# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 04:10:36 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
#   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)c3ccc4OCC[C@H](N)c4c3
#
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
 79G  79G  (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide  ligand  80  41  .  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_79G
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
 79G  C31  C  CH3   0  -0.442   6.3691   4.5328   2.0039
 79G  O39  O  O2    0  -0.459   5.0187   4.2325   1.6958
 79G  C2   C  CR6   0   0.405   4.7472   3.1302   0.9908
 79G  C12  C  CR16  0  -0.328   3.3975   2.9048   0.6939
 79G  C10  C  CR16  0  -0.226   3.0202   1.7969  -0.0321
 79G  C4   C  CR16  0  -0.376   5.7101   2.2271   0.5412
 79G  C6   C  CR16  0  -0.222   5.3248   1.1106  -0.1844
 79G  C8   C  CR6   0  -0.206   3.9864   0.8891  -0.4642
 79G  S8   S  S     0   1.388   3.4922  -0.5591  -1.3416
 79G  O9   O  OS    0  -0.667   2.3847  -0.1556  -2.2102
 79G  O10  O  OS    0  -0.644   4.6831  -1.1515  -1.9280
 79G  N11  N  N     0  -0.587   2.8787  -1.6301  -0.2701
 79G  C17  C  CH2   0  -0.275   3.7556  -2.5700   0.4269
 79G  C18  C  CH1   0  -0.260   4.6343  -1.9714   1.5254
 79G  C20  C  CH3   0  -0.658   3.8279  -1.1557   2.5283
 79G  C19  C  CH3   0  -0.654   5.3899  -3.1031   2.2136
 79G  C21  C  CH2   0  -0.369   1.4615  -1.6020   0.0699
 79G  C22  C  CH1   0   0.066   0.6654  -2.6733  -0.6726
 79G  O18  O  OH1   0  -0.685   0.7684  -2.5633  -2.0720
 79G  C23  C  CH1   0  -0.093  -0.8001  -2.6553  -0.2265
 79G  C24  C  CH2   0  -0.522  -1.5848  -3.8275  -0.8364
 79G  C30  C  CR6   0   0.152  -3.0221  -3.8225  -0.4028
 79G  C25  C  CR16  0  -0.311  -4.0010  -3.2049  -1.1770
 79G  C26  C  CR16  0  -0.237  -5.3217  -3.1554  -0.7511
 79G  C27  C  CR16  0  -0.274  -5.6845  -3.7307   0.4590
 79G  C28  C  CR16  0  -0.242  -4.7178  -4.3541   1.2384
 79G  C29  C  CR16  0  -0.300  -3.3987  -4.3956   0.8095
 79G  N20  N  NH1   0  -0.680  -1.4239  -1.3949  -0.5609
 79G  C1   C  C     0   0.572  -2.1066  -0.6415   0.3254
 79G  O22  O  O     0  -0.485  -2.0866  -0.8662   1.5286
 79G  C3   C  CR6   0  -0.041  -2.8827   0.5089  -0.2237
 79G  C5   C  CR16  0  -0.343  -3.4452   1.4003   0.6860
 79G  C9   C  CR6   0   0.035  -4.2087   2.4890   0.2940
 79G  C14  C  CH1   0  -0.119  -4.8203   3.4426   1.2981
 79G  N1   N  NH2   0  -0.798  -3.9667   3.6153   2.4626
 79G  C15  C  CH2   0  -0.508  -5.0451   4.7811   0.6101
 79G  C16  C  CH2   0  -0.190  -5.8120   4.5672  -0.6728
 79G  O1   O  O2    0  -0.474  -5.1123   3.7186  -1.5801
 79G  C11  C  CR6   0   0.379  -4.4083   2.6921  -1.0769
 79G  C13  C  CR16  0  -0.343  -3.8503   1.8127  -2.0053
 79G  C7   C  CR16  0  -0.306  -3.1018   0.7333  -1.5831
 79G  H1   H  HCH3  0   0.266   6.3564   5.4700   2.5535
 79G  H2   H  HCH3  0   0.236   6.8230   3.7613   2.6301
 79G  H3   H  HCH3  0   0.236   6.9706   4.6601   1.1011
 79G  H4   H  HCR6  0   0.280   2.6513   3.6133   1.0295
 79G  H5   H  HCR6  0   0.280   1.9730   1.6564  -0.2646
 79G  H6   H  HCR6  0   0.294   6.7621   2.3762   0.7397
 79G  H7   H  HCR6  0   0.289   6.0855   0.4236  -0.5293
 79G  H8   H  HCH2  0   0.255   3.0920  -3.3148   0.8728
 79G  H9   H  HCH2  0   0.267   4.3713  -3.1082  -0.2947
 79G  H10  H  HCH1  0   0.232   5.3754  -1.3138   1.0595
 79G  H11  H  HCH3  0   0.218   3.0462  -1.7639   2.9905
 79G  H12  H  HCH3  0   0.236   4.4702  -0.7809   3.3262
 79G  H13  H  HCH3  0   0.233   3.3520  -0.2908   2.0631
 79G  H14  H  HCH3  0   0.230   5.9556  -3.7029   1.4985
 79G  H15  H  HCH3  0   0.235   6.0937  -2.7098   2.9475
 79G  H16  H  HCH3  0   0.220   4.7015  -3.7703   2.7375
 79G  H17  H  HCH2  0   0.281   1.3605  -1.7573   1.1451
 79G  H18  H  HCH2  0   0.265   1.0431  -0.6155  -0.1304
 79G  H19  H  HCH1  0   0.230   1.0695  -3.6534  -0.3862
 79G  H20  H  HOH1  0   0.447   1.0906  -1.6850  -2.3129
 79G  H21  H  HCH1  0   0.269  -0.8250  -2.7535   0.8599
 79G  H22  H  HCH2  0   0.253  -1.5184  -3.7814  -1.9259
 79G  H23  H  HCH2  0   0.254  -1.1017  -4.7577  -0.5267
 79G  H24  H  HCR6  0   0.241  -3.7286  -2.7624  -2.1281
 79G  H25  H  HCR6  0   0.250  -6.0681  -2.6699  -1.3670
 79G  H26  H  HCR6  0   0.251  -6.7144  -3.6986   0.7909
 79G  H27  H  HCR6  0   0.251  -4.9926  -4.8101   2.1811
 79G  H28  H  HCR6  0   0.242  -2.6509  -4.8843   1.4239
 79G  H29  H  HNH1  0   0.397  -1.4800  -1.1770  -1.5423
 79G  H30  H  HCR6  0   0.245  -3.2773   1.2219   1.7396
 79G  H31  H  HCH1  0   0.232  -5.8111   3.0450   1.5675
 79G  H32  H  HNH2  0   0.353  -4.3764   4.3297   3.0533
 79G  H33  H  HNH2  0   0.354  -3.9815   2.7767   3.0299
 79G  H35  H  HCH2  0   0.259  -5.6183   5.4506   1.2553
 79G  H36  H  HCH2  0   0.247  -4.0828   5.2603   0.4080
 79G  H37  H  HCH2  0   0.231  -6.7938   4.1303  -0.4616
 79G  H38  H  HCH2  0   0.254  -5.9719   5.5045  -1.2036
 79G  H39  H  HCR6  0   0.268  -4.0138   1.9830  -3.0619
 79G  H40  H  HCR6  0   0.249  -2.7097   0.0728  -2.3457

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
 79G  C31  O39  single    1.417  0.020  1.417
 79G  O39  C2   single    1.336  0.020  1.336
 79G  C4   C2   aromatic  1.395  0.020  1.395
 79G  C4   C6   aromatic  1.386  0.020  1.386
 79G  C2   C12  aromatic  1.400  0.020  1.400
 79G  C6   C8   aromatic  1.385  0.020  1.385
 79G  C20  C18  single    1.524  0.020  1.524
 79G  C12  C10  aromatic  1.377  0.020  1.377
 79G  C8   C10  aromatic  1.394  0.020  1.394
 79G  C8   S8   single    1.764  0.020  1.764
 79G  O10  S8   double    1.454  0.020  1.454
 79G  C17  C18  single    1.529  0.020  1.529
 79G  C17  N11  single    1.462  0.020  1.462
 79G  C18  C19  single    1.525  0.020  1.525
 79G  S8   N11  single    1.634  0.020  1.634
 79G  S8   O9   double    1.464  0.020  1.464
 79G  N11  C21  single    1.458  0.020  1.458
 79G  C21  C22  single    1.527  0.020  1.527
 79G  O22  C1   double    1.224  0.020  1.224
 79G  C22  C23  single    1.532  0.020  1.532
 79G  C22  O18  single    1.407  0.020  1.407
 79G  C23  N20  single    1.445  0.020  1.445
 79G  C23  C24  single    1.537  0.020  1.537
 79G  C29  C28  aromatic  1.388  0.020  1.388
 79G  C29  C30  aromatic  1.393  0.020  1.393
 79G  C1   N20  single    1.349  0.020  1.349
 79G  C1   C3   single    1.492  0.020  1.492
 79G  C24  C30  single    1.501  0.020  1.501
 79G  C28  C27  aromatic  1.389  0.020  1.389
 79G  C30  C25  aromatic  1.393  0.020  1.393
 79G  C7   C3   aromatic  1.395  0.020  1.395
 79G  C7   C13  aromatic  1.380  0.020  1.380
 79G  C3   C5   aromatic  1.392  0.020  1.392
 79G  C27  C26  aromatic  1.388  0.020  1.388
 79G  C13  C11  aromatic  1.395  0.020  1.395
 79G  C5   C9   aromatic  1.386  0.020  1.386
 79G  C25  C26  aromatic  1.389  0.020  1.389
 79G  C11  C9   aromatic  1.400  0.020  1.400
 79G  C11  O1   single    1.343  0.020  1.343
 79G  C9   C14  single    1.514  0.020  1.514
 79G  N1   C14  single    1.454  0.020  1.454
 79G  O1   C16  single    1.426  0.020  1.426
 79G  C14  C15  single    1.522  0.020  1.522
 79G  C16  C15  single    1.510  0.020  1.510
 79G  C31  H1   single    0.970  0.020  1.090
 79G  C31  H2   single    0.970  0.020  1.090
 79G  C31  H3   single    0.970  0.020  1.090
 79G  C12  H4   single    0.930  0.020  1.080
 79G  C10  H5   single    0.930  0.020  1.080
 79G  C4   H6   single    0.930  0.020  1.080
 79G  C6   H7   single    0.930  0.020  1.080
 79G  C17  H8   single    0.970  0.020  1.090
 79G  C17  H9   single    0.970  0.020  1.090
 79G  C18  H10  single    0.970  0.020  1.090
 79G  C20  H11  single    0.970  0.020  1.090
 79G  C20  H12  single    0.970  0.020  1.090
 79G  C20  H13  single    0.970  0.020  1.090
 79G  C19  H14  single    0.970  0.020  1.090
 79G  C19  H15  single    0.970  0.020  1.090
 79G  C19  H16  single    0.970  0.020  1.090
 79G  C21  H17  single    0.970  0.020  1.090
 79G  C21  H18  single    0.970  0.020  1.090
 79G  C22  H19  single    0.970  0.020  1.090
 79G  O18  H20  single    0.850  0.020  0.980
 79G  C23  H21  single    0.970  0.020  1.090
 79G  C24  H22  single    0.970  0.020  1.090
 79G  C24  H23  single    0.970  0.020  1.090
 79G  C25  H24  single    0.930  0.020  1.080
 79G  C26  H25  single    0.930  0.020  1.080
 79G  C27  H26  single    0.930  0.020  1.080
 79G  C28  H27  single    0.930  0.020  1.080
 79G  C29  H28  single    0.930  0.020  1.080
 79G  N20  H29  single    0.860  0.020  1.020
 79G  C5   H30  single    0.930  0.020  1.080
 79G  C14  H31  single    0.970  0.020  1.090
 79G  N1   H32  single    0.890  0.020  1.040
 79G  N1   H33  single    0.890  0.020  1.040
 79G  C15  H35  single    0.970  0.020  1.090
 79G  C15  H36  single    0.970  0.020  1.090
 79G  C16  H37  single    0.970  0.020  1.090
 79G  C16  H38  single    0.970  0.020  1.090
 79G  C13  H39  single    0.930  0.020  1.080
 79G  C7   H40  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
 79G  H3   C31  H2   109.10  3.000
 79G  H3   C31  H1   108.90  3.000
 79G  H2   C31  H1   108.91  3.000
 79G  H3   C31  O39  111.70  3.000
 79G  H2   C31  O39  111.77  3.000
 79G  H1   C31  O39  106.36  3.000
 79G  C2   O39  C31  118.88  3.000
 79G  C4   C2   C12  119.53  3.000
 79G  C12  C2   O39  116.14  3.000
 79G  C4   C2   O39  124.33  3.000
 79G  H4   C12  C10  120.08  3.000
 79G  H4   C12  C2   119.56  3.000
 79G  C10  C12  C2   120.35  3.000
 79G  H5   C10  C8   121.30  3.000
 79G  H5   C10  C12  118.88  3.000
 79G  C8   C10  C12  119.82  3.000
 79G  H6   C4   C6   118.54  3.000
 79G  H6   C4   C2   121.56  3.000
 79G  C6   C4   C2   119.90  3.000
 79G  H7   C6   C8   120.90  3.000
 79G  H7   C6   C4   118.89  3.000
 79G  C8   C6   C4   120.21  3.000
 79G  S8   C8   C6   120.17  3.000
 79G  S8   C8   C10  119.64  3.000
 79G  C6   C8   C10  120.18  3.000
 79G  N11  S8   O10  107.75  3.000
 79G  N11  S8   O9   106.59  3.000
 79G  O10  S8   O9   119.52  3.000
 79G  O9   S8   C8   106.31  3.000
 79G  N11  S8   C8   108.49  3.000
 79G  O10  S8   C8   107.80  3.000
 79G  C21  N11  C17  118.96  3.000
 79G  C21  N11  S8   120.35  3.000
 79G  C17  N11  S8   120.57  3.000
 79G  H9   C17  H8   106.05  3.000
 79G  H9   C17  C18  110.13  3.000
 79G  H8   C17  C18  108.84  3.000
 79G  H9   C17  N11  109.90  3.000
 79G  H8   C17  N11  105.57  3.000
 79G  C18  C17  N11  115.82  3.000
 79G  H10  C18  C19  107.60  3.000
 79G  H10  C18  C20  108.47  3.000
 79G  C19  C18  C20  111.25  3.000
 79G  H10  C18  C17  108.57  3.000
 79G  C19  C18  C17  108.57  3.000
 79G  C20  C18  C17  112.23  3.000
 79G  H13  C20  H12  107.24  3.000
 79G  H13  C20  H11  108.02  3.000
 79G  H12  C20  H11  107.63  3.000
 79G  H13  C20  C18  112.00  3.000
 79G  H12  C20  C18  110.72  3.000
 79G  H11  C20  C18  111.04  3.000
 79G  H16  C19  H15  107.71  3.000
 79G  H16  C19  H14  107.77  3.000
 79G  H15  C19  H14  107.74  3.000
 79G  H16  C19  C18  110.95  3.000
 79G  H15  C19  C18  110.85  3.000
 79G  H14  C19  C18  111.65  3.000
 79G  H18  C21  H17  105.93  3.000
 79G  H18  C21  C22  110.20  3.000
 79G  H17  C21  C22  109.33  3.000
 79G  H18  C21  N11  110.34  3.000
 79G  H17  C21  N11  108.49  3.000
 79G  C22  C21  N11  112.32  3.000
 79G  H19  C22  C23  106.65  3.000
 79G  H19  C22  O18  107.59  3.000
 79G  C23  C22  O18  111.01  3.000
 79G  H19  C22  C21  107.91  3.000
 79G  O18  C22  C21  112.98  3.000
 79G  C23  C22  C21  110.41  3.000
 79G  H20  O18  C22  110.09  3.000
 79G  H21  C23  N20  107.40  3.000
 79G  H21  C23  C24  108.35  3.000
 79G  N20  C23  C24  110.67  3.000
 79G  H21  C23  C22  108.10  3.000
 79G  C24  C23  C22  111.34  3.000
 79G  N20  C23  C22  110.84  3.000
 79G  H23  C24  H22  106.96  3.000
 79G  H23  C24  C30  110.13  3.000
 79G  H22  C24  C30  110.25  3.000
 79G  H23  C24  C23  108.12  3.000
 79G  H22  C24  C23  109.42  3.000
 79G  C30  C24  C23  111.82  3.000
 79G  C29  C30  C25  118.44  3.000
 79G  C25  C30  C24  120.92  3.000
 79G  C29  C30  C24  120.59  3.000
 79G  H24  C25  C26  119.58  3.000
 79G  H24  C25  C30  119.49  3.000
 79G  C26  C25  C30  120.92  3.000
 79G  H25  C26  C27  120.10  3.000
 79G  H25  C26  C25  119.81  3.000
 79G  C27  C26  C25  120.08  3.000
 79G  H26  C27  C28  120.22  3.000
 79G  H26  C27  C26  120.24  3.000
 79G  C28  C27  C26  119.54  3.000
 79G  H27  C28  C29  119.85  3.000
 79G  H27  C28  C27  120.05  3.000
 79G  C29  C28  C27  120.10  3.000
 79G  H28  C29  C28  119.60  3.000
 79G  H28  C29  C30  119.48  3.000
 79G  C28  C29  C30  120.91  3.000
 79G  H29  N20  C1   119.43  3.000
 79G  H29  N20  C23  115.99  3.000
 79G  C1   N20  C23  123.61  3.000
 79G  C3   C1   O22  120.78  3.000
 79G  C3   C1   N20  116.87  3.000
 79G  O22  C1   N20  122.34  3.000
 79G  C7   C3   C5   118.05  3.000
 79G  C5   C3   C1   117.59  3.000
 79G  C7   C3   C1   124.35  3.000
 79G  H30  C5   C9   119.37  3.000
 79G  H30  C5   C3   117.91  3.000
 79G  C9   C5   C3   122.72  3.000
 79G  C11  C9   C14  120.03  3.000
 79G  C14  C9   C5   121.98  3.000
 79G  C11  C9   C5   117.99  3.000
 79G  H31  C14  C15  107.18  3.000
 79G  H31  C14  N1   112.03  3.000
 79G  C15  C14  N1   110.14  3.000
 79G  H31  C14  C9   107.36  3.000
 79G  C15  C14  C9   108.30  3.000
 79G  N1   C14  C9   111.64  3.000
 79G  H33  N1   H32  104.56  3.000
 79G  H33  N1   C14  109.98  3.000
 79G  H32  N1   C14  108.24  3.000
 79G  H36  C15  H35  107.59  3.000
 79G  H36  C15  C16  110.60  3.000
 79G  H35  C15  C16  108.79  3.000
 79G  H36  C15  C14  109.81  3.000
 79G  H35  C15  C14  110.47  3.000
 79G  C16  C15  C14  109.55  3.000
 79G  H38  C16  H37  107.81  3.000
 79G  H38  C16  O1   105.91  3.000
 79G  H37  C16  O1   108.98  3.000
 79G  H38  C16  C15  111.52  3.000
 79G  H37  C16  C15  110.36  3.000
 79G  O1   C16  C15  112.07  3.000
 79G  C11  O1   C16  118.29  3.000
 79G  C13  C11  O1   116.24  3.000
 79G  O1   C11  C9   123.55  3.000
 79G  C13  C11  C9   120.21  3.000
 79G  H39  C13  C7   120.24  3.000
 79G  H39  C13  C11  119.33  3.000
 79G  C7   C13  C11  120.42  3.000
 79G  H40  C7   C13  117.28  3.000
 79G  H40  C7   C3   122.10  3.000
 79G  C13  C7   C3   120.61  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
 79G  CONST_01  C8   C6   C4   C2     0.00   0.0  0
 79G  CONST_02  C8   C10  C12  C2     0.00   0.0  0
 79G  CONST_03  C6   C4   C2   C12    0.00   0.0  0
 79G  CONST_04  C6   C8   C10  C12    0.00   0.0  0
 79G  CONST_05  C4   C2   C12  C10    0.00   0.0  0
 79G  CONST_06  C4   C6   C8   C10    0.00   0.0  0
 79G  CONST_07  C27  C28  C29  C30    0.00   0.0  0
 79G  CONST_08  C27  C26  C25  C30    0.00   0.0  0
 79G  CONST_09  C28  C29  C30  C25    0.00   0.0  0
 79G  CONST_10  C28  C27  C26  C25    0.00   0.0  0
 79G  CONST_11  C29  C28  C27  C26    0.00   0.0  0
 79G  CONST_12  C29  C30  C25  C26    0.00   0.0  0
 79G  CONST_13  C11  C13  C7   C3     0.00   0.0  0
 79G  CONST_14  C11  C9   C5   C3     0.00   0.0  0
 79G  CONST_15  C13  C7   C3   C5     0.00   0.0  0
 79G  CONST_16  C13  C11  C9   C5     0.00   0.0  0
 79G  CONST_17  C7   C3   C5   C9     0.00   0.0  0
 79G  CONST_18  C7   C13  C11  C9     0.00   0.0  0
 79G  CONST_19  C6   C4   C2   O39  180.00   0.0  0
 79G  CONST_20  C10  C12  C2   O39  180.00   0.0  0
 79G  CONST_21  S8   C8   C10  C12  180.00   0.0  0
 79G  CONST_22  S8   C8   C6   C4   180.00   0.0  0
 79G  CONST_23  C28  C29  C30  C24  180.00   0.0  0
 79G  CONST_24  C26  C25  C30  C24  180.00   0.0  0
 79G  CONST_25  C13  C7   C3   C1   180.00   0.0  0
 79G  CONST_26  C9   C5   C3   C1   180.00   0.0  0
 79G  CONST_27  H7   C6   C4   C2   180.00   0.0  0
 79G  CONST_28  H5   C10  C12  C2   180.00   0.0  0
 79G  CONST_29  H6   C4   C2   C12  180.00   0.0  0
 79G  CONST_30  H4   C12  C2   C4   180.00   0.0  0
 79G  CONST_31  H27  C28  C29  C30  180.00   0.0  0
 79G  CONST_32  H25  C26  C25  C30  180.00   0.0  0
 79G  CONST_33  H28  C29  C30  C25  180.00   0.0  0
 79G  CONST_34  H26  C27  C26  C25  180.00   0.0  0
 79G  CONST_35  H24  C25  C26  C27  180.00   0.0  0
 79G  CONST_36  H39  C13  C7   C3   180.00   0.0  0
 79G  CONST_37  H40  C7   C3   C5   180.00   0.0  0
 79G  CONST_38  H30  C5   C9   C14    0.00   0.0  0
 79G  CONST_39  C3   C1   N20  C23  180.00   0.0  0
 79G  CONST_40  H29  N20  C1   C3     0.00   0.0  0
 79G  CONST_41  O22  C1   N20  C23    0.00   0.0  0
 79G  Var_01    O1   C16  C15  C14  -60.20  30.0  1
 79G  Var_02    C13  C11  O1   C16  173.86  30.0  1
 79G  Var_03    C4   C2   O39  C31    0.85  30.0  2
 79G  Var_04    O10  S8   C8   C10  167.15  30.0  2
 79G  Var_05    C29  C30  C24  C23  -84.06  30.0  2
 79G  Var_06    C7   C3   C1   N20    9.69  30.0  2
 79G  Var_07    C17  N11  S8   C8   -87.29  30.0  3
 79G  Var_08    H1   C31  O39  C2   178.71  30.0  3
 79G  Var_09    C18  C17  N11  S8    73.29  30.0  2
 79G  Var_10    C22  C21  N11  S8   100.44  30.0  3
 79G  Var_11    C20  C18  C17  N11   52.05  30.0  3
 79G  Var_12    H11  C20  C18  C17   57.75  30.0  3
 79G  Var_13    H14  C19  C18  C17   54.99  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
 79G  chir_01  C22  C21  C23  O18  negativ
 79G  chir_02  C23  N20  C24  C22  negativ
 79G  chir_03  C14  N1   C9   C15  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
 79G  plan-1  O39  0.020
 79G  plan-1  C2   0.020
 79G  plan-1  C12  0.020
 79G  plan-1  C10  0.020
 79G  plan-1  C4   0.020
 79G  plan-1  C6   0.020
 79G  plan-1  C8   0.020
 79G  plan-1  S8   0.020
 79G  plan-1  H4   0.020
 79G  plan-1  H5   0.020
 79G  plan-1  H6   0.020
 79G  plan-1  H7   0.020
 79G  plan-2  C24  0.020
 79G  plan-2  C30  0.020
 79G  plan-2  C25  0.020
 79G  plan-2  C26  0.020
 79G  plan-2  C27  0.020
 79G  plan-2  C28  0.020
 79G  plan-2  C29  0.020
 79G  plan-2  H24  0.020
 79G  plan-2  H25  0.020
 79G  plan-2  H26  0.020
 79G  plan-2  H27  0.020
 79G  plan-2  H28  0.020
 79G  plan-3  C1   0.020
 79G  plan-3  C3   0.020
 79G  plan-3  C5   0.020
 79G  plan-3  C9   0.020
 79G  plan-3  C14  0.020
 79G  plan-3  O1   0.020
 79G  plan-3  C11  0.020
 79G  plan-3  C13  0.020
 79G  plan-3  C7   0.020
 79G  plan-3  H30  0.020
 79G  plan-3  H39  0.020
 79G  plan-3  H40  0.020
 79G  plan-4  C23  0.020
 79G  plan-4  N20  0.020
 79G  plan-4  C1   0.020
 79G  plan-4  O22  0.020
 79G  plan-4  C3   0.020
 79G  plan-4  H29  0.020

