# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:55:18 2022
#   Inital geometry file: a 203 line input string
#   Ligand name: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2CCO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5nc(NC(C)C)sc5c4
#
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
 QK1  QK1  '(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate'  ligand  89  46  .  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_QK1
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
 QK1  C14  C  CH3   0  -0.656  -17.8291   2.7609    0.2303
 QK1  C15  C  CH3   0  -0.649  -19.1345   4.4484   -1.0988
 QK1  C5   C  CR6   0  -0.213  -17.7799   0.4103   -4.3988
 QK1  C16  C  CH2   0  -0.350  -19.9646   0.0568   -1.5506
 QK1  C3   C  CR16  0  -0.317  -19.1021   0.2036   -6.4025
 QK1  C6   C  CR16  0  -0.271  -16.9404   1.3440   -4.9925
 QK1  C12  C  CH2   0  -0.281  -18.7729   2.1847   -2.0332
 QK1  C2   C  CR56  0   0.372  -18.2798   1.1438   -7.0287
 QK1  C13  C  CH1   0  -0.262  -18.9789   2.9731   -0.7443
 QK1  N1   N  N     0  -0.471  -18.4165   1.5830   -8.3099
 QK1  C01  C  CH2   0  -0.477  -17.5908   0.0353    5.8910
 QK1  C02  C  CH2   0  -0.193  -18.7246  -0.4575    6.7677
 QK1  C06  C  CR16  0  -0.281  -17.1560  -3.7043    0.1241
 QK1  C07  C  CR6   0   0.131  -18.4980  -3.7482    0.5017
 QK1  C08  C  CR16  0  -0.309  -18.8979  -4.7528    1.3770
 QK1  C1   C  CR5   0   0.331  -17.4859   2.4441   -8.6085
 QK1  C17  C  CH1   0   0.058  -20.1389  -0.2490   -0.0603
 QK1  C19  C  CH1   0  -0.107  -19.1713  -1.3163    0.4767
 QK1  C24  C  CH1   0  -0.005  -17.1942  -1.0210    4.8741
 QK1  C27  C  CR15  0   0.307  -17.9071  -2.6919    6.6792
 QK1  C29  C  CH2   0  -0.152  -18.5100  -4.0059    4.8777
 QK1  C30  C  CH2   0  -0.511  -17.0459  -3.5810    4.6763
 QK1  C31  C  CR15  0  -0.340  -16.9058  -2.3523    5.5698
 QK1  C32  C  CH2   0  -0.519  -19.4866  -2.7351   -0.0106
 QK1  C33  C  CR16  0  -0.397  -16.2392  -4.6269    0.6060
 QK1  C34  C  CR16  0  -0.393  -17.9986  -5.6910    1.8690
 QK1  C35  C  CR6   0   0.508  -16.6790  -5.6059    1.4773
 QK1  C4   C  CR16  0  -0.236  -18.8489  -0.1605   -5.0960
 QK1  C40  C  CR56  0  -0.226  -17.2067   1.6941   -6.3013
 QK1  C50  C  CH3   0  -0.659  -16.0900   3.9749  -11.6343
 QK1  C60  C  CH3   0  -0.639  -16.8808   5.4358   -9.7380
 QK1  F01  F  F     0  -0.318  -15.7945  -6.5006    1.9538
 QK1  N11  N  N     0  -0.572  -18.7032   0.7332   -1.8401
 QK1  N2   N  NH1   0  -0.629  -17.3523   3.0159   -9.8019
 QK1  N20  N  NH1   0  -0.669  -19.1518  -1.2962    1.9269
 QK1  O01  O  O2    0  -0.487  -18.3610  -1.6443    7.4567
 QK1  O18  O  OH1   0  -0.665  -21.4910  -0.6140    0.0967
 QK1  O22  O  O     0  -0.509  -17.0159  -0.5524    2.1785
 QK1  O23  O  O2    0  -0.492  -18.2749  -1.1796    3.9472
 QK1  O28  O  O     0  -0.502  -18.9863  -3.3158    6.0219
 QK1  S1   S  S2    0   0.175  -16.3455   2.8158   -7.3125
 QK1  S8   S  S     0   1.368  -17.5301  -0.0412   -2.7082
 QK1  H1   H  HCH3  0   0.228  -17.9901   3.3267    1.1487
 QK1  H2   H  HCH3  0   0.233  -17.7076   1.7129    0.5041
 QK1  H3   H  HCH3  0   0.217  -16.8870   3.0982   -0.2089
 QK1  H4   H  HCH3  0   0.234  -19.3077   5.0460   -0.2037
 QK1  H5   H  HCH3  0   0.218  -18.2337   4.8309   -1.5846
 QK1  H6   H  HCH3  0   0.230  -19.9738   4.6116   -1.7767
 QK1  H7   H  HCH2  0   0.270  -20.7785   0.7182   -1.8594
 QK1  H8   H  HCH2  0   0.277  -20.0704  -0.8539   -2.1402
 QK1  H9   H  HCR6  0   0.270  -19.9263  -0.2378   -6.9464
 QK1  H10  H  HCR6  0   0.294  -16.1091   1.7781   -4.4536
 QK1  H11  H  HCH2  0   0.258  -17.8443   2.5343   -2.4891
 QK1  H12  H  HCH2  0   0.252  -19.5758   2.4103   -2.7441
 QK1  H13  H  HCH1  0   0.234  -19.9130   2.6476   -0.2744
 QK1  H14  H  HCH2  0   0.243  -16.7196   0.2672    6.5096
 QK1  H15  H  HCH2  0   0.253  -17.8782   0.9611    5.3882
 QK1  H16  H  HCH2  0   0.241  -18.9571   0.2763    7.5395
 QK1  H17  H  HCH2  0   0.214  -19.6349  -0.6067    6.1778
 QK1  H18  H  HCR6  0   0.258  -16.8163  -2.9429   -0.5670
 QK1  H19  H  HCR6  0   0.260  -19.9350  -4.8102    1.6851
 QK1  H20  H  HCH1  0   0.235  -19.9214   0.6702    0.4985
 QK1  H21  H  HCH1  0   0.259  -18.1699  -1.0390    0.1474
 QK1  H22  H  HCH1  0   0.271  -16.3012  -0.7057    4.3339
 QK1  H23  H  HCR5  0   0.217  -17.4417  -3.3898    7.3898
 QK1  H24  H  HCH2  0   0.220  -19.1360  -3.7452    4.0230
 QK1  H25  H  HCH2  0   0.211  -18.5893  -5.0872    5.0272
 QK1  H26  H  HCH2  0   0.257  -16.3712  -4.3647    5.0233
 QK1  H27  H  HCH2  0   0.257  -16.8032  -3.3981    3.6291
 QK1  H28  H  HCR5  0   0.271  -15.9022  -2.2764    5.9946
 QK1  H29  H  HCH2  0   0.264  -19.4946  -2.7474   -1.1014
 QK1  H30  H  HCH2  0   0.249  -20.4917  -3.0161    0.3107
 QK1  H31  H  HCR6  0   0.274  -15.2000  -4.5848    0.3061
 QK1  H32  H  HCR6  0   0.274  -18.3220  -6.4658    2.5521
 QK1  H33  H  HCR6  0   0.283  -19.4844  -0.8984   -4.6243
 QK1  H34  H  HCH1  0   0.252  -15.4614   3.8283   -9.6074
 QK1  H35  H  HCH3  0   0.245  -15.6945   2.9977  -11.9099
 QK1  H36  H  HCH3  0   0.232  -16.9908   4.1625  -12.2220
 QK1  H37  H  HCH3  0   0.244  -15.3535   4.7301  -11.9050
 QK1  H38  H  HCH3  0   0.235  -17.1006   5.4873   -8.6711
 QK1  H39  H  HCH3  0   0.236  -16.1212   6.1862   -9.9586
 QK1  H40  H  HCH3  0   0.229  -17.7866   5.6986  -10.2867
 QK1  H41  H  HNH1  0   0.406  -18.0870   2.8157  -10.4664
 QK1  H42  H  HNH1  0   0.399  -19.9180  -1.7320    2.4192
 QK1  H43  H  HOH1  0   0.454  -21.7126  -0.6022    1.0330
 QK1  C21  C  C     0   0.761  -18.0554  -0.9766    2.6412
 QK1  O10  O  OS    0  -0.645  -16.2450   0.4964   -2.2913
 QK1  C41  C  CH1   0  -0.122  -16.3884   4.0523  -10.1454
 QK1  O9   O  OS    0  -0.644  -17.7688  -1.4718   -2.5795

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
 QK1  C50  C41  single    1.520  0.020  1.520
 QK1  C41  C60  single    1.524  0.020  1.524
 QK1  C41  N2   single    1.456  0.020  1.456
 QK1  N2   C1   single    1.330  0.020  1.330
 QK1  C1   N1   aromatic  1.303  0.020  1.303
 QK1  C1   S1   aromatic  1.766  0.020  1.766
 QK1  N1   C2   aromatic  1.361  0.020  1.361
 QK1  S1   C40  aromatic  1.739  0.020  1.739
 QK1  C2   C3   aromatic  1.397  0.020  1.397
 QK1  C2   C40  aromatic  1.408  0.020  1.408
 QK1  C3   C4   aromatic  1.380  0.020  1.380
 QK1  C40  C6   aromatic  1.381  0.020  1.381
 QK1  C4   C5   aromatic  1.398  0.020  1.398
 QK1  C6   C5   aromatic  1.389  0.020  1.389
 QK1  C5   S8   single    1.768  0.020  1.768
 QK1  S8   O9   double    1.456  0.020  1.456
 QK1  S8   O10  double    1.454  0.020  1.454
 QK1  S8   N11  single    1.652  0.020  1.652
 QK1  C12  N11  single    1.466  0.020  1.466
 QK1  C12  C13  single    1.525  0.020  1.525
 QK1  N11  C16  single    1.460  0.020  1.460
 QK1  C16  C17  single    1.531  0.020  1.531
 QK1  C15  C13  single    1.525  0.020  1.525
 QK1  C13  C14  single    1.522  0.020  1.522
 QK1  C32  C07  single    1.505  0.020  1.505
 QK1  C32  C19  single    1.533  0.020  1.533
 QK1  C17  O18  single    1.409  0.020  1.409
 QK1  C17  C19  single    1.537  0.020  1.537
 QK1  C06  C07  aromatic  1.395  0.020  1.395
 QK1  C06  C33  aromatic  1.387  0.020  1.387
 QK1  C07  C08  aromatic  1.391  0.020  1.391
 QK1  C19  N20  single    1.451  0.020  1.451
 QK1  C33  C35  aromatic  1.382  0.020  1.382
 QK1  C08  C34  aromatic  1.390  0.020  1.390
 QK1  C35  C34  aromatic  1.379  0.020  1.379
 QK1  C35  F01  single    1.345  0.020  1.345
 QK1  N20  C21  single    1.347  0.020  1.347
 QK1  O22  C21  double    1.214  0.020  1.214
 QK1  C21  O23  single    1.340  0.020  1.340
 QK1  O23  C24  single    1.432  0.020  1.432
 QK1  C24  C01  single    1.519  0.020  1.519
 QK1  C24  C31  single    1.529  0.020  1.529
 QK1  C30  C29  single    1.538  0.020  1.538
 QK1  C30  C31  single    1.526  0.020  1.526
 QK1  C29  O28  single    1.419  0.020  1.419
 QK1  C01  C02  single    1.516  0.020  1.516
 QK1  O28  C27  single    1.409  0.020  1.409
 QK1  C31  C27  single    1.533  0.020  1.533
 QK1  C02  O01  single    1.420  0.020  1.420
 QK1  C27  O01  single    1.381  0.020  1.381
 QK1  C14  H1   single    0.970  0.020  1.090
 QK1  C14  H2   single    0.970  0.020  1.090
 QK1  C14  H3   single    0.970  0.020  1.090
 QK1  C15  H4   single    0.970  0.020  1.090
 QK1  C15  H5   single    0.970  0.020  1.090
 QK1  C15  H6   single    0.970  0.020  1.090
 QK1  C16  H7   single    0.970  0.020  1.090
 QK1  C16  H8   single    0.970  0.020  1.090
 QK1  C3   H9   single    0.930  0.020  1.080
 QK1  C6   H10  single    0.930  0.020  1.080
 QK1  C12  H11  single    0.970  0.020  1.090
 QK1  C12  H12  single    0.970  0.020  1.090
 QK1  C13  H13  single    0.970  0.020  1.090
 QK1  C01  H14  single    0.970  0.020  1.090
 QK1  C01  H15  single    0.970  0.020  1.090
 QK1  C02  H16  single    0.970  0.020  1.090
 QK1  C02  H17  single    0.970  0.020  1.090
 QK1  C06  H18  single    0.930  0.020  1.080
 QK1  C08  H19  single    0.930  0.020  1.080
 QK1  C17  H20  single    0.970  0.020  1.090
 QK1  C19  H21  single    0.970  0.020  1.090
 QK1  C24  H22  single    0.970  0.020  1.090
 QK1  C27  H23  single    0.970  0.020  1.090
 QK1  C29  H24  single    0.970  0.020  1.090
 QK1  C29  H25  single    0.970  0.020  1.090
 QK1  C30  H26  single    0.970  0.020  1.090
 QK1  C30  H27  single    0.970  0.020  1.090
 QK1  C31  H28  single    0.970  0.020  1.090
 QK1  C32  H29  single    0.970  0.020  1.090
 QK1  C32  H30  single    0.970  0.020  1.090
 QK1  C33  H31  single    0.930  0.020  1.080
 QK1  C34  H32  single    0.930  0.020  1.080
 QK1  C4   H33  single    0.930  0.020  1.080
 QK1  C41  H34  single    0.970  0.020  1.090
 QK1  C50  H35  single    0.970  0.020  1.090
 QK1  C50  H36  single    0.970  0.020  1.090
 QK1  C50  H37  single    0.970  0.020  1.090
 QK1  C60  H38  single    0.970  0.020  1.090
 QK1  C60  H39  single    0.970  0.020  1.090
 QK1  C60  H40  single    0.970  0.020  1.090
 QK1  N2   H41  single    0.860  0.020  1.020
 QK1  N20  H42  single    0.860  0.020  1.020
 QK1  O18  H43  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
 QK1  H3   C14  H2   107.55  3.000
 QK1  H3   C14  H1   107.79  3.000
 QK1  H2   C14  H1   107.68  3.000
 QK1  H3   C14  C13  110.54  3.000
 QK1  H2   C14  C13  112.28  3.000
 QK1  H1   C14  C13  110.81  3.000
 QK1  H6   C15  H5   107.79  3.000
 QK1  H6   C15  H4   107.82  3.000
 QK1  H5   C15  H4   107.71  3.000
 QK1  H6   C15  C13  111.57  3.000
 QK1  H5   C15  C13  110.96  3.000
 QK1  H4   C15  C13  110.83  3.000
 QK1  S8   C5   C4   118.74  3.000
 QK1  S8   C5   C6   119.68  3.000
 QK1  C4   C5   C6   121.56  3.000
 QK1  H8   C16  H7   106.29  3.000
 QK1  H8   C16  N11  111.32  3.000
 QK1  H7   C16  N11  107.87  3.000
 QK1  H8   C16  C17  110.40  3.000
 QK1  H7   C16  C17  108.12  3.000
 QK1  N11  C16  C17  112.56  3.000
 QK1  H9   C3   C4   120.55  3.000
 QK1  H9   C3   C2   119.85  3.000
 QK1  C4   C3   C2   119.60  3.000
 QK1  H10  C6   C40  121.25  3.000
 QK1  H10  C6   C5   121.43  3.000
 QK1  C40  C6   C5   117.32  3.000
 QK1  H12  C12  H11  106.64  3.000
 QK1  H12  C12  N11  108.91  3.000
 QK1  H11  C12  N11  109.36  3.000
 QK1  H12  C12  C13  110.06  3.000
 QK1  H11  C12  C13  107.59  3.000
 QK1  N11  C12  C13  114.02  3.000
 QK1  C40  C2   N1   115.89  3.000
 QK1  C40  C2   C3   118.68  3.000
 QK1  N1   C2   C3   125.44  3.000
 QK1  H13  C13  C12  108.92  3.000
 QK1  H13  C13  C15  107.47  3.000
 QK1  C12  C13  C15  108.51  3.000
 QK1  H13  C13  C14  109.15  3.000
 QK1  C15  C13  C14  111.15  3.000
 QK1  C12  C13  C14  111.53  3.000
 QK1  C1   N1   C2   110.94  3.000
 QK1  H15  C01  H14  106.88  3.000
 QK1  H15  C01  C24  110.50  3.000
 QK1  H14  C01  C24  108.56  3.000
 QK1  H15  C01  C02  110.19  3.000
 QK1  H14  C01  C02  109.74  3.000
 QK1  C24  C01  C02  110.88  3.000
 QK1  H17  C02  H16  107.21  3.000
 QK1  H17  C02  O01  111.13  3.000
 QK1  H16  C02  O01  105.89  3.000
 QK1  H17  C02  C01  110.77  3.000
 QK1  H16  C02  C01  110.50  3.000
 QK1  O01  C02  C01  111.16  3.000
 QK1  H18  C06  C33  118.82  3.000
 QK1  H18  C06  C07  119.79  3.000
 QK1  C33  C06  C07  121.39  3.000
 QK1  C32  C07  C08  120.76  3.000
 QK1  C08  C07  C06  118.01  3.000
 QK1  C32  C07  C06  121.23  3.000
 QK1  H19  C08  C34  118.88  3.000
 QK1  H19  C08  C07  119.49  3.000
 QK1  C34  C08  C07  121.63  3.000
 QK1  S1   C1   N2   120.21  3.000
 QK1  S1   C1   N1   115.61  3.000
 QK1  N2   C1   N1   124.17  3.000
 QK1  H20  C17  O18  110.51  3.000
 QK1  H20  C17  C19  106.20  3.000
 QK1  O18  C17  C19  112.65  3.000
 QK1  H20  C17  C16  107.80  3.000
 QK1  C19  C17  C16  114.01  3.000
 QK1  O18  C17  C16  105.62  3.000
 QK1  H21  C19  N20  106.63  3.000
 QK1  H21  C19  C32  109.17  3.000
 QK1  N20  C19  C32  109.48  3.000
 QK1  H21  C19  C17  107.22  3.000
 QK1  N20  C19  C17  110.37  3.000
 QK1  C32  C19  C17  113.71  3.000
 QK1  H22  C24  O23  109.23  3.000
 QK1  H22  C24  C31  108.82  3.000
 QK1  O23  C24  C31  109.89  3.000
 QK1  H22  C24  C01  110.15  3.000
 QK1  C31  C24  C01  110.49  3.000
 QK1  O23  C24  C01  108.25  3.000
 QK1  H23  C27  O28  110.16  3.000
 QK1  H23  C27  O01  104.88  3.000
 QK1  O28  C27  O01  110.28  3.000
 QK1  H23  C27  C31  109.39  3.000
 QK1  O01  C27  C31  117.00  3.000
 QK1  O28  C27  C31  105.12  3.000
 QK1  H25  C29  H24  107.55  3.000
 QK1  H25  C29  O28  110.25  3.000
 QK1  H24  C29  O28  108.84  3.000
 QK1  H25  C29  C30  111.09  3.000
 QK1  H24  C29  C30  112.19  3.000
 QK1  O28  C29  C30  106.91  3.000
 QK1  H27  C30  H26  106.77  3.000
 QK1  H27  C30  C31  114.01  3.000
 QK1  H26  C30  C31  109.61  3.000
 QK1  H27  C30  C29  112.59  3.000
 QK1  H26  C30  C29  110.40  3.000
 QK1  C31  C30  C29  103.48  3.000
 QK1  H28  C31  C30  111.59  3.000
 QK1  H28  C31  C27  109.52  3.000
 QK1  C30  C31  C27  100.69  3.000
 QK1  H28  C31  C24  106.84  3.000
 QK1  C27  C31  C24  113.51  3.000
 QK1  C30  C31  C24  114.66  3.000
 QK1  H30  C32  H29  106.53  3.000
 QK1  H30  C32  C19  109.50  3.000
 QK1  H29  C32  C19  109.26  3.000
 QK1  H30  C32  C07  109.34  3.000
 QK1  H29  C32  C07  109.73  3.000
 QK1  C19  C32  C07  112.31  3.000
 QK1  H31  C33  C35  120.50  3.000
 QK1  H31  C33  C06  120.83  3.000
 QK1  C35  C33  C06  118.67  3.000
 QK1  H32  C34  C35  120.62  3.000
 QK1  H32  C34  C08  120.89  3.000
 QK1  C35  C34  C08  118.49  3.000
 QK1  F01  C35  C34  119.17  3.000
 QK1  F01  C35  C33  119.02  3.000
 QK1  C34  C35  C33  121.81  3.000
 QK1  H33  C4   C3   119.01  3.000
 QK1  H33  C4   C5   120.67  3.000
 QK1  C3   C4   C5   120.32  3.000
 QK1  S1   C40  C2   109.22  3.000
 QK1  C2   C40  C6   122.51  3.000
 QK1  S1   C40  C6   128.27  3.000
 QK1  H37  C50  H36  107.76  3.000
 QK1  H37  C50  H35  108.28  3.000
 QK1  H36  C50  H35  108.50  3.000
 QK1  H37  C50  C41  109.93  3.000
 QK1  H36  C50  C41  110.88  3.000
 QK1  H35  C50  C41  111.38  3.000
 QK1  H40  C60  H39  108.11  3.000
 QK1  H40  C60  H38  108.26  3.000
 QK1  H39  C60  H38  107.81  3.000
 QK1  H40  C60  C41  110.64  3.000
 QK1  H39  C60  C41  110.22  3.000
 QK1  H38  C60  C41  111.69  3.000
 QK1  S8   N11  C12  115.38  3.000
 QK1  C12  N11  C16  116.34  3.000
 QK1  S8   N11  C16  120.03  3.000
 QK1  H41  N2   C41  117.84  3.000
 QK1  H41  N2   C1   115.58  3.000
 QK1  C41  N2   C1   125.73  3.000
 QK1  H42  N20  C21  117.49  3.000
 QK1  H42  N20  C19  118.12  3.000
 QK1  C21  N20  C19  122.98  3.000
 QK1  C27  O01  C02  116.42  3.000
 QK1  H43  O18  C17  109.04  3.000
 QK1  C24  O23  C21  119.37  3.000
 QK1  C29  O28  C27  109.54  3.000
 QK1  C40  S1   C1    88.35  3.000
 QK1  O9   S8   O10  118.87  3.000
 QK1  O10  S8   N11  107.67  3.000
 QK1  O9   S8   N11  107.32  3.000
 QK1  N11  S8   C5   106.41  3.000
 QK1  O10  S8   C5   107.74  3.000
 QK1  O9   S8   C5   108.20  3.000
 QK1  O23  C21  O22  124.38  3.000
 QK1  O23  C21  N20  110.34  3.000
 QK1  O22  C21  N20  125.28  3.000
 QK1  H34  C41  N2   107.39  3.000
 QK1  H34  C41  C60  109.14  3.000
 QK1  N2   C41  C60  111.66  3.000
 QK1  H34  C41  C50  107.73  3.000
 QK1  N2   C41  C50  108.94  3.000
 QK1  C60  C41  C50  111.80  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
 QK1  CONST_01  C2   C3   C4   C5      0.00   0.0  0
 QK1  CONST_02  S1   C40  C6   C5    180.00   0.0  0
 QK1  CONST_03  C2   C40  C6   C5      0.00   0.0  0
 QK1  CONST_04  C1   N1   C2   C3    180.00   0.0  0
 QK1  CONST_05  S1   C40  C2   C3    180.00   0.0  0
 QK1  CONST_06  C6   C40  C2   C3      0.00   0.0  0
 QK1  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 QK1  CONST_08  C1   S1   C40  C6    180.00   0.0  0
 QK1  CONST_09  N1   C2   C40  C6    180.00   0.0  0
 QK1  CONST_10  S1   C1   N1   C2      0.00   0.0  0
 QK1  CONST_11  C1   S1   C40  C2      0.00   0.0  0
 QK1  CONST_12  C40  S1   C1   N1      0.00   0.0  0
 QK1  CONST_13  C4   C3   C2   N1    180.00   0.0  0
 QK1  CONST_14  S1   C40  C2   N1      0.00   0.0  0
 QK1  CONST_15  C34  C08  C07  C06     0.00   0.0  0
 QK1  CONST_16  C34  C35  C33  C06     0.00   0.0  0
 QK1  CONST_17  C35  C33  C06  C07     0.00   0.0  0
 QK1  CONST_18  C35  C34  C08  C07     0.00   0.0  0
 QK1  CONST_19  C33  C06  C07  C08     0.00   0.0  0
 QK1  CONST_20  C33  C35  C34  C08     0.00   0.0  0
 QK1  CONST_21  C40  C2   N1   C1      0.00   0.0  0
 QK1  CONST_22  C40  C2   C3   C4      0.00   0.0  0
 QK1  CONST_23  C40  C6   C5   C4      0.00   0.0  0
 QK1  CONST_24  S8   C5   C4   C3    180.00   0.0  0
 QK1  CONST_25  N2   C1   N1   C2    180.00   0.0  0
 QK1  CONST_26  F01  C35  C33  C06   180.00   0.0  0
 QK1  CONST_27  F01  C35  C34  C08   180.00   0.0  0
 QK1  CONST_28  C33  C06  C07  C32   180.00   0.0  0
 QK1  CONST_29  C34  C08  C07  C32   180.00   0.0  0
 QK1  CONST_30  N2   C1   S1   C40   180.00   0.0  0
 QK1  CONST_31  S8   C5   C6   C40   180.00   0.0  0
 QK1  CONST_32  H9   C3   C4   C5    180.00   0.0  0
 QK1  CONST_33  H33  C4   C5   C6    180.00   0.0  0
 QK1  CONST_34  H10  C6   C40  C2    180.00   0.0  0
 QK1  CONST_35  H19  C08  C07  C06   180.00   0.0  0
 QK1  CONST_36  H31  C33  C06  C07   180.00   0.0  0
 QK1  CONST_37  H32  C34  C08  C07   180.00   0.0  0
 QK1  CONST_38  H18  C06  C07  C08   180.00   0.0  0
 QK1  CONST_39  C41  N2   C1   N1    180.00   0.0  0
 QK1  CONST_40  S1   C1   N2   C41     0.00   0.0  0
 QK1  CONST_41  H41  N2   C1   N1      0.00   0.0  0
 QK1  Var_01    O01  C02  C01  C24    58.75  30.0  1
 QK1  Var_02    C30  C29  O28  C27   -10.11  30.0  1
 QK1  Var_03    O28  C29  C30  C31   -14.39  30.0  1
 QK1  Var_04    O9   S8   C5   C6   -141.14  30.0  2
 QK1  Var_05    C19  C32  C07  C06   -64.72  30.0  2
 QK1  Var_06    C12  N11  S8   C5    -54.22  30.0  3
 QK1  Var_07    C50  C41  N2   C1    153.46  30.0  1
 QK1  Var_08    N20  C21  O23  C24   174.17  30.0  1
 QK1  Var_09    N11  C12  C13  C14    61.32  30.0  2
 QK1  Var_10    C13  C12  N11  C16    74.02  30.0  3
 QK1  Var_11    C17  C16  N11  C12  -100.46  30.0  3
 QK1  Var_12    H4   C15  C13  C14   -58.33  30.0  3
 QK1  Var_13    H1   C14  C13  C15    58.97  30.0  3
 QK1  Var_14    H38  C60  C41  C50   179.62  30.0  3
 QK1  Var_15    H35  C50  C41  C60   177.34  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
 QK1  chir_01  C17  C16  O18  C19  negativ
 QK1  chir_02  C19  N20  C32  C17  negativ
 QK1  chir_03  C24  O23  C31  C01  positiv
 QK1  chir_04  C27  O28  O01  C31  positiv
 QK1  chir_05  C31  C24  C30  C27  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
 QK1  plan-1  C06  0.020
 QK1  plan-1  C07  0.020
 QK1  plan-1  C08  0.020
 QK1  plan-1  C32  0.020
 QK1  plan-1  C33  0.020
 QK1  plan-1  C34  0.020
 QK1  plan-1  C35  0.020
 QK1  plan-1  F01  0.020
 QK1  plan-1  H18  0.020
 QK1  plan-1  H19  0.020
 QK1  plan-1  H31  0.020
 QK1  plan-1  H32  0.020
 QK1  plan-2  C5   0.020
 QK1  plan-2  C3   0.020
 QK1  plan-2  C6   0.020
 QK1  plan-2  C2   0.020
 QK1  plan-2  N1   0.020
 QK1  plan-2  C1   0.020
 QK1  plan-2  C4   0.020
 QK1  plan-2  C40  0.020
 QK1  plan-2  N2   0.020
 QK1  plan-2  S1   0.020
 QK1  plan-2  S8   0.020
 QK1  plan-2  H9   0.020
 QK1  plan-2  H10  0.020
 QK1  plan-2  H33  0.020
 QK1  plan-3  C1   0.020
 QK1  plan-3  N2   0.020
 QK1  plan-3  H41  0.020
 QK1  plan-3  C41  0.020
 QK1  plan-4  N20  0.020
 QK1  plan-4  O22  0.020
 QK1  plan-4  O23  0.020
 QK1  plan-4  C21  0.020

