# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 04:34:07 2020
#   Inital geometry file: a 222 line input string
#   Ligand name: 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6
#
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
 BQS  BQS  2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one  ligand  101  47  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BQS
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
 BQS  C2   C  C     0  -0.287    8.3327  -1.7280  -1.7090
 BQS  C3   C  C     0  -0.435    8.7436  -3.1642  -1.4211
 BQS  C5   C  C     0  -0.436   10.5128  -2.2662   0.0914
 BQS  C17  C  CH2   0  -0.586    6.6058   0.5065  -0.3832
 BQS  C22  C  CR16  0  -0.264    2.6518   3.4117   1.2311
 BQS  C23  C  CR16  0  -0.356    1.9800   2.2276   1.4827
 BQS  C24  C  CR6   0   0.100    2.5216   1.0149   1.0671
 BQS  C25  C  CR16  0  -0.290    3.7515   1.0239   0.4074
 BQS  C21  C  CR6   0  -0.231    3.8767   3.4188   0.5801
 BQS  C26  C  CR6   0  -0.087    4.4445   2.2016   0.1655
 BQS  C4   C  C     0  -0.440   10.2183  -3.2374  -1.0452
 BQS  C42  C  CR5   0   0.256    1.8362  -0.2565   1.2997
 BQS  C46  C  CR56  0   0.445    0.4093  -1.8799   1.7242
 BQS  C47  C  CR56  0  -0.223    0.4912  -0.5093   1.6471
 BQS  C51  C  C     0  -0.373   -0.7025   0.3678   1.8672
 BQS  C53  C  C     0  -0.344   -1.8095  -1.6528   2.6669
 BQS  C54  C  C     0  -0.512   -0.8139  -2.6486   2.0711
 BQS  C6   C  C     0  -0.281   10.0370  -0.8648  -0.2595
 BQS  C62  C  CH2   0  -0.436    1.8481  -4.2501  -0.1387
 BQS  C64  C  CH3   0  -0.669    2.2587  -5.7086  -0.2729
 BQS  C72  C  CH2   0  -0.613   -4.0279  -1.2133   0.8966
 BQS  C75  C  CH1   0  -0.224   -5.1496  -0.8495  -0.0678
 BQS  C76  C  CH2   0  -0.425   -6.0145  -2.0728  -0.3570
 BQS  C77  C  CH2   0  -0.275   -7.1817  -1.7193  -1.2636
 BQS  C79  C  CH2   0  -0.282   -7.2267   0.5282  -0.4517
 BQS  C80  C  CH2   0  -0.422   -6.0452   0.2626   0.4691
 BQS  C87  C  CH2   0  -0.232   -9.1810  -0.4227  -1.4968
 BQS  C90  C  CH1   0  -0.271  -10.2550   0.4240  -0.8187
 BQS  C91  C  CH2   0  -0.406  -10.6725  -0.1546   0.5313
 BQS  C92  C  CH2   0  -0.431  -11.7992   0.6496   1.1731
 BQS  C93  C  CH2   0  -0.428  -13.0002   0.7733   0.2413
 BQS  C94  C  CH2   0  -0.430  -12.5892   1.3627  -1.1040
 BQS  C95  C  CH2   0  -0.410  -11.4656   0.5540  -1.7439
 BQS  F45  F  F     0  -0.313    5.7195   4.7982   1.0805
 BQS  F46  F  F     0  -0.317    4.9448   4.8815  -0.9249
 BQS  F47  F  F     0  -0.299    3.8467   5.7725   0.6912
 BQS  N1   N  NR6   0  -0.420    8.6174  -0.8644  -0.5742
 BQS  N44  N  N     0  -0.313    2.5004  -1.3990   1.1709
 BQS  N45  N  NR5   0  -0.342    1.6330  -2.3632   1.4366
 BQS  N54  N  NR6   0  -0.479   -1.9026  -0.4551   1.8502
 BQS  N80  N  NT    0  -0.416   -8.0051  -0.6731  -0.6866
 BQS  O72  O  O     0  -0.493   -2.8597   0.7645   0.2144
 BQS  S19  S  S2    0   0.048    5.9959   2.1913  -0.6744
 BQS  H1   H  H     0   0.189    8.8564  -1.3731  -2.6149
 BQS  H2   H  H     0   0.235    7.2650  -1.6917  -1.9344
 BQS  H3   H  H     0   0.216    8.1329  -3.5526  -0.6006
 BQS  H4   H  H     0   0.230    8.5331  -3.7826  -2.2964
 BQS  H5   H  H     0   0.215   10.0011  -2.5969   1.0002
 BQS  H6   H  H     0   0.230   11.5813  -2.2403   0.3155
 BQS  H7   H  HCH2  0   0.213    8.2399   0.8502  -1.7725
 BQS  H8   H  HCH2  0   0.248    8.6199   1.1531  -0.0819
 BQS  H9   H  HCH2  0   0.277    6.0343  -0.2029  -0.9819
 BQS  H10  H  HCH2  0   0.282    6.4845   0.2545   0.6706
 BQS  H11  H  HCR6  0   0.275    2.2056   4.3373   1.5663
 BQS  H12  H  HCR6  0   0.269    1.0449   2.2685   2.0227
 BQS  H13  H  HCR6  0   0.272    4.1544   0.0798   0.0715
 BQS  H14  H  H     0   0.231   10.4954  -4.2560  -0.7649
 BQS  H15  H  H     0   0.210   10.8288  -2.9726  -1.9152
 BQS  H16  H  H     0   0.262   -0.6406   0.8922   2.8278
 BQS  H17  H  H     0   0.275   -0.7874   1.1273   1.0929
 BQS  H18  H  H     0   0.285   -2.7830  -2.1149   2.7936
 BQS  H19  H  H     0   0.272   -1.4713  -1.3558   3.6627
 BQS  H20  H  H     0   0.267   -1.2380  -3.1346   1.1867
 BQS  H21  H  H     0   0.273   -0.6076  -3.4366   2.7991
 BQS  H22  H  H     0   0.235   10.2056  -0.1930   0.5852
 BQS  H23  H  H     0   0.186   10.6391  -0.4760  -1.0999
 BQS  H24  H  HCH2  0   0.256    1.4101  -4.3418   1.9772
 BQS  H25  H  HCH2  0   0.268    3.0543  -3.8429   1.6130
 BQS  H26  H  HCH2  0   0.231    0.8057  -4.1262  -0.4446
 BQS  H27  H  HCH2  0   0.235    2.4482  -3.6285  -0.8071
 BQS  H28  H  HCH3  0   0.238    2.1368  -6.0539  -1.2992
 BQS  H29  H  HCH3  0   0.225    3.3043  -5.8531   0.0028
 BQS  H30  H  HCH3  0   0.225    1.6542  -6.3533   0.3668
 BQS  H31  H  HCH2  0   0.276   -3.6063  -2.1873   0.6211
 BQS  H32  H  HCH2  0   0.267   -4.4509  -1.3539   1.8963
 BQS  H33  H  HCH1  0   0.219   -4.7149  -0.5165  -1.0172
 BQS  H34  H  HCH2  0   0.229   -5.4168  -2.8558  -0.8318
 BQS  H35  H  HCH2  0   0.212   -6.3976  -2.4884   0.5816
 BQS  H36  H  HCH2  0   0.178   -6.7910  -1.4260  -2.2561
 BQS  H37  H  HCH2  0   0.230   -7.8024  -2.6046  -1.4233
 BQS  H38  H  HCH2  0   0.236   -7.8649   1.2848   0.0079
 BQS  H39  H  HCH2  0   0.181   -6.8616   0.9597  -1.4029
 BQS  H40  H  HCH2  0   0.209   -6.4237  -0.0257   1.4563
 BQS  H41  H  HCH2  0   0.234   -5.4800   1.1866   0.5991
 BQS  H42  H  HCH2  0   0.214   -9.6273  -1.3930  -1.7420
 BQS  H43  H  HCH2  0   0.189   -8.9147   0.0441  -2.4635
 BQS  H44  H  HCH1  0   0.213   -9.8680   1.4381  -0.6495
 BQS  H45  H  HCH2  0   0.198  -11.0040  -1.1906   0.3847
 BQS  H46  H  HCH2  0   0.228   -9.8105  -0.1995   1.2002
 BQS  H47  H  HCH2  0   0.222  -12.0968   0.1868   2.1176
 BQS  H48  H  HCH2  0   0.206  -11.4323   1.6512   1.4233
 BQS  H49  H  HCH2  0   0.205  -13.4380  -0.2189   0.0827
 BQS  H50  H  HCH2  0   0.224  -13.7788   1.3865   0.7023
 BQS  H51  H  HCH2  0   0.224  -13.4484   1.4091  -1.7778
 BQS  H52  H  HCH2  0   0.207  -12.2524   2.3952  -0.9591
 BQS  H53  H  HCH2  0   0.223  -11.1642   1.0131  -2.6903
 BQS  H54  H  HCH2  0   0.203  -11.8363  -0.4483  -1.9909
 BQS  C15  C  CH2   0  -0.260    8.0867   0.4720  -0.7487
 BQS  C33  C  CT    0   1.063    4.5923   4.7151   0.3595
 BQS  C60  C  CH2   0  -0.294    2.0172  -3.7508   1.2901
 BQS  C68  C  C     0   0.583   -2.8903  -0.2108   0.9517

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
 BQS  C64  C62  single    1.521  0.020  1.521
 BQS  C62  C60  single    1.523  0.020  1.523
 BQS  C54  C53  single    1.529  0.020  1.529
 BQS  C54  C46  single    1.486  0.020  1.486
 BQS  C60  N45  single    1.447  0.020  1.447
 BQS  C53  N54  single    1.453  0.020  1.453
 BQS  C46  N45  aromatic  1.347  0.020  1.347
 BQS  C46  C47  aromatic  1.375  0.020  1.375
 BQS  N45  N44  aromatic  1.324  0.020  1.324
 BQS  N54  C51  single    1.455  0.020  1.455
 BQS  N54  C68  single    1.357  0.020  1.357
 BQS  C80  C79  single    1.521  0.020  1.521
 BQS  C80  C75  single    1.526  0.020  1.526
 BQS  C47  C51  single    1.498  0.020  1.498
 BQS  C47  C42  aromatic  1.412  0.020  1.412
 BQS  N44  C42  aromatic  1.328  0.020  1.328
 BQS  C79  N80  single    1.451  0.020  1.451
 BQS  C72  C75  single    1.523  0.020  1.523
 BQS  C72  C68  single    1.517  0.020  1.517
 BQS  C42  C24  single    1.463  0.020  1.463
 BQS  C75  C76  single    1.526  0.020  1.526
 BQS  C68  O72  double    1.223  0.020  1.223
 BQS  C24  C23  aromatic  1.392  0.020  1.392
 BQS  C24  C25  aromatic  1.396  0.020  1.396
 BQS  N80  C87  single    1.450  0.020  1.450
 BQS  N80  C77  single    1.451  0.020  1.451
 BQS  C23  C22  aromatic  1.384  0.020  1.384
 BQS  C87  C90  single    1.526  0.020  1.526
 BQS  C76  C77  single    1.520  0.020  1.520
 BQS  C25  C26  aromatic  1.388  0.020  1.388
 BQS  C22  C21  aromatic  1.387  0.020  1.387
 BQS  C90  C95  single    1.529  0.020  1.529
 BQS  C90  C91  single    1.527  0.020  1.527
 BQS  C26  C21  aromatic  1.406  0.020  1.406
 BQS  C26  S19  single    1.764  0.020  1.764
 BQS  C21  C33  single    1.497  0.020  1.497
 BQS  C95  C94  single    1.525  0.020  1.525
 BQS  C91  C92  single    1.526  0.020  1.526
 BQS  S19  C17  single    1.815  0.020  1.815
 BQS  C17  C15  single    1.526  0.020  1.526
 BQS  F45  C33  single    1.341  0.020  1.341
 BQS  C33  F47  single    1.336  0.020  1.336
 BQS  C33  F46  single    1.342  0.020  1.342
 BQS  C94  C93  single    1.525  0.020  1.525
 BQS  C15  N1   single    1.448  0.020  1.448
 BQS  N1   C6   single    1.454  0.020  1.454
 BQS  N1   C2   single    1.454  0.020  1.454
 BQS  C92  C93  single    1.525  0.020  1.525
 BQS  C6   C5   single    1.521  0.020  1.521
 BQS  C5   C4   single    1.524  0.020  1.524
 BQS  C2   C3   single    1.521  0.020  1.521
 BQS  C3   C4   single    1.524  0.020  1.524
 BQS  C2   H1   single    0.970  0.020  1.090
 BQS  C2   H2   single    0.970  0.020  1.090
 BQS  C3   H3   single    0.970  0.020  1.090
 BQS  C3   H4   single    0.970  0.020  1.090
 BQS  C5   H5   single    0.970  0.020  1.090
 BQS  C5   H6   single    0.970  0.020  1.090
 BQS  C15  H7   single    0.970  0.020  1.090
 BQS  C15  H8   single    0.970  0.020  1.090
 BQS  C17  H9   single    0.970  0.020  1.090
 BQS  C17  H10  single    0.970  0.020  1.090
 BQS  C22  H11  single    0.930  0.020  1.080
 BQS  C23  H12  single    0.930  0.020  1.080
 BQS  C25  H13  single    0.930  0.020  1.080
 BQS  C4   H14  single    0.970  0.020  1.090
 BQS  C4   H15  single    0.970  0.020  1.090
 BQS  C51  H16  single    0.970  0.020  1.090
 BQS  C51  H17  single    0.970  0.020  1.090
 BQS  C53  H18  single    0.970  0.020  1.090
 BQS  C53  H19  single    0.970  0.020  1.090
 BQS  C54  H20  single    0.970  0.020  1.090
 BQS  C54  H21  single    0.970  0.020  1.090
 BQS  C6   H22  single    0.970  0.020  1.090
 BQS  C6   H23  single    0.970  0.020  1.090
 BQS  C60  H24  single    0.970  0.020  1.090
 BQS  C60  H25  single    0.970  0.020  1.090
 BQS  C62  H26  single    0.970  0.020  1.090
 BQS  C62  H27  single    0.970  0.020  1.090
 BQS  C64  H28  single    0.970  0.020  1.090
 BQS  C64  H29  single    0.970  0.020  1.090
 BQS  C64  H30  single    0.970  0.020  1.090
 BQS  C72  H31  single    0.970  0.020  1.090
 BQS  C72  H32  single    0.970  0.020  1.090
 BQS  C75  H33  single    0.970  0.020  1.090
 BQS  C76  H34  single    0.970  0.020  1.090
 BQS  C76  H35  single    0.970  0.020  1.090
 BQS  C77  H36  single    0.970  0.020  1.090
 BQS  C77  H37  single    0.970  0.020  1.090
 BQS  C79  H38  single    0.970  0.020  1.090
 BQS  C79  H39  single    0.970  0.020  1.090
 BQS  C80  H40  single    0.970  0.020  1.090
 BQS  C80  H41  single    0.970  0.020  1.090
 BQS  C87  H42  single    0.970  0.020  1.090
 BQS  C87  H43  single    0.970  0.020  1.090
 BQS  C90  H44  single    0.970  0.020  1.090
 BQS  C91  H45  single    0.970  0.020  1.090
 BQS  C91  H46  single    0.970  0.020  1.090
 BQS  C92  H47  single    0.970  0.020  1.090
 BQS  C92  H48  single    0.970  0.020  1.090
 BQS  C93  H49  single    0.970  0.020  1.090
 BQS  C93  H50  single    0.970  0.020  1.090
 BQS  C94  H51  single    0.970  0.020  1.090
 BQS  C94  H52  single    0.970  0.020  1.090
 BQS  C95  H53  single    0.970  0.020  1.090
 BQS  C95  H54  single    0.970  0.020  1.090

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
 BQS  H2   C2   H1   106.47  3.000
 BQS  H2   C2   N1   109.44  3.000
 BQS  H1   C2   N1   110.87  3.000
 BQS  H2   C2   C3   109.55  3.000
 BQS  H1   C2   C3   109.29  3.000
 BQS  N1   C2   C3   111.11  3.000
 BQS  H4   C3   H3   107.00  3.000
 BQS  H4   C3   C4   110.92  3.000
 BQS  H3   C3   C4   109.76  3.000
 BQS  H4   C3   C2   109.32  3.000
 BQS  H3   C3   C2   109.04  3.000
 BQS  C4   C3   C2   110.70  3.000
 BQS  H6   C5   H5   107.11  3.000
 BQS  H6   C5   C6   109.36  3.000
 BQS  H5   C5   C6   108.89  3.000
 BQS  H6   C5   C4   110.94  3.000
 BQS  H5   C5   C4   109.67  3.000
 BQS  C6   C5   C4   110.78  3.000
 BQS  H10  C17  H9   108.79  3.000
 BQS  H10  C17  S19  109.40  3.000
 BQS  H9   C17  S19  109.86  3.000
 BQS  H10  C17  C15  109.53  3.000
 BQS  H9   C17  C15  111.26  3.000
 BQS  S19  C17  C15  107.97  3.000
 BQS  H11  C22  C21  120.38  3.000
 BQS  H11  C22  C23  118.41  3.000
 BQS  C21  C22  C23  121.21  3.000
 BQS  H12  C23  C24  121.27  3.000
 BQS  H12  C23  C22  118.58  3.000
 BQS  C24  C23  C22  120.14  3.000
 BQS  C42  C24  C25  119.58  3.000
 BQS  C25  C24  C23  118.59  3.000
 BQS  C42  C24  C23  121.83  3.000
 BQS  H13  C25  C26  120.09  3.000
 BQS  H13  C25  C24  118.04  3.000
 BQS  C26  C25  C24  121.87  3.000
 BQS  C33  C21  C26  120.88  3.000
 BQS  C33  C21  C22  119.71  3.000
 BQS  C26  C21  C22  119.39  3.000
 BQS  S19  C26  C21  120.05  3.000
 BQS  S19  C26  C25  121.14  3.000
 BQS  C21  C26  C25  118.80  3.000
 BQS  H15  C4   H14  106.73  3.000
 BQS  H15  C4   C5   109.31  3.000
 BQS  H14  C4   C5   110.73  3.000
 BQS  H15  C4   C3   109.38  3.000
 BQS  H14  C4   C3   110.72  3.000
 BQS  C5   C4   C3   109.91  3.000
 BQS  N44  C42  C47  110.26  3.000
 BQS  N44  C42  C24  119.87  3.000
 BQS  C47  C42  C24  129.87  3.000
 BQS  N45  C46  C54  127.76  3.000
 BQS  N45  C46  C47  106.95  3.000
 BQS  C54  C46  C47  125.29  3.000
 BQS  C51  C47  C46  121.87  3.000
 BQS  C51  C47  C42  133.67  3.000
 BQS  C46  C47  C42  104.42  3.000
 BQS  H17  C51  H16  107.11  3.000
 BQS  H17  C51  N54  108.79  3.000
 BQS  H16  C51  N54  109.11  3.000
 BQS  H17  C51  C47  111.50  3.000
 BQS  H16  C51  C47  111.35  3.000
 BQS  N54  C51  C47  108.93  3.000
 BQS  H19  C53  H18  106.68  3.000
 BQS  H19  C53  N54  107.94  3.000
 BQS  H18  C53  N54  111.06  3.000
 BQS  H19  C53  C54  109.30  3.000
 BQS  H18  C53  C54  110.63  3.000
 BQS  N54  C53  C54  111.08  3.000
 BQS  H21  C54  H20  106.94  3.000
 BQS  H21  C54  C53  109.46  3.000
 BQS  H20  C54  C53  110.59  3.000
 BQS  H21  C54  C46  111.91  3.000
 BQS  H20  C54  C46  111.10  3.000
 BQS  C53  C54  C46  106.87  3.000
 BQS  H23  C6   H22  106.73  3.000
 BQS  H23  C6   N1   111.55  3.000
 BQS  H22  C6   N1   108.54  3.000
 BQS  H23  C6   C5   109.23  3.000
 BQS  H22  C6   C5   109.88  3.000
 BQS  N1   C6   C5   110.83  3.000
 BQS  H27  C62  H26  106.75  3.000
 BQS  H27  C62  C64  110.08  3.000
 BQS  H26  C62  C64  109.96  3.000
 BQS  H27  C62  C60  109.06  3.000
 BQS  H26  C62  C60  109.34  3.000
 BQS  C64  C62  C60  111.54  3.000
 BQS  H30  C64  H29  107.74  3.000
 BQS  H30  C64  H28  107.64  3.000
 BQS  H29  C64  H28  107.65  3.000
 BQS  H30  C64  C62  111.43  3.000
 BQS  H29  C64  C62  111.31  3.000
 BQS  H28  C64  C62  110.90  3.000
 BQS  H32  C72  H31  105.31  3.000
 BQS  H32  C72  C75  108.92  3.000
 BQS  H31  C72  C75  109.64  3.000
 BQS  H32  C72  C68  109.97  3.000
 BQS  H31  C72  C68  107.93  3.000
 BQS  C75  C72  C68  114.66  3.000
 BQS  H33  C75  C80  108.44  3.000
 BQS  H33  C75  C76  107.71  3.000
 BQS  C80  C75  C76  108.56  3.000
 BQS  H33  C75  C72  109.21  3.000
 BQS  C76  C75  C72  110.24  3.000
 BQS  C80  C75  C72  112.56  3.000
 BQS  H35  C76  H34  106.95  3.000
 BQS  H35  C76  C77  109.32  3.000
 BQS  H34  C76  C77  109.11  3.000
 BQS  H35  C76  C75  109.87  3.000
 BQS  H34  C76  C75  110.27  3.000
 BQS  C77  C76  C75  111.22  3.000
 BQS  H37  C77  H36  106.51  3.000
 BQS  H37  C77  N80  108.66  3.000
 BQS  H36  C77  N80  111.47  3.000
 BQS  H37  C77  C76  109.57  3.000
 BQS  H36  C77  C76  109.01  3.000
 BQS  N80  C77  C76  111.49  3.000
 BQS  H39  C79  H38  106.54  3.000
 BQS  H39  C79  N80  111.15  3.000
 BQS  H38  C79  N80  109.18  3.000
 BQS  H39  C79  C80  109.40  3.000
 BQS  H38  C79  C80  108.68  3.000
 BQS  N80  C79  C80  111.72  3.000
 BQS  H41  C80  H40  107.13  3.000
 BQS  H41  C80  C79  109.06  3.000
 BQS  H40  C80  C79  108.84  3.000
 BQS  H41  C80  C75  110.80  3.000
 BQS  H40  C80  C75  109.15  3.000
 BQS  C79  C80  C75  111.73  3.000
 BQS  H43  C87  H42  106.03  3.000
 BQS  H43  C87  N80  111.47  3.000
 BQS  H42  C87  N80  107.60  3.000
 BQS  H43  C87  C90  108.88  3.000
 BQS  H42  C87  C90  107.70  3.000
 BQS  N80  C87  C90  114.72  3.000
 BQS  H44  C90  C95  107.07  3.000
 BQS  H44  C90  C91  108.06  3.000
 BQS  C95  C90  C91  110.52  3.000
 BQS  H44  C90  C87  109.43  3.000
 BQS  C91  C90  C87  112.02  3.000
 BQS  C95  C90  C87  109.60  3.000
 BQS  H46  C91  H45  106.35  3.000
 BQS  H46  C91  C92  110.30  3.000
 BQS  H45  C91  C92  109.31  3.000
 BQS  H46  C91  C90  109.95  3.000
 BQS  H45  C91  C90  108.79  3.000
 BQS  C92  C91  C90  111.97  3.000
 BQS  H48  C92  H47  106.31  3.000
 BQS  H48  C92  C93  109.21  3.000
 BQS  H47  C92  C93  110.36  3.000
 BQS  H48  C92  C91  109.30  3.000
 BQS  H47  C92  C91  109.96  3.000
 BQS  C93  C92  C91  111.55  3.000
 BQS  H50  C93  H49  106.52  3.000
 BQS  H50  C93  C94  110.32  3.000
 BQS  H49  C93  C94  109.25  3.000
 BQS  H50  C93  C92  110.41  3.000
 BQS  H49  C93  C92  109.24  3.000
 BQS  C94  C93  C92  110.98  3.000
 BQS  H52  C94  H51  106.45  3.000
 BQS  H52  C94  C95  109.19  3.000
 BQS  H51  C94  C95  110.06  3.000
 BQS  H52  C94  C93  109.29  3.000
 BQS  H51  C94  C93  110.39  3.000
 BQS  C95  C94  C93  111.33  3.000
 BQS  H54  C95  H53  106.36  3.000
 BQS  H54  C95  C94  109.27  3.000
 BQS  H53  C95  C94  110.08  3.000
 BQS  H54  C95  C90  109.03  3.000
 BQS  H53  C95  C90  109.93  3.000
 BQS  C94  C95  C90  112.00  3.000
 BQS  C6   N1   C15  112.58  3.000
 BQS  C6   N1   C2   111.09  3.000
 BQS  C15  N1   C2   112.47  3.000
 BQS  N45  N44  C42  106.23  3.000
 BQS  N44  N45  C60  120.27  3.000
 BQS  N44  N45  C46  112.13  3.000
 BQS  C60  N45  C46  127.36  3.000
 BQS  C68  N54  C53  124.56  3.000
 BQS  C68  N54  C51  120.40  3.000
 BQS  C53  N54  C51  114.00  3.000
 BQS  C87  N80  C79  112.50  3.000
 BQS  C87  N80  C77  111.26  3.000
 BQS  C79  N80  C77  110.91  3.000
 BQS  C26  S19  C17  102.97  3.000
 BQS  H8   C15  H7   106.58  3.000
 BQS  H8   C15  N1   108.84  3.000
 BQS  H7   C15  N1   112.18  3.000
 BQS  H8   C15  C17  108.27  3.000
 BQS  H7   C15  C17  110.47  3.000
 BQS  N1   C15  C17  110.34  3.000
 BQS  F47  C33  F46  106.63  3.000
 BQS  F46  C33  F45  106.62  3.000
 BQS  F47  C33  F45  106.66  3.000
 BQS  F46  C33  C21  111.96  3.000
 BQS  F47  C33  C21  112.46  3.000
 BQS  F45  C33  C21  112.10  3.000
 BQS  H25  C60  H24  107.29  3.000
 BQS  H25  C60  N45  107.67  3.000
 BQS  H24  C60  N45  107.94  3.000
 BQS  H25  C60  C62  110.84  3.000
 BQS  H24  C60  C62  110.58  3.000
 BQS  N45  C60  C62  112.32  3.000
 BQS  O72  C68  N54  121.63  3.000
 BQS  O72  C68  C72  121.59  3.000
 BQS  N54  C68  C72  116.78  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
 BQS  CONST_01  C42  C24  C23  C22   180.00   0.0  0
 BQS  CONST_02  C25  C24  C23  C22     0.00   0.0  0
 BQS  CONST_03  C25  C26  C21  C22     0.00   0.0  0
 BQS  CONST_06  C26  C25  C24  C23     0.00   0.0  0
 BQS  CONST_07  C26  C21  C22  C23     0.00   0.0  0
 BQS  CONST_08  C46  C47  C42  C24   180.00   0.0  0
 BQS  CONST_09  N45  N44  C42  C24   180.00   0.0  0
 BQS  CONST_10  C21  C22  C23  C24     0.00   0.0  0
 BQS  CONST_11  C21  C26  C25  C24     0.00   0.0  0
 BQS  CONST_14  C42  C24  C25  C26   180.00   0.0  0
 BQS  CONST_15  N45  C46  C47  C42     0.00   0.0  0
 BQS  CONST_16  C46  N45  N44  C42     0.00   0.0  0
 BQS  CONST_17  N44  C42  C47  C46     0.00   0.0  0
 BQS  CONST_18  N44  N45  C46  C47     0.00   0.0  0
 BQS  CONST_19  N45  N44  C42  C47     0.00   0.0  0
 BQS  CONST_20  C51  C47  C42  C24     0.00   0.0  0
 BQS  CONST_21  S19  C26  C21  C22   180.00   0.0  0
 BQS  CONST_22  C33  C21  C22  C23   180.00   0.0  0
 BQS  CONST_23  S19  C26  C25  C24   180.00   0.0  0
 BQS  CONST_24  C33  C21  C26  C25   180.00   0.0  0
 BQS  CONST_25  C60  N45  N44  C42   180.00   0.0  0
 BQS  CONST_26  C60  N45  C46  C47   180.00   0.0  0
 BQS  CONST_27  C60  N45  C46  C54     0.00   0.0  0
 BQS  CONST_28  H13  C25  C24  C23   180.00   0.0  0
 BQS  CONST_29  H11  C22  C23  C24   180.00   0.0  0
 BQS  CONST_30  H12  C23  C24  C25   180.00   0.0  0
 BQS  CONST_31  C72  C68  N54  C51   180.00   0.0  0
 BQS  CONST_32  O72  C68  N54  C51     0.00   0.0  0
 BQS  CONST_33  C72  C68  N54  C53     0.00   0.0  0
 BQS  CONST_34  O72  C68  N54  C53   180.00   0.0  0
 BQS  Var_01    C5   C6   N1   C2    -60.16  30.0  1
 BQS  Var_02    C5   C4   C3   C2     53.05  30.0  1
 BQS  Var_03    C6   N1   C2   C3     60.05  30.0  1
 BQS  Var_04    C6   C5   C4   C3    -53.35  30.0  1
 BQS  Var_05    N1   C6   C5   C4     56.98  30.0  1
 BQS  Var_06    N1   C2   C3   C4    -56.57  30.0  1
 BQS  Var_07    N54  C51  C47  C42   164.71  30.0  1
 BQS  Var_08    N54  C53  C54  C46    46.96  30.0  1
 BQS  Var_09    C53  C54  C46  C47   -14.54  30.0  1
 BQS  Var_10    C53  N54  C51  C47    47.54  30.0  1
 BQS  Var_11    C54  C53  N54  C51   -68.64  30.0  1
 BQS  Var_12    N80  C79  C80  C75    55.99  30.0  1
 BQS  Var_13    N80  C77  C76  C75   -57.63  30.0  1
 BQS  Var_14    C79  N80  C77  C76    59.06  30.0  1
 BQS  Var_15    C80  C79  N80  C77   -58.14  30.0  1
 BQS  Var_16    C93  C94  C95  C90   -55.48  30.0  1
 BQS  Var_17    C93  C92  C91  C90    55.15  30.0  1
 BQS  Var_18    C94  C93  C92  C91   -55.02  30.0  1
 BQS  Var_19    C95  C94  C93  C92    55.14  30.0  1
 BQS  Var_20    C90  C87  N80  C77   166.80  30.0  3
 BQS  Var_21    C17  C15  N1   C2     81.87  30.0  2
 BQS  Var_22    C25  C26  S19  C17   -23.66  30.0  1
 BQS  Var_23    F45  C33  C21  C22   112.19  30.0  2
 BQS  Var_24    C62  C60  N45  C46    88.96  30.0  2
 BQS  Var_25    N54  C68  C72  C75   176.52  30.0  3
 BQS  Var_26    N45  C60  C62  C64   179.91  30.0  3
 BQS  Var_27    S19  C17  C15  N1   -178.23  30.0  1
 BQS  Var_28    H9   C17  S19  C26    72.73  30.0  3
 BQS  Var_29    H28  C64  C62  C60  -179.81  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
 BQS  chir_01  C75  C80  C72  C76  negativ
 BQS  chir_02  C90  C87  C95  C91  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
 BQS  plan-1  C22  0.020
 BQS  plan-1  C23  0.020
 BQS  plan-1  C24  0.020
 BQS  plan-1  C25  0.020
 BQS  plan-1  C21  0.020
 BQS  plan-1  C26  0.020
 BQS  plan-1  C42  0.020
 BQS  plan-1  S19  0.020
 BQS  plan-1  H11  0.020
 BQS  plan-1  H12  0.020
 BQS  plan-1  H13  0.020
 BQS  plan-1  C33  0.020
 BQS  plan-2  C24  0.020
 BQS  plan-2  C42  0.020
 BQS  plan-2  C46  0.020
 BQS  plan-2  C47  0.020
 BQS  plan-2  C51  0.020
 BQS  plan-2  C54  0.020
 BQS  plan-2  N44  0.020
 BQS  plan-2  N45  0.020
 BQS  plan-2  C60  0.020
 BQS  plan-3  C51  0.020
 BQS  plan-3  C53  0.020
 BQS  plan-3  C72  0.020
 BQS  plan-3  N54  0.020
 BQS  plan-3  O72  0.020
 BQS  plan-3  C68  0.020

