# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Nov 25 02:32:17 2022
#   Inital geometry file: a 209 line input string
#   Ligand name: 4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenyl beta-D-glucopyranosiduronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)NCC#Cc1ccc(cc1)N2[C@@H]([C@@H](CC[C@H](O)c3ccc(F)cc3)C2=O)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)cc4
#
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
 QO1  QO1  "4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenyl beta-D-glucopyranosiduronic acid"  ligand  84  49  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QO1
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
 QO1  C01  C  CR6   0   0.519  182.0584  115.8092  139.2604
 QO1  C02  C  CR16  0  -0.409  183.2328  115.1673  138.9248
 QO1  C03  C  CR16  0  -0.296  183.5251  114.9869  137.5793
 QO1  C04  C  CR16  0  -0.398  181.1739  116.2678  138.3019
 QO1  C05  C  CR16  0  -0.279  181.4872  116.0816  136.9633
 QO1  C06  C  CR6   0   0.123  182.6676  115.4451  136.5855
 QO1  C07  C  CH1   0  -0.032  183.0442  115.2905  135.1346
 QO1  C08  C  CH2   0  -0.475  183.4518  116.6451  134.5428
 QO1  C09  C  CH2   0  -0.456  184.1453  116.5796  133.1798
 QO1  C10  C  C     0  -0.463  185.4651  115.8366  133.2577
 QO1  C11  C  C     0  -0.137  186.5813  116.4430  134.1507
 QO1  C12  C  CR6   0   0.160  186.9715  115.6855  135.3804
 QO1  C13  C  CR16  0  -0.292  186.8555  116.2822  136.6271
 QO1  C14  C  CR16  0  -0.345  187.1243  115.5842  137.7974
 QO1  C15  C  CR16  0  -0.301  187.3962  114.3595  135.3194
 QO1  C16  C  CR16  0  -0.328  187.6567  113.6453  136.4733
 QO1  C17  C  CR6   0   0.362  187.5047  114.2502  137.7203
 QO1  C18  C  CH1   0   0.266  187.2914  113.8447  140.0450
 QO1  C19  C  CH1   0   0.006  187.1039  112.5975  140.8964
 QO1  C20  C  CH1   0  -0.014  186.7420  113.0282  142.3125
 QO1  C21  C  CH1   0  -0.002  187.7684  114.0121  142.8686
 QO1  C22  C  CH1   0  -0.075  187.9011  115.1820  141.8672
 QO1  C23  C  C     0   0.497  188.9923  116.1476  142.2788
 QO1  C24  C  C     0   0.557  186.4723  115.9448  132.1254
 QO1  C25  C  CR6   0   0.362  188.7844  116.7303  132.8300
 QO1  C26  C  CR16  0  -0.306  189.4925  116.4487  131.6582
 QO1  C27  C  CR16  0  -0.282  190.8125  116.8407  131.5393
 QO1  C28  C  CR6   0  -0.119  191.4609  117.5178  132.5763
 QO1  C29  C  CR16  0  -0.279  190.7435  117.7937  133.7426
 QO1  C30  C  CR16  0  -0.307  189.4232  117.4071  133.8705
 QO1  C31  C  CSP   0   0.235  192.8212  117.9224  132.4509
 QO1  C32  C  CSP   0  -0.032  193.9686  118.2780  132.3496
 QO1  C33  C  CH2   0  -0.489  195.3524  118.7369  132.2416
 QO1  C34  C  CH3   0  -0.799  194.3197  118.5869  129.0107
 QO1  F01  F  F     0  -0.317  181.7648  115.9927  140.5589
 QO1  N01  N  N     0  -0.570  187.4642  116.3418  132.9844
 QO1  N02  N  NC1   0  -0.718  195.5877  119.7256  131.1981
 QO1  O01  O  O2    0  -0.488  187.7502  113.4589  138.7959
 QO1  O02  O  OH1   0  -0.657  187.3076  114.4311  144.1233
 QO1  O03  O  OH1   0  -0.662  186.6594  111.8646  143.0927
 QO1  O04  O  OH1   0  -0.662  186.0861  111.8378  140.3042
 QO1  O05  O  O2    0  -0.490  188.2638  114.6831  140.6063
 QO1  O07  O  OH1   0  -0.584  188.5688  116.9865  143.2117
 QO1  O08  O  OS    0  -0.662  196.1295  120.4795  128.8959
 QO1  O09  O  OS    0  -0.664  196.8336  118.1959  129.6704
 QO1  O10  O  O     0  -0.424  186.4604  115.7757  130.9331
 QO1  O11  O  OH1   0  -0.664  181.9494  114.7151  134.4538
 QO1  S01  S  S     0   1.337  195.8446  119.2612  129.6349
 QO1  H1   H  HCR6  0   0.283  183.9048  114.8085  139.6939
 QO1  H2   H  HCR6  0   0.259  184.4432  114.4808  137.3060
 QO1  H3   H  HCR6  0   0.275  180.2573  116.7636  138.5944
 QO1  H4   H  HCR6  0   0.260  180.7983  116.4436  136.2108
 QO1  H5   H  HCH1  0   0.224  183.9117  114.6169  135.0981
 QO1  H6   H  HCH2  0   0.252  182.5604  117.2748  134.4690
 QO1  H7   H  HCH2  0   0.244  184.1147  117.1477  135.2526
 QO1  H8   H  HCH2  0   0.248  183.5044  116.1071  132.4302
 QO1  H9   H  HCH2  0   0.256  184.3164  117.6002  132.8280
 QO1  H10  H  H     0   0.309  185.3081  114.7801  133.4965
 QO1  H12  H  H     0   0.286  186.3783  117.4891  134.4019
 QO1  H13  H  HCR6  0   0.261  186.5445  117.3181  136.6995
 QO1  H14  H  HCR6  0   0.287  187.0276  116.1002  138.7428
 QO1  H15  H  HCR6  0   0.260  187.5127  113.8648  134.3618
 QO1  H16  H  HCR6  0   0.268  187.9664  112.6094  136.4170
 QO1  H17  H  HCH1  0   0.229  186.3274  114.3759  139.9648
 QO1  H18  H  HCH1  0   0.230  188.0594  112.0502  140.9263
 QO1  H19  H  HCH1  0   0.223  185.7696  113.5469  142.2722
 QO1  H20  H  HCH1  0   0.244  188.7418  113.5071  142.9363
 QO1  H21  H  HCH1  0   0.270  186.9414  115.7194  141.8244
 QO1  H23  H  HCR6  0   0.278  189.0187  115.9230  130.8423
 QO1  H24  H  HCR6  0   0.265  191.3511  116.6158  130.6279
 QO1  H25  H  HCR6  0   0.264  191.2241  118.3190  134.5573
 QO1  H26  H  HCR6  0   0.281  188.8932  117.6411  134.7840
 QO1  H27  H  HCH2  0   0.303  195.6546  119.1883  133.1882
 QO1  H28  H  HCH2  0   0.294  196.0254  117.8929  132.0845
 QO1  H29  H  HCH3  0   0.303  194.4769  118.3248  127.9652
 QO1  H30  H  HCH3  0   0.291  194.0469  117.6997  129.5775
 QO1  H31  H  HCH3  0   0.291  193.5375  119.3383  129.0934
 QO1  H32  H  HNC1  0   0.418  195.0187  120.5623  131.2735
 QO1  H33  H  HOH1  0   0.463  188.0537  114.6581  144.6856
 QO1  H34  H  HOH1  0   0.456  186.2875  112.0974  143.9497
 QO1  H35  H  HOH1  0   0.456  185.9240  111.0663  140.8574
 QO1  H36  H  HOH1  0   0.486  189.2955  117.5621  143.4984
 QO1  H37  H  HOH1  0   0.452  182.1777  114.6181  133.5237
 QO1  O06  O  O     0  -0.414  190.1066  116.1342  141.8307

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
 QO1  C01  C02  aromatic  1.380  0.020  1.380
 QO1  C01  C04  aromatic  1.383  0.020  1.383
 QO1  C01  F01  single    1.344  0.020  1.344
 QO1  C02  C03  aromatic  1.389  0.020  1.389
 QO1  C03  C06  aromatic  1.390  0.020  1.390
 QO1  C04  C05  aromatic  1.387  0.020  1.387
 QO1  C05  C06  aromatic  1.393  0.020  1.393
 QO1  C06  C07  single    1.507  0.020  1.507
 QO1  C07  C08  single    1.533  0.020  1.533
 QO1  C07  O11  single    1.412  0.020  1.412
 QO1  C08  C09  single    1.531  0.020  1.531
 QO1  C09  C10  single    1.516  0.020  1.516
 QO1  C10  C11  single    1.553  0.020  1.553
 QO1  C11  C12  single    1.496  0.020  1.496
 QO1  C11  N01  single    1.466  0.020  1.466
 QO1  C12  C13  aromatic  1.387  0.020  1.387
 QO1  C12  C15  aromatic  1.394  0.020  1.394
 QO1  C13  C14  aromatic  1.389  0.020  1.389
 QO1  C14  C17  aromatic  1.389  0.020  1.389
 QO1  C15  C16  aromatic  1.382  0.020  1.382
 QO1  C16  C17  aromatic  1.394  0.020  1.394
 QO1  C17  O01  single    1.358  0.020  1.358
 QO1  C18  C19  single    1.522  0.020  1.522
 QO1  C18  O01  single    1.385  0.020  1.385
 QO1  C18  O05  single    1.401  0.020  1.401
 QO1  C19  C20  single    1.524  0.020  1.524
 QO1  C19  O04  single    1.401  0.020  1.401
 QO1  C20  C21  single    1.527  0.020  1.527
 QO1  C20  O03  single    1.403  0.020  1.403
 QO1  C21  C22  single    1.546  0.020  1.546
 QO1  C21  O02  single    1.401  0.020  1.401
 QO1  C22  C23  single    1.514  0.020  1.514
 QO1  C22  O05  single    1.404  0.020  1.404
 QO1  C23  O06  double    1.201  0.020  1.201
 QO1  C23  O07  single    1.324  0.020  1.324
 QO1  C24  N01  single    1.371  0.020  1.371
 QO1  C24  O10  double    1.204  0.020  1.204
 QO1  C25  C26  aromatic  1.398  0.020  1.398
 QO1  C25  C30  aromatic  1.396  0.020  1.396
 QO1  C25  N01  single    1.385  0.020  1.385
 QO1  C26  C27  aromatic  1.382  0.020  1.382
 QO1  C27  C28  aromatic  1.398  0.020  1.398
 QO1  C28  C29  aromatic  1.397  0.020  1.397
 QO1  C28  C31  single    1.425  0.020  1.425
 QO1  C29  C30  aromatic  1.382  0.020  1.382
 QO1  C31  C32  triple    1.206  0.020  1.206
 QO1  C32  C33  single    1.462  0.020  1.462
 QO1  C33  N02  single    1.457  0.020  1.457
 QO1  C34  S01  single    1.780  0.020  1.780
 QO1  N02  S01  single    1.651  0.020  1.651
 QO1  O08  S01  double    1.453  0.020  1.453
 QO1  O09  S01  double    1.454  0.020  1.454
 QO1  C02  H1   single    0.930  0.020  1.080
 QO1  C03  H2   single    0.930  0.020  1.080
 QO1  C04  H3   single    0.930  0.020  1.080
 QO1  C05  H4   single    0.930  0.020  1.080
 QO1  C07  H5   single    0.970  0.020  1.090
 QO1  C08  H6   single    0.970  0.020  1.090
 QO1  C08  H7   single    0.970  0.020  1.090
 QO1  C09  H8   single    0.970  0.020  1.090
 QO1  C09  H9   single    0.970  0.020  1.090
 QO1  C10  H10  single    0.970  0.020  1.090
 QO1  C11  H12  single    0.970  0.020  1.090
 QO1  C13  H13  single    0.930  0.020  1.080
 QO1  C14  H14  single    0.930  0.020  1.080
 QO1  C15  H15  single    0.930  0.020  1.080
 QO1  C16  H16  single    0.930  0.020  1.080
 QO1  C18  H17  single    0.970  0.020  1.090
 QO1  C19  H18  single    0.970  0.020  1.090
 QO1  C20  H19  single    0.970  0.020  1.090
 QO1  C21  H20  single    0.970  0.020  1.090
 QO1  C22  H21  single    0.970  0.020  1.090
 QO1  C26  H23  single    0.930  0.020  1.080
 QO1  C27  H24  single    0.930  0.020  1.080
 QO1  C29  H25  single    0.930  0.020  1.080
 QO1  C30  H26  single    0.930  0.020  1.080
 QO1  C33  H27  single    0.970  0.020  1.090
 QO1  C33  H28  single    0.970  0.020  1.090
 QO1  C34  H29  single    0.970  0.020  1.090
 QO1  C34  H30  single    0.970  0.020  1.090
 QO1  C34  H31  single    0.970  0.020  1.090
 QO1  N02  H32  single    0.890  0.020  1.040
 QO1  O02  H33  single    0.850  0.020  0.980
 QO1  O03  H34  single    0.850  0.020  0.980
 QO1  O04  H35  single    0.850  0.020  0.980
 QO1  O07  H36  single    0.850  0.020  0.980
 QO1  O11  H37  single    0.850  0.020  0.980
 QO1  C10  C24  single    1.519  0.020  1.519

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
 QO1  F01  C01  C04  119.00  3.000
 QO1  F01  C01  C02  118.98  3.000
 QO1  C04  C01  C02  122.02  3.000
 QO1  H1   C02  C03  120.97  3.000
 QO1  H1   C02  C01  120.65  3.000
 QO1  C03  C02  C01  118.38  3.000
 QO1  H2   C03  C06  119.76  3.000
 QO1  H2   C03  C02  118.91  3.000
 QO1  C06  C03  C02  121.33  3.000
 QO1  H3   C04  C05  120.90  3.000
 QO1  H3   C04  C01  120.42  3.000
 QO1  C05  C04  C01  118.68  3.000
 QO1  H4   C05  C06  120.22  3.000
 QO1  H4   C05  C04  118.82  3.000
 QO1  C06  C05  C04  120.95  3.000
 QO1  C07  C06  C05  121.31  3.000
 QO1  C07  C06  C03  120.02  3.000
 QO1  C05  C06  C03  118.64  3.000
 QO1  H5   C07  O11  110.26  3.000
 QO1  H5   C07  C08  108.60  3.000
 QO1  O11  C07  C08  112.34  3.000
 QO1  H5   C07  C06  106.99  3.000
 QO1  O11  C07  C06  108.20  3.000
 QO1  C08  C07  C06  110.33  3.000
 QO1  H7   C08  H6   105.85  3.000
 QO1  H7   C08  C09  108.84  3.000
 QO1  H6   C08  C09  109.50  3.000
 QO1  H7   C08  C07  108.46  3.000
 QO1  H6   C08  C07  108.54  3.000
 QO1  C09  C08  C07  115.23  3.000
 QO1  H9   C09  H8   105.93  3.000
 QO1  H9   C09  C10  109.74  3.000
 QO1  H8   C09  C10  109.48  3.000
 QO1  H9   C09  C08  108.51  3.000
 QO1  H8   C09  C08  111.30  3.000
 QO1  C10  C09  C08  111.69  3.000
 QO1  H10  C10  C24  109.05  3.000
 QO1  C24  C10  C11   85.65  3.000
 QO1  H10  C10  C11  110.77  3.000
 QO1  C24  C10  C09  120.25  3.000
 QO1  H10  C10  C09  111.06  3.000
 QO1  C11  C10  C09  117.63  3.000
 QO1  H12  C11  N01  111.10  3.000
 QO1  H12  C11  C12  110.10  3.000
 QO1  N01  C11  C12  117.51  3.000
 QO1  H12  C11  C10  111.83  3.000
 QO1  N01  C11  C10   87.04  3.000
 QO1  C12  C11  C10  117.55  3.000
 QO1  C15  C12  C13  118.30  3.000
 QO1  C15  C12  C11  121.68  3.000
 QO1  C13  C12  C11  119.95  3.000
 QO1  H13  C13  C14  118.65  3.000
 QO1  H13  C13  C12  119.67  3.000
 QO1  C14  C13  C12  121.67  3.000
 QO1  H14  C14  C17  122.08  3.000
 QO1  H14  C14  C13  118.66  3.000
 QO1  C17  C14  C13  119.26  3.000
 QO1  H15  C15  C16  118.78  3.000
 QO1  H15  C15  C12  120.37  3.000
 QO1  C16  C15  C12  120.84  3.000
 QO1  H16  C16  C17  119.52  3.000
 QO1  H16  C16  C15  120.33  3.000
 QO1  C17  C16  C15  120.14  3.000
 QO1  O01  C17  C16  115.85  3.000
 QO1  O01  C17  C14  124.41  3.000
 QO1  C16  C17  C14  119.74  3.000
 QO1  H17  C18  O05  110.32  3.000
 QO1  H17  C18  O01  110.96  3.000
 QO1  O05  C18  O01  107.33  3.000
 QO1  H17  C18  C19  109.12  3.000
 QO1  O05  C18  C19  110.60  3.000
 QO1  O01  C18  C19  108.48  3.000
 QO1  H18  C19  O04  111.85  3.000
 QO1  H18  C19  C20  108.73  3.000
 QO1  O04  C19  C20  111.93  3.000
 QO1  H18  C19  C18  108.39  3.000
 QO1  O04  C19  C18  107.30  3.000
 QO1  C20  C19  C18  108.52  3.000
 QO1  H19  C20  O03  111.00  3.000
 QO1  H19  C20  C21  107.64  3.000
 QO1  O03  C20  C21  111.81  3.000
 QO1  H19  C20  C19  107.96  3.000
 QO1  O03  C20  C19  107.24  3.000
 QO1  C21  C20  C19  111.16  3.000
 QO1  H20  C21  O02  111.94  3.000
 QO1  H20  C21  C22  108.17  3.000
 QO1  O02  C21  C22  112.47  3.000
 QO1  H20  C21  C20  108.77  3.000
 QO1  O02  C21  C20  107.33  3.000
 QO1  C22  C21  C20  108.04  3.000
 QO1  H21  C22  O05  111.34  3.000
 QO1  H21  C22  C23  109.12  3.000
 QO1  O05  C22  C23  106.54  3.000
 QO1  H21  C22  C21  108.66  3.000
 QO1  O05  C22  C21  109.58  3.000
 QO1  C23  C22  C21  111.62  3.000
 QO1  O07  C23  O06  124.51  3.000
 QO1  O07  C23  C22  111.41  3.000
 QO1  O06  C23  C22  124.06  3.000
 QO1  O10  C24  N01  131.93  3.000
 QO1  O10  C24  C10  136.16  3.000
 QO1  N01  C24  C10   91.91  3.000
 QO1  N01  C25  C30  119.28  3.000
 QO1  N01  C25  C26  121.32  3.000
 QO1  C30  C25  C26  119.39  3.000
 QO1  H23  C26  C27  119.47  3.000
 QO1  H23  C26  C25  120.61  3.000
 QO1  C27  C26  C25  119.92  3.000
 QO1  H24  C27  C28  119.64  3.000
 QO1  H24  C27  C26  119.26  3.000
 QO1  C28  C27  C26  121.10  3.000
 QO1  C31  C28  C29  120.52  3.000
 QO1  C31  C28  C27  121.00  3.000
 QO1  C29  C28  C27  118.48  3.000
 QO1  H25  C29  C30  119.38  3.000
 QO1  H25  C29  C28  119.77  3.000
 QO1  C30  C29  C28  120.85  3.000
 QO1  H26  C30  C29  119.06  3.000
 QO1  H26  C30  C25  120.68  3.000
 QO1  C29  C30  C25  120.26  3.000
 QO1  C32  C31  C28  180.00  3.000
 QO1  C33  C32  C31  180.00  3.000
 QO1  H28  C33  H27  105.91  3.000
 QO1  H28  C33  N02  108.81  3.000
 QO1  H27  C33  N02  107.21  3.000
 QO1  H28  C33  C32  110.59  3.000
 QO1  H27  C33  C32  109.14  3.000
 QO1  N02  C33  C32  114.76  3.000
 QO1  H31  C34  H30  110.10  3.000
 QO1  H31  C34  H29  110.06  3.000
 QO1  H30  C34  H29  109.88  3.000
 QO1  H31  C34  S01  109.13  3.000
 QO1  H30  C34  S01  109.94  3.000
 QO1  H29  C34  S01  107.70  3.000
 QO1  C25  N01  C24  134.52  3.000
 QO1  C25  N01  C11  130.04  3.000
 QO1  C24  N01  C11   94.75  3.000
 QO1  H32  N02  S01  112.93  3.000
 QO1  H32  N02  C33  114.58  3.000
 QO1  S01  N02  C33  120.83  3.000
 QO1  C18  O01  C17  119.48  3.000
 QO1  H33  O02  C21  109.83  3.000
 QO1  H34  O03  C20  108.49  3.000
 QO1  H35  O04  C19  108.28  3.000
 QO1  C22  O05  C18  113.15  3.000
 QO1  H36  O07  C23  110.15  3.000
 QO1  H37  O11  C07  108.84  3.000
 QO1  O09  S01  O08  119.56  3.000
 QO1  O09  S01  N02  106.79  3.000
 QO1  O08  S01  N02  106.03  3.000
 QO1  O09  S01  C34  108.28  3.000
 QO1  O08  S01  C34  107.89  3.000
 QO1  N02  S01  C34  107.77  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
 QO1  CONST_01  C06  C03  C02  C01     0.00   0.0  0
 QO1  CONST_02  C06  C05  C04  C01     0.00   0.0  0
 QO1  CONST_03  C05  C04  C01  C02     0.00   0.0  0
 QO1  CONST_04  C05  C06  C03  C02     0.00   0.0  0
 QO1  CONST_05  C04  C01  C02  C03     0.00   0.0  0
 QO1  CONST_06  C04  C05  C06  C03     0.00   0.0  0
 QO1  CONST_07  C17  C14  C13  C12     0.00   0.0  0
 QO1  CONST_08  C17  C16  C15  C12     0.00   0.0  0
 QO1  CONST_09  C16  C15  C12  C13     0.00   0.0  0
 QO1  CONST_10  C16  C17  C14  C13     0.00   0.0  0
 QO1  CONST_11  C15  C12  C13  C14     0.00   0.0  0
 QO1  CONST_12  C15  C16  C17  C14     0.00   0.0  0
 QO1  CONST_13  C28  C27  C26  C25     0.00   0.0  0
 QO1  CONST_14  C28  C29  C30  C25     0.00   0.0  0
 QO1  CONST_15  C29  C30  C25  C26     0.00   0.0  0
 QO1  CONST_16  C29  C28  C27  C26     0.00   0.0  0
 QO1  CONST_17  C30  C25  C26  C27     0.00   0.0  0
 QO1  CONST_18  C30  C29  C28  C27     0.00   0.0  0
 QO1  CONST_19  C14  C13  C12  C11   180.00   0.0  0
 QO1  CONST_20  C16  C15  C12  C11   180.00   0.0  0
 QO1  CONST_21  N01  C25  C26  C27   180.00   0.0  0
 QO1  CONST_22  N01  C25  C30  C29   180.00   0.0  0
 QO1  CONST_23  C11  N01  C24  C10     0.00   0.0  0
 QO1  CONST_24  C25  N01  C24  C10   180.00   0.0  0
 QO1  CONST_25  C07  C06  C03  C02   180.00   0.0  0
 QO1  CONST_26  F01  C01  C02  C03   180.00   0.0  0
 QO1  CONST_27  C07  C06  C05  C04   180.00   0.0  0
 QO1  CONST_28  F01  C01  C04  C05   180.00   0.0  0
 QO1  CONST_29  O01  C17  C14  C13   180.00   0.0  0
 QO1  CONST_30  O01  C17  C16  C15   180.00   0.0  0
 QO1  CONST_31  C31  C28  C27  C26   180.00   0.0  0
 QO1  CONST_32  C31  C28  C29  C30   180.00   0.0  0
 QO1  CONST_33  O10  C24  N01  C11   180.00   0.0  0
 QO1  CONST_34  O10  C24  N01  C25     0.00   0.0  0
 QO1  CONST_35  H2   C03  C02  C01   180.00   0.0  0
 QO1  CONST_36  H4   C05  C04  C01   180.00   0.0  0
 QO1  CONST_37  H3   C04  C01  C02   180.00   0.0  0
 QO1  CONST_38  H4   C05  C06  C03   180.00   0.0  0
 QO1  CONST_39  H1   C02  C01  C04   180.00   0.0  0
 QO1  CONST_40  H2   C03  C06  C05   180.00   0.0  0
 QO1  CONST_41  H1   C02  C03  C06   180.00   0.0  0
 QO1  CONST_42  H3   C04  C05  C06   180.00   0.0  0
 QO1  CONST_43  H13  C13  C12  C11     0.00   0.0  0
 QO1  CONST_44  H15  C15  C12  C11     0.00   0.0  0
 QO1  CONST_45  H14  C14  C13  C12   180.00   0.0  0
 QO1  CONST_46  H16  C16  C15  C12   180.00   0.0  0
 QO1  CONST_47  H15  C15  C12  C13   180.00   0.0  0
 QO1  CONST_48  H16  C16  C17  C14   180.00   0.0  0
 QO1  CONST_49  H13  C13  C12  C15   180.00   0.0  0
 QO1  CONST_50  H14  C14  C17  C16   180.00   0.0  0
 QO1  CONST_51  H13  C13  C14  C17   180.00   0.0  0
 QO1  CONST_52  H15  C15  C16  C17   180.00   0.0  0
 QO1  CONST_53  H24  C27  C26  C25   180.00   0.0  0
 QO1  CONST_54  H25  C29  C30  C25   180.00   0.0  0
 QO1  CONST_55  H26  C30  C25  C26   180.00   0.0  0
 QO1  CONST_56  H25  C29  C28  C27   180.00   0.0  0
 QO1  CONST_57  H23  C26  C27  C28   180.00   0.0  0
 QO1  CONST_58  H26  C30  C29  C28   180.00   0.0  0
 QO1  CONST_59  H24  C27  C28  C29   180.00   0.0  0
 QO1  CONST_60  H23  C26  C25  C30   180.00   0.0  0
 QO1  CONST_61  H23  C26  C25  N01     0.00   0.0  0
 QO1  CONST_62  H26  C30  C25  N01     0.00   0.0  0
 QO1  CONST_63  H36  O07  C23  C22   180.00   0.0  0
 QO1  CONST_64  H36  O07  C23  O06     0.00   0.0  0
 QO1  Var_01    C26  C25  N01  C11   174.79  30.0  2
 QO1  Var_02    C30  C25  N01  C11    -4.69  30.0  2
 QO1  Var_03    C26  C25  N01  C24   -17.26  30.0  2
 QO1  Var_04    C30  C25  N01  C24   163.27  30.0  2
 QO1  Var_05    C18  O01  C17  C14    17.19  30.0  2
 QO1  Var_06    C18  O01  C17  C16  -162.87  30.0  2
 QO1  Var_07    C10  C09  C08  C07   -63.21  30.0  3
 QO1  Var_08    C33  C32  C31  C28     7.30  30.0  1
 QO1  Var_09    H6   C08  C09  C10   174.12  30.0  1
 QO1  Var_10    H7   C08  C09  C10    58.84  30.0  1
 QO1  Var_11    N02  C33  C32  C31   -76.50  30.0  3
 QO1  Var_12    S01  N02  C33  C32   -83.69  30.0  3
 QO1  Var_13    C34  S01  N02  C33    68.42  30.0  3
 QO1  Var_14    O08  S01  N02  C33  -176.25  30.0  3
 QO1  Var_15    O09  S01  N02  C33   -47.73  30.0  3
 QO1  Var_16    H8   C09  C08  C07    59.50  30.0  3
 QO1  Var_17    H9   C09  C08  C07   175.69  30.0  3
 QO1  Var_18    H27  C33  C32  C31    43.83  30.0  3
 QO1  Var_19    H28  C33  C32  C31   159.95  30.0  3
 QO1  Var_20    H32  N02  C33  C32    56.84  30.0  3
 QO1  Var_21    H32  N02  S01  C34   -72.70  30.0  2
 QO1  Var_22    H29  C34  S01  N02   177.35  30.0  3
 QO1  Var_23    H30  C34  S01  N02   -62.95  30.0  3
 QO1  Var_24    H31  C34  S01  N02    57.89  30.0  3
 QO1  Var_25    H29  C34  S01  O08    63.25  30.0  3
 QO1  Var_26    H30  C34  S01  O08  -177.04  30.0  3
 QO1  Var_27    H31  C34  S01  O08   -56.20  30.0  3
 QO1  Var_28    H32  N02  S01  O08    42.63  30.0  2
 QO1  Var_29    H29  C34  S01  O09   -67.48  30.0  3
 QO1  Var_30    H30  C34  S01  O09    52.22  30.0  3
 QO1  Var_31    H31  C34  S01  O09   173.06  30.0  3
 QO1  Var_32    H32  N02  S01  O09   171.15  30.0  2
 QO1  Var_33    H27  C33  N02  S01   154.92  30.0  2
 QO1  Var_34    H28  C33  N02  S01    40.81  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
 QO1  chir_01  C07  C06  C08  O11  positiv
 QO1  chir_02  C10  C09  C11  C24  positiv
 QO1  chir_03  C11  N01  C10  C12  negativ
 QO1  chir_04  C18  O01  O05  C19  positiv
 QO1  chir_05  C19  O04  C18  C20  negativ
 QO1  chir_06  C20  O03  C19  C21  positiv
 QO1  chir_07  C21  O02  C20  C22  negativ
 QO1  chir_08  C22  O05  C21  C23  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
 QO1  plan-1  C01  0.020
 QO1  plan-1  C02  0.020
 QO1  plan-1  C03  0.020
 QO1  plan-1  C04  0.020
 QO1  plan-1  C05  0.020
 QO1  plan-1  C06  0.020
 QO1  plan-1  C07  0.020
 QO1  plan-1  F01  0.020
 QO1  plan-1  H1   0.020
 QO1  plan-1  H2   0.020
 QO1  plan-1  H3   0.020
 QO1  plan-1  H4   0.020
 QO1  plan-2  C11  0.020
 QO1  plan-2  C12  0.020
 QO1  plan-2  C13  0.020
 QO1  plan-2  C14  0.020
 QO1  plan-2  C15  0.020
 QO1  plan-2  C16  0.020
 QO1  plan-2  C17  0.020
 QO1  plan-2  O01  0.020
 QO1  plan-2  H13  0.020
 QO1  plan-2  H14  0.020
 QO1  plan-2  H15  0.020
 QO1  plan-2  H16  0.020
 QO1  plan-3  C10  0.020
 QO1  plan-3  C11  0.020
 QO1  plan-3  C24  0.020
 QO1  plan-3  C25  0.020
 QO1  plan-3  N01  0.020
 QO1  plan-3  O10  0.020
 QO1  plan-4  C25  0.020
 QO1  plan-4  C26  0.020
 QO1  plan-4  C27  0.020
 QO1  plan-4  C28  0.020
 QO1  plan-4  C29  0.020
 QO1  plan-4  C30  0.020
 QO1  plan-4  C31  0.020
 QO1  plan-4  C32  0.020
 QO1  plan-4  N01  0.020
 QO1  plan-4  H23  0.020
 QO1  plan-4  H24  0.020
 QO1  plan-4  H25  0.020
 QO1  plan-4  H26  0.020
 QO1  plan-5  C22  0.020
 QO1  plan-5  C23  0.020
 QO1  plan-5  O07  0.020
 QO1  plan-5  H36  0.020
 QO1  plan-5  O06  0.020

