# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 17:44:09 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-(3,5-difluorophenyl)-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](Cc1cc(F)cc(F)c1)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
 QJY  QJY  '(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate'  ligand  89  47  .  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_QJY
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
 QJY  C1   C  CH2   0  -0.476   -9.0995  15.2899  -5.3647
 QJY  C10  C  CR16  0  -0.225  -10.2069  17.0101   5.1673
 QJY  C11  C  CR6   0  -0.223   -9.8988  15.8909   4.3893
 QJY  C12  C  CR16  0  -0.475   -5.6396  17.5515   0.3433
 QJY  C13  C  CR16  0  -0.269  -10.0573  14.6000   4.8741
 QJY  C14  C  CR6   0   0.172   -6.2655  18.6104  -0.3128
 QJY  C15  C  CR16  0  -0.493   -5.6105  19.2471  -1.3628
 QJY  C2   C  CR5   0   0.331  -11.3349  13.9871   8.4181
 QJY  C20  C  CH2   0  -0.270  -11.7809  16.1227   1.9328
 QJY  C21  C  CH1   0  -0.263  -12.4216  15.8564   0.5727
 QJY  C22  C  CH3   0  -0.658  -11.5706  14.9360  -0.2905
 QJY  C23  C  CH3   0  -0.649  -13.8086  15.2625   0.7970
 QJY  C25  C  CH1   0   0.057  -10.1389  18.4204   0.0119
 QJY  C27  C  CH1   0  -0.096   -8.7095  18.0377  -0.3814
 QJY  C29  C  C     0   0.767   -8.2893  16.6640  -2.3643
 QJY  C32  C  CH1   0  -0.007   -7.9120  15.6013  -4.4696
 QJY  C33  C  CR15  0   0.305   -6.9190  16.7051  -6.5499
 QJY  C35  C  CH2   0  -0.156   -5.9232  18.1236  -5.0285
 QJY  C36  C  CH2   0  -0.512   -5.5831  16.6818  -4.6129
 QJY  C37  C  CR15  0  -0.339   -6.6576  15.8506  -5.3065
 QJY  C38  C  CH2   0  -0.525   -7.6489  19.0457   0.0842
 QJY  C39  C  CR6   0   0.563   -4.3811  17.1604  -0.0663
 QJY  C40  C  CR6   0   0.562   -4.3507  18.8171  -1.7326
 QJY  C41  C  CR16  0  -0.573   -3.7037  17.7709  -1.1062
 QJY  C42  C  CR56  0  -0.225  -10.5319  14.4623   6.1630
 QJY  C44  C  CH3   0  -0.658  -11.6712  11.6555  11.2316
 QJY  C45  C  CH3   0  -0.639  -13.2619  11.5258   9.2800
 QJY  C6   C  CH2   0  -0.193   -9.2701  16.3606  -6.4240
 QJY  C7   C  CR56  0   0.372  -10.8512  15.5678   6.9742
 QJY  C9   C  CR16  0  -0.317  -10.6850  16.8541   6.4521
 QJY  F46  F  F     0  -0.310   -3.7786  16.1440   0.5676
 QJY  F47  F  F     0  -0.312   -3.7285  19.4349  -2.7477
 QJY  N28  N  NH1   0  -0.662   -8.6211  17.8452  -1.8122
 QJY  N3   N  N     0  -0.471  -11.3018  15.2750   8.2252
 QJY  N8   N  NH1   0  -0.628  -11.6984  13.4108   9.5609
 QJY  O17  O  OS    0  -0.648   -8.1977  17.1260   2.8297
 QJY  O18  O  OS    0  -0.646   -8.9613  14.8182   2.2162
 QJY  O30  O  O     0  -0.513   -8.0773  15.6395  -1.7464
 QJY  O31  O  O2    0  -0.491   -8.2291  16.7660  -3.6977
 QJY  O34  O  O     0  -0.502   -6.8589  18.0365  -6.0916
 QJY  O4   O  O2    0  -0.487   -8.1030  16.4808  -7.2235
 QJY  S16  S  S     0   1.382   -9.2638  16.1342   2.7586
 QJY  S5   S  S2    0   0.175  -10.8261  12.9963   7.0484
 QJY  H1   H  HCH2  0   0.253  -10.0117  15.1986  -4.7712
 QJY  H2   H  HCH2  0   0.243   -8.9328  14.3208  -5.8426
 QJY  H4   H  HCR6  0   0.274   -6.1281  17.0416   1.1643
 QJY  H5   H  HCR6  0   0.293   -9.8189  13.7369   4.2681
 QJY  H6   H  HCR6  0   0.276   -6.0785  20.0708  -1.8873
 QJY  H7   H  HCH2  0   0.253  -12.4590  16.7221   2.5503
 QJY  H8   H  HCH2  0   0.255  -11.6655  15.1628   2.4417
 QJY  H9   H  HCH1  0   0.233  -12.5544  16.8120   0.0549
 QJY  H10  H  HCH3  0   0.235  -10.5818  15.3466  -0.4929
 QJY  H11  H  HCH3  0   0.217  -11.4327  13.9689   0.1987
 QJY  H12  H  HCH3  0   0.227  -12.0544  14.7547  -1.2513
 QJY  H13  H  HCH3  0   0.229  -14.4368  15.9216   1.3984
 QJY  H14  H  HCH3  0   0.234  -14.3166  15.0963  -0.1532
 QJY  H15  H  HCH3  0   0.219  -13.7447  14.3004   1.3107
 QJY  H18  H  HCH1  0   0.235  -10.7992  17.7660  -0.5705
 QJY  H19  H  HCH1  0   0.266   -8.4957  17.0705   0.0708
 QJY  H20  H  HCH1  0   0.272   -7.7197  14.7675  -3.7944
 QJY  H21  H  HCR5  0   0.218   -6.1306  16.5223  -7.2945
 QJY  H22  H  HCH2  0   0.213   -5.0272  18.6591  -5.3563
 QJY  H23  H  HCH2  0   0.219   -6.3723  18.6947  -4.2139
 QJY  H24  H  HCH2  0   0.256   -5.5555  16.5501  -3.5308
 QJY  H25  H  HCH2  0   0.257   -4.6003  16.3989  -4.9917
 QJY  H26  H  HCR5  0   0.271   -6.2790  14.8710  -5.6073
 QJY  H27  H  HCH2  0   0.263   -7.8540  20.0258  -0.3480
 QJY  H28  H  HCH2  0   0.268   -7.7065  19.1551   1.1679
 QJY  H29  H  HCR6  0   0.299   -2.7170  17.4469  -1.4105
 QJY  H30  H  HCH1  0   0.253  -11.1170  11.4628   9.1872
 QJY  H31  H  HCH3  0   0.244  -11.7872  10.5851  11.3945
 QJY  H32  H  HCH3  0   0.244  -10.6730  11.9445  11.5593
 QJY  H33  H  HCH3  0   0.232  -12.4034  12.1692  11.8580
 QJY  H34  H  HCH3  0   0.236  -13.3672  10.4480   9.4055
 QJY  H35  H  HCH3  0   0.229  -14.0521  12.0134   9.8529
 QJY  H36  H  HCH3  0   0.235  -13.4126  11.7560   8.2248
 QJY  H37  H  HCH2  0   0.215   -9.5363  17.3199  -5.9682
 QJY  H38  H  HCH2  0   0.241  -10.0749  16.0963  -7.1103
 QJY  H39  H  HCR6  0   0.270  -10.9227  17.7173   7.0591
 QJY  H40  H  HNH1  0   0.397   -8.7347  18.6478  -2.4128
 QJY  H41  H  HNH1  0   0.405  -12.0457  14.0383  10.2733
 QJY  O26  O  OH1   0  -0.667  -10.3441  19.7681  -0.3395
 QJY  C24  C  CH2   0  -0.355  -10.4628  18.2060   1.4983
 QJY  N19  N  N     0  -0.586  -10.4841  16.7979   1.8766
 QJY  H3   H  HCR6  0   0.283  -10.0729  18.0083   4.7706
 QJY  C43  C  CH1   0  -0.123  -11.8900  11.9816   9.7633
 QJY  H16  H  HCH2  0   0.276   -9.7770  18.7742   2.1268
 QJY  H17  H  HCH2  0   0.265  -11.4618  18.6081   1.6944
 QJY  H42  H  HOH1  0   0.457  -11.2885  19.9531  -0.3231

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
 QJY  O4   C33  single    1.380  0.020  1.380
 QJY  O4   C6   single    1.420  0.020  1.420
 QJY  C33  C37  single    1.531  0.020  1.531
 QJY  C33  O34  single    1.409  0.020  1.409
 QJY  C6   C1   single    1.516  0.020  1.516
 QJY  C37  C36  single    1.525  0.020  1.525
 QJY  C37  C32  single    1.528  0.020  1.528
 QJY  C1   C32  single    1.519  0.020  1.519
 QJY  O34  C35  single    1.419  0.020  1.419
 QJY  C35  C36  single    1.539  0.020  1.539
 QJY  C32  O31  single    1.433  0.020  1.433
 QJY  O31  C29  single    1.339  0.020  1.339
 QJY  F47  C40  single    1.341  0.020  1.341
 QJY  C29  O30  double    1.215  0.020  1.215
 QJY  C29  N28  single    1.345  0.020  1.345
 QJY  N28  C27  single    1.446  0.020  1.446
 QJY  C40  C41  aromatic  1.380  0.020  1.380
 QJY  C40  C15  aromatic  1.382  0.020  1.382
 QJY  C41  C39  aromatic  1.383  0.020  1.383
 QJY  C15  C14  aromatic  1.392  0.020  1.392
 QJY  C27  C25  single    1.531  0.020  1.531
 QJY  C27  C38  single    1.535  0.020  1.535
 QJY  C39  F46  single    1.341  0.020  1.341
 QJY  C39  C12  aromatic  1.380  0.020  1.380
 QJY  C14  C12  aromatic  1.394  0.020  1.394
 QJY  C14  C38  single    1.504  0.020  1.504
 QJY  C22  C21  single    1.522  0.020  1.522
 QJY  O26  C25  single    1.408  0.020  1.408
 QJY  C25  C24  single    1.536  0.020  1.536
 QJY  C21  C23  single    1.525  0.020  1.525
 QJY  C21  C20  single    1.527  0.020  1.527
 QJY  C24  N19  single    1.458  0.020  1.458
 QJY  N19  C20  single    1.463  0.020  1.463
 QJY  N19  S16  single    1.645  0.020  1.645
 QJY  O18  S16  double    1.455  0.020  1.455
 QJY  O17  S16  double    1.458  0.020  1.458
 QJY  S16  C11  single    1.767  0.020  1.767
 QJY  C11  C13  aromatic  1.388  0.020  1.388
 QJY  C11  C10  aromatic  1.397  0.020  1.397
 QJY  C13  C42  aromatic  1.380  0.020  1.380
 QJY  C10  C9   aromatic  1.380  0.020  1.380
 QJY  C42  C7   aromatic  1.408  0.020  1.408
 QJY  C42  S5   aromatic  1.738  0.020  1.738
 QJY  C9   C7   aromatic  1.398  0.020  1.398
 QJY  C7   N3   aromatic  1.362  0.020  1.362
 QJY  S5   C2   aromatic  1.765  0.020  1.765
 QJY  N3   C2   aromatic  1.303  0.020  1.303
 QJY  C2   N8   single    1.331  0.020  1.331
 QJY  N8   C43  single    1.456  0.020  1.456
 QJY  C45  C43  single    1.524  0.020  1.524
 QJY  C43  C44  single    1.520  0.020  1.520
 QJY  C1   H1   single    0.970  0.020  1.090
 QJY  C1   H2   single    0.970  0.020  1.090
 QJY  C10  H3   single    0.930  0.020  1.080
 QJY  C12  H4   single    0.930  0.020  1.080
 QJY  C13  H5   single    0.930  0.020  1.080
 QJY  C15  H6   single    0.930  0.020  1.080
 QJY  C20  H7   single    0.970  0.020  1.090
 QJY  C20  H8   single    0.970  0.020  1.090
 QJY  C21  H9   single    0.970  0.020  1.090
 QJY  C22  H10  single    0.970  0.020  1.090
 QJY  C22  H11  single    0.970  0.020  1.090
 QJY  C22  H12  single    0.970  0.020  1.090
 QJY  C23  H13  single    0.970  0.020  1.090
 QJY  C23  H14  single    0.970  0.020  1.090
 QJY  C23  H15  single    0.970  0.020  1.090
 QJY  C24  H16  single    0.970  0.020  1.090
 QJY  C24  H17  single    0.970  0.020  1.090
 QJY  C25  H18  single    0.970  0.020  1.090
 QJY  C27  H19  single    0.970  0.020  1.090
 QJY  C32  H20  single    0.970  0.020  1.090
 QJY  C33  H21  single    0.970  0.020  1.090
 QJY  C35  H22  single    0.970  0.020  1.090
 QJY  C35  H23  single    0.970  0.020  1.090
 QJY  C36  H24  single    0.970  0.020  1.090
 QJY  C36  H25  single    0.970  0.020  1.090
 QJY  C37  H26  single    0.970  0.020  1.090
 QJY  C38  H27  single    0.970  0.020  1.090
 QJY  C38  H28  single    0.970  0.020  1.090
 QJY  C41  H29  single    0.930  0.020  1.080
 QJY  C43  H30  single    0.970  0.020  1.090
 QJY  C44  H31  single    0.970  0.020  1.090
 QJY  C44  H32  single    0.970  0.020  1.090
 QJY  C44  H33  single    0.970  0.020  1.090
 QJY  C45  H34  single    0.970  0.020  1.090
 QJY  C45  H35  single    0.970  0.020  1.090
 QJY  C45  H36  single    0.970  0.020  1.090
 QJY  C6   H37  single    0.970  0.020  1.090
 QJY  C6   H38  single    0.970  0.020  1.090
 QJY  C9   H39  single    0.930  0.020  1.080
 QJY  N28  H40  single    0.860  0.020  1.020
 QJY  N8   H41  single    0.860  0.020  1.020
 QJY  O26  H42  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
 QJY  H2   C1   H1   106.91  3.000
 QJY  H2   C1   C6   109.74  3.000
 QJY  H1   C1   C6   110.17  3.000
 QJY  H2   C1   C32  108.67  3.000
 QJY  H1   C1   C32  110.48  3.000
 QJY  C6   C1   C32  110.78  3.000
 QJY  H3   C10  C9   119.24  3.000
 QJY  H3   C10  C11  120.48  3.000
 QJY  C9   C10  C11  120.29  3.000
 QJY  S16  C11  C13  119.44  3.000
 QJY  C13  C11  C10  121.68  3.000
 QJY  S16  C11  C10  118.87  3.000
 QJY  H4   C12  C39  120.19  3.000
 QJY  H4   C12  C14  120.79  3.000
 QJY  C39  C12  C14  119.02  3.000
 QJY  H5   C13  C42  121.30  3.000
 QJY  H5   C13  C11  121.43  3.000
 QJY  C42  C13  C11  117.27  3.000
 QJY  C38  C14  C15  119.98  3.000
 QJY  C38  C14  C12  120.58  3.000
 QJY  C15  C14  C12  119.42  3.000
 QJY  H6   C15  C40  120.07  3.000
 QJY  H6   C15  C14  120.67  3.000
 QJY  C40  C15  C14  119.26  3.000
 QJY  S5   C2   N8   120.13  3.000
 QJY  N8   C2   N3   124.22  3.000
 QJY  S5   C2   N3   115.64  3.000
 QJY  H8   C20  H7   106.47  3.000
 QJY  H8   C20  N19  109.25  3.000
 QJY  H7   C20  N19  108.53  3.000
 QJY  H8   C20  C21  107.82  3.000
 QJY  H7   C20  C21  109.74  3.000
 QJY  N19  C20  C21  114.72  3.000
 QJY  H9   C21  C23  107.40  3.000
 QJY  H9   C21  C22  109.11  3.000
 QJY  C23  C21  C22  110.88  3.000
 QJY  H9   C21  C20  108.66  3.000
 QJY  C23  C21  C20  108.57  3.000
 QJY  C22  C21  C20  112.09  3.000
 QJY  H12  C22  H11  107.65  3.000
 QJY  H12  C22  H10  107.55  3.000
 QJY  H11  C22  H10  107.59  3.000
 QJY  H12  C22  C21  110.61  3.000
 QJY  H11  C22  C21  110.60  3.000
 QJY  H10  C22  C21  112.64  3.000
 QJY  H15  C23  H14  107.63  3.000
 QJY  H15  C23  H13  107.85  3.000
 QJY  H14  C23  H13  107.71  3.000
 QJY  H15  C23  C21  111.03  3.000
 QJY  H14  C23  C21  110.79  3.000
 QJY  H13  C23  C21  111.67  3.000
 QJY  H18  C25  O26  110.54  3.000
 QJY  H18  C25  C27  106.05  3.000
 QJY  O26  C25  C27  108.13  3.000
 QJY  H18  C25  C24  107.67  3.000
 QJY  O26  C25  C24  110.14  3.000
 QJY  C27  C25  C24  114.23  3.000
 QJY  H19  C27  N28  106.29  3.000
 QJY  H19  C27  C38  108.76  3.000
 QJY  N28  C27  C38  110.19  3.000
 QJY  H19  C27  C25  107.37  3.000
 QJY  C38  C27  C25  113.76  3.000
 QJY  N28  C27  C25  110.14  3.000
 QJY  O31  C29  O30  124.26  3.000
 QJY  O30  C29  N28  125.07  3.000
 QJY  O31  C29  N28  110.67  3.000
 QJY  H20  C32  O31  109.10  3.000
 QJY  H20  C32  C37  108.62  3.000
 QJY  O31  C32  C37  110.12  3.000
 QJY  H20  C32  C1   110.24  3.000
 QJY  O31  C32  C1   108.12  3.000
 QJY  C37  C32  C1   110.63  3.000
 QJY  H21  C33  O4   104.92  3.000
 QJY  H21  C33  O34  110.28  3.000
 QJY  O4   C33  O34  110.41  3.000
 QJY  H21  C33  C37  109.55  3.000
 QJY  O34  C33  C37  104.82  3.000
 QJY  O4   C33  C37  116.87  3.000
 QJY  H23  C35  H22  107.73  3.000
 QJY  H23  C35  O34  108.66  3.000
 QJY  H22  C35  O34  110.22  3.000
 QJY  H23  C35  C36  112.31  3.000
 QJY  H22  C35  C36  111.01  3.000
 QJY  O34  C35  C36  106.90  3.000
 QJY  H25  C36  H24  106.89  3.000
 QJY  H25  C36  C37  109.60  3.000
 QJY  H24  C36  C37  113.78  3.000
 QJY  H25  C36  C35  110.39  3.000
 QJY  H24  C36  C35  112.76  3.000
 QJY  C37  C36  C35  103.42  3.000
 QJY  H26  C37  C36  111.70  3.000
 QJY  H26  C37  C33  109.63  3.000
 QJY  C36  C37  C33  100.69  3.000
 QJY  H26  C37  C32  106.79  3.000
 QJY  C36  C37  C32  114.71  3.000
 QJY  C33  C37  C32  113.30  3.000
 QJY  H28  C38  H27  107.08  3.000
 QJY  H28  C38  C27  109.31  3.000
 QJY  H27  C38  C27  109.87  3.000
 QJY  H28  C38  C14  109.87  3.000
 QJY  H27  C38  C14  109.18  3.000
 QJY  C27  C38  C14  111.43  3.000
 QJY  F46  C39  C41  118.03  3.000
 QJY  F46  C39  C12  118.97  3.000
 QJY  C41  C39  C12  123.00  3.000
 QJY  F47  C40  C41  118.36  3.000
 QJY  C41  C40  C15  122.80  3.000
 QJY  F47  C40  C15  118.83  3.000
 QJY  H29  C41  C40  121.78  3.000
 QJY  H29  C41  C39  121.72  3.000
 QJY  C40  C41  C39  116.50  3.000
 QJY  S5   C42  C7   109.30  3.000
 QJY  S5   C42  C13  128.18  3.000
 QJY  C7   C42  C13  122.53  3.000
 QJY  H33  C44  H32  108.48  3.000
 QJY  H33  C44  H31  107.77  3.000
 QJY  H32  C44  H31  108.26  3.000
 QJY  H33  C44  C43  110.90  3.000
 QJY  H32  C44  C43  111.44  3.000
 QJY  H31  C44  C43  109.88  3.000
 QJY  H36  C45  H35  108.28  3.000
 QJY  H36  C45  H34  107.87  3.000
 QJY  H35  C45  H34  108.15  3.000
 QJY  H36  C45  C43  111.59  3.000
 QJY  H35  C45  C43  110.59  3.000
 QJY  H34  C45  C43  110.25  3.000
 QJY  H38  C6   H37  107.15  3.000
 QJY  H38  C6   O4   105.83  3.000
 QJY  H37  C6   O4   111.11  3.000
 QJY  H38  C6   C1   110.60  3.000
 QJY  H37  C6   C1   110.81  3.000
 QJY  O4   C6   C1   111.15  3.000
 QJY  N3   C7   C9   125.48  3.000
 QJY  N3   C7   C42  115.82  3.000
 QJY  C9   C7   C42  118.70  3.000
 QJY  H39  C9   C7   119.89  3.000
 QJY  H39  C9   C10  120.56  3.000
 QJY  C7   C9   C10  119.54  3.000
 QJY  H40  N28  C29  118.81  3.000
 QJY  H40  N28  C27  118.43  3.000
 QJY  C29  N28  C27  122.54  3.000
 QJY  C7   N3   C2   110.92  3.000
 QJY  H41  N8   C43  117.78  3.000
 QJY  H41  N8   C2   115.48  3.000
 QJY  C43  N8   C2   125.48  3.000
 QJY  C32  O31  C29  118.99  3.000
 QJY  C35  O34  C33  109.25  3.000
 QJY  C6   O4   C33  116.35  3.000
 QJY  O18  S16  O17  118.77  3.000
 QJY  O17  S16  N19  107.10  3.000
 QJY  O18  S16  N19  108.61  3.000
 QJY  O17  S16  C11  108.15  3.000
 QJY  O18  S16  C11  107.11  3.000
 QJY  N19  S16  C11  106.49  3.000
 QJY  C42  S5   C2    88.32  3.000
 QJY  H42  O26  C25  108.83  3.000
 QJY  H17  C24  H16  106.23  3.000
 QJY  H17  C24  N19  107.15  3.000
 QJY  H16  C24  N19  111.28  3.000
 QJY  H17  C24  C25  108.33  3.000
 QJY  H16  C24  C25  110.64  3.000
 QJY  N19  C24  C25  112.88  3.000
 QJY  S16  N19  C24  121.18  3.000
 QJY  S16  N19  C20  116.78  3.000
 QJY  C24  N19  C20  117.94  3.000
 QJY  H30  C43  N8   107.40  3.000
 QJY  H30  C43  C45  109.08  3.000
 QJY  N8   C43  C45  111.59  3.000
 QJY  H30  C43  C44  107.76  3.000
 QJY  C45  C43  C44  111.82  3.000
 QJY  N8   C43  C44  109.02  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
 QJY  CONST_01  C42  C13  C11  C10     0.00   0.0  0
 QJY  CONST_02  C42  C7   C9   C10     0.00   0.0  0
 QJY  CONST_03  N3   C7   C9   C10   180.00   0.0  0
 QJY  CONST_04  C7   C42  C13  C11     0.00   0.0  0
 QJY  CONST_05  S5   C42  C13  C11   180.00   0.0  0
 QJY  CONST_06  C7   C9   C10  C11     0.00   0.0  0
 QJY  CONST_07  C40  C41  C39  C12     0.00   0.0  0
 QJY  CONST_08  C40  C15  C14  C12     0.00   0.0  0
 QJY  CONST_09  C9   C10  C11  C13     0.00   0.0  0
 QJY  CONST_10  C9   C7   C42  C13     0.00   0.0  0
 QJY  CONST_11  N3   C7   C42  C13   180.00   0.0  0
 QJY  CONST_12  C2   S5   C42  C13   180.00   0.0  0
 QJY  CONST_13  C41  C40  C15  C14     0.00   0.0  0
 QJY  CONST_14  C41  C39  C12  C14     0.00   0.0  0
 QJY  CONST_15  C39  C41  C40  C15     0.00   0.0  0
 QJY  CONST_16  C39  C12  C14  C15     0.00   0.0  0
 QJY  CONST_17  C7   C42  S5   C2      0.00   0.0  0
 QJY  CONST_18  C42  C7   N3   C2      0.00   0.0  0
 QJY  CONST_19  C9   C7   N3   C2    180.00   0.0  0
 QJY  CONST_20  N3   C2   S5   C42     0.00   0.0  0
 QJY  CONST_21  S5   C2   N3   C7      0.00   0.0  0
 QJY  CONST_22  S5   C42  C7   C9    180.00   0.0  0
 QJY  CONST_23  S5   C42  C7   N3      0.00   0.0  0
 QJY  CONST_24  F47  C40  C15  C14   180.00   0.0  0
 QJY  CONST_25  F46  C39  C12  C14   180.00   0.0  0
 QJY  CONST_26  C40  C15  C14  C38   180.00   0.0  0
 QJY  CONST_27  C39  C12  C14  C38   180.00   0.0  0
 QJY  CONST_28  F47  C40  C41  C39   180.00   0.0  0
 QJY  CONST_29  F46  C39  C41  C40   180.00   0.0  0
 QJY  CONST_30  S16  C11  C13  C42   180.00   0.0  0
 QJY  CONST_31  N8   C2   S5   C42   180.00   0.0  0
 QJY  CONST_32  N8   C2   N3   C7    180.00   0.0  0
 QJY  CONST_33  S16  C11  C10  C9    180.00   0.0  0
 QJY  CONST_34  H5   C13  C11  C10   180.00   0.0  0
 QJY  CONST_35  H39  C9   C10  C11   180.00   0.0  0
 QJY  CONST_36  H29  C41  C39  C12   180.00   0.0  0
 QJY  CONST_37  H6   C15  C14  C12   180.00   0.0  0
 QJY  CONST_38  H3   C10  C11  C13   180.00   0.0  0
 QJY  CONST_39  H4   C12  C14  C15   180.00   0.0  0
 QJY  CONST_40  S5   C2   N8   C43     0.00   0.0  0
 QJY  CONST_41  N3   C2   N8   C43   180.00   0.0  0
 QJY  CONST_42  H41  N8   C2   N3      0.00   0.0  0
 QJY  Var_01    O4   C6   C1   C32    58.46  30.0  1
 QJY  Var_02    C36  C35  O34  C33   -11.92  30.0  1
 QJY  Var_03    O34  C35  C36  C37   -13.18  30.0  1
 QJY  Var_04    N19  S16  C11  C10   -67.23  30.0  1
 QJY  Var_05    C27  C38  C14  C12   -73.19  30.0  2
 QJY  Var_06    C24  N19  S16  C11   106.33  30.0  1
 QJY  Var_07    C45  C43  N8   C2    -81.61  30.0  3
 QJY  Var_08    O30  C29  O31  C32     0.80  30.0  3
 QJY  Var_09    C25  C24  N19  C20   -97.50  30.0  1
 QJY  Var_10    N19  C20  C21  C22    61.96  30.0  3
 QJY  Var_11    O31  C29  N28  C27  -177.64  30.0  1
 QJY  Var_12    H10  C22  C21  C20   -60.14  30.0  3
 QJY  Var_13    H13  C23  C21  C20    57.58  30.0  3
 QJY  Var_14    H34  C45  C43  C44   -59.81  30.0  3
 QJY  Var_15    H31  C44  C43  C45    57.53  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
 QJY  chir_01  C25  C27  O26  C24  positiv
 QJY  chir_02  C27  N28  C38  C25  negativ
 QJY  chir_03  C32  O31  C1   C37  negativ
 QJY  chir_04  C33  O4   O34  C37  negativ
 QJY  chir_05  C37  C32  C36  C33  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
 QJY  plan-1  C12  0.020
 QJY  plan-1  C14  0.020
 QJY  plan-1  C15  0.020
 QJY  plan-1  C38  0.020
 QJY  plan-1  C39  0.020
 QJY  plan-1  C40  0.020
 QJY  plan-1  C41  0.020
 QJY  plan-1  F46  0.020
 QJY  plan-1  F47  0.020
 QJY  plan-1  H4   0.020
 QJY  plan-1  H6   0.020
 QJY  plan-1  H29  0.020
 QJY  plan-2  C10  0.020
 QJY  plan-2  C11  0.020
 QJY  plan-2  C13  0.020
 QJY  plan-2  C2   0.020
 QJY  plan-2  C42  0.020
 QJY  plan-2  C7   0.020
 QJY  plan-2  C9   0.020
 QJY  plan-2  N3   0.020
 QJY  plan-2  N8   0.020
 QJY  plan-2  S16  0.020
 QJY  plan-2  S5   0.020
 QJY  plan-2  H5   0.020
 QJY  plan-2  H39  0.020
 QJY  plan-2  H3   0.020
 QJY  plan-3  C2   0.020
 QJY  plan-3  N8   0.020
 QJY  plan-3  H41  0.020
 QJY  plan-3  C43  0.020
 QJY  plan-4  C29  0.020
 QJY  plan-4  N28  0.020
 QJY  plan-4  O30  0.020
 QJY  plan-4  O31  0.020

