# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 22:30:49 2020
#   Inital geometry file: a 202 line input string
#   Ligand name: (3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-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: CCN[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
 5B5  5B5  '(3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-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  88  43  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5B5
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
 5B5  C2   C  CR6   0   0.401  -7.1754   2.0261   0.3650
 5B5  C3   C  CR16  0  -0.330  -7.5182   0.6909   0.6066
 5B5  C4   C  CR16  0  -0.221  -6.5673  -0.2058   1.0434
 5B5  C5   C  CR6   0  -0.201  -5.2565   0.2184   1.2473
 5B5  C6   C  CR16  0  -0.231  -4.9118   1.5435   1.0241
 5B5  C7   C  CR16  0  -0.371  -5.8634   2.4479   0.5797
 5B5  S8   S  S     0   1.373  -4.0216  -0.9386   1.7475
 5B5  O9   O  OS    0  -0.654  -3.0090  -0.1865   2.4767
 5B5  O10  O  OS    0  -0.652  -4.6958  -2.0514   2.3991
 5B5  N11  N  N     0  -0.592  -3.3116  -1.5131   0.3844
 5B5  C12  C  CH2   0  -0.253  -3.7581  -2.7558  -0.2465
 5B5  C13  C  CH1   0  -0.280  -4.1568  -2.6260  -1.7166
 5B5  C14  C  CH3   0  -0.649  -4.6176  -3.9952  -2.2082
 5B5  C15  C  CH3   0  -0.651  -5.2340  -1.5728  -1.9342
 5B5  C16  C  CH2   0  -0.348  -2.2521  -0.7239  -0.2232
 5B5  C17  C  CH1   0   0.036  -0.8525  -1.1250   0.2387
 5B5  O18  O  OH1   0  -0.658  -0.5143  -2.4425  -0.1342
 5B5  C19  C  CH1   0  -0.092   0.2048  -0.1067  -0.2113
 5B5  N20  N  NH1   0  -0.658   1.4589  -0.4178   0.4318
 5B5  C21  C  C     0   0.755   2.2496   0.5017   1.0166
 5B5  O22  O  O     0  -0.509   1.9939   1.6814   1.1303
 5B5  O23  O  O2    0  -0.490   3.3501  -0.0874   1.5034
 5B5  C24  C  CH1   0   0.041   4.4583   0.7152   1.9006
 5B5  C25  C  CH2   0  -0.203   6.2590   0.9502   3.5669
 5B5  O26  O  O2    0  -0.492   7.2350   0.7239   2.5723
 5B5  C27  C  CH1   0   0.290   6.8784   1.2180   1.3046
 5B5  O28  O  O2    0  -0.495   7.8068   0.7358   0.4008
 5B5  C29  C  CH2   0  -0.180   7.4482  -0.6057   0.0770
 5B5  C30  C  CH1   0  -0.110   5.9194  -0.7304   0.3022
 5B5  C31  C  CH1   0  -0.352   5.5373   0.6637   0.8251
 5B5  C32  C  CH2   0  -0.566   0.3720  -0.0383  -1.7393
 5B5  C33  C  CR16  0  -0.315   2.6400   0.9603  -2.2054
 5B5  C34  C  CR16  0  -0.252   3.4501   2.0309  -2.5579
 5B5  C35  C  CR16  0  -0.271   2.8874   3.2580  -2.8828
 5B5  C36  C  CR16  0  -0.242   1.5070   3.4065  -2.8489
 5B5  C37  C  CR16  0  -0.311   0.7008   2.3349  -2.4902
 5B5  C38  C  CR6   0   0.166   1.2557   1.0999  -2.1640
 5B5  O39  O  O2    0  -0.460  -8.1628   2.8222  -0.0584
 5B5  C40  C  CH3   0  -0.442  -7.8822   4.1880  -0.3093
 5B5  C51  C  CH2   0  -0.490   4.9701   0.2185   3.2383
 5B5  N52  N  NH1   0  -0.576   5.1409  -1.0927  -0.8614
 5B5  C53  C  CH2   0  -0.273   5.2671  -2.4822  -1.2602
 5B5  C54  C  CH3   0  -0.679   4.3949  -2.7778  -2.4665
 5B5  H1   H  HCR6  0   0.277  -8.5394   0.3668   0.4521
 5B5  H2   H  HCR6  0   0.282  -6.8570  -1.2310   1.2294
 5B5  H3   H  HCR6  0   0.284  -3.9048   1.8960   1.2029
 5B5  H4   H  HCR6  0   0.292  -5.5629   3.4734   0.4167
 5B5  H5   H  HCH2  0   0.251  -2.9678  -3.5041  -0.1482
 5B5  H6   H  HCH2  0   0.255  -4.6117  -3.1372   0.3129
 5B5  H7   H  HCH1  0   0.226  -3.2752  -2.3513  -2.3063
 5B5  H8   H  HCH3  0   0.220  -5.5031  -4.3268  -1.6615
 5B5  H9   H  HCH3  0   0.235  -4.8736  -3.9619  -3.2674
 5B5  H10  H  HCH3  0   0.230  -3.8416  -4.7511  -2.0781
 5B5  H11  H  HCH3  0   0.218  -6.1487  -1.8362  -1.3983
 5B5  H12  H  HCH3  0   0.233  -4.9237  -0.5847  -1.5927
 5B5  H13  H  HCH3  0   0.235  -5.4843  -1.4901  -2.9926
 5B5  H14  H  HCH2  0   0.264  -2.3493  -0.8133  -1.3071
 5B5  H15  H  HCH2  0   0.274  -2.4015   0.3380  -0.0173
 5B5  H16  H  HCH1  0   0.258  -0.8478  -1.1201   1.3308
 5B5  H17  H  HOH1  0   0.450  -0.5826  -2.5355  -1.0905
 5B5  H18  H  HCH1  0   0.271  -0.1145   0.8737   0.1481
 5B5  H19  H  HNH1  0   0.389   1.8347  -1.3447   0.2997
 5B5  H20  H  HCH1  0   0.255   4.1363   1.7531   2.0215
 5B5  H21  H  HCH2  0   0.253   6.6777   0.5937   4.5080
 5B5  H22  H  HCH2  0   0.210   6.0640   2.0258   3.6856
 5B5  H23  H  HCH1  0   0.238   6.9180   2.3159   1.2994
 5B5  H24  H  HCH2  0   0.225   7.7205  -0.7848  -0.9657
 5B5  H25  H  HCH2  0   0.223   8.0096  -1.3108   0.6962
 5B5  H26  H  HCH1  0   0.254   5.7296  -1.4929   1.0631
 5B5  H27  H  HCH1  0   0.263   5.2123   1.2749  -0.0258
 5B5  H28  H  HCH2  0   0.248   0.7841  -0.9844  -2.1036
 5B5  H29  H  HCH2  0   0.266  -0.6067   0.0793  -2.2104
 5B5  H31  H  HCR6  0   0.242   4.5259   1.9064  -2.5841
 5B5  H32  H  HCR6  0   0.251   3.5183   4.0916  -3.1637
 5B5  H33  H  HCR6  0   0.251   1.0571   4.3570  -3.1062
 5B5  H34  H  HCR6  0   0.242  -0.3762   2.4596  -2.4668
 5B5  H35  H  HCH3  0   0.266  -8.8157   4.6375  -0.6368
 5B5  H36  H  HCH3  0   0.235  -7.5403   4.7039   0.5909
 5B5  H37  H  HCH3  0   0.235  -7.1352   4.3115  -1.0966
 5B5  H38  H  HCH2  0   0.256   4.2299   0.4070   4.0189
 5B5  H39  H  HCH2  0   0.240   5.1543  -0.8587   3.2152
 5B5  H40  H  HNH1  0   0.335   5.4030  -0.4964  -1.6399
 5B5  H42  H  HCH2  0   0.193   6.3039  -2.7784  -1.4841
 5B5  H43  H  HCH2  0   0.221   4.9484  -3.1027  -0.4177
 5B5  H44  H  HCH3  0   0.218   3.3504  -2.5383  -2.2609
 5B5  H45  H  HCH3  0   0.223   4.7092  -2.1959  -3.3352
 5B5  H46  H  HCH3  0   0.234   4.4551  -3.8315  -2.7388
 5B5  H30  H  HCR6  0   0.263   3.0967   0.0154  -1.9362

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
 5B5  C35  C36  aromatic  1.389  0.020  1.389
 5B5  C35  C34  aromatic  1.389  0.020  1.389
 5B5  C36  C37  aromatic  1.388  0.020  1.388
 5B5  C54  C53  single    1.518  0.020  1.518
 5B5  C34  C33  aromatic  1.388  0.020  1.388
 5B5  C37  C38  aromatic  1.393  0.020  1.393
 5B5  O39  C2   single    1.337  0.020  1.337
 5B5  O39  C40  single    1.417  0.020  1.417
 5B5  C7   C2   aromatic  1.395  0.020  1.395
 5B5  C7   C6   aromatic  1.386  0.020  1.386
 5B5  C53  N52  single    1.451  0.020  1.451
 5B5  C33  C38  aromatic  1.392  0.020  1.392
 5B5  C2   C3   aromatic  1.399  0.020  1.399
 5B5  C38  C32  single    1.502  0.020  1.502
 5B5  C6   C5   aromatic  1.387  0.020  1.387
 5B5  O9   S8   double    1.457  0.020  1.457
 5B5  C3   C4   aromatic  1.378  0.020  1.378
 5B5  C5   C4   aromatic  1.393  0.020  1.393
 5B5  C5   S8   single    1.765  0.020  1.765
 5B5  C32  C19  single    1.539  0.020  1.539
 5B5  N52  C30  single    1.446  0.020  1.446
 5B5  S8   O10  double    1.455  0.020  1.455
 5B5  S8   N11  single    1.641  0.020  1.641
 5B5  C30  C29  single    1.550  0.020  1.550
 5B5  C30  C31  single    1.537  0.020  1.537
 5B5  C19  N20  single    1.443  0.020  1.443
 5B5  C19  C17  single    1.535  0.020  1.535
 5B5  C29  O28  single    1.426  0.020  1.426
 5B5  O22  C21  double    1.212  0.020  1.212
 5B5  N11  C16  single    1.454  0.020  1.454
 5B5  N11  C12  single    1.463  0.020  1.463
 5B5  C16  C17  single    1.527  0.020  1.527
 5B5  N20  C21  single    1.346  0.020  1.346
 5B5  C21  O23  single    1.340  0.020  1.340
 5B5  C17  O18  single    1.410  0.020  1.410
 5B5  C31  C24  single    1.524  0.020  1.524
 5B5  C31  C27  single    1.528  0.020  1.528
 5B5  O23  C24  single    1.425  0.020  1.425
 5B5  C24  C51  single    1.516  0.020  1.516
 5B5  O28  C27  single    1.383  0.020  1.383
 5B5  C12  C13  single    1.529  0.020  1.529
 5B5  C27  O26  single    1.406  0.020  1.406
 5B5  C14  C13  single    1.526  0.020  1.526
 5B5  C13  C15  single    1.522  0.020  1.522
 5B5  C51  C25  single    1.518  0.020  1.518
 5B5  O26  C25  single    1.412  0.020  1.412
 5B5  C3   H1   single    0.930  0.020  1.080
 5B5  C4   H2   single    0.930  0.020  1.080
 5B5  C6   H3   single    0.930  0.020  1.080
 5B5  C7   H4   single    0.930  0.020  1.080
 5B5  C12  H5   single    0.970  0.020  1.090
 5B5  C12  H6   single    0.970  0.020  1.090
 5B5  C13  H7   single    0.970  0.020  1.090
 5B5  C14  H8   single    0.970  0.020  1.090
 5B5  C14  H9   single    0.970  0.020  1.090
 5B5  C14  H10  single    0.970  0.020  1.090
 5B5  C15  H11  single    0.970  0.020  1.090
 5B5  C15  H12  single    0.970  0.020  1.090
 5B5  C15  H13  single    0.970  0.020  1.090
 5B5  C16  H14  single    0.970  0.020  1.090
 5B5  C16  H15  single    0.970  0.020  1.090
 5B5  C17  H16  single    0.970  0.020  1.090
 5B5  O18  H17  single    0.850  0.020  0.980
 5B5  C19  H18  single    0.970  0.020  1.090
 5B5  N20  H19  single    0.860  0.020  1.020
 5B5  C24  H20  single    0.970  0.020  1.090
 5B5  C25  H21  single    0.970  0.020  1.090
 5B5  C25  H22  single    0.970  0.020  1.090
 5B5  C27  H23  single    0.970  0.020  1.090
 5B5  C29  H24  single    0.970  0.020  1.090
 5B5  C29  H25  single    0.970  0.020  1.090
 5B5  C30  H26  single    0.970  0.020  1.090
 5B5  C31  H27  single    0.970  0.020  1.090
 5B5  C32  H28  single    0.970  0.020  1.090
 5B5  C32  H29  single    0.970  0.020  1.090
 5B5  C33  H30  single    0.930  0.020  1.080
 5B5  C34  H31  single    0.930  0.020  1.080
 5B5  C35  H32  single    0.930  0.020  1.080
 5B5  C36  H33  single    0.930  0.020  1.080
 5B5  C37  H34  single    0.930  0.020  1.080
 5B5  C40  H35  single    0.970  0.020  1.090
 5B5  C40  H36  single    0.970  0.020  1.090
 5B5  C40  H37  single    0.970  0.020  1.090
 5B5  C51  H38  single    0.970  0.020  1.090
 5B5  C51  H39  single    0.970  0.020  1.090
 5B5  N52  H40  single    0.890  0.020  1.040
 5B5  C53  H42  single    0.970  0.020  1.090
 5B5  C53  H43  single    0.970  0.020  1.090
 5B5  C54  H44  single    0.970  0.020  1.090
 5B5  C54  H45  single    0.970  0.020  1.090
 5B5  C54  H46  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
 5B5  O39  C2   C7   124.28  3.000
 5B5  C7   C2   C3   119.50  3.000
 5B5  O39  C2   C3   116.22  3.000
 5B5  H1   C3   C4   120.09  3.000
 5B5  H1   C3   C2   119.48  3.000
 5B5  C4   C3   C2   120.43  3.000
 5B5  H2   C4   C5   121.04  3.000
 5B5  H2   C4   C3   119.11  3.000
 5B5  C5   C4   C3   119.84  3.000
 5B5  S8   C5   C6   119.87  3.000
 5B5  S8   C5   C4   120.03  3.000
 5B5  C6   C5   C4   120.08  3.000
 5B5  H3   C6   C7   118.65  3.000
 5B5  H3   C6   C5   121.06  3.000
 5B5  C7   C6   C5   120.28  3.000
 5B5  H4   C7   C6   118.46  3.000
 5B5  H4   C7   C2   121.69  3.000
 5B5  C6   C7   C2   119.85  3.000
 5B5  N11  S8   O10  107.74  3.000
 5B5  N11  S8   O9   107.20  3.000
 5B5  O10  S8   O9   119.51  3.000
 5B5  N11  S8   C5   107.27  3.000
 5B5  O10  S8   C5   107.71  3.000
 5B5  O9   S8   C5   106.85  3.000
 5B5  C16  N11  C12  120.20  3.000
 5B5  C12  N11  S8   121.56  3.000
 5B5  C16  N11  S8   118.19  3.000
 5B5  H6   C12  H5   106.30  3.000
 5B5  H6   C12  C13  108.61  3.000
 5B5  H5   C12  C13  109.47  3.000
 5B5  H6   C12  N11  108.36  3.000
 5B5  H5   C12  N11  108.79  3.000
 5B5  C13  C12  N11  114.96  3.000
 5B5  H7   C13  C15  108.61  3.000
 5B5  H7   C13  C14  107.13  3.000
 5B5  C15  C13  C14  111.17  3.000
 5B5  H7   C13  C12  109.21  3.000
 5B5  C15  C13  C12  112.38  3.000
 5B5  C14  C13  C12  108.20  3.000
 5B5  H10  C14  H9   107.70  3.000
 5B5  H10  C14  H8   107.85  3.000
 5B5  H9   C14  H8   107.77  3.000
 5B5  H10  C14  C13  111.62  3.000
 5B5  H9   C14  C13  110.88  3.000
 5B5  H8   C14  C13  110.85  3.000
 5B5  H13  C15  H12  107.49  3.000
 5B5  H13  C15  H11  107.59  3.000
 5B5  H12  C15  H11  107.64  3.000
 5B5  H13  C15  C13  110.70  3.000
 5B5  H12  C15  C13  112.38  3.000
 5B5  H11  C15  C13  110.83  3.000
 5B5  H15  C16  H14  104.75  3.000
 5B5  H15  C16  C17  108.88  3.000
 5B5  H14  C16  C17  111.12  3.000
 5B5  H15  C16  N11  110.44  3.000
 5B5  H14  C16  N11  107.79  3.000
 5B5  C17  C16  N11  113.50  3.000
 5B5  H16  C17  C19  106.69  3.000
 5B5  H16  C17  O18  105.52  3.000
 5B5  C19  C17  O18  112.14  3.000
 5B5  H16  C17  C16  107.77  3.000
 5B5  O18  C17  C16  112.65  3.000
 5B5  C19  C17  C16  111.61  3.000
 5B5  H17  O18  C17  109.62  3.000
 5B5  H18  C19  C32  108.59  3.000
 5B5  H18  C19  N20  107.52  3.000
 5B5  C32  C19  N20  110.96  3.000
 5B5  H18  C19  C17  107.31  3.000
 5B5  N20  C19  C17  108.96  3.000
 5B5  C32  C19  C17  113.29  3.000
 5B5  H19  N20  C21  117.75  3.000
 5B5  H19  N20  C19  117.60  3.000
 5B5  C21  N20  C19  123.82  3.000
 5B5  O23  C21  O22  124.53  3.000
 5B5  O23  C21  N20  109.87  3.000
 5B5  O22  C21  N20  125.55  3.000
 5B5  C24  O23  C21  119.51  3.000
 5B5  H20  C24  C51  108.23  3.000
 5B5  H20  C24  C31  108.57  3.000
 5B5  C51  C24  C31  111.87  3.000
 5B5  H20  C24  O23  109.66  3.000
 5B5  C51  C24  O23  108.91  3.000
 5B5  C31  C24  O23  109.56  3.000
 5B5  H22  C25  H21  107.15  3.000
 5B5  H22  C25  C51  110.14  3.000
 5B5  H21  C25  C51  110.82  3.000
 5B5  H22  C25  O26  110.82  3.000
 5B5  H21  C25  O26  106.88  3.000
 5B5  C51  C25  O26  110.92  3.000
 5B5  C27  O26  C25  113.79  3.000
 5B5  H23  C27  C31  113.12  3.000
 5B5  H23  C27  O28  108.74  3.000
 5B5  C31  C27  O28  104.93  3.000
 5B5  H23  C27  O26  110.26  3.000
 5B5  O28  C27  O26  107.24  3.000
 5B5  C31  C27  O26  112.20  3.000
 5B5  C29  O28  C27  107.92  3.000
 5B5  H25  C29  H24  107.86  3.000
 5B5  H25  C29  C30  111.84  3.000
 5B5  H24  C29  C30  111.79  3.000
 5B5  H25  C29  O28  110.43  3.000
 5B5  H24  C29  O28  107.96  3.000
 5B5  C30  C29  O28  106.90  3.000
 5B5  H26  C30  N52  106.96  3.000
 5B5  H26  C30  C31  110.63  3.000
 5B5  N52  C30  C31  111.54  3.000
 5B5  H26  C30  C29  109.17  3.000
 5B5  C31  C30  C29  102.80  3.000
 5B5  N52  C30  C29  115.73  3.000
 5B5  H27  C31  C30  108.37  3.000
 5B5  H27  C31  C27  107.53  3.000
 5B5  C30  C31  C27  102.56  3.000
 5B5  H27  C31  C24  108.59  3.000
 5B5  C27  C31  C24  112.80  3.000
 5B5  C30  C31  C24  116.53  3.000
 5B5  H29  C32  H28  106.66  3.000
 5B5  H29  C32  C38  108.87  3.000
 5B5  H28  C32  C38  109.84  3.000
 5B5  H29  C32  C19  109.61  3.000
 5B5  H28  C32  C19  109.46  3.000
 5B5  C38  C32  C19  112.23  3.000
 5B5  H30  C33  C38  119.95  3.000
 5B5  H30  C33  C34  119.33  3.000
 5B5  C38  C33  C34  120.70  3.000
 5B5  H31  C34  C35  119.89  3.000
 5B5  H31  C34  C33  119.80  3.000
 5B5  C35  C34  C33  120.30  3.000
 5B5  H32  C35  C36  120.22  3.000
 5B5  H32  C35  C34  120.33  3.000
 5B5  C36  C35  C34  119.44  3.000
 5B5  H33  C36  C37  119.85  3.000
 5B5  H33  C36  C35  120.08  3.000
 5B5  C37  C36  C35  120.07  3.000
 5B5  H34  C37  C38  119.52  3.000
 5B5  H34  C37  C36  119.58  3.000
 5B5  C38  C37  C36  120.91  3.000
 5B5  C37  C38  C33  118.57  3.000
 5B5  C33  C38  C32  121.16  3.000
 5B5  C37  C38  C32  120.24  3.000
 5B5  C40  O39  C2   118.93  3.000
 5B5  H37  C40  H36  109.05  3.000
 5B5  H37  C40  H35  108.88  3.000
 5B5  H36  C40  H35  108.78  3.000
 5B5  H37  C40  O39  111.84  3.000
 5B5  H36  C40  O39  111.80  3.000
 5B5  H35  C40  O39  106.38  3.000
 5B5  H39  C51  H38  107.42  3.000
 5B5  H39  C51  C25  109.66  3.000
 5B5  H38  C51  C25  109.72  3.000
 5B5  H39  C51  C24  111.17  3.000
 5B5  H38  C51  C24  110.20  3.000
 5B5  C25  C51  C24  108.65  3.000
 5B5  H40  N52  C53  109.23  3.000
 5B5  H40  N52  C30  109.32  3.000
 5B5  C53  N52  C30  114.47  3.000
 5B5  H43  C53  H42  106.16  3.000
 5B5  H43  C53  C54  109.53  3.000
 5B5  H42  C53  C54  109.08  3.000
 5B5  H43  C53  N52  107.84  3.000
 5B5  H42  C53  N52  113.29  3.000
 5B5  C54  C53  N52  110.79  3.000
 5B5  H46  C54  H45  107.49  3.000
 5B5  H46  C54  H44  108.19  3.000
 5B5  H45  C54  H44  107.97  3.000
 5B5  H46  C54  C53  110.81  3.000
 5B5  H45  C54  C53  111.30  3.000
 5B5  H44  C54  C53  110.95  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
 5B5  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 5B5  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 5B5  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 5B5  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 5B5  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 5B5  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 5B5  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 5B5  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 5B5  CONST_09  C37  C36  C35  C34     0.00   0.0  0
 5B5  CONST_10  C37  C38  C33  C34     0.00   0.0  0
 5B5  CONST_11  C38  C37  C36  C35     0.00   0.0  0
 5B5  CONST_12  C38  C33  C34  C35     0.00   0.0  0
 5B5  CONST_13  S8   C5   C4   C3    180.00   0.0  0
 5B5  CONST_14  O39  C2   C3   C4    180.00   0.0  0
 5B5  CONST_15  O39  C2   C7   C6    180.00   0.0  0
 5B5  CONST_16  S8   C5   C6   C7    180.00   0.0  0
 5B5  CONST_17  C36  C37  C38  C32   180.00   0.0  0
 5B5  CONST_18  C34  C33  C38  C32   180.00   0.0  0
 5B5  CONST_19  H3   C6   C7   C2    180.00   0.0  0
 5B5  CONST_20  H2   C4   C3   C2    180.00   0.0  0
 5B5  CONST_21  H4   C7   C2   C3    180.00   0.0  0
 5B5  CONST_22  H1   C3   C4   C5    180.00   0.0  0
 5B5  CONST_23  H32  C35  C34  C33   180.00   0.0  0
 5B5  CONST_24  H34  C37  C38  C33   180.00   0.0  0
 5B5  CONST_25  H33  C36  C35  C34   180.00   0.0  0
 5B5  CONST_26  H30  C33  C34  C35   180.00   0.0  0
 5B5  CONST_27  H31  C34  C35  C36   180.00   0.0  0
 5B5  Var_01    O26  C25  C51  C24   -59.44  30.0  1
 5B5  Var_02    C30  C29  O28  C27    25.96  30.0  1
 5B5  Var_03    C51  C25  O26  C27    63.22  30.0  1
 5B5  Var_04    O9   S8   C5   C4   -153.20  30.0  2
 5B5  Var_05    C37  C38  C32  C19   -92.74  30.0  3
 5B5  Var_06    C16  N11  S8   C5     82.86  30.0  3
 5B5  Var_07    C54  C53  N52  C30   178.75  30.0  2
 5B5  Var_08    H35  C40  O39  C2   -179.89  30.0  3
 5B5  Var_09    C17  C16  N11  S8     93.46  30.0  3
 5B5  Var_10    C13  C12  N11  S8    124.31  30.0  3
 5B5  Var_11    C14  C13  C12  N11  -178.97  30.0  3
 5B5  Var_12    O22  C21  N20  C19     3.29  30.0  2
 5B5  Var_13    H8   C14  C13  C12    62.72  30.0  3
 5B5  Var_14    H11  C15  C13  C12   -61.73  30.0  3
 5B5  Var_15    H44  C54  C53  N52   -57.26  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
 5B5  chir_01  C17  C19  C16  O18  negativ
 5B5  chir_02  C19  N20  C32  C17  negativ
 5B5  chir_03  C24  O23  C51  C31  negativ
 5B5  chir_04  C27  O26  O28  C31  negativ
 5B5  chir_05  C30  N52  C31  C29  positiv
 5B5  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
 5B5  plan-1  C2   0.020
 5B5  plan-1  C3   0.020
 5B5  plan-1  C4   0.020
 5B5  plan-1  C5   0.020
 5B5  plan-1  C6   0.020
 5B5  plan-1  C7   0.020
 5B5  plan-1  S8   0.020
 5B5  plan-1  O39  0.020
 5B5  plan-1  H1   0.020
 5B5  plan-1  H2   0.020
 5B5  plan-1  H3   0.020
 5B5  plan-1  H4   0.020
 5B5  plan-2  C32  0.020
 5B5  plan-2  C33  0.020
 5B5  plan-2  C34  0.020
 5B5  plan-2  C35  0.020
 5B5  plan-2  C36  0.020
 5B5  plan-2  C37  0.020
 5B5  plan-2  C38  0.020
 5B5  plan-2  H31  0.020
 5B5  plan-2  H32  0.020
 5B5  plan-2  H33  0.020
 5B5  plan-2  H34  0.020
 5B5  plan-2  H30  0.020
 5B5  plan-3  N20  0.020
 5B5  plan-3  C21  0.020
 5B5  plan-3  O22  0.020
 5B5  plan-3  O23  0.020

