# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 08:56:40 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: (3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-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: CO[C@H]1CO[C@@H]2OCC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12
#
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
 5B7  5B7  '(3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate'  ligand  84  42  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5B7
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
 5B7  C2   C  CR6   0   0.402   7.0658  -1.3465   1.5181
 5B7  C3   C  CR16  0  -0.375   7.4186  -0.1066   0.9851
 5B7  C4   C  CR16  0  -0.223   6.4412   0.8463   0.7478
 5B7  C5   C  CR6   0  -0.203   5.1130   0.5740   1.0354
 5B7  C6   C  CR16  0  -0.233   4.7586  -0.6537   1.5931
 5B7  C7   C  CR16  0  -0.328   5.7258  -1.6079   1.8248
 5B7  S8   S  S     0   1.378   3.8661   1.7782   0.6920
 5B7  O9   O  OS    0  -0.654   2.8464   1.6250   1.7212
 5B7  O10  O  OS    0  -0.653   4.5301   3.0613   0.5181
 5B7  N11  N  N     0  -0.584   3.1703   1.3941  -0.7411
 5B7  C12  C  CH2   0  -0.272   3.6961   1.9383  -1.9927
 5B7  C13  C  CH1   0  -0.258   5.0070   1.3340  -2.4926
 5B7  C14  C  CH3   0  -0.662   4.9311  -0.1793  -2.6491
 5B7  C15  C  CH3   0  -0.653   5.3773   2.0030  -3.8121
 5B7  C16  C  CH2   0  -0.351   2.1644   0.3411  -0.7736
 5B7  C17  C  CH1   0   0.037   0.7416   0.8748  -0.6244
 5B7  O18  O  OH1   0  -0.657   0.3946   1.7670  -1.6590
 5B7  C19  C  CH1   0  -0.098  -0.2704  -0.2694  -0.4738
 5B7  N20  N  NH1   0  -0.664  -1.5754   0.2872  -0.2034
 5B7  C21  C  C     0   0.771  -2.4434  -0.2930   0.6531
 5B7  O22  O  O     0  -0.508  -2.1632  -1.1458   1.4682
 5B7  O23  O  O2    0  -0.487  -3.6625   0.2341   0.4995
 5B7  C24  C  CH1   0   0.047  -4.7340  -0.2956   1.2759
 5B7  C25  C  CH2   0  -0.494  -4.8029   0.3258   2.6593
 5B7  O26  O  O2    0  -0.491  -7.2183   0.2505   2.5873
 5B7  C27  C  CR15  0   0.283  -7.2773  -0.3225   1.3053
 5B7  O28  O  O     0  -0.493  -8.2872   0.3193   0.6115
 5B7  C29  C  CH2   0  -0.197  -7.7707   1.5616   0.1425
 5B7  C30  C  CR15  0   0.038  -6.2469   1.3715  -0.0272
 5B7  C31  C  CR15  0  -0.376  -6.0128  -0.0514   0.4899
 5B7  C32  C  CH2   0  -0.556  -0.3124  -1.2158  -1.6905
 5B7  C33  C  CR16  0  -0.307  -2.6728  -2.0441  -1.9750
 5B7  C34  C  CR16  0  -0.235  -3.6720  -2.9818  -1.7510
 5B7  C35  C  CR16  0  -0.270  -3.3792  -4.1680  -1.0918
 5B7  C36  C  CR16  0  -0.243  -2.0794  -4.4121  -0.6668
 5B7  C37  C  CR16  0  -0.294  -1.0866  -3.4681  -0.8857
 5B7  C38  C  CR6   0   0.144  -1.3704  -2.2701  -1.5359
 5B7  O39  O  O2    0  -0.460   7.9340  -2.3298   1.7764
 5B7  C40  C  CH3   0  -0.441   9.3069  -2.1193   1.4946
 5B7  O41  O  O2    0  -0.481  -5.8163   1.4487  -1.3608
 5B7  C42  C  CH3   0  -0.407  -5.7423   2.7654  -1.8446
 5B7  C44  C  CH2   0  -0.202  -6.0827  -0.1371   3.3330
 5B7  H1   H  HCR6  0   0.293   8.4454   0.1402   0.7546
 5B7  H2   H  HCR6  0   0.287   6.7352   1.8041   0.3416
 5B7  H3   H  HCR6  0   0.280   3.7349  -0.8712   1.8650
 5B7  H4   H  HCR6  0   0.278   5.4524  -2.5620   2.2566
 5B7  H5   H  HCH2  0   0.247   2.9186   1.7777  -2.7415
 5B7  H6   H  HCH2  0   0.263   3.7990   3.0191  -1.8976
 5B7  H7   H  HCH1  0   0.230   5.7945   1.5641  -1.7690
 5B7  H8   H  HCH3  0   0.217   4.1672  -0.4615  -3.3782
 5B7  H9   H  HCH3  0   0.237   5.8845  -0.5794  -2.9965
 5B7  H10  H  HCH3  0   0.232   4.6979  -0.6801  -1.7086
 5B7  H11  H  HCH3  0   0.230   5.4708   3.0848  -3.7024
 5B7  H12  H  HCH3  0   0.234   6.3280   1.6251  -4.1898
 5B7  H13  H  HCH3  0   0.218   4.6179   1.8103  -4.5740
 5B7  H14  H  HCH2  0   0.271   2.2790  -0.1931  -1.7188
 5B7  H15  H  HCH2  0   0.267   2.3504  -0.4084  -0.0012
 5B7  H16  H  HCH1  0   0.259   0.6942   1.4638   0.2937
 5B7  H17  H  HOH1  0   0.448   0.4644   1.3180  -2.5084
 5B7  H18  H  HCH1  0   0.269   0.0263  -0.8452   0.4043
 5B7  H19  H  HNH1  0   0.389  -1.9555   0.9174  -0.8939
 5B7  H20  H  HCH1  0   0.251  -4.6022  -1.3767   1.3851
 5B7  H21  H  HCH2  0   0.257  -3.9452   0.0193   3.2594
 5B7  H22  H  HCH2  0   0.241  -4.7891   1.4173   2.5960
 5B7  H23  H  HCR5  0   0.243  -7.5212  -1.3912   1.3753
 5B7  H24  H  HCH2  0   0.236  -8.2613   1.7993  -0.8035
 5B7  H25  H  HCH2  0   0.227  -7.9959   2.3619   0.8526
 5B7  H26  H  HCR5  0   0.230  -5.7124   2.1174   0.5772
 5B7  H27  H  HCR5  0   0.275  -6.0320  -0.7247  -0.3736
 5B7  H28  H  HCH2  0   0.246  -0.5048  -0.6403  -2.6011
 5B7  H29  H  HCH2  0   0.266   0.6645  -1.6886  -1.8124
 5B7  H31  H  HCR6  0   0.249  -4.6805  -2.7843  -2.0921
 5B7  H32  H  HCR6  0   0.251  -4.1569  -4.9001  -0.9165
 5B7  H33  H  HCR6  0   0.251  -1.8382  -5.3383  -0.1604
 5B7  H34  H  HCR6  0   0.244  -0.0769  -3.6644  -0.5432
 5B7  H35  H  HCH3  0   0.235   9.4764  -1.9258   0.4331
 5B7  H36  H  HCH3  0   0.235   9.7170  -1.2920   2.0781
 5B7  H37  H  HCH3  0   0.265   9.8211  -3.0352   1.7729
 5B7  H38  H  HCH3  0   0.205  -6.7182   3.2656  -1.8648
 5B7  H39  H  HCH3  0   0.207  -5.0607   3.3823  -1.2466
 5B7  H40  H  HCH3  0   0.235  -5.3636   2.7249  -2.8653
 5B7  H41  H  HCH2  0   0.212  -6.0613  -1.2275   3.4715
 5B7  H42  H  HCH2  0   0.254  -6.1860   0.3115   4.3207
 5B7  H30  H  HCR6  0   0.246  -2.9127  -1.1246  -2.4962

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
 5B7  C35  C36  aromatic  1.389  0.020  1.389
 5B7  C35  C34  aromatic  1.388  0.020  1.388
 5B7  C36  C37  aromatic  1.387  0.020  1.387
 5B7  C34  C33  aromatic  1.388  0.020  1.388
 5B7  C37  C38  aromatic  1.392  0.020  1.392
 5B7  C33  C38  aromatic  1.393  0.020  1.393
 5B7  C42  O41  single    1.405  0.020  1.405
 5B7  O39  C2   single    1.337  0.020  1.337
 5B7  O39  C40  single    1.417  0.020  1.417
 5B7  C3   C2   aromatic  1.395  0.020  1.395
 5B7  C3   C4   aromatic  1.386  0.020  1.386
 5B7  C38  C32  single    1.502  0.020  1.502
 5B7  O9   S8   double    1.457  0.020  1.457
 5B7  C2   C7   aromatic  1.399  0.020  1.399
 5B7  C4   C5   aromatic  1.386  0.020  1.386
 5B7  C7   C6   aromatic  1.378  0.020  1.378
 5B7  C5   C6   aromatic  1.394  0.020  1.394
 5B7  C5   S8   single    1.767  0.020  1.767
 5B7  C32  C19  single    1.542  0.020  1.542
 5B7  S8   O10  double    1.455  0.020  1.455
 5B7  S8   N11  single    1.639  0.020  1.639
 5B7  O41  C30  single    1.403  0.020  1.403
 5B7  C30  C29  single    1.545  0.020  1.545
 5B7  C30  C31  single    1.532  0.020  1.532
 5B7  C19  N20  single    1.444  0.020  1.444
 5B7  C19  C17  single    1.535  0.020  1.535
 5B7  C29  O28  single    1.425  0.020  1.425
 5B7  N11  C16  single    1.457  0.020  1.457
 5B7  N11  C12  single    1.463  0.020  1.463
 5B7  C16  C17  single    1.527  0.020  1.527
 5B7  O22  C21  double    1.212  0.020  1.212
 5B7  N20  C21  single    1.351  0.020  1.351
 5B7  C21  O23  single    1.337  0.020  1.337
 5B7  C31  C24  single    1.521  0.020  1.521
 5B7  C31  C27  single    1.529  0.020  1.529
 5B7  C17  O18  single    1.410  0.020  1.410
 5B7  O23  C24  single    1.425  0.020  1.425
 5B7  C24  C25  single    1.518  0.020  1.518
 5B7  O28  C27  single    1.383  0.020  1.383
 5B7  C12  C13  single    1.528  0.020  1.528
 5B7  C27  O26  single    1.406  0.020  1.406
 5B7  C14  C13  single    1.523  0.020  1.523
 5B7  C13  C15  single    1.525  0.020  1.525
 5B7  C25  C44  single    1.519  0.020  1.519
 5B7  O26  C44  single    1.413  0.020  1.413
 5B7  C3   H1   single    0.930  0.020  1.080
 5B7  C4   H2   single    0.930  0.020  1.080
 5B7  C6   H3   single    0.930  0.020  1.080
 5B7  C7   H4   single    0.930  0.020  1.080
 5B7  C12  H5   single    0.970  0.020  1.090
 5B7  C12  H6   single    0.970  0.020  1.090
 5B7  C13  H7   single    0.970  0.020  1.090
 5B7  C14  H8   single    0.970  0.020  1.090
 5B7  C14  H9   single    0.970  0.020  1.090
 5B7  C14  H10  single    0.970  0.020  1.090
 5B7  C15  H11  single    0.970  0.020  1.090
 5B7  C15  H12  single    0.970  0.020  1.090
 5B7  C15  H13  single    0.970  0.020  1.090
 5B7  C16  H14  single    0.970  0.020  1.090
 5B7  C16  H15  single    0.970  0.020  1.090
 5B7  C17  H16  single    0.970  0.020  1.090
 5B7  O18  H17  single    0.850  0.020  0.980
 5B7  C19  H18  single    0.970  0.020  1.090
 5B7  N20  H19  single    0.890  0.020  1.040
 5B7  C24  H20  single    0.970  0.020  1.090
 5B7  C25  H21  single    0.970  0.020  1.090
 5B7  C25  H22  single    0.970  0.020  1.090
 5B7  C27  H23  single    0.970  0.020  1.090
 5B7  C29  H24  single    0.970  0.020  1.090
 5B7  C29  H25  single    0.970  0.020  1.090
 5B7  C30  H26  single    0.970  0.020  1.090
 5B7  C31  H27  single    0.970  0.020  1.090
 5B7  C32  H28  single    0.970  0.020  1.090
 5B7  C32  H29  single    0.970  0.020  1.090
 5B7  C33  H30  single    0.930  0.020  1.080
 5B7  C34  H31  single    0.930  0.020  1.080
 5B7  C35  H32  single    0.930  0.020  1.080
 5B7  C36  H33  single    0.930  0.020  1.080
 5B7  C37  H34  single    0.930  0.020  1.080
 5B7  C40  H35  single    0.970  0.020  1.090
 5B7  C40  H36  single    0.970  0.020  1.090
 5B7  C40  H37  single    0.970  0.020  1.090
 5B7  C42  H38  single    0.970  0.020  1.090
 5B7  C42  H39  single    0.970  0.020  1.090
 5B7  C42  H40  single    0.970  0.020  1.090
 5B7  C44  H41  single    0.970  0.020  1.090
 5B7  C44  H42  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
 5B7  O39  C2   C7   116.24  3.000
 5B7  C7   C2   C3   119.48  3.000
 5B7  O39  C2   C3   124.28  3.000
 5B7  H1   C3   C4   118.46  3.000
 5B7  H1   C3   C2   121.65  3.000
 5B7  C4   C3   C2   119.88  3.000
 5B7  H2   C4   C5   120.84  3.000
 5B7  H2   C4   C3   118.80  3.000
 5B7  C5   C4   C3   120.36  3.000
 5B7  S8   C5   C6   119.90  3.000
 5B7  S8   C5   C4   120.13  3.000
 5B7  C6   C5   C4   119.97  3.000
 5B7  H3   C6   C7   118.87  3.000
 5B7  H3   C6   C5   121.22  3.000
 5B7  C7   C6   C5   119.90  3.000
 5B7  H4   C7   C6   120.01  3.000
 5B7  H4   C7   C2   119.61  3.000
 5B7  C6   C7   C2   120.38  3.000
 5B7  N11  S8   O10  107.21  3.000
 5B7  N11  S8   O9   107.21  3.000
 5B7  O10  S8   O9   119.77  3.000
 5B7  N11  S8   C5   108.05  3.000
 5B7  O10  S8   C5   107.59  3.000
 5B7  O9   S8   C5   106.55  3.000
 5B7  C16  N11  C12  119.87  3.000
 5B7  C12  N11  S8   120.57  3.000
 5B7  C16  N11  S8   118.83  3.000
 5B7  H6   C12  H5   105.84  3.000
 5B7  H6   C12  C13  109.87  3.000
 5B7  H5   C12  C13  109.19  3.000
 5B7  H6   C12  N11  109.17  3.000
 5B7  H5   C12  N11  106.04  3.000
 5B7  C13  C12  N11  116.19  3.000
 5B7  H7   C13  C15  107.77  3.000
 5B7  H7   C13  C14  108.23  3.000
 5B7  C15  C13  C14  111.04  3.000
 5B7  H7   C13  C12  108.54  3.000
 5B7  C15  C13  C12  108.54  3.000
 5B7  C14  C13  C12  112.57  3.000
 5B7  H10  C14  H9   107.04  3.000
 5B7  H10  C14  H8   107.89  3.000
 5B7  H9   C14  H8   107.68  3.000
 5B7  H10  C14  C13  112.23  3.000
 5B7  H9   C14  C13  110.70  3.000
 5B7  H8   C14  C13  111.09  3.000
 5B7  H13  C15  H12  107.66  3.000
 5B7  H13  C15  H11  107.72  3.000
 5B7  H12  C15  H11  107.68  3.000
 5B7  H13  C15  C13  110.92  3.000
 5B7  H12  C15  C13  111.06  3.000
 5B7  H11  C15  C13  111.63  3.000
 5B7  H15  C16  H14  104.99  3.000
 5B7  H15  C16  C17  109.23  3.000
 5B7  H14  C16  C17  110.70  3.000
 5B7  H15  C16  N11  111.27  3.000
 5B7  H14  C16  N11  107.49  3.000
 5B7  C17  C16  N11  112.87  3.000
 5B7  H16  C17  C19  106.92  3.000
 5B7  H16  C17  O18  105.37  3.000
 5B7  C19  C17  O18  112.43  3.000
 5B7  H16  C17  C16  108.13  3.000
 5B7  O18  C17  C16  112.27  3.000
 5B7  C19  C17  C16  111.31  3.000
 5B7  H17  O18  C17  109.53  3.000
 5B7  H18  C19  C32  108.57  3.000
 5B7  H18  C19  N20  107.36  3.000
 5B7  C32  C19  N20  111.08  3.000
 5B7  H18  C19  C17  107.04  3.000
 5B7  N20  C19  C17  109.08  3.000
 5B7  C32  C19  C17  113.46  3.000
 5B7  H19  N20  C21  117.40  3.000
 5B7  H19  N20  C19  116.93  3.000
 5B7  C21  N20  C19  122.27  3.000
 5B7  O23  C21  O22  124.42  3.000
 5B7  O23  C21  N20  110.11  3.000
 5B7  O22  C21  N20  125.45  3.000
 5B7  C24  O23  C21  118.45  3.000
 5B7  H20  C24  C31  108.15  3.000
 5B7  H20  C24  C25  108.59  3.000
 5B7  C31  C24  C25  111.54  3.000
 5B7  H20  C24  O23  109.32  3.000
 5B7  C25  C24  O23  112.23  3.000
 5B7  C31  C24  O23  106.92  3.000
 5B7  H22  C25  H21  107.60  3.000
 5B7  H22  C25  C44  109.92  3.000
 5B7  H21  C25  C44  109.45  3.000
 5B7  H22  C25  C24  110.81  3.000
 5B7  H21  C25  C24  110.53  3.000
 5B7  C44  C25  C24  108.53  3.000
 5B7  C44  O26  C27  113.79  3.000
 5B7  H23  C27  C31  112.97  3.000
 5B7  H23  C27  O28  108.74  3.000
 5B7  C31  C27  O28  104.72  3.000
 5B7  H23  C27  O26  110.35  3.000
 5B7  O28  C27  O26  107.40  3.000
 5B7  C31  C27  O26  112.30  3.000
 5B7  C29  O28  C27  107.76  3.000
 5B7  H25  C29  H24  108.11  3.000
 5B7  H25  C29  C30  111.38  3.000
 5B7  H24  C29  C30  112.02  3.000
 5B7  H25  C29  O28  110.47  3.000
 5B7  H24  C29  O28  108.19  3.000
 5B7  C30  C29  O28  106.64  3.000
 5B7  H26  C30  O41  109.64  3.000
 5B7  H26  C30  C31  111.75  3.000
 5B7  O41  C30  C31  108.96  3.000
 5B7  H26  C30  C29  109.62  3.000
 5B7  C31  C30  C29  103.18  3.000
 5B7  O41  C30  C29  113.59  3.000
 5B7  H27  C31  C30  107.59  3.000
 5B7  H27  C31  C27  107.28  3.000
 5B7  C30  C31  C27  102.61  3.000
 5B7  H27  C31  C24  108.88  3.000
 5B7  C27  C31  C24  113.04  3.000
 5B7  C30  C31  C24  116.87  3.000
 5B7  H29  C32  H28  106.98  3.000
 5B7  H29  C32  C38  109.74  3.000
 5B7  H28  C32  C38  109.33  3.000
 5B7  H29  C32  C19  109.23  3.000
 5B7  H28  C32  C19  109.79  3.000
 5B7  C38  C32  C19  111.65  3.000
 5B7  H30  C33  C38  119.74  3.000
 5B7  H30  C33  C34  119.43  3.000
 5B7  C38  C33  C34  120.83  3.000
 5B7  H31  C34  C35  120.12  3.000
 5B7  H31  C34  C33  119.75  3.000
 5B7  C35  C34  C33  120.12  3.000
 5B7  H32  C35  C36  120.25  3.000
 5B7  H32  C35  C34  120.22  3.000
 5B7  C36  C35  C34  119.52  3.000
 5B7  H33  C36  C37  119.76  3.000
 5B7  H33  C36  C35  120.12  3.000
 5B7  C37  C36  C35  120.12  3.000
 5B7  H34  C37  C38  119.55  3.000
 5B7  H34  C37  C36  119.57  3.000
 5B7  C38  C37  C36  120.88  3.000
 5B7  C37  C38  C33  118.52  3.000
 5B7  C33  C38  C32  120.83  3.000
 5B7  C37  C38  C32  120.57  3.000
 5B7  C40  O39  C2   118.78  3.000
 5B7  H37  C40  H36  108.90  3.000
 5B7  H37  C40  H35  108.95  3.000
 5B7  H36  C40  H35  109.07  3.000
 5B7  H37  C40  O39  106.40  3.000
 5B7  H36  C40  O39  111.72  3.000
 5B7  H35  C40  O39  111.71  3.000
 5B7  C42  O41  C30  113.27  3.000
 5B7  H40  C42  H39  108.41  3.000
 5B7  H40  C42  H38  108.00  3.000
 5B7  H39  C42  H38  107.85  3.000
 5B7  H40  C42  O41  107.83  3.000
 5B7  H39  C42  O41  111.85  3.000
 5B7  H38  C42  O41  112.76  3.000
 5B7  H42  C44  H41  107.21  3.000
 5B7  H42  C44  O26  106.81  3.000
 5B7  H41  C44  O26  110.75  3.000
 5B7  H42  C44  C25  110.88  3.000
 5B7  H41  C44  C25  109.99  3.000
 5B7  O26  C44  C25  111.08  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
 5B7  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 5B7  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 5B7  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 5B7  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 5B7  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 5B7  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 5B7  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 5B7  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 5B7  CONST_09  C37  C36  C35  C34     0.00   0.0  0
 5B7  CONST_10  C37  C38  C33  C34     0.00   0.0  0
 5B7  CONST_11  C38  C37  C36  C35     0.00   0.0  0
 5B7  CONST_12  C38  C33  C34  C35     0.00   0.0  0
 5B7  CONST_13  S8   C5   C4   C3    180.00   0.0  0
 5B7  CONST_14  O39  C2   C3   C4    180.00   0.0  0
 5B7  CONST_15  O39  C2   C7   C6    180.00   0.0  0
 5B7  CONST_16  S8   C5   C6   C7    180.00   0.0  0
 5B7  CONST_17  C36  C37  C38  C32   180.00   0.0  0
 5B7  CONST_18  C34  C33  C38  C32   180.00   0.0  0
 5B7  CONST_19  H2   C4   C3   C2    180.00   0.0  0
 5B7  CONST_20  H3   C6   C7   C2    180.00   0.0  0
 5B7  CONST_21  H4   C7   C2   C3    180.00   0.0  0
 5B7  CONST_22  H1   C3   C4   C5    180.00   0.0  0
 5B7  CONST_23  H32  C35  C34  C33   180.00   0.0  0
 5B7  CONST_24  H34  C37  C38  C33   180.00   0.0  0
 5B7  CONST_25  H33  C36  C35  C34   180.00   0.0  0
 5B7  CONST_26  H30  C33  C34  C35   180.00   0.0  0
 5B7  CONST_27  H31  C34  C35  C36   180.00   0.0  0
 5B7  Var_01    O26  C44  C25  C24   -59.69  30.0  1
 5B7  Var_02    C30  C29  O28  C27    27.48  30.0  1
 5B7  Var_03    O9   S8   C5   C4   -146.96  30.0  2
 5B7  Var_04    C37  C38  C32  C19   -87.60  30.0  2
 5B7  Var_05    C16  N11  S8   C5     79.60  30.0  3
 5B7  Var_06    H35  C40  O39  C2    -60.95  30.0  3
 5B7  Var_07    H38  C42  O41  C30   -63.11  30.0  3
 5B7  Var_08    C17  C16  N11  S8     92.90  30.0  3
 5B7  Var_09    C13  C12  N11  S8     74.24  30.0  3
 5B7  Var_10    C14  C13  C12  N11    55.52  30.0  3
 5B7  Var_11    O22  C21  N20  C19    15.51  30.0  2
 5B7  Var_12    H8   C14  C13  C12    61.03  30.0  3
 5B7  Var_13    H11  C15  C13  C12    57.87  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
 5B7  chir_01  C17  C19  C16  O18  negativ
 5B7  chir_02  C19  N20  C32  C17  negativ
 5B7  chir_03  C24  O23  C25  C31  negativ
 5B7  chir_04  C27  O26  O28  C31  negativ
 5B7  chir_05  C30  O41  C31  C29  positiv
 5B7  chir_06  C31  C27  C24  C30  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
 5B7  plan-1  C2   0.020
 5B7  plan-1  C3   0.020
 5B7  plan-1  C4   0.020
 5B7  plan-1  C5   0.020
 5B7  plan-1  C6   0.020
 5B7  plan-1  C7   0.020
 5B7  plan-1  S8   0.020
 5B7  plan-1  O39  0.020
 5B7  plan-1  H1   0.020
 5B7  plan-1  H2   0.020
 5B7  plan-1  H3   0.020
 5B7  plan-1  H4   0.020
 5B7  plan-2  C32  0.020
 5B7  plan-2  C33  0.020
 5B7  plan-2  C34  0.020
 5B7  plan-2  C35  0.020
 5B7  plan-2  C36  0.020
 5B7  plan-2  C37  0.020
 5B7  plan-2  C38  0.020
 5B7  plan-2  H31  0.020
 5B7  plan-2  H32  0.020
 5B7  plan-2  H33  0.020
 5B7  plan-2  H34  0.020
 5B7  plan-2  H30  0.020
 5B7  plan-3  N20  0.020
 5B7  plan-3  C21  0.020
 5B7  plan-3  O22  0.020
 5B7  plan-3  O23  0.020

