# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 21:39:14 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1COCCN1c2cc(nc(n2)c3ccc(NC(=S)NCCO)cc3)C4(CC4)[S](=O)(=O)C5CC5
#
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
 VQS  VQS  "N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea"
  ligand  66  35  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VQS
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
 VQS  C13  C  CH2   0  -0.471  -1.1389  -47.3948  13.9883
 VQS  C17  C  CR6   0   0.395   3.9200  -47.1110  12.6496
 VQS  C20  C  CR16  0  -0.245   3.8357  -49.1189  15.8439
 VQS  C21  C  CR16  0  -0.282   5.7127  -47.9057  14.1979
 VQS  C22  C  CR16  0  -0.302   6.1185  -48.5532  15.3507
 VQS  C28  C  CH2   0  -0.175   6.8665  -50.9408  21.6158
 VQS  C02  C  CH1   0  -0.152   6.8320  -45.2177  10.5680
 VQS  C04  C  CR6   0   0.597   4.4861  -45.8591  10.8233
 VQS  C05  C  CR16  0  -0.449   3.1138  -45.7395  10.5046
 VQS  C06  C  CR6   0   0.333   2.2311  -46.3913  11.3293
 VQS  C07  C  CT    0  -0.308   0.7610  -46.3355  11.0879
 VQS  C08  C  CH2   0  -0.460   0.2004  -46.2807   9.6972
 VQS  C09  C  CH2   0  -0.451   0.0403  -47.5178  10.5114
 VQS  C11  C  CH1   0  -0.432  -0.1152  -46.3228  13.7931
 VQS  C12  C  CH2   0  -0.468  -1.2528  -46.1173  14.7487
 VQS  C18  C  CR6   0  -0.021   4.3629  -47.8341  13.8596
 VQS  C19  C  CR16  0  -0.291   3.4373  -48.4589  14.6962
 VQS  C23  C  CR6   0   0.356   5.1844  -49.1530  16.1930
 VQS  C27  C  CH2   0  -0.286   5.5793  -50.7282  20.8515
 VQS  C32  C  CH2   0  -0.361   5.1404  -44.5482   8.8731
 VQS  C33  C  CH2   0  -0.170   6.3667  -44.4292   7.9881
 VQS  C35  C  CH2   0  -0.175   7.4371  -43.9240  10.0440
 VQS  N03  N  NT    0  -0.497   5.4539  -45.2967  10.0778
 VQS  N16  N  N     0  -0.470   2.6179  -47.0889  12.3992
 VQS  N24  N  NH1   0  -0.732   5.6605  -49.8342  17.3200
 VQS  N26  N  NH1   0  -0.610   5.8505  -50.5838  19.4397
 VQS  N31  N  N     0  -0.499   4.8573  -46.5394  11.9102
 VQS  O14  O  OS    0  -0.666  -1.4996  -45.2228  11.8681
 VQS  O15  O  OS    0  -0.663   0.6752  -44.1585  12.5523
 VQS  O29  O  OH1   0  -0.668   7.4898  -52.1090  21.1281
 VQS  O34  O  O2    0  -0.486   7.4846  -43.8597   8.6358
 VQS  S10  S  S     0   1.232  -0.1121  -45.3659  12.3139
 VQS  S30  S  S1    0  -0.411   3.8654  -48.8683  19.0614
 VQS  H1   H  HCH2  0   0.277  -1.8588  -47.5727  13.2005
 VQS  H2   H  HCH2  0   0.279  -0.8035  -48.2853  14.5028
 VQS  H3   H  HCR6  0   0.265   3.1000  -49.6103  16.4621
 VQS  H4   H  HCR6  0   0.260   6.4530  -47.4404  13.5621
 VQS  H5   H  HCR6  0   0.269   7.1709  -48.5873  15.6061
 VQS  H6   H  HCH2  0   0.211   7.5068  -50.0595  21.4933
 VQS  H7   H  HCH2  0   0.214   6.6210  -51.0209  22.6816
 VQS  H8   H  HCH3  0   0.241   7.1957  -47.3469  10.6363
 VQS  H9   H  HCH3  0   0.233   7.7550  -46.5974   9.1426
 VQS  H10  H  HCH3  0   0.230   8.6565  -46.3615  10.6394
 VQS  H11  H  HCH1  0   0.269   6.7981  -45.1287  11.6559
 VQS  H12  H  HCR6  0   0.286   2.7602  -45.1522   9.6718
 VQS  H13  H  HCH2  0   0.281   0.9177  -46.2861   8.8872
 VQS  H14  H  HCH2  0   0.285  -0.6727  -45.6699   9.5150
 VQS  H15  H  HCH2  0   0.284  -0.9439  -47.7569  10.8920
 VQS  H16  H  HCH2  0   0.281   0.6520  -48.3794  10.2771
 VQS  H17  H  HCH1  0   0.332   0.8809  -46.4687  14.1900
 VQS  H18  H  HCH2  0   0.276  -2.0475  -45.4362  14.4753
 VQS  H19  H  HCH2  0   0.281  -0.9905  -46.1058  15.7978
 VQS  H20  H  HCR6  0   0.259   2.3875  -48.4414  14.4374
 VQS  H21  H  HCH2  0   0.256   5.0920  -49.8252  21.2137
 VQS  H22  H  HCH2  0   0.245   4.8901  -51.5610  21.0247
 VQS  H23  H  HCH2  0   0.253   4.7401  -43.5571   9.1164
 VQS  H24  H  HCH2  0   0.273   4.3781  -45.0701   8.2922
 VQS  H25  H  HCH2  0   0.246   6.1088  -43.8038   7.1304
 VQS  H26  H  HCH2  0   0.215   6.6213  -45.4219   7.5983
 VQS  H27  H  HCH2  0   0.246   8.4624  -43.8357  10.4086
 VQS  H28  H  HCH2  0   0.222   6.8730  -43.0760  10.4540
 VQS  H29  H  HNH1  0   0.411   6.5747  -50.2483  17.1964
 VQS  H30  H  HNH1  0   0.401   6.5778  -51.1852  19.0764
 VQS  H31  H  HOH1  0   0.458   8.3935  -52.1351  21.4548
 VQS  C01  C  CH3   0  -0.652   7.6544  -46.4523  10.2178
 VQS  C25  C  C     0   0.399   5.1733  -49.8097  18.5889

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
 VQS  C33  O34  single    1.412  0.020  1.412
 VQS  C33  C32  single    1.517  0.020  1.517
 VQS  O34  C35  single    1.410  0.020  1.410
 VQS  C32  N03  single    1.453  0.020  1.453
 VQS  C35  C02  single    1.521  0.020  1.521
 VQS  C01  C02  single    1.524  0.020  1.524
 VQS  C08  C09  single    1.490  0.020  1.490
 VQS  C08  C07  single    1.500  0.020  1.500
 VQS  N03  C02  single    1.465  0.020  1.465
 VQS  N03  C04  single    1.345  0.020  1.345
 VQS  C09  C07  single    1.500  0.020  1.500
 VQS  C05  C04  aromatic  1.414  0.020  1.414
 VQS  C05  C06  aromatic  1.373  0.020  1.373
 VQS  C04  N31  aromatic  1.335  0.020  1.335
 VQS  C07  C06  single    1.491  0.020  1.491
 VQS  C07  S10  single    1.790  0.020  1.790
 VQS  C06  N16  aromatic  1.335  0.020  1.335
 VQS  N31  C17  aromatic  1.324  0.020  1.324
 VQS  O14  S10  double    1.464  0.020  1.464
 VQS  N16  C17  aromatic  1.326  0.020  1.326
 VQS  S10  O15  double    1.461  0.020  1.461
 VQS  S10  C11  single    1.762  0.020  1.762
 VQS  C17  C18  single    1.478  0.020  1.478
 VQS  C13  C11  single    1.495  0.020  1.495
 VQS  C13  C12  single    1.491  0.020  1.491
 VQS  C11  C12  single    1.500  0.020  1.500
 VQS  C18  C21  aromatic  1.393  0.020  1.393
 VQS  C18  C19  aromatic  1.395  0.020  1.395
 VQS  C21  C22  aromatic  1.383  0.020  1.383
 VQS  C19  C20  aromatic  1.383  0.020  1.383
 VQS  C22  C23  aromatic  1.393  0.020  1.393
 VQS  C20  C23  aromatic  1.394  0.020  1.394
 VQS  C23  N24  single    1.400  0.020  1.400
 VQS  N24  C25  single    1.359  0.020  1.359
 VQS  C25  S30  double    1.679  0.020  1.679
 VQS  C25  N26  single    1.335  0.020  1.335
 VQS  N26  C27  single    1.445  0.020  1.445
 VQS  C27  C28  single    1.512  0.020  1.512
 VQS  O29  C28  single    1.411  0.020  1.411
 VQS  C13  H1   single    0.970  0.020  1.090
 VQS  C13  H2   single    0.970  0.020  1.090
 VQS  C20  H3   single    0.930  0.020  1.080
 VQS  C21  H4   single    0.930  0.020  1.080
 VQS  C22  H5   single    0.930  0.020  1.080
 VQS  C28  H6   single    0.970  0.020  1.090
 VQS  C28  H7   single    0.970  0.020  1.090
 VQS  C01  H8   single    0.970  0.020  1.090
 VQS  C01  H9   single    0.970  0.020  1.090
 VQS  C01  H10  single    0.970  0.020  1.090
 VQS  C02  H11  single    0.970  0.020  1.090
 VQS  C05  H12  single    0.930  0.020  1.080
 VQS  C08  H13  single    0.970  0.020  1.090
 VQS  C08  H14  single    0.970  0.020  1.090
 VQS  C09  H15  single    0.970  0.020  1.090
 VQS  C09  H16  single    0.970  0.020  1.090
 VQS  C11  H17  single    0.970  0.020  1.090
 VQS  C12  H18  single    0.970  0.020  1.090
 VQS  C12  H19  single    0.970  0.020  1.090
 VQS  C19  H20  single    0.930  0.020  1.080
 VQS  C27  H21  single    0.970  0.020  1.090
 VQS  C27  H22  single    0.970  0.020  1.090
 VQS  C32  H23  single    0.970  0.020  1.090
 VQS  C32  H24  single    0.970  0.020  1.090
 VQS  C33  H25  single    0.970  0.020  1.090
 VQS  C33  H26  single    0.970  0.020  1.090
 VQS  C35  H27  single    0.970  0.020  1.090
 VQS  C35  H28  single    0.970  0.020  1.090
 VQS  N24  H29  single    0.860  0.020  1.020
 VQS  N26  H30  single    0.860  0.020  1.020
 VQS  O29  H31  single    0.850  0.020  0.980

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
 VQS  H2   C13  H1   114.66  3.000
 VQS  H2   C13  C12  119.11  3.000
 VQS  H1   C13  C12  117.48  3.000
 VQS  H2   C13  C11  116.10  3.000
 VQS  H1   C13  C11  118.59  3.000
 VQS  C12  C13  C11   60.30  3.000
 VQS  N31  C17  N16  125.64  3.000
 VQS  N16  C17  C18  117.20  3.000
 VQS  N31  C17  C18  117.16  3.000
 VQS  H3   C20  C23  120.33  3.000
 VQS  H3   C20  C19  119.76  3.000
 VQS  C23  C20  C19  119.91  3.000
 VQS  H4   C21  C18  119.89  3.000
 VQS  H4   C21  C22  119.39  3.000
 VQS  C18  C21  C22  120.71  3.000
 VQS  H5   C22  C23  119.68  3.000
 VQS  H5   C22  C21  119.75  3.000
 VQS  C23  C22  C21  120.57  3.000
 VQS  H7   C28  H6   107.34  3.000
 VQS  H7   C28  O29  111.99  3.000
 VQS  H6   C28  O29  111.65  3.000
 VQS  H7   C28  C27  108.12  3.000
 VQS  H6   C28  C27  109.13  3.000
 VQS  O29  C28  C27  108.53  3.000
 VQS  H11  C02  N03  107.97  3.000
 VQS  H11  C02  C35  106.63  3.000
 VQS  N03  C02  C35  107.75  3.000
 VQS  H11  C02  C01  108.16  3.000
 VQS  N03  C02  C01  112.77  3.000
 VQS  C35  C02  C01  113.27  3.000
 VQS  N31  C04  N03  117.67  3.000
 VQS  N31  C04  C05  119.77  3.000
 VQS  N03  C04  C05  122.56  3.000
 VQS  H12  C05  C06  120.77  3.000
 VQS  H12  C05  C04  122.56  3.000
 VQS  C06  C05  C04  116.66  3.000
 VQS  N16  C06  C07  115.80  3.000
 VQS  N16  C06  C05  122.92  3.000
 VQS  C07  C06  C05  121.27  3.000
 VQS  S10  C07  C09  117.11  3.000
 VQS  S10  C07  C08  115.64  3.000
 VQS  C09  C07  C08   59.54  3.000
 VQS  S10  C07  C06  112.97  3.000
 VQS  C09  C07  C06  120.44  3.000
 VQS  C08  C07  C06  121.33  3.000
 VQS  H14  C08  H13  114.34  3.000
 VQS  H14  C08  C09  118.33  3.000
 VQS  H13  C08  C09  118.44  3.000
 VQS  H14  C08  C07  118.60  3.000
 VQS  H13  C08  C07  116.49  3.000
 VQS  C09  C08  C07   60.21  3.000
 VQS  H16  C09  H15  114.48  3.000
 VQS  H16  C09  C08  118.82  3.000
 VQS  H15  C09  C08  118.26  3.000
 VQS  H16  C09  C07  116.05  3.000
 VQS  H15  C09  C07  118.43  3.000
 VQS  C08  C09  C07   60.25  3.000
 VQS  H17  C11  S10  112.31  3.000
 VQS  H17  C11  C12  118.88  3.000
 VQS  S10  C11  C12  117.51  3.000
 VQS  H17  C11  C13  119.06  3.000
 VQS  C12  C11  C13   59.72  3.000
 VQS  S10  C11  C13  120.02  3.000
 VQS  H19  C12  H18  114.63  3.000
 VQS  H19  C12  C11  115.82  3.000
 VQS  H18  C12  C11  118.85  3.000
 VQS  H19  C12  C13  119.03  3.000
 VQS  H18  C12  C13  117.82  3.000
 VQS  C11  C12  C13   59.98  3.000
 VQS  C19  C18  C21  118.30  3.000
 VQS  C19  C18  C17  120.75  3.000
 VQS  C21  C18  C17  120.96  3.000
 VQS  H20  C19  C18  119.55  3.000
 VQS  H20  C19  C20  119.09  3.000
 VQS  C18  C19  C20  121.35  3.000
 VQS  N24  C23  C22  117.90  3.000
 VQS  N24  C23  C20  122.86  3.000
 VQS  C22  C23  C20  119.13  3.000
 VQS  H22  C27  H21  107.26  3.000
 VQS  H22  C27  N26  110.41  3.000
 VQS  H21  C27  N26  109.05  3.000
 VQS  H22  C27  C28  110.43  3.000
 VQS  H21  C27  C28  109.25  3.000
 VQS  N26  C27  C28  110.38  3.000
 VQS  H24  C32  H23  107.19  3.000
 VQS  H24  C32  N03  110.23  3.000
 VQS  H23  C32  N03  111.14  3.000
 VQS  H24  C32  C33  106.96  3.000
 VQS  H23  C32  C33  110.72  3.000
 VQS  N03  C32  C33  110.47  3.000
 VQS  H26  C33  H25  107.09  3.000
 VQS  H26  C33  O34  110.15  3.000
 VQS  H25  C33  O34  108.43  3.000
 VQS  H26  C33  C32  108.91  3.000
 VQS  H25  C33  C32  108.19  3.000
 VQS  O34  C33  C32  113.83  3.000
 VQS  H28  C35  H27  107.17  3.000
 VQS  H28  C35  O34  110.79  3.000
 VQS  H27  C35  O34  107.35  3.000
 VQS  H28  C35  C02  108.89  3.000
 VQS  H27  C35  C02  109.10  3.000
 VQS  O34  C35  C02  113.33  3.000
 VQS  C32  N03  C04  121.33  3.000
 VQS  C04  N03  C02  120.93  3.000
 VQS  C32  N03  C02  116.93  3.000
 VQS  C06  N16  C17  116.40  3.000
 VQS  H29  N24  C25  116.45  3.000
 VQS  H29  N24  C23  114.09  3.000
 VQS  C25  N24  C23  128.36  3.000
 VQS  H30  N26  C27  115.25  3.000
 VQS  H30  N26  C25  118.74  3.000
 VQS  C27  N26  C25  125.84  3.000
 VQS  C04  N31  C17  118.55  3.000
 VQS  H31  O29  C28  108.68  3.000
 VQS  C35  O34  C33  114.39  3.000
 VQS  O15  S10  O14  118.65  3.000
 VQS  O15  S10  C11  108.23  3.000
 VQS  O14  S10  C11  107.88  3.000
 VQS  C11  S10  C07  106.36  3.000
 VQS  O15  S10  C07  107.25  3.000
 VQS  O14  S10  C07  107.85  3.000
 VQS  H10  C01  H9   107.92  3.000
 VQS  H10  C01  H8   107.86  3.000
 VQS  H9   C01  H8   107.98  3.000
 VQS  H10  C01  C02  109.84  3.000
 VQS  H9   C01  C02  112.61  3.000
 VQS  H8   C01  C02  110.48  3.000
 VQS  S30  C25  N26  122.75  3.000
 VQS  N26  C25  N24  113.74  3.000
 VQS  S30  C25  N24  123.49  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
 VQS  CONST_01  C05  C04  N31  C17     0.00   0.0  0
 VQS  CONST_02  C05  C06  N16  C17     0.00   0.0  0
 VQS  CONST_03  C22  C21  C18  C17   180.00   0.0  0
 VQS  CONST_04  C20  C19  C18  C17   180.00   0.0  0
 VQS  CONST_05  C21  C18  C19  C20     0.00   0.0  0
 VQS  CONST_06  C21  C22  C23  C20     0.00   0.0  0
 VQS  CONST_07  N31  C17  C18  C21     0.00   0.0  0
 VQS  CONST_08  N16  C17  C18  C21   180.00   0.0  0
 VQS  CONST_09  C19  C18  C21  C22     0.00   0.0  0
 VQS  CONST_10  C19  C20  C23  C22     0.00   0.0  0
 VQS  CONST_11  N16  C06  C05  C04     0.00   0.0  0
 VQS  CONST_12  N16  C17  N31  C04     0.00   0.0  0
 VQS  CONST_13  C18  C17  N31  C04   180.00   0.0  0
 VQS  CONST_14  N31  C04  C05  C06     0.00   0.0  0
 VQS  CONST_15  N31  C17  N16  C06     0.00   0.0  0
 VQS  CONST_16  C18  C17  N16  C06   180.00   0.0  0
 VQS  CONST_17  C23  C22  C21  C18     0.00   0.0  0
 VQS  CONST_18  C23  C20  C19  C18     0.00   0.0  0
 VQS  CONST_19  N31  C17  C18  C19   180.00   0.0  0
 VQS  CONST_20  N16  C17  C18  C19     0.00   0.0  0
 VQS  CONST_21  N03  C04  N31  C17   180.00   0.0  0
 VQS  CONST_22  C07  C06  N16  C17   180.00   0.0  0
 VQS  CONST_23  C07  C06  C05  C04   180.00   0.0  0
 VQS  CONST_24  N03  C04  C05  C06   180.00   0.0  0
 VQS  CONST_25  N24  C23  C22  C21   180.00   0.0  0
 VQS  CONST_26  N24  C23  C20  C19   180.00   0.0  0
 VQS  CONST_27  H4   C21  C18  C17     0.00   0.0  0
 VQS  CONST_28  H20  C19  C18  C17     0.00   0.0  0
 VQS  CONST_29  H5   C22  C23  C20   180.00   0.0  0
 VQS  CONST_30  H20  C19  C18  C21   180.00   0.0  0
 VQS  CONST_31  H3   C20  C23  C22   180.00   0.0  0
 VQS  CONST_32  H12  C05  C06  C07     0.00   0.0  0
 VQS  CONST_33  H5   C22  C21  C18   180.00   0.0  0
 VQS  CONST_34  H3   C20  C19  C18   180.00   0.0  0
 VQS  CONST_35  H4   C21  C18  C19   180.00   0.0  0
 VQS  CONST_36  H4   C21  C22  C23   180.00   0.0  0
 VQS  CONST_37  H20  C19  C20  C23   180.00   0.0  0
 VQS  CONST_38  H12  C05  C04  N03     0.00   0.0  0
 VQS  CONST_39  H12  C05  C06  N16   180.00   0.0  0
 VQS  CONST_40  H12  C05  C04  N31   180.00   0.0  0
 VQS  CONST_45  S30  C25  N24  C23     0.00   0.0  0
 VQS  CONST_46  N26  C25  N24  C23   180.00   0.0  0
 VQS  CONST_47  N24  C25  N26  C27   180.00   0.0  0
 VQS  CONST_48  S30  C25  N26  C27     0.00   0.0  0
 VQS  CONST_49  H30  N26  C25  N24     0.00   0.0  0
 VQS  CONST_50  H29  N24  C25  N26     0.00   0.0  0
 VQS  CONST_51  H29  N24  C25  S30   180.00   0.0  0
 VQS  CONST_52  H30  N26  C25  S30   180.00   0.0  0
 VQS  Var_01    C33  O34  C35  C02    37.50  30.0  1
 VQS  Var_02    C33  C32  N03  C02    29.37  30.0  1
 VQS  Var_03    C05  C04  N03  C02   168.07  30.0  2
 VQS  Var_04    N31  C04  N03  C02   -11.16  30.0  2
 VQS  Var_05    C33  C32  N03  C04  -160.87  30.0  1
 VQS  Var_06    C32  N03  C04  C05    -1.27  30.0  3
 VQS  Var_07    C08  C07  C06  C05    34.21  30.0  3
 VQS  Var_08    C09  C07  C06  C05   104.90  30.0  3
 VQS  Var_09    C09  C08  C07  C06   109.27  30.0  1
 VQS  Var_10    N16  C06  C07  C08  -146.89  30.0  2
 VQS  Var_11    N16  C06  C07  C09   -76.20  30.0  2
 VQS  Var_12    C35  O34  C33  C32    20.54  30.0  1
 VQS  Var_13    N31  C04  N03  C32   179.49  30.0  2
 VQS  Var_14    O34  C33  C32  N03   -55.54  30.0  1
 VQS  Var_15    C07  S10  C11  C13   -82.68  30.0  2
 VQS  Var_16    S10  C11  C12  C13   110.43  30.0  1
 VQS  Var_17    S10  C07  C06  C05  -109.70  30.0  3
 VQS  Var_18    C11  S10  C07  C06   -72.58  30.0  3
 VQS  Var_19    C12  C11  S10  C07  -151.83  30.0  3
 VQS  Var_20    S10  C07  C09  C08   105.24  30.0  1
 VQS  Var_21    C11  S10  C07  C08   141.35  30.0  3
 VQS  Var_22    C11  S10  C07  C09    74.05  30.0  3
 VQS  Var_23    S10  C07  C06  N16    69.20  30.0  3
 VQS  Var_24    H18  C12  C11  C13  -107.28  30.0  1
 VQS  Var_25    H19  C12  C11  C13   110.06  30.0  1
 VQS  Var_26    H17  C11  C12  C13  -108.68  30.0  1
 VQS  Var_27    H23  C32  N03  C02   -93.94  30.0  1
 VQS  Var_28    H24  C32  N03  C02   147.37  30.0  1
 VQS  Var_29    H23  C32  N03  C04    75.82  30.0  1
 VQS  Var_30    H24  C32  N03  C04   -42.88  30.0  1
 VQS  Var_31    H13  C08  C07  C06     0.13  30.0  1
 VQS  Var_32    H14  C08  C07  C06  -142.62  30.0  1
 VQS  Var_33    H15  C09  C07  C06   141.16  30.0  1
 VQS  Var_34    H16  C09  C07  C06    -0.94  30.0  1
 VQS  Var_35    H15  C09  C08  C07   108.38  30.0  1
 VQS  Var_36    H16  C09  C08  C07  -105.24  30.0  1
 VQS  Var_37    H13  C08  C09  C07   105.93  30.0  1
 VQS  Var_38    H14  C08  C09  C07  -108.54  30.0  1
 VQS  Var_39    H1   C13  C12  C11  -108.92  30.0  1
 VQS  Var_40    H2   C13  C12  C11   105.20  30.0  1
 VQS  Var_41    H27  C35  O34  C33   158.04  30.0  1
 VQS  Var_42    H28  C35  O34  C33   -85.25  30.0  1
 VQS  Var_43    H25  C33  O34  C35   141.01  30.0  1
 VQS  Var_44    H26  C33  O34  C35  -102.10  30.0  1
 VQS  Var_45    H25  C33  C32  N03  -176.14  30.0  1
 VQS  Var_46    H26  C33  C32  N03    67.78  30.0  1
 VQS  Var_47    H23  C32  C33  O34    68.01  30.0  1
 VQS  Var_48    H24  C32  C33  O34  -175.53  30.0  1
 VQS  Var_49    O14  S10  C11  C13    32.81  30.0  2
 VQS  Var_50    O15  S10  C11  C13   162.36  30.0  2
 VQS  Var_51    O14  S10  C07  C06   171.91  30.0  3
 VQS  Var_52    O15  S10  C07  C06    43.05  30.0  3
 VQS  Var_53    O14  S10  C07  C08    25.83  30.0  3
 VQS  Var_54    O15  S10  C07  C08  -103.03  30.0  3
 VQS  Var_55    O14  S10  C07  C09   -41.46  30.0  3
 VQS  Var_56    O15  S10  C07  C09  -170.32  30.0  3
 VQS  Var_57    O14  S10  C11  C12   -36.35  30.0  2
 VQS  Var_58    O15  S10  C11  C12    93.20  30.0  2
 VQS  Var_59    H17  C11  S10  C07    64.82  30.0  3
 VQS  Var_60    H13  C08  C07  S10   143.15  30.0  1
 VQS  Var_61    H14  C08  C07  S10     0.39  30.0  1
 VQS  Var_62    H15  C09  C07  S10    -2.87  30.0  1
 VQS  Var_63    H16  C09  C07  S10  -144.97  30.0  1
 VQS  Var_64    H1   C13  C11  S10     0.83  30.0  1
 VQS  Var_65    H2   C13  C11  S10   143.59  30.0  1
 VQS  Var_66    H18  C12  C11  S10     3.15  30.0  1
 VQS  Var_67    H19  C12  C11  S10  -139.51  30.0  1
 VQS  Var_68    H17  C11  S10  O14  -179.69  30.0  3
 VQS  Var_69    H17  C11  S10  O15   -50.14  30.0  3
 VQS  Var_70    C25  N26  C27  C28  -146.24  30.0  1
 VQS  Var_71    O29  C28  C27  N26   -59.69  30.0  3
 VQS  Var_72    H30  N26  C27  C28    38.58  30.0  1
 VQS  Var_73    H21  C27  N26  C25   -26.22  30.0  3
 VQS  Var_74    H22  C27  N26  C25    91.38  30.0  3
 VQS  Var_75    H6   C28  C27  N26    62.18  30.0  3
 VQS  Var_76    H7   C28  C27  N26   178.63  30.0  3
 VQS  Var_77    H21  C27  C28  O29  -179.59  30.0  2
 VQS  Var_78    H22  C27  C28  O29    62.68  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
 VQS  chir_01  C02  C35  C01  N03  positiv
 VQS  chir_02  C07  C09  C06  S10  both
 VQS  chir_03  C11  S10  C12  C13  both

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
 VQS  plan-1  C17  0.020
 VQS  plan-1  C04  0.020
 VQS  plan-1  C05  0.020
 VQS  plan-1  C06  0.020
 VQS  plan-1  C07  0.020
 VQS  plan-1  C18  0.020
 VQS  plan-1  N03  0.020
 VQS  plan-1  N16  0.020
 VQS  plan-1  N31  0.020
 VQS  plan-1  H12  0.020
 VQS  plan-2  C17  0.020
 VQS  plan-2  C20  0.020
 VQS  plan-2  C21  0.020
 VQS  plan-2  C22  0.020
 VQS  plan-2  C18  0.020
 VQS  plan-2  C19  0.020
 VQS  plan-2  C23  0.020
 VQS  plan-2  N24  0.020
 VQS  plan-2  H3   0.020
 VQS  plan-2  H4   0.020
 VQS  plan-2  H5   0.020
 VQS  plan-2  H20  0.020
 VQS  plan-3  C23  0.020
 VQS  plan-3  C27  0.020
 VQS  plan-3  N24  0.020
 VQS  plan-3  N26  0.020
 VQS  plan-3  S30  0.020
 VQS  plan-3  H29  0.020
 VQS  plan-3  H30  0.020
 VQS  plan-3  C25  0.020

