   H  HCR6  0   0.264  -3.7153   3.3731  -3.5282
 77F  H23   H  HCR6  0   0.252  -2.1657   1.9305  -2.2835
 77F  HO27  H  HOH1  0   0.476  -7.1890   2.3479   0.2845
 77F  H11A  H  HCH2  0   0.208   5.7625  -4.2113   0.3910
 77F  H12   H  HCH2  0   0.253   3.1879  -0.8585  -2.0823
 77F  H12A  H  HCH2  0   0.257   4.5298   0.0173  -1.3856
 77F  H13   H  HCH1  0   0.217   3.9161  -2.9316  -0.9018
 77F  H14   H  HCH2  0   0.228   4.6293  -2.4523  -3.2085
 77F  H14A  H  HCH2  0   0.208   6.0186  -1.5566  -2.6162
 77F  H15   H  HCH2  0   0.223   5.0879  -1.9291   1.0341
 77F  H15A  H  HCH2  0   0.208   6.2925  -1.2330  -0.0384
 77F  H17   H  HCH1  0   0.261   0.6502   0.5301  -0.5100
 77F  H18   H  HCH2  0   0.208   7.8951  -2.8669  -1.3298
 77F  H18A  H  HCH2  0   0.226   7.6996  -4.5940  -1.0951
 77F  HO18  H  HOH1  0   0.450   0.6168  -1.7358  -2.1702
 77F  H19   H  HCH1  0   0.269  -0.7460  -0.6718   1.0609
 77F  H20   H  HCH2  0   0.209   5.4875  -4.5329  -2.1944
 77F  H20A  H  HCH2  0   0.226   6.6953  -3.8396  -3.2610
 77F  HN20  H  HNH1  0   0.394  -1.8529  -0.1066  -1.6068
 77F  H32   H  HCH2  0   0.247  -1.1310  -2.7165  -1.1827
 77F  H32A  H  HCH2  0   0.267  -0.3370  -3.0101   0.3560
 77F  H33   H  HCR6  0   0.242  -3.5478  -2.5349  -1.3450
 77F  H34   H  HCR6  0   0.249  -5.7465  -2.9410  -0.3153
 77F  H35   H  HCR6  0   0.250  -5.9155  -3.4017   2.1131
 77F  H36   H  HCR6  0   0.250  -3.8622  -3.4395   3.4969
 77F  H37   H  HCR6  0   0.241  -1.6679  -3.0142   2.4654
 77F  H4    H  HCR6  0   0.286   1.1679   1.0257   2.8276
 77F  H6    H  HCR6  0   0.285   2.8498   2.7415  -0.7394
 77F  H3    H  HCR6  0   0.275  -0.7901   2.4770   2.5890
 77F  H7    H  HCR6  0   0.293   0.9246   4.1961  -0.9631
 77F  H1    H  HCH3  0   0.264  -2.3675   5.4930  -0.2136
 77F  H1A   H  HCH3  0   0.235  -0.6333   5.8101  -0.4042
 77F  H1B   H  HCH3  0   0.231  -1.4079   4.4843  -1.3061
 77F  C16   C  CH2   0  -0.357   1.7439  -1.1908   0.1375
 77F  H11   H  HCH2  0   0.226   7.1470  -3.3139   0.9837
 77F  H16   H  HCH2  0   0.277   1.8852  -2.2312  -0.1689
 77F  H16A  H  HCH2  0   0.274   1.5140  -1.2407   1.2040

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
 77F  C1   O1    single    1.416  0.020  1.416
 77F  O1   C2    single    1.335  0.020  1.335
 77F  C2   C3    aromatic  1.398  0.020  1.398
 77F  C2   C7    aromatic  1.398  0.020  1.398
 77F  C3   C4    aromatic  1.379  0.020  1.379
 77F  C4   C5    aromatic  1.391  0.020  1.391
 77F  C5   C6    aromatic  1.388  0.020  1.388
 77F  C5   S8    single    1.763  0.020  1.763
 77F  C6   C7    aromatic  1.384  0.020  1.384
 77F  S8   O9    double    1.456  0.020  1.456
 77F  S8   O10   double    1.458  0.020  1.458
 77F  S8   N11   single    1.642  0.020  1.642
 77F  C11  C15   single    1.526  0.020  1.526
 77F  C11  C18   single    1.525  0.020  1.525
 77F  N11  C12   single    1.460  0.020  1.460
 77F  N11  C16   single    1.456  0.020  1.456
 77F  C12  C13   single    1.526  0.020  1.526
 77F  C13  C14   single    1.529  0.020  1.529
 77F  C13  C15   single    1.527  0.020  1.527
 77F  C14  C20   single    1.525  0.020  1.525
 77F  C16  C17   single    1.532  0.020  1.532
 77F  C17  O18   single    1.411  0.020  1.411
 77F  C17  C19   single    1.534  0.020  1.534
 77F  C18  C20   single    1.525  0.020  1.525
 77F  C19  N20   single    1.443  0.020  1.443
 77F  C19  C32   single    1.536  0.020  1.536
 77F  N20  C21   single    1.346  0.020  1.346
 77F  C21  C22   single    1.497  0.020  1.497
 77F  C21  O22   double    1.221  0.020  1.221
 77F  C22  C23   aromatic  1.391  0.020  1.391
 77F  C22  C27   aromatic  1.391  0.020  1.391
 77F  C23  C24   aromatic  1.389  0.020  1.389
 77F  C24  C25   aromatic  1.384  0.020  1.384
 77F  C25  C26   aromatic  1.395  0.020  1.395
 77F  C26  C27   aromatic  1.390  0.020  1.390
 77F  C26  O27   single    1.347  0.020  1.347
 77F  C32  C38   single    1.501  0.020  1.501
 77F  C33  C34   aromatic  1.388  0.020  1.388
 77F  C33  C38   aromatic  1.392  0.020  1.392
 77F  C34  C35   aromatic  1.388  0.020  1.388
 77F  C35  C36   aromatic  1.389  0.020  1.389
 77F  C36  C37   aromatic  1.387  0.020  1.387
 77F  C37  C38   aromatic  1.392  0.020  1.392
 77F  C1   H1    single    0.970  0.020  1.090
 77F  C1   H1A   single    0.970  0.020  1.090
 77F  C1   H1B   single    0.970  0.020  1.090
 77F  C3   H3    single    0.930  0.020  1.080
 77F  C4   H4    single    0.930  0.020  1.080
 77F  C6   H6    single    0.930  0.020  1.080
 77F  C7   H7    single    0.930  0.020  1.080
 77F  C11  H11   single    0.970  0.020  1.090
 77F  C11  H11A  single    0.970  0.020  1.090
 77F  C12  H12   single    0.970  0.020  1.090
 77F  C12  H12A  single    0.970  0.020  1.090
 77F  C13  H13   single    0.970  0.020  1.090
 77F  C14  H14   single    0.970  0.020  1.090
 77F  C14  H14A  single    0.970  0.020  1.090
 77F  C15  H15   single    0.970  0.020  1.090
 77F  C15  H15A  single    0.970  0.020  1.090
 77F  C16  H16   single    0.970  0.020  1.090
 77F  C16  H16A  single    0.970  0.020  1.090
 77F  C17  H17   single    0.970  0.020  1.090
 77F  C18  H18   single    0.970  0.020  1.090
 77F  C18  H18A  single    0.970  0.020  1.090
 77F  O18  HO18  single    0.850  0.020  0.980
 77F  C19  H19   single    0.970  0.020  1.090
 77F  C20  H20   single    0.970  0.020  1.090
 77F  C20  H20A  single    0.970  0.020  1.090
 77F  N20  HN20  single    0.860  0.020  1.020
 77F  C23  H23   single    0.930  0.020  1.080
 77F  C24  H24   single    0.930  0.020  1.080
 77F  C25  H25   single    0.930  0.020  1.080
 77F  C27  H27   single    0.930  0.020  1.080
 77F  O27  HO27  single    0.850  0.020  0.980
 77F  C32  H32   single    0.970  0.020  1.090
 77F  C32  H32A  single    0.970  0.020  1.090
 77F  C33  H33   single    0.930  0.020  1.080
 77F  C34  H34   single    0.930  0.020  1.080
 77F  C35  H35   single    0.930  0.020  1.080
 77F  C36  H36   single    0.930  0.020  1.080
 77F  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
 77F  N20   C21  C22  115.12  3.000
 77F  C22   C21  O22  121.10  3.000
 77F  N20   C21  O22  123.77  3.000
 77F  C23   C22  C27  120.08  3.000
 77F  C27   C22  C21  117.77  3.000
 77F  C23   C22  C21  122.11  3.000
 77F  H27   C27  C26  120.24  3.000
 77F  H27   C27  C22  119.56  3.000
 77F  C26   C27  C22  120.20  3.000
 77F  O27   C26  C25  117.62  3.000
 77F  O27   C26  C27  122.62  3.000
 77F  C25   C26  C27  119.75  3.000
 77F  H25   C25  C24  120.56  3.000
 77F  H25   C25  C26  119.75  3.000
 77F  C24   C25  C26  119.68  3.000
 77F  H24   C24  C23  119.75  3.000
 77F  H24   C24  C25  119.35  3.000
 77F  C23   C24  C25  120.90  3.000
 77F  H23   C23  C24  119.33  3.000
 77F  H23   C23  C22  121.26  3.000
 77F  C24   C23  C22  119.38  3.000
 77F  HO27  O27  C26  110.60  3.000
 77F  H11A  C11  H11  106.48  3.000
 77F  H11A  C11  C18  109.20  3.000
 77F  H11   C11  C18  110.39  3.000
 77F  H11A  C11  C15  109.30  3.000
 77F  H11   C11  C15  109.90  3.000
 77F  C18   C11  C15  111.43  3.000
 77F  S8    N11  C16  117.84  3.000
 77F  C16   N11  C12  119.65  3.000
 77F  S8    N11  C12  122.48  3.000
 77F  H12A  C12  H12  106.50  3.000
 77F  H12A  C12  C13  109.54  3.000
 77F  H12   C12  C13  109.81  3.000
 77F  H12A  C12  N11  108.99  3.000
 77F  H12   C12  N11  107.57  3.000
 77F  C13   C12  N11  114.14  3.000
 77F  H13   C13  C15  108.16  3.000
 77F  H13   C13  C14  107.43  3.000
 77F  C15   C13  C14  110.50  3.000
 77F  H13   C13  C12  108.68  3.000
 77F  C15   C13  C12  112.81  3.000
 77F  C14   C13  C12  109.09  3.000
 77F  H14A  C14  H14  106.56  3.000
 77F  H14A  C14  C20  109.20  3.000
 77F  H14   C14  C20  110.09  3.000
 77F  H14A  C14  C13  108.96  3.000
 77F  H14   C14  C13  110.02  3.000
 77F  C20   C14  C13  111.86  3.000
 77F  H15A  C15  H15  106.76  3.000
 77F  H15A  C15  C13  108.94  3.000
 77F  H15   C15  C13  110.36  3.000
 77F  H15A  C15  C11  109.34  3.000
 77F  H15   C15  C11  109.68  3.000
 77F  C13   C15  C11  111.63  3.000
 77F  H17   C17  C19  105.77  3.000
 77F  H17   C17  O18  104.83  3.000
 77F  C19   C17  O18  112.18  3.000
 77F  H17   C17  C16  108.15  3.000
 77F  C19   C17  C16  112.13  3.000
 77F  O18   C17  C16  113.14  3.000
 77F  H18A  C18  H18  106.52  3.000
 77F  H18A  C18  C20  110.32  3.000
 77F  H18   C18  C20  109.29  3.000
 77F  H18A  C18  C11  110.41  3.000
 77F  H18   C18  C11  109.25  3.000
 77F  C20   C18  C11  110.94  3.000
 77F  HO18  O18  C17  109.51  3.000
 77F  H19   C19  C32  108.70  3.000
 77F  H19   C19  N20  106.99  3.000
 77F  C32   C19  N20  111.37  3.000
 77F  H19   C19  C17  107.46  3.000
 77F  C32   C19  C17  113.67  3.000
 77F  N20   C19  C17  108.38  3.000
 77F  H20A  C20  H20  106.59  3.000
 77F  H20A  C20  C18  110.47  3.000
 77F  H20   C20  C18  109.26  3.000
 77F  H20A  C20  C14  109.93  3.000
 77F  H20   C20  C14  109.19  3.000
 77F  C18   C20  C14  111.28  3.000
 77F  HN20  N20  C19  116.81  3.000
 77F  HN20  N20  C21  119.05  3.000
 77F  C19   N20  C21  124.11  3.000
 77F  H32A  C32  H32  106.81  3.000
 77F  H32A  C32  C38  110.02  3.000
 77F  H32   C32  C38  109.42  3.000
 77F  H32A  C32  C19  108.93  3.000
 77F  H32   C32  C19  110.03  3.000
 77F  C38   C32  C19  111.51  3.000
 77F  H33   C33  C38  119.52  3.000
 77F  H33   C33  C34  119.65  3.000
 77F  C38   C33  C34  120.83  3.000
 77F  H34   C34  C35  120.17  3.000
 77F  H34   C34  C33  119.74  3.000
 77F  C35   C34  C33  120.09  3.000
 77F  H35   C35  C36  120.21  3.000
 77F  H35   C35  C34  120.24  3.000
 77F  C36   C35  C34  119.55  3.000
 77F  H36   C36  C37  119.81  3.000
 77F  H36   C36  C35  120.07  3.000
 77F  C37   C36  C35  120.12  3.000
 77F  H37   C37  C38  119.56  3.000
 77F  H37   C37  C36  119.62  3.000
 77F  C38   C37  C36  120.82  3.000
 77F  C37   C38  C33  118.59  3.000
 77F  C37   C38  C32  120.65  3.000
 77F  C33   C38  C32  120.70  3.000
 77F  C5    S8   O10  106.93  3.000
 77F  O10   S8   O9   118.56  3.000
 77F  C5    S8   O9   109.28  3.000
 77F  O10   S8   N11  110.04  3.000
 77F  O9    S8   N11  107.34  3.000
 77F  C5    S8   N11  103.71  3.000
 77F  C6    C5   C4   120.31  3.000
 77F  C6    C5   S8   118.96  3.000
 77F  C4    C5   S8   120.33  3.000
 77F  H4    C4   C3   119.16  3.000
 77F  H4    C4   C5   121.11  3.000
 77F  C3    C4   C5   119.73  3.000
 77F  H6    C6   C7   118.90  3.000
 77F  H6    C6   C5   120.92  3.000
 77F  C7    C6   C5   120.17  3.000
 77F  H3    C3   C2   119.47  3.000
 77F  H3    C3   C4   120.11  3.000
 77F  C2    C3   C4   120.40  3.000
 77F  H7    C7   C2   121.66  3.000
 77F  H7    C7   C6   118.51  3.000
 77F  C2    C7   C6   119.83  3.000
 77F  O1    C2   C7   124.24  3.000
 77F  C7    C2   C3   119.54  3.000
 77F  O1    C2   C3   116.22  3.000
 77F  C1    O1   C2   119.09  3.000
 77F  H1B   C1   H1A  109.21  3.000
 77F  H1B   C1   H1   108.64  3.000
 77F  H1A   C1   H1   108.93  3.000
 77F  H1B   C1   O1   111.65  3.000
 77F  H1A   C1   O1   111.91  3.000
 77F  H1    C1   O1   106.39  3.000
 77F  H16A  C16  H16  104.91  3.000
 77F  H16A  C16  C17  109.64  3.000
 77F  H16   C16  C17  110.98  3.000
 77F  H16A  C16  N11  109.45  3.000
 77F  H16   C16  N11  108.00  3.000
 77F  C17   C16  N11  113.50  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
 77F  CONST_01  C25   C24  C23  C22    0.00   0.0  0
 77F  CONST_02  C25   C26  C27  C22    0.00   0.0  0
 77F  CONST_03  C24   C23  C22  C27    0.00   0.0  0
 77F  CONST_04  C24   C25  C26  C27    0.00   0.0  0
 77F  CONST_05  C23   C24  C25  C26    0.00   0.0  0
 77F  CONST_06  C23   C22  C27  C26    0.00   0.0  0
 77F  CONST_07  C36   C35  C34  C33    0.00   0.0  0
 77F  CONST_08  C36   C37  C38  C33    0.00   0.0  0
 77F  CONST_09  C37   C38  C33  C34    0.00   0.0  0
 77F  CONST_10  C37   C36  C35  C34    0.00   0.0  0
 77F  CONST_11  C38   C33  C34  C35    0.00   0.0  0
 77F  CONST_12  C38   C37  C36  C35    0.00   0.0  0
 77F  CONST_13  C2    C3   C4   C5     0.00   0.0  0
 77F  CONST_14  C2    C7   C6   C5     0.00   0.0  0
 77F  CONST_15  C7    C2   C3   C4     0.00   0.0  0
 77F  CONST_16  C7    C6   C5   C4     0.00   0.0  0
 77F  CONST_17  C3    C4   C5   C6     0.00   0.0  0
 77F  CONST_18  C3    C2   C7   C6     0.00   0.0  0
 77F  CONST_19  C24   C23  C22  C21  180.00   0.0  0
 77F  CONST_20  C26   C27  C22  C21  180.00   0.0  0
 77F  CONST_21  O27   C26  C27  C22  180.00   0.0  0
 77F  CONST_22  O27   C26  C25  C24  180.00   0.0  0
 77F  CONST_23  C34   C33  C38  C32  180.00   0.0  0
 77F  CONST_24  C36   C37  C38  C32  180.00   0.0  0
 77F  CONST_25  C3    C4   C5   S8   180.00   0.0  0
 77F  CONST_26  C7    C6   C5   S8   180.00   0.0  0
 77F  CONST_27  O1    C2   C3   C4   180.00   0.0  0
 77F  CONST_28  O1    C2   C7   C6   180.00   0.0  0
 77F  CONST_29  H24   C24  C23  C22  180.00   0.0  0
 77F  CONST_30  H23   C23  C22  C27  180.00   0.0  0
 77F  CONST_31  H25   C25  C26  C27  180.00   0.0  0
 77F  CONST_32  H27   C27  C26  C25  180.00   0.0  0
 77F  CONST_33  H35   C35  C34  C33  180.00   0.0  0
 77F  CONST_34  H37   C37  C38  C33  180.00   0.0  0
 77F  CONST_35  H36   C36  C35  C34  180.00   0.0  0
 77F  CONST_36  H33   C33  C34  C35  180.00   0.0  0
 77F  CONST_37  H34   C34  C35  C36  180.00   0.0  0
 77F  CONST_38  H3    C3   C4   C5   180.00   0.0  0
 77F  CONST_39  H7    C7   C6   C5   180.00   0.0  0
 77F  CONST_40  H6    C6   C5   C4   180.00   0.0  0
 77F  CONST_41  H4    C4   C5   C6   180.00   0.0  0
 77F  CONST_42  C19   N20  C21  C22  180.00   0.0  0
 77F  CONST_43  HN20  N20  C21  C22    0.00   0.0  0
 77F  CONST_44  C19   N20  C21  O22    0.00   0.0  0
 77F  Var_01    C14   C20  C18  C11   55.20  30.0  1
 77F  Var_02    C18   C20  C14  C13  -55.51  30.0  1
 77F  Var_03    C18   C11  C15  C13   55.69  30.0  1
 77F  Var_04    C20   C18  C11  C15  -55.38  30.0  1
 77F  Var_05    C23   C22  C21  O22  146.54  30.0  2
 77F  Var_06    C4    C5   S8   N11   97.94  30.0  2
 77F  Var_07    C33   C38  C32  C19   92.44  30.0  2
 77F  Var_08    C5    S8   N11  C12  121.90  30.0  2
 77F  Var_09    S8    N11  C12  C13  101.22  30.0  2
 77F  Var_10    H1    C1   O1   C2   178.35  30.0  3
 77F  Var_11    C17   C16  N11  C12  -85.94  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
 77F  chir_01  C13  C12  C14  C15  negativ
 77F  chir_02  C17  O18  C19  C16  negativ
 77F  chir_03  C19  N20  C32  C17  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
 77F  plan-1  C21   0.020
 77F  plan-1  C22   0.020
 77F  plan-1  C27   0.020
 77F  plan-1  C26   0.020
 77F  plan-1  C25   0.020
 77F  plan-1  C24   0.020
 77F  plan-1  C23   0.020
 77F  plan-1  O27   0.020
 77F  plan-1  H27   0.020
 77F  plan-1  H25   0.020
 77F  plan-1  H24   0.020
 77F  plan-1  H23   0.020
 77F  plan-2  C32   0.020
 77F  plan-2  C33   0.020
 77F  plan-2  C34   0.020
 77F  plan-2  C35   0.020
 77F  plan-2  C36   0.020
 77F  plan-2  C37   0.020
 77F  plan-2  C38   0.020
 77F  plan-2  H33   0.020
 77F  plan-2  H34   0.020
 77F  plan-2  H35   0.020
 77F  plan-2  H36   0.020
 77F  plan-2  H37   0.020
 77F  plan-3  S8    0.020
 77F  plan-3  C5    0.020
 77F  plan-3  C4    0.020
 77F  plan-3  C6    0.020
 77F  plan-3  C3    0.020
 77F  plan-3  C7    0.020
 77F  plan-3  C2    0.020
 77F  plan-3  O1    0.020
 77F  plan-3  H4    0.020
 77F  plan-3  H6    0.020
 77F  plan-3  H3    0.020
 77F  plan-3  H7    0.020
 77F  plan-4  C21   0.020
 77F  plan-4  O22   0.020
 77F  plan-4  C22   0.020
 77F  plan-4  C19   0.020
 77F  plan-4  N20   0.020
 77F  plan-4  HN20  0.020

