# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:35:37 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)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
 F78  F78  3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide  ligand  78  42  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F78
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
 F78  C21   C  C     0   0.546   3.8133  -0.9438  -0.7913
 F78  O22   O  O     0  -0.481   3.8143  -1.3718  -1.9364
 F78  C22   C  CR6   0  -0.017   5.0787  -0.4737  -0.1425
 F78  C27   C  CR16  0  -0.366   6.0858   0.0066  -0.9706
 F78  C26   C  CR6   0   0.375   7.2883   0.4482  -0.4282
 F78  C25   C  CR16  0  -0.379   7.4886   0.3880   0.9492
 F78  C24   C  CR16  0  -0.231   6.4876  -0.1126   1.7674
 F78  C23   C  CR16  0  -0.320   5.2815  -0.5419   1.2346
 F78  O27   O  OH1   0  -0.631   8.2202   0.9179  -1.2790
 F78  N11   N  N     0  -0.584  -2.0047   0.4278  -0.6718
 F78  C12   C  CH2   0  -0.310  -2.9638   0.3769   0.4246
 F78  C13   C  CH2   0  -0.411  -4.1634  -0.5113   0.1276
 F78  C14   C  CH2   0  -0.517  -5.0929  -0.6191   1.3361
 F78  C16   C  CH2   0  -0.327  -1.0029  -0.6201  -0.7896
 F78  C17   C  CH1   0   0.005   0.3723  -0.2178  -0.2621
 F78  O18   O  OH1   0  -0.652   0.3242   0.2670   1.0587
 F78  C19   C  CH1   0  -0.085   1.4076  -1.3390  -0.4332
 F78  N20   N  NH1   0  -0.650   2.7036  -0.8360  -0.0399
 F78  C32   C  CH2   0  -0.554   1.0698  -2.6216   0.3464
 F78  C33   C  CR16  0  -0.309   3.1505  -3.7603   1.1841
 F78  C34   C  CR16  0  -0.238   4.1864  -4.6740   1.0416
 F78  C35   C  CR16  0  -0.273   4.2372  -5.4993  -0.0732
 F78  C36   C  CR16  0  -0.243   3.2453  -5.4047  -1.0415
 F78  C37   C  CR16  0  -0.293   2.2156  -4.4859  -0.8961
 F78  C38   C  CR6   0   0.155   2.1554  -3.6516   0.2174
 F78  C40   C  CR6   0   0.139  -6.2907  -1.4792   1.0447
 F78  C41   C  CR16  0  -0.309  -6.2105  -2.8668   1.1502
 F78  C42   C  CR16  0  -0.240  -7.2990  -3.6705   0.8400
 F78  C43   C  CR16  0  -0.274  -8.4917  -3.0963   0.4178
 F78  C44   C  CR16  0  -0.240  -8.5845  -1.7151   0.3099
 F78  C45   C  CR16  0  -0.315  -7.4918  -0.9156   0.6208
 F78  S8    S  S     0   1.376  -2.0677   1.6856  -1.7149
 F78  O9    O  OS    0  -0.651  -3.4579   1.9219  -2.0779
 F78  O10   O  OS    0  -0.657  -1.0918   1.4122  -2.7609
 F78  C5    C  CR6   0  -0.208  -1.5366   3.1096  -0.8127
 F78  C4    C  CR16  0  -0.216  -0.1768   3.3905  -0.6972
 F78  C6    C  CR16  0  -0.228  -2.4702   3.9394  -0.2108
 F78  C3    C  CR16  0  -0.330   0.2394   4.4844   0.0290
 F78  C7    C  CR16  0  -0.375  -2.0569   5.0382   0.5275
 F78  C2    C  CR6   0   0.402  -0.6966   5.3154   0.6564
 F78  O1    O  O2    0  -0.459  -0.1995   6.3477   1.3453
 F78  C1    C  CH3   0  -0.442  -1.0962   7.2256   2.0034
 F78  H27   H  HCR6  0   0.266   5.9373   0.0482  -2.0423
 F78  H25   H  HCR6  0   0.278   8.4236   0.7255   1.3817
 F78  H24   H  HCR6  0   0.267   6.6559  -0.1721   2.8345
 F78  H23   H  HCR6  0   0.250   4.5296  -0.9549   1.8941
 F78  HO27  H  HOH1  0   0.476   9.0049   1.2031  -0.7977
 F78  H12   H  HCH2  0   0.255  -2.4395   0.0162   1.3114
 F78  H12A  H  HCH2  0   0.262  -3.2961   1.3864   0.6786
 F78  H13   H  HCH2  0   0.240  -4.7093  -0.1111  -0.7288
 F78  H13A  H  HCH2  0   0.235  -3.8167  -1.5102  -0.1547
 F78  H14   H  HCH2  0   0.244  -4.5375  -1.0334   2.1820
 F78  H14A  H  HCH2  0   0.244  -5.4198   0.3803   1.6354
 F78  H16   H  HCH2  0   0.271  -1.4001  -1.4710  -0.2305
 F78  H16A  H  HCH2  0   0.275  -0.9145  -0.9611  -1.8214
 F78  H17   H  HCH1  0   0.255   0.7368   0.6189  -0.8631
 F78  HO18  H  HOH1  0   0.449  -0.0204  -0.4183   1.6415
 F78  H19   H  HCH1  0   0.271   1.4632  -1.5812  -1.4957
 F78  HN20  H  HNH1  0   0.397   2.7659  -0.4042   0.8690
 F78  H32   H  HCH2  0   0.246   0.9204  -2.3886   1.4048
 F78  H32A  H  HCH2  0   0.267   0.1267  -3.0313  -0.0221
 F78  H33   H  HCR6  0   0.244   3.1176  -3.1231   2.0604
 F78  H34   H  HCR6  0   0.251   4.9529  -4.7410   1.8030
 F78  H35   H  HCR6  0   0.252   5.0421  -6.2141  -0.1860
 F78  H36   H  HCR6  0   0.252   3.2737  -6.0477  -1.9120
 F78  H37   H  HCR6  0   0.244   1.4472  -4.4165  -1.6575
 F78  H41   H  HCR6  0   0.245  -5.2849  -3.3236   1.4819
 F78  H42   H  HCR6  0   0.253  -7.2169  -4.7462   0.9307
 F78  H43   H  HCR6  0   0.253  -9.3425  -3.7206   0.1767
 F78  H44   H  HCR6  0   0.253  -9.5101  -1.2578  -0.0156
 F78  H45   H  HCR6  0   0.246  -7.5764   0.1618   0.5356
 F78  H4    H  HCR6  0   0.279   0.5653   2.7746  -1.1857
 F78  H6    H  HCR6  0   0.286  -3.5295   3.7486  -0.3136
 F78  H3    H  HCR6  0   0.278   1.2944   4.7105   0.1137
 F78  H7    H  HCR6  0   0.293  -2.8087   5.6659   0.9850
 F78  H1    H  HCH3  0   0.266  -0.4841   7.9749   2.4977
 F78  H1A   H  HCH3  0   0.236  -1.7656   7.7237   1.2984
 F78  H1B   H  HCH3  0   0.235  -1.6944   6.7051   2.7547

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
 F78  C1   O1    single    1.417  0.020  1.417
 F78  O1   C2    single    1.337  0.020  1.337
 F78  C2   C3    aromatic  1.400  0.020  1.400
 F78  C2   C7    aromatic  1.394  0.020  1.394
 F78  C3   C4    aromatic  1.377  0.020  1.377
 F78  C4   C5    aromatic  1.393  0.020  1.393
 F78  C5   C6    aromatic  1.387  0.020  1.387
 F78  C5   S8    single    1.767  0.020  1.767
 F78  C6   C7    aromatic  1.387  0.020  1.387
 F78  S8   O9    double    1.456  0.020  1.456
 F78  S8   O10   double    1.456  0.020  1.456
 F78  S8   N11   single    1.635  0.020  1.635
 F78  N11  C12   single    1.457  0.020  1.457
 F78  N11  C16   single    1.455  0.020  1.455
 F78  C12  C13   single    1.522  0.020  1.522
 F78  C13  C14   single    1.528  0.020  1.528
 F78  C14  C40   single    1.503  0.020  1.503
 F78  C16  C17   single    1.527  0.020  1.527
 F78  C17  O18   single    1.408  0.020  1.408
 F78  C17  C19   single    1.536  0.020  1.536
 F78  C19  N20   single    1.445  0.020  1.445
 F78  C19  C32   single    1.538  0.020  1.538
 F78  N20  C21   single    1.344  0.020  1.344
 F78  C21  C22   single    1.498  0.020  1.498
 F78  C21  O22   double    1.222  0.020  1.222
 F78  C22  C23   aromatic  1.394  0.020  1.394
 F78  C22  C27   aromatic  1.389  0.020  1.389
 F78  C23  C24   aromatic  1.387  0.020  1.387
 F78  C24  C25   aromatic  1.386  0.020  1.386
 F78  C25  C26   aromatic  1.393  0.020  1.393
 F78  C26  C27   aromatic  1.391  0.020  1.391
 F78  C26  O27   single    1.346  0.020  1.346
 F78  C32  C38   single    1.502  0.020  1.502
 F78  C33  C34   aromatic  1.389  0.020  1.389
 F78  C33  C38   aromatic  1.392  0.020  1.392
 F78  C34  C35   aromatic  1.388  0.020  1.388
 F78  C35  C36   aromatic  1.389  0.020  1.389
 F78  C36  C37   aromatic  1.388  0.020  1.388
 F78  C37  C38   aromatic  1.393  0.020  1.393
 F78  C40  C41   aromatic  1.394  0.020  1.394
 F78  C40  C45   aromatic  1.393  0.020  1.393
 F78  C41  C42   aromatic  1.388  0.020  1.388
 F78  C42  C43   aromatic  1.389  0.020  1.389
 F78  C43  C44   aromatic  1.389  0.020  1.389
 F78  C44  C45   aromatic  1.389  0.020  1.389
 F78  C1   H1    single    0.970  0.020  1.090
 F78  C1   H1A   single    0.970  0.020  1.090
 F78  C1   H1B   single    0.970  0.020  1.090
 F78  C3   H3    single    0.930  0.020  1.080
 F78  C4   H4    single    0.930  0.020  1.080
 F78  C6   H6    single    0.930  0.020  1.080
 F78  C7   H7    single    0.930  0.020  1.080
 F78  C12  H12   single    0.970  0.020  1.090
 F78  C12  H12A  single    0.970  0.020  1.090
 F78  C13  H13   single    0.970  0.020  1.090
 F78  C13  H13A  single    0.970  0.020  1.090
 F78  C14  H14   single    0.970  0.020  1.090
 F78  C14  H14A  single    0.970  0.020  1.090
 F78  C16  H16   single    0.970  0.020  1.090
 F78  C16  H16A  single    0.970  0.020  1.090
 F78  C17  H17   single    0.970  0.020  1.090
 F78  O18  HO18  single    0.850  0.020  0.980
 F78  C19  H19   single    0.970  0.020  1.090
 F78  N20  HN20  single    0.860  0.020  1.020
 F78  C23  H23   single    0.930  0.020  1.080
 F78  C24  H24   single    0.930  0.020  1.080
 F78  C25  H25   single    0.930  0.020  1.080
 F78  C27  H27   single    0.930  0.020  1.080
 F78  O27  HO27  single    0.850  0.020  0.980
 F78  C32  H32   single    0.970  0.020  1.090
 F78  C32  H32A  single    0.970  0.020  1.090
 F78  C33  H33   single    0.930  0.020  1.080
 F78  C34  H34   single    0.930  0.020  1.080
 F78  C35  H35   single    0.930  0.020  1.080
 F78  C36  H36   single    0.930  0.020  1.080
 F78  C37  H37   single    0.930  0.020  1.080
 F78  C41  H41   single    0.930  0.020  1.080
 F78  C42  H42   single    0.930  0.020  1.080
 F78  C43  H43   single    0.930  0.020  1.080
 F78  C44  H44   single    0.930  0.020  1.080
 F78  C45  H45   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
 F78  N20   C21  C22  115.47  3.000
 F78  C22   C21  O22  120.99  3.000
 F78  N20   C21  O22  123.52  3.000
 F78  C23   C22  C27  120.02  3.000
 F78  C27   C22  C21  117.56  3.000
 F78  C23   C22  C21  122.39  3.000
 F78  H27   C27  C26  119.49  3.000
 F78  H27   C27  C22  120.25  3.000
 F78  C26   C27  C22  120.26  3.000
 F78  O27   C26  C25  122.70  3.000
 F78  O27   C26  C27  117.56  3.000
 F78  C25   C26  C27  119.74  3.000
 F78  H25   C25  C24  119.99  3.000
 F78  H25   C25  C26  120.33  3.000
 F78  C24   C25  C26  119.69  3.000
 F78  H24   C24  C23  119.82  3.000
 F78  H24   C24  C25  119.31  3.000
 F78  C23   C24  C25  120.87  3.000
 F78  H23   C23  C24  119.23  3.000
 F78  H23   C23  C22  121.32  3.000
 F78  C24   C23  C22  119.41  3.000
 F78  HO27  O27  C26  110.56  3.000
 F78  S8    N11  C16  121.94  3.000
 F78  C16   N11  C12  119.27  3.000
 F78  S8    N11  C12  118.78  3.000
 F78  H12A  C12  H12  105.21  3.000
 F78  H12A  C12  C13  110.17  3.000
 F78  H12   C12  C13  110.14  3.000
 F78  H12A  C12  N11  110.04  3.000
 F78  H12   C12  N11  107.86  3.000
 F78  C13   C12  N11  113.10  3.000
 F78  H13A  C13  H13  106.90  3.000
 F78  H13A  C13  C14  109.41  3.000
 F78  H13   C13  C14  110.00  3.000
 F78  H13A  C13  C12  109.47  3.000
 F78  H13   C13  C12  109.47  3.000
 F78  C14   C13  C12  111.48  3.000
 F78  H14A  C14  H14  106.64  3.000
 F78  H14A  C14  C40  109.75  3.000
 F78  H14   C14  C40  109.75  3.000
 F78  H14A  C14  C13  109.50  3.000
 F78  H14   C14  C13  109.24  3.000
 F78  C40   C14  C13  111.82  3.000
 F78  H16A  C16  H16  105.67  3.000
 F78  H16A  C16  C17  109.66  3.000
 F78  H16   C16  C17  110.84  3.000
 F78  H16A  C16  N11  110.96  3.000
 F78  H16   C16  N11  105.61  3.000
 F78  C17   C16  N11  113.74  3.000
 F78  H17   C17  C19  105.83  3.000
 F78  H17   C17  O18  105.29  3.000
 F78  C19   C17  O18  112.27  3.000
 F78  H17   C17  C16  108.19  3.000
 F78  C19   C17  C16  112.11  3.000
 F78  O18   C17  C16  112.59  3.000
 F78  HO18  O18  C17  109.56  3.000
 F78  H19   C19  C32  108.64  3.000
 F78  H19   C19  N20  107.26  3.000
 F78  C32   C19  N20  110.44  3.000
 F78  H19   C19  C17  107.75  3.000
 F78  C32   C19  C17  113.84  3.000
 F78  N20   C19  C17  108.68  3.000
 F78  HN20  N20  C19  116.74  3.000
 F78  HN20  N20  C21  119.16  3.000
 F78  C19   N20  C21  124.08  3.000
 F78  H32A  C32  H32  106.76  3.000
 F78  H32A  C32  C38  109.74  3.000
 F78  H32   C32  C38  109.14  3.000
 F78  H32A  C32  C19  109.35  3.000
 F78  H32   C32  C19  110.04  3.000
 F78  C38   C32  C19  111.68  3.000
 F78  H33   C33  C38  119.60  3.000
 F78  H33   C33  C34  119.50  3.000
 F78  C38   C33  C34  120.90  3.000
 F78  H34   C34  C35  120.14  3.000
 F78  H34   C34  C33  119.79  3.000
 F78  C35   C34  C33  120.06  3.000
 F78  H35   C35  C36  120.21  3.000
 F78  H35   C35  C34  120.24  3.000
 F78  C36   C35  C34  119.54  3.000
 F78  H36   C36  C37  119.80  3.000
 F78  H36   C36  C35  120.08  3.000
 F78  C37   C36  C35  120.12  3.000
 F78  H37   C37  C38  119.51  3.000
 F78  H37   C37  C36  119.66  3.000
 F78  C38   C37  C36  120.83  3.000
 F78  C37   C38  C33  118.53  3.000
 F78  C37   C38  C32  120.71  3.000
 F78  C33   C38  C32  120.71  3.000
 F78  C45   C40  C41  118.38  3.000
 F78  C45   C40  C14  120.98  3.000
 F78  C41   C40  C14  120.61  3.000
 F78  H41   C41  C42  119.59  3.000
 F78  H41   C41  C40  119.45  3.000
 F78  C42   C41  C40  120.96  3.000
 F78  H42   C42  C43  120.08  3.000
 F78  H42   C42  C41  119.81  3.000
 F78  C43   C42  C41  120.11  3.000
 F78  H43   C43  C44  120.25  3.000
 F78  H43   C43  C42  120.27  3.000
 F78  C44   C43  C42  119.48  3.000
 F78  H44   C44  C45  119.78  3.000
 F78  H44   C44  C43  120.05  3.000
 F78  C45   C44  C43  120.17  3.000
 F78  H45   C45  C44  119.54  3.000
 F78  H45   C45  C40  119.55  3.000
 F78  C44   C45  C40  120.90  3.000
 F78  C5    S8   O10  108.45  3.000
 F78  O10   S8   O9   119.41  3.000
 F78  C5    S8   O9   106.46  3.000
 F78  O10   S8   N11  106.73  3.000
 F78  O9    S8   N11  108.70  3.000
 F78  C5    S8   N11  106.41  3.000
 F78  C6    C5   C4   120.03  3.000
 F78  C6    C5   S8   120.10  3.000
 F78  C4    C5   S8   119.87  3.000
 F78  H4    C4   C3   118.90  3.000
 F78  H4    C4   C5   121.18  3.000
 F78  C3    C4   C5   119.92  3.000
 F78  H6    C6   C7   118.85  3.000
 F78  H6    C6   C5   120.84  3.000
 F78  C7    C6   C5   120.31  3.000
 F78  H3    C3   C2   119.50  3.000
 F78  H3    C3   C4   120.12  3.000
 F78  C2    C3   C4   120.38  3.000
 F78  H7    C7   C2   121.60  3.000
 F78  H7    C7   C6   118.56  3.000
 F78  C2    C7   C6   119.84  3.000
 F78  O1    C2   C7   124.33  3.000
 F78  C7    C2   C3   119.52  3.000
 F78  O1    C2   C3   116.15  3.000
 F78  C1    O1   C2   118.84  3.000
 F78  H1B   C1   H1A  109.01  3.000
 F78  H1B   C1   H1   108.92  3.000
 F78  H1A   C1   H1   108.93  3.000
 F78  H1B   C1   O1   111.76  3.000
 F78  H1A   C1   O1   111.75  3.000
 F78  H1    C1   O1   106.38  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
 F78  CONST_01  C25   C24  C23  C22     0.00   0.0  0
 F78  CONST_02  C25   C26  C27  C22     0.00   0.0  0
 F78  CONST_03  C24   C23  C22  C27     0.00   0.0  0
 F78  CONST_04  C24   C25  C26  C27     0.00   0.0  0
 F78  CONST_05  C23   C24  C25  C26     0.00   0.0  0
 F78  CONST_06  C23   C22  C27  C26     0.00   0.0  0
 F78  CONST_07  C36   C35  C34  C33     0.00   0.0  0
 F78  CONST_08  C36   C37  C38  C33     0.00   0.0  0
 F78  CONST_09  C37   C38  C33  C34     0.00   0.0  0
 F78  CONST_10  C37   C36  C35  C34     0.00   0.0  0
 F78  CONST_11  C38   C33  C34  C35     0.00   0.0  0
 F78  CONST_12  C38   C37  C36  C35     0.00   0.0  0
 F78  CONST_13  C43   C42  C41  C40     0.00   0.0  0
 F78  CONST_14  C43   C44  C45  C40     0.00   0.0  0
 F78  CONST_15  C44   C45  C40  C41     0.00   0.0  0
 F78  CONST_16  C44   C43  C42  C41     0.00   0.0  0
 F78  CONST_17  C45   C40  C41  C42     0.00   0.0  0
 F78  CONST_18  C45   C44  C43  C42     0.00   0.0  0
 F78  CONST_19  C2    C3   C4   C5      0.00   0.0  0
 F78  CONST_20  C2    C7   C6   C5      0.00   0.0  0
 F78  CONST_21  C7    C2   C3   C4      0.00   0.0  0
 F78  CONST_22  C7    C6   C5   C4      0.00   0.0  0
 F78  CONST_23  C3    C4   C5   C6      0.00   0.0  0
 F78  CONST_24  C3    C2   C7   C6      0.00   0.0  0
 F78  CONST_25  C24   C23  C22  C21   180.00   0.0  0
 F78  CONST_26  C26   C27  C22  C21   180.00   0.0  0
 F78  CONST_27  O27   C26  C27  C22   180.00   0.0  0
 F78  CONST_28  O27   C26  C25  C24   180.00   0.0  0
 F78  CONST_29  C42   C41  C40  C14   180.00   0.0  0
 F78  CONST_30  C44   C45  C40  C14   180.00   0.0  0
 F78  CONST_31  C34   C33  C38  C32   180.00   0.0  0
 F78  CONST_32  C36   C37  C38  C32   180.00   0.0  0
 F78  CONST_33  C3    C4   C5   S8    180.00   0.0  0
 F78  CONST_34  C7    C6   C5   S8    180.00   0.0  0
 F78  CONST_35  O1    C2   C3   C4    180.00   0.0  0
 F78  CONST_36  O1    C2   C7   C6    180.00   0.0  0
 F78  CONST_37  H24   C24  C23  C22   180.00   0.0  0
 F78  CONST_38  H23   C23  C22  C27   180.00   0.0  0
 F78  CONST_39  H25   C25  C26  C27   180.00   0.0  0
 F78  CONST_40  H27   C27  C26  C25   180.00   0.0  0
 F78  CONST_41  H35   C35  C34  C33   180.00   0.0  0
 F78  CONST_42  H37   C37  C38  C33   180.00   0.0  0
 F78  CONST_43  H36   C36  C35  C34   180.00   0.0  0
 F78  CONST_44  H33   C33  C34  C35   180.00   0.0  0
 F78  CONST_45  H34   C34  C35  C36   180.00   0.0  0
 F78  CONST_46  H42   C42  C41  C40   180.00   0.0  0
 F78  CONST_47  H44   C44  C45  C40   180.00   0.0  0
 F78  CONST_48  H45   C45  C40  C41   180.00   0.0  0
 F78  CONST_49  H43   C43  C42  C41   180.00   0.0  0
 F78  CONST_50  H41   C41  C42  C43   180.00   0.0  0
 F78  CONST_51  H3    C3   C4   C5    180.00   0.0  0
 F78  CONST_52  H7    C7   C6   C5    180.00   0.0  0
 F78  CONST_53  H6    C6   C5   C4    180.00   0.0  0
 F78  CONST_54  H4    C4   C5   C6    180.00   0.0  0
 F78  CONST_55  C19   N20  C21  C22   180.00   0.0  0
 F78  CONST_56  HN20  N20  C21  C22     0.00   0.0  0
 F78  CONST_57  C19   N20  C21  O22     0.00   0.0  0
 F78  Var_01    C23   C22  C21  O22  -150.90  30.0  2
 F78  Var_02    C4    C5   S8   N11    84.75  30.0  2
 F78  Var_03    C41   C40  C14  C13    83.23  30.0  2
 F78  Var_04    C33   C38  C32  C19    95.13  30.0  2
 F78  Var_05    C5    S8   N11  C12    69.53  30.0  2
 F78  Var_06    C40   C14  C13  C12   179.19  30.0  3
 F78  Var_07    H1    C1   O1   C2    179.64  30.0  3
 F78  Var_08    C14   C13  C12  N11   175.88  30.0  3
 F78  Var_09    C17   C16  N11  C12  -100.47  30.0  3
 F78  Var_10    S8    N11  C12  C13    97.50  30.0  2

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
 F78  chir_01  C17  C16  O18  C19  negativ
 F78  chir_02  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
 F78  plan-1  C21   0.020
 F78  plan-1  C22   0.020
 F78  plan-1  C27   0.020
 F78  plan-1  C26   0.020
 F78  plan-1  C25   0.020
 F78  plan-1  C24   0.020
 F78  plan-1  C23   0.020
 F78  plan-1  O27   0.020
 F78  plan-1  H27   0.020
 F78  plan-1  H25   0.020
 F78  plan-1  H24   0.020
 F78  plan-1  H23   0.020
 F78  plan-2  C32   0.020
 F78  plan-2  C33   0.020
 F78  plan-2  C34   0.020
 F78  plan-2  C35   0.020
 F78  plan-2  C36   0.020
 F78  plan-2  C37   0.020
 F78  plan-2  C38   0.020
 F78  plan-2  H33   0.020
 F78  plan-2  H34   0.020
 F78  plan-2  H35   0.020
 F78  plan-2  H36   0.020
 F78  plan-2  H37   0.020
 F78  plan-3  C14   0.020
 F78  plan-3  C40   0.020
 F78  plan-3  C41   0.020
 F78  plan-3  C42   0.020
 F78  plan-3  C43   0.020
 F78  plan-3  C44   0.020
 F78  plan-3  C45   0.020
 F78  plan-3  H41   0.020
 F78  plan-3  H42   0.020
 F78  plan-3  H43   0.020
 F78  plan-3  H44   0.020
 F78  plan-3  H45   0.020
 F78  plan-4  S8    0.020
 F78  plan-4  C5    0.020
 F78  plan-4  C4    0.020
 F78  plan-4  C6    0.020
 F78  plan-4  C3    0.020
 F78  plan-4  C7    0.020
 F78  plan-4  C2    0.020
 F78  plan-4  O1    0.020
 F78  plan-4  H4    0.020
 F78  plan-4  H6    0.020
 F78  plan-4  H3    0.020
 F78  plan-4  H7    0.020
 F78  plan-5  C21   0.020
 F78  plan-5  O22   0.020
 F78  plan-5  C22   0.020
 F78  plan-5  C19   0.020
 F78  plan-5  N20   0.020
 F78  plan-5  HN20  0.020

