# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 15:51:39 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-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]3[C@H]4CO[C@H]5OC[C@@H]3[C@H]5C4
#
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
 8FM  8FM  '(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate'  ligand  81  41  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8FM
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
 8FM  C4   C  CR16  0  -0.218  -5.9575   1.1192  -0.2262
 8FM  C5   C  CR6   0  -0.209  -4.6110   1.0819  -0.5536
 8FM  C6   C  CR16  0  -0.234  -4.1866   0.3703  -1.6752
 8FM  C7   C  CR16  0  -0.329  -5.1033  -0.3250  -2.4346
 8FM  C13  C  CH1   0  -0.258  -4.7853  -0.0499   2.9169
 8FM  C15  C  CH3   0  -0.653  -5.1746  -0.2282   4.3806
 8FM  C17  C  CH1   0   0.042  -0.4232   0.2543   1.2406
 8FM  C21  C  C     0   0.770   2.7313  -0.1409  -0.4700
 8FM  C24  C  CH1   0   0.088   5.0052   0.1518  -1.0412
 8FM  C19  C  CH1   0  -0.098   0.5498  -0.6736   0.5029
 8FM  C12  C  CH2   0  -0.270  -3.4205   0.6346   2.8565
 8FM  C14  C  CH3   0  -0.661  -4.8147  -1.3808   2.1767
 8FM  C16  C  CH2   0  -0.355  -1.8718  -0.1823   1.0393
 8FM  C3   C  CR16  0  -0.371  -6.8835   0.4263  -0.9887
 8FM  C2   C  CR6   0   0.402  -6.4601  -0.3125  -2.0938
 8FM  O39  O  O2    0  -0.460  -7.2738  -1.0230  -2.8814
 8FM  C40  C  CH3   0  -0.441  -8.6593  -1.0520  -2.5847
 8FM  S8   S  S     0   1.379  -3.4248   1.9010   0.4700
 8FM  O9   O  OS    0  -0.653  -2.3292   2.2940  -0.4058
 8FM  O10  O  OS    0  -0.653  -4.1241   2.9105   1.2501
 8FM  N11  N  N     0  -0.584  -2.8330   0.7975   1.5276
 8FM  O18  O  OH1   0  -0.658  -0.0921   0.4145   2.6011
 8FM  N20  N  NH1   0  -0.666   1.8827  -0.1235   0.5792
 8FM  O22  O  O     0  -0.504   2.4245  -0.3686  -1.6203
 8FM  O23  O  O2    0  -0.497   3.9722   0.1639  -0.0703
 8FM  C32  C  CH2   0  -0.557   0.5222  -2.1282   1.0099
 8FM  C33  C  CR16  0  -0.308   2.8217  -3.1110   0.7301
 8FM  C34  C  CR16  0  -0.234   3.7618  -3.8296   0.0039
 8FM  C35  C  CR16  0  -0.270   3.4000  -4.4440  -1.1871
 8FM  C36  C  CR16  0  -0.243   2.0922  -4.3379  -1.6435
 8FM  C37  C  CR16  0  -0.297   1.1588  -3.6111  -0.9184
 8FM  C38  C  CR6   0   0.146   1.5119  -2.9844   0.2736
 8FM  C25  C  CH1   0  -0.356   5.0794   1.4237  -1.9003
 8FM  C26  C  CH2   0  -0.447   6.5307   1.3981  -2.3625
 8FM  C27  C  CH1   0  -0.315   7.2169   1.1248  -1.0373
 8FM  C28  C  CH1   0   0.292   7.0280   2.2325  -0.0001
 8FM  O29  O  O2    0  -0.497   7.2026   1.5847   1.2160
 8FM  C30  C  CH2   0  -0.149   6.5511   0.3143   1.1264
 8FM  C31  C  CH1   0  -0.366   6.4000   0.0096  -0.3705
 8FM  C41  C  CH2   0  -0.153   4.8798   2.6986  -1.1025
 8FM  O42  O  O2    0  -0.502   5.7352   2.7954   0.0196
 8FM  H1   H  HCR6  0   0.283  -6.3075   1.6914   0.6218
 8FM  H2   H  HCR6  0   0.281  -3.1472   0.3631  -1.9748
 8FM  H3   H  HCR6  0   0.278  -4.7769  -0.8772  -3.3064
 8FM  H4   H  HCH1  0   0.226  -5.5245   0.6145   2.4597
 8FM  H5   H  HCH3  0   0.219  -4.4875  -0.9091   4.8886
 8FM  H6   H  HCH3  0   0.229  -5.1626   0.7207   4.9200
 8FM  H7   H  HCH3  0   0.234  -6.1783  -0.6449   4.4691
 8FM  H8   H  HCH1  0   0.258  -0.3067   1.2448   0.7968
 8FM  H9   H  HCH1  0   0.263   4.8609  -0.7020  -1.7074
 8FM  H10  H  HCH1  0   0.269   0.2579  -0.6703  -0.5487
 8FM  H11  H  HCH2  0   0.263  -3.4724   1.6044   3.3520
 8FM  H12  H  HCH2  0   0.247  -2.6995   0.0471   3.4266
 8FM  H13  H  HCH3  0   0.218  -4.1060  -2.0917   2.6094
 8FM  H14  H  HCH3  0   0.237  -5.8073  -1.8291   2.2380
 8FM  H15  H  HCH3  0   0.233  -4.5768  -1.2683   1.1180
 8FM  H16  H  HCH2  0   0.265  -2.0391  -0.3999  -0.0184
 8FM  H17  H  HCH2  0   0.273  -2.0759  -1.1236   1.5543
 8FM  H18  H  HCR6  0   0.293  -7.9258   0.4785  -0.7074
 8FM  H19  H  HCH3  0   0.235  -9.1075  -0.0577  -2.6464
 8FM  H20  H  HCH3  0   0.265  -9.1190  -1.6925  -3.3324
 8FM  H21  H  HCH3  0   0.235  -8.8524  -1.4702  -1.5941
 8FM  H22  H  HOH1  0   0.448  -0.2492  -0.4108   3.0718
 8FM  H23  H  HNH1  0   0.391   2.2760   0.0031   1.5000
 8FM  H24  H  HCH2  0   0.248   0.7457  -2.1539   2.0808
 8FM  H25  H  HCH2  0   0.267  -0.4849  -2.5316   0.8853
 8FM  H26  H  HCR6  0   0.246   3.1106  -2.6421   1.6634
 8FM  H27  H  HCR6  0   0.249   4.7771  -3.9110   0.3707
 8FM  H28  H  HCR6  0   0.251   4.1301  -5.0084  -1.7528
 8FM  H29  H  HCR6  0   0.251   1.7992  -4.8201  -2.5674
 8FM  H30  H  HCR6  0   0.243   0.1420  -3.5274  -1.2852
 8FM  H31  H  HCH1  0   0.261   4.3586   1.4095  -2.7200
 8FM  H32  H  HCH2  0   0.255   6.7219   0.5890  -3.0715
 8FM  H33  H  HCH2  0   0.249   6.8430   2.3313  -2.8364
 8FM  H34  H  HCH1  0   0.264   8.2804   0.8961  -1.1203
 8FM  H35  H  HCH1  0   0.233   7.7764   3.0285  -0.0730
 8FM  H36  H  HCH2  0   0.227   7.1953  -0.4227   1.6083
 8FM  H37  H  HCH2  0   0.227   5.6030   0.3265   1.6670
 8FM  H38  H  HCH1  0   0.276   6.7995  -0.9802  -0.5907
 8FM  H39  H  HCH2  0   0.216   5.0246   3.5509  -1.7790
 8FM  H40  H  HCH2  0   0.234   3.8615   2.7745  -0.7150

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
 8FM  C35  C36  aromatic  1.389  0.020  1.389
 8FM  C35  C34  aromatic  1.388  0.020  1.388
 8FM  C36  C37  aromatic  1.388  0.020  1.388
 8FM  C34  C33  aromatic  1.388  0.020  1.388
 8FM  C37  C38  aromatic  1.392  0.020  1.392
 8FM  C33  C38  aromatic  1.393  0.020  1.393
 8FM  C7   C2   aromatic  1.399  0.020  1.399
 8FM  C7   C6   aromatic  1.379  0.020  1.379
 8FM  O39  C2   single    1.337  0.020  1.337
 8FM  O39  C40  single    1.417  0.020  1.417
 8FM  C38  C32  single    1.502  0.020  1.502
 8FM  O9   S8   double    1.457  0.020  1.457
 8FM  C2   C3   aromatic  1.395  0.020  1.395
 8FM  C6   C5   aromatic  1.394  0.020  1.394
 8FM  C3   C4   aromatic  1.385  0.020  1.385
 8FM  C5   C4   aromatic  1.386  0.020  1.386
 8FM  C5   S8   single    1.768  0.020  1.768
 8FM  C32  C19  single    1.541  0.020  1.541
 8FM  S8   O10  double    1.455  0.020  1.455
 8FM  S8   N11  single    1.639  0.020  1.639
 8FM  C19  N20  single    1.444  0.020  1.444
 8FM  C19  C17  single    1.534  0.020  1.534
 8FM  C31  C30  single    1.535  0.020  1.535
 8FM  C31  C27  single    1.535  0.020  1.535
 8FM  C31  C24  single    1.554  0.020  1.554
 8FM  C30  O29  single    1.430  0.020  1.430
 8FM  O22  C21  double    1.212  0.020  1.212
 8FM  N11  C16  single    1.457  0.020  1.457
 8FM  N11  C12  single    1.462  0.020  1.462
 8FM  C16  C17  single    1.526  0.020  1.526
 8FM  N20  C21  single    1.350  0.020  1.350
 8FM  C27  C28  single    1.529  0.020  1.529
 8FM  C27  C26  single    1.517  0.020  1.517
 8FM  C21  O23  single    1.339  0.020  1.339
 8FM  C24  O23  single    1.418  0.020  1.418
 8FM  C24  C25  single    1.537  0.020  1.537
 8FM  C17  O18  single    1.409  0.020  1.409
 8FM  O29  C28  single    1.389  0.020  1.389
 8FM  C12  C13  single    1.528  0.020  1.528
 8FM  C28  O42  single    1.410  0.020  1.410
 8FM  C26  C25  single    1.523  0.020  1.523
 8FM  C25  C41  single    1.517  0.020  1.517
 8FM  C13  C14  single    1.523  0.020  1.523
 8FM  C13  C15  single    1.525  0.020  1.525
 8FM  O42  C41  single    1.414  0.020  1.414
 8FM  C4   H1   single    0.930  0.020  1.080
 8FM  C6   H2   single    0.930  0.020  1.080
 8FM  C7   H3   single    0.930  0.020  1.080
 8FM  C13  H4   single    0.970  0.020  1.090
 8FM  C15  H5   single    0.970  0.020  1.090
 8FM  C15  H6   single    0.970  0.020  1.090
 8FM  C15  H7   single    0.970  0.020  1.090
 8FM  C17  H8   single    0.970  0.020  1.090
 8FM  C24  H9   single    0.970  0.020  1.090
 8FM  C19  H10  single    0.970  0.020  1.090
 8FM  C12  H11  single    0.970  0.020  1.090
 8FM  C12  H12  single    0.970  0.020  1.090
 8FM  C14  H13  single    0.970  0.020  1.090
 8FM  C14  H14  single    0.970  0.020  1.090
 8FM  C14  H15  single    0.970  0.020  1.090
 8FM  C16  H16  single    0.970  0.020  1.090
 8FM  C16  H17  single    0.970  0.020  1.090
 8FM  C3   H18  single    0.930  0.020  1.080
 8FM  C40  H19  single    0.970  0.020  1.090
 8FM  C40  H20  single    0.970  0.020  1.090
 8FM  C40  H21  single    0.970  0.020  1.090
 8FM  O18  H22  single    0.850  0.020  0.980
 8FM  N20  H23  single    0.860  0.020  1.020
 8FM  C32  H24  single    0.970  0.020  1.090
 8FM  C32  H25  single    0.970  0.020  1.090
 8FM  C33  H26  single    0.930  0.020  1.080
 8FM  C34  H27  single    0.930  0.020  1.080
 8FM  C35  H28  single    0.930  0.020  1.080
 8FM  C36  H29  single    0.930  0.020  1.080
 8FM  C37  H30  single    0.930  0.020  1.080
 8FM  C25  H31  single    0.970  0.020  1.090
 8FM  C26  H32  single    0.970  0.020  1.090
 8FM  C26  H33  single    0.970  0.020  1.090
 8FM  C27  H34  single    0.970  0.020  1.090
 8FM  C28  H35  single    0.970  0.020  1.090
 8FM  C30  H36  single    0.970  0.020  1.090
 8FM  C30  H37  single    0.970  0.020  1.090
 8FM  C31  H38  single    0.970  0.020  1.090
 8FM  C41  H39  single    0.970  0.020  1.090
 8FM  C41  H40  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
 8FM  H1   C4   C3   118.69  3.000
 8FM  H1   C4   C5   120.92  3.000
 8FM  C3   C4   C5   120.39  3.000
 8FM  S8   C5   C6   119.86  3.000
 8FM  S8   C5   C4   120.16  3.000
 8FM  C6   C5   C4   119.96  3.000
 8FM  H2   C6   C7   118.88  3.000
 8FM  H2   C6   C5   121.24  3.000
 8FM  C7   C6   C5   119.87  3.000
 8FM  H3   C7   C2   119.56  3.000
 8FM  H3   C7   C6   120.03  3.000
 8FM  C2   C7   C6   120.41  3.000
 8FM  H4   C13  C14  108.33  3.000
 8FM  H4   C13  C12  108.35  3.000
 8FM  C14  C13  C12  112.92  3.000
 8FM  H4   C13  C15  107.44  3.000
 8FM  C14  C13  C15  111.06  3.000
 8FM  C12  C13  C15  108.56  3.000
 8FM  H7   C15  H6   107.59  3.000
 8FM  H7   C15  H5   107.64  3.000
 8FM  H6   C15  H5   107.76  3.000
 8FM  H7   C15  C13  110.95  3.000
 8FM  H6   C15  C13  111.71  3.000
 8FM  H5   C15  C13  111.01  3.000
 8FM  H8   C17  O18  105.32  3.000
 8FM  H8   C17  C16  107.90  3.000
 8FM  O18  C17  C16  112.51  3.000
 8FM  H8   C17  C19  106.60  3.000
 8FM  O18  C17  C19  112.58  3.000
 8FM  C16  C17  C19  111.44  3.000
 8FM  O23  C21  O22  124.11  3.000
 8FM  O23  C21  N20  110.35  3.000
 8FM  O22  C21  N20  125.53  3.000
 8FM  H9   C24  C31  108.07  3.000
 8FM  H9   C24  C25  108.20  3.000
 8FM  C31  C24  C25  105.88  3.000
 8FM  H9   C24  O23  109.15  3.000
 8FM  C25  C24  O23  114.27  3.000
 8FM  C31  C24  O23  111.05  3.000
 8FM  H10  C19  C32  108.37  3.000
 8FM  H10  C19  N20  107.26  3.000
 8FM  C32  C19  N20  111.03  3.000
 8FM  H10  C19  C17  106.98  3.000
 8FM  N20  C19  C17  109.25  3.000
 8FM  C32  C19  C17  113.68  3.000
 8FM  H12  C12  H11  105.84  3.000
 8FM  H12  C12  N11  105.63  3.000
 8FM  H11  C12  N11  109.45  3.000
 8FM  H12  C12  C13  109.18  3.000
 8FM  H11  C12  C13  109.75  3.000
 8FM  N11  C12  C13  116.41  3.000
 8FM  H15  C14  H14  107.18  3.000
 8FM  H15  C14  H13  108.05  3.000
 8FM  H14  C14  H13  107.48  3.000
 8FM  H15  C14  C13  112.17  3.000
 8FM  H14  C14  C13  110.45  3.000
 8FM  H13  C14  C13  111.31  3.000
 8FM  H17  C16  H16  104.85  3.000
 8FM  H17  C16  N11  107.36  3.000
 8FM  H16  C16  N11  110.94  3.000
 8FM  H17  C16  C17  111.21  3.000
 8FM  H16  C16  C17  109.27  3.000
 8FM  N11  C16  C17  112.93  3.000
 8FM  H18  C3   C2   121.63  3.000
 8FM  H18  C3   C4   118.50  3.000
 8FM  C2   C3   C4   119.86  3.000
 8FM  O39  C2   C3   124.28  3.000
 8FM  C3   C2   C7   119.48  3.000
 8FM  O39  C2   C7   116.23  3.000
 8FM  C40  O39  C2   118.86  3.000
 8FM  H21  C40  H20  108.88  3.000
 8FM  H21  C40  H19  109.09  3.000
 8FM  H20  C40  H19  108.91  3.000
 8FM  H21  C40  O39  111.74  3.000
 8FM  H20  C40  O39  106.35  3.000
 8FM  H19  C40  O39  111.76  3.000
 8FM  N11  S8   O10  107.14  3.000
 8FM  N11  S8   O9   107.34  3.000
 8FM  O10  S8   O9   119.78  3.000
 8FM  N11  S8   C5   107.69  3.000
 8FM  O10  S8   C5   108.02  3.000
 8FM  O9   S8   C5   106.35  3.000
 8FM  S8   N11  C16  118.34  3.000
 8FM  C16  N11  C12  119.65  3.000
 8FM  S8   N11  C12  121.10  3.000
 8FM  H22  O18  C17  109.64  3.000
 8FM  H23  N20  C19  117.11  3.000
 8FM  H23  N20  C21  117.77  3.000
 8FM  C19  N20  C21  122.30  3.000
 8FM  C24  O23  C21  117.96  3.000
 8FM  H25  C32  H24  106.94  3.000
 8FM  H25  C32  C38  109.96  3.000
 8FM  H24  C32  C38  109.38  3.000
 8FM  H25  C32  C19  109.13  3.000
 8FM  H24  C32  C19  109.91  3.000
 8FM  C38  C32  C19  111.42  3.000
 8FM  H26  C33  C38  119.58  3.000
 8FM  H26  C33  C34  119.60  3.000
 8FM  C38  C33  C34  120.83  3.000
 8FM  H27  C34  C35  120.12  3.000
 8FM  H27  C34  C33  119.79  3.000
 8FM  C35  C34  C33  120.09  3.000
 8FM  H28  C35  C36  120.21  3.000
 8FM  H28  C35  C34  120.22  3.000
 8FM  C36  C35  C34  119.57  3.000
 8FM  H29  C36  C37  119.81  3.000
 8FM  H29  C36  C35  120.08  3.000
 8FM  C37  C36  C35  120.11  3.000
 8FM  H30  C37  C38  119.53  3.000
 8FM  H30  C37  C36  119.64  3.000
 8FM  C38  C37  C36  120.83  3.000
 8FM  C37  C38  C33  118.57  3.000
 8FM  C33  C38  C32  120.73  3.000
 8FM  C37  C38  C32  120.62  3.000
 8FM  H31  C25  C41  108.60  3.000
 8FM  H31  C25  C26  113.64  3.000
 8FM  C41  C25  C26  107.40  3.000
 8FM  H31  C25  C24  112.16  3.000
 8FM  C41  C25  C24  113.28  3.000
 8FM  C26  C25  C24  101.64  3.000
 8FM  H33  C26  H32  107.53  3.000
 8FM  H33  C26  C27  113.80  3.000
 8FM  H32  C26  C27  110.75  3.000
 8FM  H33  C26  C25  112.94  3.000
 8FM  H32  C26  C25  112.09  3.000
 8FM  C27  C26  C25   99.72  3.000
 8FM  H34  C27  C31  113.55  3.000
 8FM  H34  C27  C28  108.90  3.000
 8FM  C31  C27  C28   99.55  3.000
 8FM  H34  C27  C26  114.34  3.000
 8FM  C28  C27  C26  113.96  3.000
 8FM  C31  C27  C26  105.64  3.000
 8FM  H35  C28  O42  109.71  3.000
 8FM  H35  C28  O29  108.14  3.000
 8FM  O42  C28  O29  106.81  3.000
 8FM  H35  C28  C27  113.39  3.000
 8FM  O42  C28  C27  114.32  3.000
 8FM  O29  C28  C27  103.92  3.000
 8FM  C30  O29  C28  107.59  3.000
 8FM  H37  C30  H36  107.55  3.000
 8FM  H37  C30  C31  113.56  3.000
 8FM  H36  C30  C31  110.78  3.000
 8FM  H37  C30  O29  110.77  3.000
 8FM  H36  C30  O29  107.66  3.000
 8FM  C31  C30  O29  106.39  3.000
 8FM  H38  C31  C30  109.96  3.000
 8FM  H38  C31  C27  112.14  3.000
 8FM  C30  C31  C27  103.12  3.000
 8FM  H38  C31  C24  108.96  3.000
 8FM  C27  C31  C24  102.93  3.000
 8FM  C30  C31  C24  119.41  3.000
 8FM  H40  C41  H39  106.72  3.000
 8FM  H40  C41  O42  106.12  3.000
 8FM  H39  C41  O42  110.85  3.000
 8FM  H40  C41  C25  111.57  3.000
 8FM  H39  C41  C25  108.12  3.000
 8FM  O42  C41  C25  113.28  3.000
 8FM  C41  O42  C28  121.07  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
 8FM  CONST_01  C7   C2   C3   C4      0.00   0.0  0
 8FM  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 8FM  CONST_03  C2   C7   C6   C5      0.00   0.0  0
 8FM  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 8FM  CONST_05  C3   C2   C7   C6      0.00   0.0  0
 8FM  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 8FM  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 8FM  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 8FM  CONST_09  C37  C36  C35  C34     0.00   0.0  0
 8FM  CONST_10  C37  C38  C33  C34     0.00   0.0  0
 8FM  CONST_11  C38  C37  C36  C35     0.00   0.0  0
 8FM  CONST_12  C38  C33  C34  C35     0.00   0.0  0
 8FM  CONST_13  O39  C2   C3   C4    180.00   0.0  0
 8FM  CONST_14  O39  C2   C7   C6    180.00   0.0  0
 8FM  CONST_15  S8   C5   C6   C7    180.00   0.0  0
 8FM  CONST_16  S8   C5   C4   C3    180.00   0.0  0
 8FM  CONST_17  C36  C37  C38  C32   180.00   0.0  0
 8FM  CONST_18  C34  C33  C38  C32   180.00   0.0  0
 8FM  CONST_19  H2   C6   C5   C4    180.00   0.0  0
 8FM  CONST_20  H3   C7   C6   C5    180.00   0.0  0
 8FM  CONST_21  H18  C3   C4   C5    180.00   0.0  0
 8FM  CONST_22  H1   C4   C5   C6    180.00   0.0  0
 8FM  CONST_23  H28  C35  C34  C33   180.00   0.0  0
 8FM  CONST_24  H30  C37  C38  C33   180.00   0.0  0
 8FM  CONST_25  H29  C36  C35  C34   180.00   0.0  0
 8FM  CONST_26  H26  C33  C34  C35   180.00   0.0  0
 8FM  CONST_27  H27  C34  C35  C36   180.00   0.0  0
 8FM  Var_01    C31  C30  O29  C28    20.09  30.0  1
 8FM  Var_02    H39  C41  O42  C28   -89.76  30.0  3
 8FM  Var_03    O9   S8   C5   C4   -150.75  30.0  2
 8FM  Var_04    C37  C38  C32  C19   -87.27  30.0  1
 8FM  Var_05    C16  N11  S8   C5     75.69  30.0  3
 8FM  Var_06    O22  C21  O23  C24    -3.42  30.0  1
 8FM  Var_07    H19  C40  O39  C2     62.18  30.0  3
 8FM  Var_08    S8   N11  C12  C13    72.93  30.0  1
 8FM  Var_09    N11  C12  C13  C15   175.44  30.0  1
 8FM  Var_10    H13  C14  C13  C15   -61.04  30.0  3
 8FM  Var_11    H5   C15  C13  C12   -64.69  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
 8FM  chir_01  C17  C19  C16  O18  negativ
 8FM  chir_02  C24  C31  O23  C25  negativ
 8FM  chir_03  C19  N20  C32  C17  negativ
 8FM  chir_04  C25  C24  C26  C41  positiv
 8FM  chir_05  C27  C31  C28  C26  positiv
 8FM  chir_06  C28  O42  O29  C27  negativ
 8FM  chir_07  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
 8FM  plan-1  C4   0.020
 8FM  plan-1  C5   0.020
 8FM  plan-1  C6   0.020
 8FM  plan-1  C7   0.020
 8FM  plan-1  C3   0.020
 8FM  plan-1  C2   0.020
 8FM  plan-1  O39  0.020
 8FM  plan-1  S8   0.020
 8FM  plan-1  H1   0.020
 8FM  plan-1  H2   0.020
 8FM  plan-1  H3   0.020
 8FM  plan-1  H18  0.020
 8FM  plan-2  C32  0.020
 8FM  plan-2  C33  0.020
 8FM  plan-2  C34  0.020
 8FM  plan-2  C35  0.020
 8FM  plan-2  C36  0.020
 8FM  plan-2  C37  0.020
 8FM  plan-2  C38  0.020
 8FM  plan-2  H26  0.020
 8FM  plan-2  H27  0.020
 8FM  plan-2  H28  0.020
 8FM  plan-2  H29  0.020
 8FM  plan-2  H30  0.020
 8FM  plan-3  C21  0.020
 8FM  plan-3  N20  0.020
 8FM  plan-3  O22  0.020
 8FM  plan-3  O23  0.020

