# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 09:19:04 2020
#   Inital geometry file: a 225 line input string
#   Ligand name: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1\C=C\CCN(C)C(=O)C[C@](O)(C(=O)N[S](=O)(=O)N(C)C)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]6CC[C@@H]16)c3c2
#
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
 Q4S  Q4S  (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide  ligand  96  49  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Q4S
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
 Q4S  C4   C   CH2   0  -0.431   3.6159   1.7634  -2.2861
 Q4S  C3   C   CH2   0  -0.472   4.7921   0.9357  -2.7695
 Q4S  C2   C   CH2   0  -0.499   6.0812   1.5184  -2.2240
 Q4S  C13  C   CR6   0   0.037   6.0234   1.6794  -0.7292
 Q4S  C18  C   CR16  0  -0.257   7.2232   1.7151  -0.0203
 Q4S  C17  C   CR6   0  -0.045   7.2234   1.8479   1.3544
 Q4S  CL1  CL  CL    0  -0.136   8.7314   1.8924   2.2109
 Q4S  C16  C   CR16  0  -0.216   6.0335   1.9342   2.0567
 Q4S  C15  C   CR16  0  -0.321   4.8448   1.8978   1.3484
 Q4S  C14  C   CR6   0   0.185   4.8066   1.7824  -0.0444
 Q4S  C1   C   CT    0  -0.209   3.4612   1.7541  -0.7589
 Q4S  C12  C   CH2   0  -0.290   2.7130   0.4827  -0.2870
 Q4S  C11  C   CH2   0  -0.167   2.6720   2.9929  -0.3410
 Q4S  O1   O   O2    0  -0.494   1.4163   3.0515  -0.9934
 Q4S  C10  C   CR6   0   0.295   0.3823   2.3622  -0.4428
 Q4S  C5   C   CR16  0  -0.337  -0.6783   3.1062   0.0538
 Q4S  C6   C   CR16  0  -0.295  -1.8419   2.4929   0.4746
 Q4S  C7   C   CR6   0   0.150  -1.9543   1.1070   0.4040
 Q4S  C8   C   CR16  0  -0.428  -0.8698   0.3618  -0.0312
 Q4S  C9   C   CR6   0   0.344   0.3286   0.9570  -0.4525
 Q4S  N1   N   NT    0  -0.531   1.4225   0.2182  -0.8926
 Q4S  C19  C   CH2   0  -0.287   1.2228  -1.0613  -1.5647
 Q4S  C20  C   C     0  -0.268   1.8459  -2.2838  -0.8776
 Q4S  C31  C   C     0  -0.465   3.2457  -2.6387  -1.4488
 Q4S  C30  C   C     0  -0.442   2.5892  -3.7096  -2.3336
 Q4S  C21  C   C     0  -0.254   1.3295  -3.6339  -1.4466
 Q4S  C22  C   CH1   0   0.032   1.2630  -4.8022  -0.4628
 Q4S  O4   O   O2    0  -0.485   2.4489  -4.8299   0.2929
 Q4S  C34  C   CH3   0  -0.398   2.8232  -6.1092   0.7382
 Q4S  C29  C   C1    0  -0.243   0.0375  -4.8503   0.4095
 Q4S  C28  C   C1    0  -0.186   0.0101  -4.6187   1.7187
 Q4S  C27  C   CH2   0  -0.533  -1.1607  -4.9321   2.5996
 Q4S  C26  C   CH2   0  -0.296  -2.0065  -3.7416   3.0407
 Q4S  N2   N   NT    0  -0.455  -2.6241  -3.0214   1.9361
 Q4S  C32  C   CH3   0  -0.551  -3.4572  -3.7743   1.0137
 Q4S  C25  C   C     0   0.607  -2.5914  -1.6791   1.9049
 Q4S  O3   O   O     0  -0.513  -2.0016  -0.9963   2.7422
 Q4S  C24  C   CH2   0  -0.653  -3.3637  -1.0306   0.7742
 Q4S  C23  C   CT    0   0.064  -3.2961   0.4990   0.7907
 Q4S  O2   O   OH1   0  -0.671  -3.7390   1.0043   2.0214
 Q4S  C33  C   C     0   0.574  -4.2812   0.9666  -0.2938
 Q4S  O5   O   O     0  -0.426  -4.1638   0.6198  -1.4468
 Q4S  N3   N   NC1   0  -0.816  -5.2799   1.7781   0.1466
 Q4S  S1   S   S     0   1.541  -6.4363   2.4851  -0.8640
 Q4S  O6   O   OS    0  -0.650  -7.2187   3.2669   0.0685
 Q4S  O7   O   OS    0  -0.631  -5.7591   3.1291  -1.9644
 Q4S  N4   N   N     0  -0.561  -7.3684   1.2941  -1.4543
 Q4S  C36  C   CH3   0  -0.527  -8.0583   0.4432  -0.4943
 Q4S  C35  C   CH3   0  -0.510  -7.0750   0.6659  -2.7365
 Q4S  H1   H   HCH2  0   0.232   3.7646   2.7937  -2.6285
 Q4S  H2   H   HCH2  0   0.250   2.6848   1.4233  -2.7413
 Q4S  H3   H   HCH2  0   0.235   4.6959  -0.1044  -2.4467
 Q4S  H4   H   HCH2  0   0.244   4.8165   0.9209  -3.8604
 Q4S  H5   H   HCH2  0   0.252   6.9369   0.8945  -2.4905
 Q4S  H6   H   HCH2  0   0.250   6.2640   2.4956  -2.6843
 Q4S  H7   H   HCR6  0   0.269   8.1592   1.6289  -0.5585
 Q4S  H8   H   HCR6  0   0.276   6.0262   2.0255   3.1341
 Q4S  H9   H   HCR6  0   0.260   3.9276   1.9603   1.9199
 Q4S  H10  H   HCH2  0   0.276   3.3615  -0.3689  -0.4789
 Q4S  H11  H   HCH2  0   0.240   2.6051   0.5313   0.8032
 Q4S  H12  H   HCH2  0   0.230   2.5269   3.0353   0.7438
 Q4S  H13  H   HCH2  0   0.248   3.2130   3.8930  -0.6410
 Q4S  H14  H   HCR6  0   0.260  -0.5978   4.1862   0.0614
 Q4S  H15  H   HCR6  0   0.254  -2.6608   3.1013   0.8364
 Q4S  H16  H   HCR6  0   0.241  -0.9375  -0.7175  -0.0495
 Q4S  H17  H   HCH2  0   0.243   0.1518  -1.2169  -1.6876
 Q4S  H18  H   HCH2  0   0.238   1.6193  -0.9897  -2.5864
 Q4S  H19  H   H     0   0.244   1.7729  -2.1807   0.2091
 Q4S  H20  H   H     0   0.235   3.7708  -1.8446  -1.9801
 Q4S  H21  H   H     0   0.240   3.9167  -3.0585  -0.7032
 Q4S  H22  H   H     0   0.232   2.4031  -3.3556  -3.3486
 Q4S  H23  H   H     0   0.230   3.0864  -4.6792  -2.3980
 Q4S  H24  H   H     0   0.240   0.3745  -3.5846  -1.9800
 Q4S  H25  H   HCH1  0   0.218   1.2140  -5.7048  -1.0967
 Q4S  H26  H   HCH3  0   0.230   3.7590  -6.0078   1.2872
 Q4S  H27  H   HCH3  0   0.206   2.0815  -6.5596   1.4059
 Q4S  H28  H   HCH3  0   0.205   2.9894  -6.7976  -0.0990
 Q4S  H29  H   H     0   0.234  -0.8630  -5.2118  -0.0823
 Q4S  H30  H   H     0   0.236   0.9058  -4.2560   2.2145
 Q4S  H31  H   HCH2  0   0.246  -1.7872  -5.6876   2.1208
 Q4S  H32  H   HCH2  0   0.258  -0.7943  -5.3992   3.5178
 Q4S  H33  H   HCH2  0   0.251  -2.7897  -4.1026   3.7147
 Q4S  H34  H   HCH2  0   0.261  -1.3949  -3.0406   3.6023
 Q4S  H35  H   HCH3  0   0.259  -4.5098  -3.5004   1.0962
 Q4S  H36  H   HCH3  0   0.254  -3.1439  -3.6433  -0.0220
 Q4S  H37  H   HCH3  0   0.273  -3.3843  -4.8321   1.2403
 Q4S  H38  H   HCH2  0   0.297  -3.0495  -1.4230  -0.1944
 Q4S  H39  H   HCH2  0   0.312  -4.4157  -1.3203   0.8745
 Q4S  H40  H   HOH1  0   0.466  -3.1300   0.6527   2.6891
 Q4S  H41  H   HNC1  0   0.449  -5.3363   2.0076   1.1329
 Q4S  H42  H   HCH3  0   0.269  -8.9780   0.0885  -0.9560
 Q4S  H43  H   HCH3  0   0.244  -7.4537  -0.4224  -0.2123
 Q4S  H44  H   HCH3  0   0.268  -8.3277   0.9940   0.4028
 Q4S  H45  H   HCH3  0   0.267  -6.5910   1.3635  -3.4111
 Q4S  H46  H   HCH3  0   0.242  -6.4485  -0.2192  -2.6257
 Q4S  H47  H   HCH3  0   0.257  -8.0255   0.3704  -3.1780

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
 Q4S  CL1  C17  single    1.735  0.020  1.735
 Q4S  C17  C16  aromatic  1.384  0.020  1.384
 Q4S  C17  C18  aromatic  1.381  0.020  1.381
 Q4S  C16  C15  aromatic  1.384  0.020  1.384
 Q4S  C18  C13  aromatic  1.394  0.020  1.394
 Q4S  C15  C14  aromatic  1.398  0.020  1.398
 Q4S  C13  C14  aromatic  1.400  0.020  1.400
 Q4S  C13  C2   single    1.505  0.020  1.505
 Q4S  C11  O1   single    1.416  0.020  1.416
 Q4S  C11  C1   single    1.527  0.020  1.527
 Q4S  C14  C1   single    1.524  0.020  1.524
 Q4S  C2   C3   single    1.516  0.020  1.516
 Q4S  O1   C10  single    1.359  0.020  1.359
 Q4S  C4   C1   single    1.535  0.020  1.535
 Q4S  C4   C3   single    1.517  0.020  1.517
 Q4S  C1   C12  single    1.549  0.020  1.549
 Q4S  C5   C10  aromatic  1.387  0.020  1.387
 Q4S  C5   C6   aromatic  1.381  0.020  1.381
 Q4S  C10  C9   single    1.406  0.020  1.406
 Q4S  C6   C7   single    1.392  0.020  1.392
 Q4S  C12  N1   single    1.450  0.020  1.450
 Q4S  C9   N1   single    1.391  0.020  1.391
 Q4S  C9   C8   aromatic  1.403  0.020  1.403
 Q4S  N1   C19  single    1.459  0.020  1.459
 Q4S  C7   C8   aromatic  1.386  0.020  1.386
 Q4S  C7   C23  single    1.523  0.020  1.523
 Q4S  O5   C33  double    1.210  0.020  1.210
 Q4S  O2   C23  single    1.402  0.020  1.402
 Q4S  C19  C20  single    1.535  0.020  1.535
 Q4S  O6   S1   double    1.447  0.020  1.447
 Q4S  C23  C33  single    1.538  0.020  1.538
 Q4S  C23  C24  single    1.531  0.020  1.531
 Q4S  C33  N3   single    1.360  0.020  1.360
 Q4S  N3   S1   single    1.691  0.020  1.691
 Q4S  C20  C31  single    1.553  0.020  1.553
 Q4S  C20  C21  single    1.553  0.020  1.553
 Q4S  S1   O7   double    1.444  0.020  1.444
 Q4S  S1   N4   single    1.623  0.020  1.623
 Q4S  C24  C25  single    1.515  0.020  1.515
 Q4S  C31  C30  single    1.536  0.020  1.536
 Q4S  C35  N4   single    1.458  0.020  1.458
 Q4S  O3   C25  double    1.231  0.020  1.231
 Q4S  C21  C30  single    1.543  0.020  1.543
 Q4S  C21  C22  single    1.529  0.020  1.529
 Q4S  N4   C36  single    1.457  0.020  1.457
 Q4S  C25  N2   single    1.343  0.020  1.343
 Q4S  C22  C29  single    1.505  0.020  1.505
 Q4S  C22  O4   single    1.406  0.020  1.406
 Q4S  N2   C26  single    1.456  0.020  1.456
 Q4S  N2   C32  single    1.453  0.020  1.453
 Q4S  C26  C27  single    1.526  0.020  1.526
 Q4S  C29  C28  double    1.330  0.020  1.330
 Q4S  C28  C27  single    1.498  0.020  1.498
 Q4S  O4   C34  single    1.405  0.020  1.405
 Q4S  C4   H1   single    0.970  0.020  1.090
 Q4S  C4   H2   single    0.970  0.020  1.090
 Q4S  C3   H3   single    0.970  0.020  1.090
 Q4S  C3   H4   single    0.970  0.020  1.090
 Q4S  C2   H5   single    0.970  0.020  1.090
 Q4S  C2   H6   single    0.970  0.020  1.090
 Q4S  C18  H7   single    0.930  0.020  1.080
 Q4S  C16  H8   single    0.930  0.020  1.080
 Q4S  C15  H9   single    0.930  0.020  1.080
 Q4S  C12  H10  single    0.970  0.020  1.090
 Q4S  C12  H11  single    0.970  0.020  1.090
 Q4S  C11  H12  single    0.970  0.020  1.090
 Q4S  C11  H13  single    0.970  0.020  1.090
 Q4S  C5   H14  single    0.930  0.020  1.080
 Q4S  C6   H15  single    0.930  0.020  1.080
 Q4S  C8   H16  single    0.930  0.020  1.080
 Q4S  C19  H17  single    0.970  0.020  1.090
 Q4S  C19  H18  single    0.970  0.020  1.090
 Q4S  C20  H19  single    0.970  0.020  1.090
 Q4S  C31  H20  single    0.970  0.020  1.090
 Q4S  C31  H21  single    0.970  0.020  1.090
 Q4S  C30  H22  single    0.970  0.020  1.090
 Q4S  C30  H23  single    0.970  0.020  1.090
 Q4S  C21  H24  single    0.970  0.020  1.090
 Q4S  C22  H25  single    0.970  0.020  1.090
 Q4S  C34  H26  single    0.970  0.020  1.090
 Q4S  C34  H27  single    0.970  0.020  1.090
 Q4S  C34  H28  single    0.970  0.020  1.090
 Q4S  C29  H29  single    0.930  0.020  1.080
 Q4S  C28  H30  single    0.930  0.020  1.080
 Q4S  C27  H31  single    0.970  0.020  1.090
 Q4S  C27  H32  single    0.970  0.020  1.090
 Q4S  C26  H33  single    0.970  0.020  1.090
 Q4S  C26  H34  single    0.970  0.020  1.090
 Q4S  C32  H35  single    0.970  0.020  1.090
 Q4S  C32  H36  single    0.970  0.020  1.090
 Q4S  C32  H37  single    0.970  0.020  1.090
 Q4S  C24  H38  single    0.970  0.020  1.090
 Q4S  C24  H39  single    0.970  0.020  1.090
 Q4S  O2   H40  single    0.850  0.020  0.980
 Q4S  N3   H41  single    0.860  0.020  1.020
 Q4S  C36  H42  single    0.970  0.020  1.090
 Q4S  C36  H43  single    0.970  0.020  1.090
 Q4S  C36  H44  single    0.970  0.020  1.090
 Q4S  C35  H45  single    0.970  0.020  1.090
 Q4S  C35  H46  single    0.970  0.020  1.090
 Q4S  C35  H47  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
 Q4S  H2   C4   H1   106.18  3.000
 Q4S  H2   C4   C1   109.10  3.000
 Q4S  H1   C4   C1   109.29  3.000
 Q4S  H2   C4   C3   111.01  3.000
 Q4S  H1   C4   C3   107.95  3.000
 Q4S  C1   C4   C3   113.07  3.000
 Q4S  H4   C3   H3   106.52  3.000
 Q4S  H4   C3   C2   110.24  3.000
 Q4S  H3   C3   C2   109.52  3.000
 Q4S  H4   C3   C4   110.07  3.000
 Q4S  H3   C3   C4   110.90  3.000
 Q4S  C2   C3   C4   109.56  3.000
 Q4S  H6   C2   H5   106.04  3.000
 Q4S  H6   C2   C13  109.17  3.000
 Q4S  H5   C2   C13  109.49  3.000
 Q4S  H6   C2   C3   109.48  3.000
 Q4S  H5   C2   C3   111.03  3.000
 Q4S  C13  C2   C3   111.47  3.000
 Q4S  C14  C13  C18  119.83  3.000
 Q4S  C14  C13  C2   121.82  3.000
 Q4S  C18  C13  C2   118.35  3.000
 Q4S  H7   C18  C17  120.14  3.000
 Q4S  H7   C18  C13  119.28  3.000
 Q4S  C17  C18  C13  120.58  3.000
 Q4S  C16  C17  CL1  119.67  3.000
 Q4S  C16  C17  C18  120.72  3.000
 Q4S  CL1  C17  C18  119.61  3.000
 Q4S  H8   C16  C15  120.42  3.000
 Q4S  H8   C16  C17  121.10  3.000
 Q4S  C15  C16  C17  118.48  3.000
 Q4S  H9   C15  C14  120.50  3.000
 Q4S  H9   C15  C16  117.13  3.000
 Q4S  C14  C15  C16  122.37  3.000
 Q4S  C1   C14  C15  119.53  3.000
 Q4S  C1   C14  C13  122.46  3.000
 Q4S  C15  C14  C13  118.01  3.000
 Q4S  C11  C1   C12  109.44  3.000
 Q4S  C12  C1   C14  107.39  3.000
 Q4S  C11  C1   C14  108.24  3.000
 Q4S  C12  C1   C4   110.90  3.000
 Q4S  C14  C1   C4   112.18  3.000
 Q4S  C11  C1   C4   108.63  3.000
 Q4S  H11  C12  H10  105.59  3.000
 Q4S  H11  C12  N1   109.61  3.000
 Q4S  H10  C12  N1   108.31  3.000
 Q4S  H11  C12  C1   108.30  3.000
 Q4S  H10  C12  C1   107.52  3.000
 Q4S  N1   C12  C1   116.90  3.000
 Q4S  H13  C11  H12  107.81  3.000
 Q4S  H13  C11  O1   106.17  3.000
 Q4S  H12  C11  O1   109.71  3.000
 Q4S  H13  C11  C1   109.72  3.000
 Q4S  H12  C11  C1   111.77  3.000
 Q4S  O1   C11  C1   111.45  3.000
 Q4S  C10  O1   C11  117.83  3.000
 Q4S  C9   C10  C5   120.60  3.000
 Q4S  C9   C10  O1   122.21  3.000
 Q4S  C5   C10  O1   117.04  3.000
 Q4S  H14  C5   C6   120.22  3.000
 Q4S  H14  C5   C10  118.72  3.000
 Q4S  C6   C5   C10  121.00  3.000
 Q4S  H15  C6   C7   121.02  3.000
 Q4S  H15  C6   C5   119.32  3.000
 Q4S  C7   C6   C5   119.65  3.000
 Q4S  C23  C7   C8   123.67  3.000
 Q4S  C23  C7   C6   117.11  3.000
 Q4S  C8   C7   C6   119.21  3.000
 Q4S  H16  C8   C9   118.15  3.000
 Q4S  H16  C8   C7   119.53  3.000
 Q4S  C9   C8   C7   122.32  3.000
 Q4S  N1   C9   C8   122.78  3.000
 Q4S  C8   C9   C10  117.03  3.000
 Q4S  N1   C9   C10  120.18  3.000
 Q4S  C19  N1   C9   120.25  3.000
 Q4S  C19  N1   C12  118.31  3.000
 Q4S  C9   N1   C12  118.09  3.000
 Q4S  H18  C19  H17  105.03  3.000
 Q4S  H18  C19  C20  108.78  3.000
 Q4S  H17  C19  C20  109.63  3.000
 Q4S  H18  C19  N1   108.78  3.000
 Q4S  H17  C19  N1   108.17  3.000
 Q4S  C20  C19  N1   115.90  3.000
 Q4S  H19  C20  C21  115.06  3.000
 Q4S  H19  C20  C31  116.55  3.000
 Q4S  C21  C20  C31   88.07  3.000
 Q4S  H19  C20  C19  110.04  3.000
 Q4S  C21  C20  C19  113.16  3.000
 Q4S  C31  C20  C19  112.54  3.000
 Q4S  H21  C31  H20  108.55  3.000
 Q4S  H21  C31  C30  112.92  3.000
 Q4S  H20  C31  C30  115.65  3.000
 Q4S  H21  C31  C20  113.09  3.000
 Q4S  H20  C31  C20  116.55  3.000
 Q4S  C30  C31  C20   89.20  3.000
 Q4S  H23  C30  H22  108.13  3.000
 Q4S  H23  C30  C21  116.71  3.000
 Q4S  H22  C30  C21  112.32  3.000
 Q4S  H23  C30  C31  117.29  3.000
 Q4S  H22  C30  C31  112.49  3.000
 Q4S  C21  C30  C31   89.06  3.000
 Q4S  H24  C21  C22  108.06  3.000
 Q4S  H24  C21  C30  115.75  3.000
 Q4S  C22  C21  C30  111.60  3.000
 Q4S  H24  C21  C20  115.42  3.000
 Q4S  C22  C21  C20  116.28  3.000
 Q4S  C30  C21  C20   88.96  3.000
 Q4S  H25  C22  C29  105.69  3.000
 Q4S  H25  C22  O4   109.26  3.000
 Q4S  C29  C22  O4   112.00  3.000
 Q4S  H25  C22  C21  104.90  3.000
 Q4S  O4   C22  C21  108.92  3.000
 Q4S  C29  C22  C21  115.65  3.000
 Q4S  C34  O4   C22  114.38  3.000
 Q4S  H28  C34  H27  108.06  3.000
 Q4S  H28  C34  H26  108.23  3.000
 Q4S  H27  C34  H26  108.23  3.000
 Q4S  H28  C34  O4   111.71  3.000
 Q4S  H27  C34  O4   112.79  3.000
 Q4S  H26  C34  O4   107.68  3.000
 Q4S  H29  C29  C28  119.07  3.000
 Q4S  H29  C29  C22  115.00  3.000
 Q4S  C28  C29  C22  125.58  3.000
 Q4S  H30  C28  C27  116.48  3.000
 Q4S  H30  C28  C29  119.38  3.000
 Q4S  C27  C28  C29  123.95  3.000
 Q4S  H32  C27  H31  105.36  3.000
 Q4S  H32  C27  C26  106.04  3.000
 Q4S  H31  C27  C26  110.40  3.000
 Q4S  H32  C27  C28  108.74  3.000
 Q4S  H31  C27  C28  109.59  3.000
 Q4S  C26  C27  C28  116.11  3.000
 Q4S  H34  C26  H33  107.28  3.000
 Q4S  H34  C26  N2   108.16  3.000
 Q4S  H33  C26  N2   109.07  3.000
 Q4S  H34  C26  C27  109.93  3.000
 Q4S  H33  C26  C27  108.51  3.000
 Q4S  N2   C26  C27  113.69  3.000
 Q4S  C25  N2   C32  121.13  3.000
 Q4S  C32  N2   C26  117.93  3.000
 Q4S  C25  N2   C26  120.11  3.000
 Q4S  H37  C32  H36  107.24  3.000
 Q4S  H37  C32  H35  107.10  3.000
 Q4S  H36  C32  H35  108.60  3.000
 Q4S  H37  C32  N2   109.53  3.000
 Q4S  H36  C32  N2   112.09  3.000
 Q4S  H35  C32  N2   112.04  3.000
 Q4S  C24  C25  O3   120.97  3.000
 Q4S  O3   C25  N2   123.38  3.000
 Q4S  C24  C25  N2   115.64  3.000
 Q4S  H39  C24  H38  105.23  3.000
 Q4S  H39  C24  C23  107.79  3.000
 Q4S  H38  C24  C23  110.86  3.000
 Q4S  H39  C24  C25  107.93  3.000
 Q4S  H38  C24  C25  111.21  3.000
 Q4S  C23  C24  C25  113.39  3.000
 Q4S  C33  C23  O2   107.88  3.000
 Q4S  C33  C23  C24  105.53  3.000
 Q4S  O2   C23  C24  110.82  3.000
 Q4S  C24  C23  C7   115.79  3.000
 Q4S  C33  C23  C7   105.30  3.000
 Q4S  O2   C23  C7   110.93  3.000
 Q4S  H40  O2   C23  105.98  3.000
 Q4S  N3   C33  O5   123.43  3.000
 Q4S  N3   C33  C23  115.05  3.000
 Q4S  O5   C33  C23  121.52  3.000
 Q4S  H41  N3   S1   116.66  3.000
 Q4S  H41  N3   C33  119.39  3.000
 Q4S  S1   N3   C33  123.93  3.000
 Q4S  N4   S1   O7   108.63  3.000
 Q4S  N4   S1   O6   108.68  3.000
 Q4S  O7   S1   O6   120.26  3.000
 Q4S  N4   S1   N3   107.65  3.000
 Q4S  O7   S1   N3   108.75  3.000
 Q4S  O6   S1   N3   102.16  3.000
 Q4S  C35  N4   C36  115.04  3.000
 Q4S  C36  N4   S1   117.44  3.000
 Q4S  C35  N4   S1   121.36  3.000
 Q4S  H44  C36  H43  109.01  3.000
 Q4S  H44  C36  H42  107.81  3.000
 Q4S  H43  C36  H42  108.59  3.000
 Q4S  H44  C36  N4   111.43  3.000
 Q4S  H43  C36  N4   111.76  3.000
 Q4S  H42  C36  N4   108.12  3.000
 Q4S  H47  C35  H46  108.82  3.000
 Q4S  H47  C35  H45  108.17  3.000
 Q4S  H46  C35  H45  109.21  3.000
 Q4S  H47  C35  N4   107.33  3.000
 Q4S  H46  C35  N4   112.10  3.000
 Q4S  H45  C35  N4   111.09  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
 Q4S  CONST_01  C16  C17  C18  C13     0.00   0.0  0
 Q4S  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 Q4S  CONST_03  C15  C16  C17  C18     0.00   0.0  0
 Q4S  CONST_04  C15  C14  C13  C18     0.00   0.0  0
 Q4S  CONST_05  C14  C15  C16  C17     0.00   0.0  0
 Q4S  CONST_06  C14  C13  C18  C17     0.00   0.0  0
 Q4S  CONST_07  C7   C6   C5   C10     0.00   0.0  0
 Q4S  CONST_08  C8   C7   C6   C5      0.00   0.0  0
 Q4S  CONST_09  C9   C8   C7   C6      0.00   0.0  0
 Q4S  CONST_10  C1   C14  C13  C2      0.00   0.0  0
 Q4S  CONST_11  C1   C14  C13  C18   180.00   0.0  0
 Q4S  CONST_12  C1   C14  C15  C16   180.00   0.0  0
 Q4S  CONST_13  C24  C25  N2   C26   180.00   0.0  0
 Q4S  CONST_14  CL1  C17  C18  C13   180.00   0.0  0
 Q4S  CONST_15  C15  C16  C17  CL1   180.00   0.0  0
 Q4S  CONST_16  O3   C25  N2   C26     0.00   0.0  0
 Q4S  CONST_17  C24  C25  N2   C32     0.00   0.0  0
 Q4S  CONST_18  H7   C18  C13  C2      0.00   0.0  0
 Q4S  CONST_19  H9   C15  C14  C13   180.00   0.0  0
 Q4S  CONST_20  H8   C16  C17  C18   180.00   0.0  0
 Q4S  CONST_21  H15  C6   C5   C10   180.00   0.0  0
 Q4S  CONST_22  H16  C8   C7   C6    180.00   0.0  0
 Q4S  CONST_23  H14  C5   C6   C7    180.00   0.0  0
 Q4S  CONST_24  O3   C25  N2   C32   180.00   0.0  0
 Q4S  CONST_25  S1   N3   C33  C23   180.00   0.0  0
 Q4S  CONST_26  H41  N3   C33  C23     0.00   0.0  0
 Q4S  CONST_27  S1   N3   C33  O5      0.00   0.0  0
 Q4S  Var_01    C27  C28  C29  C22  -167.55   0.0  0
 Q4S  Var_02    C13  C2   C3   C4     53.04  30.0  1
 Q4S  Var_03    C18  C13  C2   C3    156.44  30.0  1
 Q4S  Var_04    C1   C4   C3   C2    -62.44  30.0  1
 Q4S  Var_05    C21  C30  C31  C20   -16.40  30.0  1
 Q4S  Var_06    C26  C27  C28  C29  -104.48  30.0  1
 Q4S  Var_07    N2   C26  C27  C28    61.31  30.0  1
 Q4S  Var_08    C25  N2   C26  C27  -134.80  30.0  1
 Q4S  Var_09    C23  C24  C25  N2    179.79  30.0  1
 Q4S  Var_10    H29  C29  C28  C27     5.30   0.0  0
 Q4S  Var_11    H35  C32  N2   C26   111.52  30.0  3
 Q4S  Var_12    H26  C34  O4   C22   178.74  30.0  3
 Q4S  Var_13    O6   S1   N3   C33  -178.18  30.0  3
 Q4S  Var_14    C35  N4   S1   N3    -93.53  30.0  3
 Q4S  Var_15    H45  C35  N4   S1    -30.11  30.0  3
 Q4S  Var_16    H42  C36  N4   S1    150.63  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
 Q4S  chir_01  C1   C14  C4   C12  negativ
 Q4S  chir_02  C20  C21  C31  C19  negativ
 Q4S  chir_03  C21  C20  C30  C22  negativ
 Q4S  chir_04  C22  O4   C29  C21  negativ
 Q4S  chir_05  C23  C7   C33  C24  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
 Q4S  plan-1  O1   0.020
 Q4S  plan-1  C10  0.020
 Q4S  plan-1  C5   0.020
 Q4S  plan-1  C6   0.020
 Q4S  plan-1  C7   0.020
 Q4S  plan-1  C8   0.020
 Q4S  plan-1  C9   0.020
 Q4S  plan-1  N1   0.020
 Q4S  plan-1  C23  0.020
 Q4S  plan-1  H14  0.020
 Q4S  plan-1  H15  0.020
 Q4S  plan-1  H16  0.020
 Q4S  plan-2  C2   0.020
 Q4S  plan-2  C13  0.020
 Q4S  plan-2  C18  0.020
 Q4S  plan-2  C17  0.020
 Q4S  plan-2  CL1  0.020
 Q4S  plan-2  C16  0.020
 Q4S  plan-2  C15  0.020
 Q4S  plan-2  C14  0.020
 Q4S  plan-2  C1   0.020
 Q4S  plan-2  H7   0.020
 Q4S  plan-2  H8   0.020
 Q4S  plan-2  H9   0.020
 Q4S  plan-3  C26  0.020
 Q4S  plan-3  N2   0.020
 Q4S  plan-3  C32  0.020
 Q4S  plan-3  C25  0.020
 Q4S  plan-3  O3   0.020
 Q4S  plan-3  C24  0.020
 Q4S  plan-4  C23  0.020
 Q4S  plan-4  C33  0.020
 Q4S  plan-4  O5   0.020
 Q4S  plan-4  N3   0.020
 Q4S  plan-4  S1   0.020
 Q4S  plan-4  H41  0.020
 Q4S  plan-5  C22  0.020
 Q4S  plan-5  C29  0.020
 Q4S  plan-5  C28  0.020
 Q4S  plan-5  C27  0.020
 Q4S  plan-5  H29  0.020
 Q4S  plan-5  H30  0.020

