# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 19:41:46 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-3-[(cyclohexylmethyl)sulfonyl]-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1
#
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
 QHS  QHS  N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-3-[(cyclohexylmethyl)sulfonyl]-L-alanine  ligand  76  41  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QHS
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
 QHS  N1   N  NH1    0  -0.645  76.7472  -46.7136  22.7138
 QHS  C4   C  CH2    0  -0.605  76.5114  -45.5292  24.8558
 QHS  C5   C  CH2    0  -0.623  76.1554  -42.9667  23.6835
 QHS  C6   C  CH1    0  -0.237  75.3054  -41.7182  23.4553
 QHS  C7   C  CH2    0  -0.411  76.2492  -40.5854  23.0358
 QHS  C8   C  CH2    0  -0.432  75.4979  -39.2912  22.7456
 QHS  C10  C  CH2    0  -0.441  73.4684  -40.6100  22.1158
 QHS  C13  C  CR6    0   0.141  74.8442  -45.0141  19.1744
 QHS  C15  C  CR16   0  -0.279  74.5971  -42.7843  18.2726
 QHS  C20  C  CR6    0  -0.102  74.1095  -48.6307  19.8854
 QHS  C21  C  CR16   0  -0.235  74.6861  -49.3879  18.8708
 QHS  C22  C  CR16   0  -0.299  73.8857  -50.0930  17.9873
 QHS  C24  C  CR6    0   0.086  71.6414  -50.7924  17.1357
 QHS  C26  C  CR16   0  -0.238  69.6766  -52.1259  16.6713
 QHS  C28  C  CR16   0  -0.238  71.1720  -51.5479  14.8859
 QHS  C1   C  C      0   0.772  76.5445  -46.1723  21.5134
 QHS  C2   C  CH1    0  -0.260  77.4577  -46.0462  23.7707
 QHS  S    S  S      0   1.214  75.2430  -44.3706  24.3315
 QHS  O3   O  OS     0  -0.686  74.5304  -43.9429  25.5404
 QHS  O4   O  OS     0  -0.673  74.4448  -44.9867  23.2672
 QHS  C11  C  CH2    0  -0.416  74.2113  -41.9093  22.4032
 QHS  C9   C  CH2    0  -0.429  74.4218  -39.5038  21.6866
 QHS  C3   C  C      0   0.439  78.5133  -46.9849  24.4463
 QHS  O2   O  O      0  -0.573  78.6550  -48.1145  23.9587
 QHS  O1   O  OC    -1  -0.593  79.1083  -46.4757  25.4123
 QHS  N    N  NT     0  -0.566  75.7021  -46.8833  20.6044
 QHS  C12  C  CH2    0  -0.406  75.6427  -46.2883  19.2673
 QHS  C19  C  CR16   0  -0.284  73.5614  -44.9103  19.6987
 QHS  C18  C  CR16   0  -0.280  72.8049  -43.7619  19.5042
 QHS  C16  C  CR6    0   0.085  73.3036  -42.6824  18.7814
 QHS  C14  C  CR16   0  -0.295  75.3541  -43.9288  18.4687
 QHS  C    C  C      0   0.540  74.9387  -47.9720  20.9435
 QHS  O    O  O      0  -0.450  74.8902  -48.4426  22.0671
 QHS  C31  C  CR16   0  -0.251  72.7252  -48.6036  20.0112
 QHS  C30  C  CR16   0  -0.301  71.9289  -49.2943  19.1133
 QHS  C23  C  CR6    0   0.092  72.4940  -50.0525  18.0875
 QHS  C29  C  CR16   0  -0.306  71.9762  -50.8596  15.7822
 QHS  C27  C  CR16   0  -0.263  70.0188  -52.1836  15.3267
 QHS  C25  C  CR16   0  -0.306  70.4799  -51.4359  17.5671
 QHS  H1   H  HNH1   0   0.412  76.2577  -47.5681  22.9395
 QHS  H2   H  HCH2   0   0.309  75.9441  -46.3476  25.3102
 QHS  H3   H  HCH2   0   0.303  77.0766  -45.0301  25.6414
 QHS  H4   H  HCH2   0   0.298  76.6277  -43.2971  22.7571
 QHS  H5   H  HCH2   0   0.299  76.9409  -42.7630  24.4167
 QHS  H6   H  HCH1   0   0.236  74.8377  -41.4336  24.4046
 QHS  H7   H  HCH2   0   0.214  76.7927  -40.8950  22.1357
 QHS  H8   H  HCH2   0   0.233  76.9995  -40.4215  23.8140
 QHS  H9   H  HCH2   0   0.228  76.2031  -38.5191  22.4296
 QHS  H10  H  HCH2   0   0.211  75.0297  -38.9294  23.6671
 QHS  H11  H  HCH2   0   0.211  72.9293  -40.2926  23.0151
 QHS  H12  H  HCH2   0   0.237  72.7126  -40.7853  21.3468
 QHS  H13  H  HCR6   0   0.242  75.0211  -41.9556  17.7170
 QHS  H14  H  HCH3   0   0.250  72.1769  -41.3827  17.4912
 QHS  H15  H  HCH3   0   0.242  71.5709  -41.4557  19.1420
 QHS  H16  H  HCH3   0   0.244  73.0342  -40.5450  18.7735
 QHS  H17  H  HCR6   0   0.275  75.7637  -49.4401  18.7719
 QHS  H18  H  HCR6   0   0.262  74.3562  -50.6964  17.2214
 QHS  H19  H  HCR6   0   0.257  68.7841  -52.6244  17.0267
 QHS  H20  H  HCR6   0   0.257  71.4439  -51.5809  13.8388
 QHS  H21  H  HCH1   0   0.277  78.0093  -45.2075  23.3434
 QHS  H22  H  HCH2   0   0.232  73.4972  -42.6709  22.7163
 QHS  H23  H  HCH2   0   0.214  74.6691  -42.2762  21.4776
 QHS  H24  H  HCH2   0   0.208  74.8937  -39.7813  20.7371
 QHS  H25  H  HCH2   0   0.225  73.8755  -38.5751  21.5051
 QHS  H27  H  HCH2   0   0.295  75.2080  -47.0193  18.5919
 QHS  H28  H  HCH2   0   0.283  76.6578  -46.1215  18.9112
 QHS  H29  H  HCR6   0   0.242  73.1304  -45.7276  20.2639
 QHS  H30  H  HCR6   0   0.244  71.8066  -43.7085  19.9226
 QHS  H31  H  HCR6   0   0.245  76.3566  -43.9804  18.0598
 QHS  H32  H  HCR6   0   0.270  72.2597  -48.0295  20.8027
 QHS  H33  H  HCR6   0   0.261  70.8525  -49.2286  19.2088
 QHS  H34  H  HCR6   0   0.255  72.8617  -50.3520  15.4198
 QHS  H35  H  HCR6   0   0.257  69.3915  -52.7208  14.6274
 QHS  H36  H  HCR6   0   0.255  70.2089  -51.4158  18.6156
 QHS  C17  C  CH3    0  -0.731  72.4776  -41.4531  18.5384
 QHS  O5   O  O      0  -0.500  77.0583  -45.1366  21.1248

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
 QHS  C28  C27  aromatic  1.389  0.020  1.389
 QHS  C28  C29  aromatic  1.387  0.020  1.387
 QHS  C27  C26  aromatic  1.389  0.020  1.389
 QHS  C29  C24  aromatic  1.396  0.020  1.396
 QHS  C26  C25  aromatic  1.387  0.020  1.387
 QHS  C24  C25  aromatic  1.396  0.020  1.396
 QHS  C24  C23  single    1.477  0.020  1.477
 QHS  C15  C16  aromatic  1.394  0.020  1.394
 QHS  C15  C14  aromatic  1.386  0.020  1.386
 QHS  C17  C16  single    1.501  0.020  1.501
 QHS  C22  C23  aromatic  1.396  0.020  1.396
 QHS  C22  C21  aromatic  1.385  0.020  1.385
 QHS  C16  C18  aromatic  1.392  0.020  1.392
 QHS  C23  C30  aromatic  1.395  0.020  1.395
 QHS  C14  C13  aromatic  1.391  0.020  1.391
 QHS  C18  C19  aromatic  1.389  0.020  1.389
 QHS  C13  C19  aromatic  1.390  0.020  1.390
 QHS  C13  C12  single    1.507  0.020  1.507
 QHS  C21  C20  aromatic  1.391  0.020  1.391
 QHS  C12  N    single    1.465  0.020  1.465
 QHS  C30  C31  aromatic  1.385  0.020  1.385
 QHS  C20  C31  aromatic  1.390  0.020  1.390
 QHS  C20  C    single    1.497  0.020  1.497
 QHS  N    C    single    1.372  0.020  1.372
 QHS  N    C1   single    1.429  0.020  1.429
 QHS  C    O    double    1.219  0.020  1.219
 QHS  O5   C1   double    1.220  0.020  1.220
 QHS  C1   N1   single    1.332  0.020  1.332
 QHS  C10  C9   single    1.522  0.020  1.522
 QHS  C10  C11  single    1.524  0.020  1.524
 QHS  C9   C8   single    1.525  0.020  1.525
 QHS  C11  C6   single    1.530  0.020  1.530
 QHS  N1   C2   single    1.438  0.020  1.438
 QHS  C8   C7   single    1.524  0.020  1.524
 QHS  C2   C3   single    1.566  0.020  1.566
 QHS  C2   C4   single    1.530  0.020  1.530
 QHS  C6   C7   single    1.533  0.020  1.533
 QHS  C6   C5   single    1.528  0.020  1.528
 QHS  O2   C3   deloc     1.239  0.020  1.239
 QHS  C3   O1   deloc     1.243  0.020  1.243
 QHS  C5   S    single    1.795  0.020  1.795
 QHS  O4   S    double    1.466  0.020  1.466
 QHS  S    C4   single    1.796  0.020  1.796
 QHS  S    O3   double    1.467  0.020  1.467
 QHS  N1   H1   single    0.860  0.020  1.020
 QHS  C4   H2   single    0.970  0.020  1.090
 QHS  C4   H3   single    0.970  0.020  1.090
 QHS  C5   H4   single    0.970  0.020  1.090
 QHS  C5   H5   single    0.970  0.020  1.090
 QHS  C6   H6   single    0.970  0.020  1.090
 QHS  C7   H7   single    0.970  0.020  1.090
 QHS  C7   H8   single    0.970  0.020  1.090
 QHS  C8   H9   single    0.970  0.020  1.090
 QHS  C8   H10  single    0.970  0.020  1.090
 QHS  C10  H11  single    0.970  0.020  1.090
 QHS  C10  H12  single    0.970  0.020  1.090
 QHS  C15  H13  single    0.930  0.020  1.080
 QHS  C17  H14  single    0.970  0.020  1.090
 QHS  C17  H15  single    0.970  0.020  1.090
 QHS  C17  H16  single    0.970  0.020  1.090
 QHS  C21  H17  single    0.930  0.020  1.080
 QHS  C22  H18  single    0.930  0.020  1.080
 QHS  C26  H19  single    0.930  0.020  1.080
 QHS  C28  H20  single    0.930  0.020  1.080
 QHS  C2   H21  single    0.970  0.020  1.090
 QHS  C11  H22  single    0.970  0.020  1.090
 QHS  C11  H23  single    0.970  0.020  1.090
 QHS  C9   H24  single    0.970  0.020  1.090
 QHS  C9   H25  single    0.970  0.020  1.090
 QHS  C12  H27  single    0.970  0.020  1.090
 QHS  C12  H28  single    0.970  0.020  1.090
 QHS  C19  H29  single    0.930  0.020  1.080
 QHS  C18  H30  single    0.930  0.020  1.080
 QHS  C14  H31  single    0.930  0.020  1.080
 QHS  C31  H32  single    0.930  0.020  1.080
 QHS  C30  H33  single    0.930  0.020  1.080
 QHS  C29  H34  single    0.930  0.020  1.080
 QHS  C27  H35  single    0.930  0.020  1.080
 QHS  C25  H36  single    0.930  0.020  1.080

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
 QHS  H1   N1   C2   117.89  3.000
 QHS  H1   N1   C1   118.11  3.000
 QHS  C2   N1   C1   123.29  3.000
 QHS  H3   C4   H2   108.19  3.000
 QHS  H3   C4   S    106.35  3.000
 QHS  H2   C4   S    103.74  3.000
 QHS  H3   C4   C2   110.21  3.000
 QHS  H2   C4   C2   111.25  3.000
 QHS  S    C4   C2   116.61  3.000
 QHS  H5   C5   H4   108.34  3.000
 QHS  H5   C5   S    105.58  3.000
 QHS  H4   C5   S    106.84  3.000
 QHS  H5   C5   C6   110.34  3.000
 QHS  H4   C5   C6   111.20  3.000
 QHS  S    C5   C6   114.22  3.000
 QHS  H6   C6   C11  108.84  3.000
 QHS  H6   C6   C7   107.93  3.000
 QHS  C11  C6   C7   110.15  3.000
 QHS  H6   C6   C5   108.68  3.000
 QHS  C7   C6   C5   107.59  3.000
 QHS  C11  C6   C5   113.49  3.000
 QHS  H8   C7   H7   106.66  3.000
 QHS  H8   C7   C8   110.27  3.000
 QHS  H7   C7   C8   109.14  3.000
 QHS  H8   C7   C6   109.79  3.000
 QHS  H7   C7   C6   108.74  3.000
 QHS  C8   C7   C6   112.09  3.000
 QHS  H10  C8   H9   106.61  3.000
 QHS  H10  C8   C9   109.19  3.000
 QHS  H9   C8   C9   110.69  3.000
 QHS  H10  C8   C7   109.33  3.000
 QHS  H9   C8   C7   109.69  3.000
 QHS  C9   C8   C7   111.21  3.000
 QHS  H12  C10  H11  106.49  3.000
 QHS  H12  C10  C9   110.58  3.000
 QHS  H11  C10  C9   109.21  3.000
 QHS  H12  C10  C11  109.46  3.000
 QHS  H11  C10  C11  109.40  3.000
 QHS  C9   C10  C11  111.56  3.000
 QHS  C14  C13  C19  118.12  3.000
 QHS  C19  C13  C12  121.95  3.000
 QHS  C14  C13  C12  119.78  3.000
 QHS  H13  C15  C14  119.34  3.000
 QHS  H13  C15  C16  119.62  3.000
 QHS  C14  C15  C16  121.04  3.000
 QHS  C31  C20  C    118.62  3.000
 QHS  C    C20  C21  121.70  3.000
 QHS  C31  C20  C21  119.30  3.000
 QHS  H17  C21  C22  119.48  3.000
 QHS  H17  C21  C20  120.34  3.000
 QHS  C22  C21  C20  120.18  3.000
 QHS  H18  C22  C23  120.01  3.000
 QHS  H18  C22  C21  118.94  3.000
 QHS  C23  C22  C21  121.04  3.000
 QHS  C25  C24  C29  118.49  3.000
 QHS  C25  C24  C23  120.81  3.000
 QHS  C29  C24  C23  120.70  3.000
 QHS  H19  C26  C25  119.64  3.000
 QHS  H19  C26  C27  120.13  3.000
 QHS  C25  C26  C27  120.22  3.000
 QHS  H20  C28  C27  120.12  3.000
 QHS  H20  C28  C29  119.64  3.000
 QHS  C27  C28  C29  120.24  3.000
 QHS  N    C1   O5   117.92  3.000
 QHS  O5   C1   N1   124.61  3.000
 QHS  N    C1   N1   117.43  3.000
 QHS  H21  C2   C3   106.80  3.000
 QHS  H21  C2   C4   109.32  3.000
 QHS  C3   C2   C4   108.28  3.000
 QHS  H21  C2   N1   108.59  3.000
 QHS  C4   C2   N1   111.87  3.000
 QHS  C3   C2   N1   111.84  3.000
 QHS  O4   S    O3   117.15  3.000
 QHS  O3   S    C5   108.44  3.000
 QHS  O4   S    C5   110.08  3.000
 QHS  O3   S    C4   106.89  3.000
 QHS  O4   S    C4   108.98  3.000
 QHS  C5   S    C4   104.53  3.000
 QHS  H23  C11  H22  106.41  3.000
 QHS  H23  C11  C10  109.25  3.000
 QHS  H22  C11  C10  109.30  3.000
 QHS  H23  C11  C6   108.90  3.000
 QHS  H22  C11  C6   110.99  3.000
 QHS  C10  C11  C6   111.83  3.000
 QHS  H25  C9   H24  106.66  3.000
 QHS  H25  C9   C10  110.57  3.000
 QHS  H24  C9   C10  109.27  3.000
 QHS  H25  C9   C8   110.47  3.000
 QHS  H24  C9   C8   109.46  3.000
 QHS  C10  C9   C8   110.34  3.000
 QHS  O1   C3   O2   128.65  3.000
 QHS  O1   C3   C2   114.35  3.000
 QHS  O2   C3   C2   117.00  3.000
 QHS  C    N    C12  121.69  3.000
 QHS  C    N    C1   124.45  3.000
 QHS  C12  N    C1   113.74  3.000
 QHS  H28  C12  H27  105.84  3.000
 QHS  H28  C12  N    108.84  3.000
 QHS  H27  C12  N    108.09  3.000
 QHS  H28  C12  C13  110.15  3.000
 QHS  H27  C12  C13  108.59  3.000
 QHS  N    C12  C13  114.92  3.000
 QHS  H29  C19  C18  118.70  3.000
 QHS  H29  C19  C13  120.52  3.000
 QHS  C18  C19  C13  120.78  3.000
 QHS  H30  C18  C16  119.50  3.000
 QHS  H30  C18  C19  119.24  3.000
 QHS  C16  C18  C19  121.26  3.000
 QHS  C18  C16  C17  121.49  3.000
 QHS  C18  C16  C15  117.74  3.000
 QHS  C17  C16  C15  120.77  3.000
 QHS  H31  C14  C15  119.41  3.000
 QHS  H31  C14  C13  119.55  3.000
 QHS  C15  C14  C13  121.04  3.000
 QHS  O    C    N    123.79  3.000
 QHS  O    C    C20  117.36  3.000
 QHS  N    C    C20  118.85  3.000
 QHS  H32  C31  C30  119.42  3.000
 QHS  H32  C31  C20  120.30  3.000
 QHS  C30  C31  C20  120.28  3.000
 QHS  H33  C30  C23  120.04  3.000
 QHS  H33  C30  C31  118.96  3.000
 QHS  C23  C30  C31  120.99  3.000
 QHS  C30  C23  C24  120.82  3.000
 QHS  C30  C23  C22  118.19  3.000
 QHS  C24  C23  C22  120.99  3.000
 QHS  H34  C29  C28  119.36  3.000
 QHS  H34  C29  C24  119.87  3.000
 QHS  C28  C29  C24  120.75  3.000
 QHS  H35  C27  C28  120.24  3.000
 QHS  H35  C27  C26  120.23  3.000
 QHS  C28  C27  C26  119.53  3.000
 QHS  H36  C25  C26  119.31  3.000
 QHS  H36  C25  C24  119.92  3.000
 QHS  C26  C25  C24  120.76  3.000
 QHS  H16  C17  H15  107.90  3.000
 QHS  H16  C17  H14  107.07  3.000
 QHS  H15  C17  H14  107.60  3.000
 QHS  H16  C17  C16  111.48  3.000
 QHS  H15  C17  C16  111.50  3.000
 QHS  H14  C17  C16  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
 QHS  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 QHS  CONST_02  C16  C18  C19  C13     0.00   0.0  0
 QHS  CONST_03  C19  C18  C16  C15     0.00   0.0  0
 QHS  CONST_04  C19  C13  C14  C15     0.00   0.0  0
 QHS  CONST_05  C23  C22  C21  C20     0.00   0.0  0
 QHS  CONST_06  C23  C30  C31  C20     0.00   0.0  0
 QHS  CONST_07  C24  C23  C22  C21   180.00   0.0  0
 QHS  CONST_08  C30  C23  C22  C21     0.00   0.0  0
 QHS  CONST_09  C30  C31  C20  C21     0.00   0.0  0
 QHS  CONST_12  C31  C30  C23  C22     0.00   0.0  0
 QHS  CONST_13  C31  C20  C21  C22     0.00   0.0  0
 QHS  CONST_14  C27  C28  C29  C24     0.00   0.0  0
 QHS  CONST_15  C27  C26  C25  C24     0.00   0.0  0
 QHS  CONST_16  C31  C30  C23  C24   180.00   0.0  0
 QHS  CONST_17  C29  C28  C27  C26     0.00   0.0  0
 QHS  CONST_18  C29  C24  C25  C26     0.00   0.0  0
 QHS  CONST_19  C23  C24  C25  C26   180.00   0.0  0
 QHS  CONST_20  C25  C26  C27  C28     0.00   0.0  0
 QHS  CONST_21  C25  C24  C29  C28     0.00   0.0  0
 QHS  CONST_22  C23  C24  C29  C28   180.00   0.0  0
 QHS  CONST_23  C14  C15  C16  C18     0.00   0.0  0
 QHS  CONST_24  C14  C13  C19  C18     0.00   0.0  0
 QHS  CONST_27  C12  C13  C14  C15   180.00   0.0  0
 QHS  CONST_28  C14  C15  C16  C17   180.00   0.0  0
 QHS  CONST_29  C19  C18  C16  C17   180.00   0.0  0
 QHS  CONST_30  C    C20  C21  C22   180.00   0.0  0
 QHS  CONST_31  C18  C19  C13  C12   180.00   0.0  0
 QHS  CONST_32  C30  C31  C20  C     180.00   0.0  0
 QHS  CONST_33  H13  C15  C14  C13   180.00   0.0  0
 QHS  CONST_34  H30  C18  C19  C13   180.00   0.0  0
 QHS  CONST_35  H18  C22  C21  C20   180.00   0.0  0
 QHS  CONST_36  H33  C30  C31  C20   180.00   0.0  0
 QHS  CONST_37  H32  C31  C20  C21   180.00   0.0  0
 QHS  CONST_38  H20  C28  C29  C24   180.00   0.0  0
 QHS  CONST_39  H19  C26  C25  C24   180.00   0.0  0
 QHS  CONST_40  H31  C14  C13  C19   180.00   0.0  0
 QHS  CONST_41  H29  C19  C18  C16   180.00   0.0  0
 QHS  CONST_42  H17  C21  C20  C31   180.00   0.0  0
 QHS  CONST_43  H34  C29  C24  C23     0.00   0.0  0
 QHS  CONST_44  H36  C25  C24  C23     0.00   0.0  0
 QHS  CONST_45  H35  C27  C28  C29   180.00   0.0  0
 QHS  CONST_46  C12  N    C    C20     0.00   0.0  0
 QHS  CONST_47  C1   N    C    C20   180.00   0.0  0
 QHS  CONST_48  C12  N    C1   O5      0.00   0.0  0
 QHS  CONST_49  C    N    C1   O5    180.00   0.0  0
 QHS  CONST_50  C2   N1   C1   O5      0.00   0.0  0
 QHS  CONST_51  O    C    N    C1      0.00   0.0  0
 QHS  CONST_52  O    C    N    C12   180.00   0.0  0
 QHS  CONST_53  C12  N    C1   N1    180.00   0.0  0
 QHS  CONST_54  C    N    C1   N1      0.00   0.0  0
 QHS  CONST_55  N    C1   N1   C2    180.00   0.0  0
 QHS  CONST_56  H1   N1   C1   O5    180.00   0.0  0
 QHS  Var_01    C9   C10  C11  C6     56.11  30.0  1
 QHS  Var_02    C9   C8   C7   C6    -55.96  30.0  1
 QHS  Var_03    C10  C9   C8   C7     56.09  30.0  1
 QHS  Var_04    C11  C10  C9   C8    -56.30  30.0  1
 QHS  Var_05    N    C    C20  C21    71.82  30.0  2
 QHS  Var_06    C14  C13  C12  N     134.91  30.0  2
 QHS  Var_07    H14  C17  C16  C15    70.03  30.0  2
 QHS  Var_08    C6   C5   S    C4   -167.20  30.0  2
 QHS  Var_09    C    N    C12  C13   102.73  30.0  3
 QHS  Var_10    C2   C4   S    C5    -61.09  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
 QHS  chir_01  C6  C11  C7  C5  positiv
 QHS  chir_02  C2  N1   C3  C4  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
 QHS  plan-1  C13  0.020
 QHS  plan-1  C15  0.020
 QHS  plan-1  C12  0.020
 QHS  plan-1  C19  0.020
 QHS  plan-1  C18  0.020
 QHS  plan-1  C16  0.020
 QHS  plan-1  C14  0.020
 QHS  plan-1  H13  0.020
 QHS  plan-1  H29  0.020
 QHS  plan-1  H30  0.020
 QHS  plan-1  H31  0.020
 QHS  plan-1  C17  0.020
 QHS  plan-2  C20  0.020
 QHS  plan-2  C21  0.020
 QHS  plan-2  C22  0.020
 QHS  plan-2  C24  0.020
 QHS  plan-2  C    0.020
 QHS  plan-2  C31  0.020
 QHS  plan-2  C30  0.020
 QHS  plan-2  C23  0.020
 QHS  plan-2  H17  0.020
 QHS  plan-2  H18  0.020
 QHS  plan-2  H32  0.020
 QHS  plan-2  H33  0.020
 QHS  plan-3  C24  0.020
 QHS  plan-3  C26  0.020
 QHS  plan-3  C28  0.020
 QHS  plan-3  C23  0.020
 QHS  plan-3  C29  0.020
 QHS  plan-3  C27  0.020
 QHS  plan-3  C25  0.020
 QHS  plan-3  H19  0.020
 QHS  plan-3  H20  0.020
 QHS  plan-3  H34  0.020
 QHS  plan-3  H35  0.020
 QHS  plan-3  H36  0.020
 QHS  plan-4  N1   0.020
 QHS  plan-4  C20  0.020
 QHS  plan-4  C1   0.020
 QHS  plan-4  C2   0.020
 QHS  plan-4  N    0.020
 QHS  plan-4  C12  0.020
 QHS  plan-4  C    0.020
 QHS  plan-4  O    0.020
 QHS  plan-4  H1   0.020
 QHS  plan-4  O5   0.020
 QHS  plan-5  C2   0.020
 QHS  plan-5  C3   0.020
 QHS  plan-5  O2   0.020
 QHS  plan-5  O1   0.020

