# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 04:48:33 2020
#   Inital geometry file: a 224 line input string
#   Ligand name: 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-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: OCCCn1nc(c2ccc(c(SCCN3CCC(F)CC3)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
 BQP  BQP  2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one  ligand  102  49  .  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_BQP
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
 BQP  N1   N  NT    0  -0.425   -8.5956  -0.4194  -0.1000
 BQP  C2   C  CH2   0  -0.295   -8.3605  -0.5974  -1.5248
 BQP  C4   C  CH1   0   0.175  -10.2763  -2.2154  -1.6403
 BQP  C5   C  CH2   0  -0.494  -10.5431  -1.9038  -0.1835
 BQP  C6   C  CH2   0  -0.288  -10.0122  -0.5325   0.2096
 BQP  C15  C  CH2   0  -0.255   -8.0270   0.8159   0.3993
 BQP  C17  C  CH2   0  -0.595   -6.5130   0.6963   0.5457
 BQP  C21  C  CR6   0  -0.232   -3.4680   3.4397   0.6376
 BQP  C22  C  CR16  0  -0.262   -2.1357   3.4054   0.2550
 BQP  C23  C  CR16  0  -0.363   -1.4998   2.2079  -0.0248
 BQP  C24  C  CR6   0   0.093   -2.1860   1.0029   0.0958
 BQP  C25  C  CR16  0  -0.289   -3.5237   1.0390   0.4967
 BQP  C26  C  CR6   0  -0.091   -4.1810   2.2342   0.7502
 BQP  C3   C  CH2   0  -0.491   -8.8235  -1.9715  -1.9839
 BQP  C42  C  CR5   0   0.265   -1.5498  -0.2857  -0.1846
 BQP  C46  C  CR5   0   0.445   -0.1978  -1.9542  -0.6801
 BQP  C47  C  CR5   0  -0.225   -0.2077  -0.5914  -0.5065
 BQP  C51  C  CH2   0  -0.359    1.0289   0.2366  -0.6558
 BQP  C53  C  CH2   0  -0.332    2.0191  -1.7835  -1.6353
 BQP  C54  C  CH2   0  -0.508    0.9909  -2.7571  -1.0620
 BQP  C62  C  CH2   0  -0.475   -1.7064  -4.4415   0.8760
 BQP  C64  C  CH2   0  -0.141   -2.1748  -5.8829   0.8230
 BQP  C72  C  CH2   0  -0.609    4.4778  -1.3193  -0.1764
 BQP  C75  C  CH1   0  -0.227    5.7611  -0.8307   0.4840
 BQP  C76  C  CH2   0  -0.420    6.4106   0.3123  -0.2911
 BQP  C77  C  CH2   0  -0.283    7.7459   0.7115   0.3174
 BQP  C79  C  CH2   0  -0.277    8.0860  -1.4839   1.1875
 BQP  C80  C  CH2   0  -0.421    6.7703  -1.9702   0.6003
 BQP  C90  C  CH1   0  -0.260   10.7974   0.7383  -0.1732
 BQP  C91  C  CH2   0  -0.406   10.9887  -0.0587  -1.4618
 BQP  C92  C  CH2   0  -0.433   11.8501   0.6947  -2.4705
 BQP  C93  C  CH2   0  -0.427   13.1985   1.0848  -1.8729
 BQP  C94  C  CH2   0  -0.430   13.0160   1.8819  -0.5851
 BQP  C95  C  CH2   0  -0.412   12.1526   1.1243   0.4190
 BQP  F13  F  F     0  -0.393  -11.0736  -1.3727  -2.4349
 BQP  N44  N  N     0  -0.314   -2.2777  -1.3961  -0.1601
 BQP  N45  N  NR5   0  -0.341   -1.4555  -2.3865  -0.4662
 BQP  N54  N  NT    0  -0.489    2.1912  -0.6332  -0.7652
 BQP  N80  N  NT    0  -0.410    8.6559  -0.4155   0.3895
 BQP  O68  O  OH1   0  -0.671   -1.9552  -6.4751   2.0833
 BQP  S19  S  S2    0   0.053   -5.8804   2.2553   1.2281
 BQP  H2   H  HCH2  0   0.201   -8.8638   0.1882  -2.1135
 BQP  H3   H  HCH2  0   0.245   -7.2940  -0.5025  -1.7342
 BQP  H4   H  HCH1  0   0.225  -10.5690  -3.2404  -1.8801
 BQP  H5   H  HCH2  0   0.250  -11.6118  -1.9695   0.0316
 BQP  H6   H  HCH2  0   0.235  -10.0494  -2.6708   0.4189
 BQP  H7   H  HCH2  0   0.244  -10.1470  -0.3913   1.2840
 BQP  H8   H  HCH2  0   0.198  -10.6039   0.2544  -0.2872
 BQP  H9   H  HCH2  0   0.213   -8.2713   1.6781  -0.2413
 BQP  H10  H  HCH2  0   0.249   -8.4607   1.0203   1.3811
 BQP  H11  H  HCH2  0   0.279   -6.2723  -0.1351   1.2078
 BQP  H12  H  HCH2  0   0.283   -6.0344   0.5259  -0.4187
 BQP  H13  H  HCR6  0   0.275   -1.5709   4.3212   0.1524
 BQP  H14  H  HCR6  0   0.271   -0.4690   2.2419  -0.3436
 BQP  H15  H  HCR6  0   0.278   -4.0474   0.1012   0.6156
 BQP  H16  H  HCH2  0   0.250   -8.6608  -2.0845  -3.0578
 BQP  H17  H  HCH2  0   0.236   -8.2261  -2.7413  -1.4887
 BQP  H18  H  HCH2  0   0.259    0.9679   0.8795  -1.5426
 BQP  H19  H  HCH2  0   0.274    1.1682   0.8910   0.2024
 BQP  H20  H  HCH2  0   0.283    2.9641  -2.2914  -1.7923
 BQP  H21  H  HCH2  0   0.266    1.6793  -1.4325  -2.6137
 BQP  H22  H  HCH2  0   0.269    1.4091  -3.2816  -0.1981
 BQP  H23  H  HCH2  0   0.271    0.7509  -3.5139  -1.8121
 BQP  H24  H  HCH2  0   0.261   -1.4017  -4.2910  -1.2610
 BQP  H25  H  HCH2  0   0.276   -2.9798  -3.7359  -0.7289
 BQP  H26  H  HCH2  0   0.240   -0.6451  -4.4122   1.1380
 BQP  H27  H  HCH2  0   0.244   -2.2507  -3.8989   1.6530
 BQP  H28  H  HCH2  0   0.196   -3.2368  -5.9104   0.5446
 BQP  H29  H  HCH2  0   0.197   -1.6279  -6.4102   0.0299
 BQP  H30  H  HCH2  0   0.278    4.1733  -2.2756   0.2651
 BQP  H31  H  HCH2  0   0.261    4.6862  -1.5325  -1.2283
 BQP  H32  H  HCH1  0   0.219    5.5319  -0.4802   1.4961
 BQP  H33  H  HCH2  0   0.208    6.5756  -0.0060  -1.3265
 BQP  H34  H  HCH2  0   0.235    5.7556   1.1844  -0.3219
 BQP  H35  H  HCH2  0   0.235    8.1939   1.4993  -0.2913
 BQP  H36  H  HCH2  0   0.179    7.5751   1.1470   1.3203
 BQP  H37  H  HCH2  0   0.177    7.9189  -1.1653   2.2334
 BQP  H38  H  HCH2  0   0.230    8.7989  -2.3112   1.2243
 BQP  H39  H  HCH2  0   0.228    6.3710  -2.7726   1.2269
 BQP  H40  H  HCH2  0   0.211    6.9582  -2.3997  -0.3898
 BQP  H41  H  HCH2  0   0.214   10.5214  -0.9489   1.1039
 BQP  H42  H  HCH2  0   0.189    9.9207   0.5543   1.7904
 BQP  H43  H  HCH1  0   0.211   10.2767   1.6710  -0.4269
 BQP  H44  H  HCH2  0   0.197   11.4671  -1.0154  -1.2162
 BQP  H45  H  HCH2  0   0.228   10.0159  -0.3037  -1.8932
 BQP  H46  H  HCH2  0   0.222   11.9934   0.0901  -3.3697
 BQP  H47  H  HCH2  0   0.206   11.3219   1.6009  -2.7879
 BQP  H48  H  HCH2  0   0.205   13.7761   0.1788  -1.6582
 BQP  H49  H  HCH2  0   0.223   13.7825   1.6605  -2.5955
 BQP  H50  H  HCH2  0   0.224   13.9871   2.1184  -0.1428
 BQP  H51  H  HCH2  0   0.207   12.5409   2.8409  -0.8195
 BQP  H52  H  HCH2  0   0.222   12.0089   1.7251   1.3221
 BQP  H53  H  HCH2  0   0.203   12.6777   0.2137   0.7331
 BQP  H55  H  HOH1  0   0.455   -2.2309  -7.3945   2.0335
 BQP  C33  C  CT    0   1.063   -4.1337   4.7559   0.8928
 BQP  C60  C  CH2   0  -0.307   -1.9227  -3.7551  -0.4660
 BQP  C68  C  C     0   0.587    3.3109  -0.3557  -0.0513
 BQP  C87  C  CH2   0  -0.237    9.9744  -0.0329   0.8548
 BQP  F47  F  F     0  -0.317   -4.7477   4.7827   2.0861
 BQP  F48  F  F     0  -0.299   -3.2697   5.7742   0.8836
 BQP  F49  F  F     0  -0.313   -5.0686   5.0365  -0.0261
 BQP  O72  O  O     0  -0.496    3.3739   0.6234   0.6799

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
 BQP  C92  C91  single    1.525  0.020  1.525
 BQP  C92  C93  single    1.526  0.020  1.526
 BQP  C91  C90  single    1.527  0.020  1.527
 BQP  C93  C94  single    1.526  0.020  1.526
 BQP  C87  C90  single    1.526  0.020  1.526
 BQP  C87  N80  single    1.450  0.020  1.450
 BQP  C77  N80  single    1.450  0.020  1.450
 BQP  C77  C76  single    1.521  0.020  1.521
 BQP  C90  C95  single    1.528  0.020  1.528
 BQP  C95  C94  single    1.526  0.020  1.526
 BQP  N80  C79  single    1.450  0.020  1.450
 BQP  C76  C75  single    1.526  0.020  1.526
 BQP  C64  O68  single    1.410  0.020  1.410
 BQP  C64  C62  single    1.517  0.020  1.517
 BQP  C79  C80  single    1.521  0.020  1.521
 BQP  C75  C80  single    1.527  0.020  1.527
 BQP  C75  C72  single    1.524  0.020  1.524
 BQP  C62  C60  single    1.523  0.020  1.523
 BQP  C60  N45  single    1.446  0.020  1.446
 BQP  C54  C53  single    1.528  0.020  1.528
 BQP  C54  C46  single    1.484  0.020  1.484
 BQP  C72  C68  single    1.519  0.020  1.519
 BQP  C53  N54  single    1.453  0.020  1.453
 BQP  N45  C46  aromatic  1.347  0.020  1.347
 BQP  N45  N44  aromatic  1.323  0.020  1.323
 BQP  C46  C47  aromatic  1.374  0.020  1.374
 BQP  C68  N54  single    1.357  0.020  1.357
 BQP  C68  O72  double    1.224  0.020  1.224
 BQP  N54  C51  single    1.456  0.020  1.456
 BQP  N44  C42  aromatic  1.328  0.020  1.328
 BQP  C3   C4   single    1.513  0.020  1.513
 BQP  C3   C2   single    1.521  0.020  1.521
 BQP  C47  C51  single    1.496  0.020  1.496
 BQP  C47  C42  aromatic  1.414  0.020  1.414
 BQP  C4   C5   single    1.514  0.020  1.514
 BQP  C4   F13  single    1.406  0.020  1.406
 BQP  C5   C6   single    1.522  0.020  1.522
 BQP  C42  C24  single    1.464  0.020  1.464
 BQP  C2   N1   single    1.455  0.020  1.455
 BQP  N1   C6   single    1.454  0.020  1.454
 BQP  N1   C15  single    1.449  0.020  1.449
 BQP  C24  C25  aromatic  1.397  0.020  1.397
 BQP  C24  C23  aromatic  1.392  0.020  1.392
 BQP  C25  C26  aromatic  1.387  0.020  1.387
 BQP  C15  C17  single    1.526  0.020  1.526
 BQP  C17  S19  single    1.816  0.020  1.816
 BQP  C23  C22  aromatic  1.384  0.020  1.384
 BQP  C26  S19  single    1.765  0.020  1.765
 BQP  C26  C21  aromatic  1.405  0.020  1.405
 BQP  C22  C21  aromatic  1.387  0.020  1.387
 BQP  C21  C33  single    1.497  0.020  1.497
 BQP  C33  F48  single    1.335  0.020  1.335
 BQP  C33  F47  single    1.342  0.020  1.342
 BQP  C33  F49  single    1.341  0.020  1.341
 BQP  C2   H2   single    0.970  0.020  1.090
 BQP  C2   H3   single    0.970  0.020  1.090
 BQP  C4   H4   single    0.970  0.020  1.090
 BQP  C5   H5   single    0.970  0.020  1.090
 BQP  C5   H6   single    0.970  0.020  1.090
 BQP  C6   H7   single    0.970  0.020  1.090
 BQP  C6   H8   single    0.970  0.020  1.090
 BQP  C15  H9   single    0.970  0.020  1.090
 BQP  C15  H10  single    0.970  0.020  1.090
 BQP  C17  H11  single    0.970  0.020  1.090
 BQP  C17  H12  single    0.970  0.020  1.090
 BQP  C22  H13  single    0.930  0.020  1.080
 BQP  C23  H14  single    0.930  0.020  1.080
 BQP  C25  H15  single    0.930  0.020  1.080
 BQP  C3   H16  single    0.970  0.020  1.090
 BQP  C3   H17  single    0.970  0.020  1.090
 BQP  C51  H18  single    0.970  0.020  1.090
 BQP  C51  H19  single    0.970  0.020  1.090
 BQP  C53  H20  single    0.970  0.020  1.090
 BQP  C53  H21  single    0.970  0.020  1.090
 BQP  C54  H22  single    0.970  0.020  1.090
 BQP  C54  H23  single    0.970  0.020  1.090
 BQP  C60  H24  single    0.970  0.020  1.090
 BQP  C60  H25  single    0.970  0.020  1.090
 BQP  C62  H26  single    0.970  0.020  1.090
 BQP  C62  H27  single    0.970  0.020  1.090
 BQP  C64  H28  single    0.970  0.020  1.090
 BQP  C64  H29  single    0.970  0.020  1.090
 BQP  C72  H30  single    0.970  0.020  1.090
 BQP  C72  H31  single    0.970  0.020  1.090
 BQP  C75  H32  single    0.970  0.020  1.090
 BQP  C76  H33  single    0.970  0.020  1.090
 BQP  C76  H34  single    0.970  0.020  1.090
 BQP  C77  H35  single    0.970  0.020  1.090
 BQP  C77  H36  single    0.970  0.020  1.090
 BQP  C79  H37  single    0.970  0.020  1.090
 BQP  C79  H38  single    0.970  0.020  1.090
 BQP  C80  H39  single    0.970  0.020  1.090
 BQP  C80  H40  single    0.970  0.020  1.090
 BQP  C87  H41  single    0.970  0.020  1.090
 BQP  C87  H42  single    0.970  0.020  1.090
 BQP  C90  H43  single    0.970  0.020  1.090
 BQP  C91  H44  single    0.970  0.020  1.090
 BQP  C91  H45  single    0.970  0.020  1.090
 BQP  C92  H46  single    0.970  0.020  1.090
 BQP  C92  H47  single    0.970  0.020  1.090
 BQP  C93  H48  single    0.970  0.020  1.090
 BQP  C93  H49  single    0.970  0.020  1.090
 BQP  C94  H50  single    0.970  0.020  1.090
 BQP  C94  H51  single    0.970  0.020  1.090
 BQP  C95  H52  single    0.970  0.020  1.090
 BQP  C95  H53  single    0.970  0.020  1.090
 BQP  O68  H55  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
 BQP  C15  N1   C6   112.03  3.000
 BQP  C15  N1   C2   112.23  3.000
 BQP  C6   N1   C2   110.88  3.000
 BQP  H3   C2   H2   106.36  3.000
 BQP  H3   C2   C3   108.55  3.000
 BQP  H2   C2   C3   110.08  3.000
 BQP  H3   C2   N1   109.59  3.000
 BQP  H2   C2   N1   111.21  3.000
 BQP  C3   C2   N1   110.91  3.000
 BQP  H4   C4   F13  106.63  3.000
 BQP  H4   C4   C3   111.02  3.000
 BQP  F13  C4   C3   108.64  3.000
 BQP  H4   C4   C5   110.93  3.000
 BQP  F13  C4   C5   108.70  3.000
 BQP  C3   C4   C5   110.78  3.000
 BQP  H6   C5   H5   106.93  3.000
 BQP  H6   C5   C6   109.41  3.000
 BQP  H5   C5   C6   110.16  3.000
 BQP  H6   C5   C4   107.84  3.000
 BQP  H5   C5   C4   110.47  3.000
 BQP  C6   C5   C4   111.88  3.000
 BQP  H8   C6   H7   106.55  3.000
 BQP  H8   C6   C5   109.84  3.000
 BQP  H7   C6   C5   109.12  3.000
 BQP  H8   C6   N1   111.79  3.000
 BQP  H7   C6   N1   108.64  3.000
 BQP  C5   C6   N1   110.78  3.000
 BQP  H10  C15  H9   106.75  3.000
 BQP  H10  C15  C17  108.80  3.000
 BQP  H9   C15  C17  109.71  3.000
 BQP  H10  C15  N1   108.27  3.000
 BQP  H9   C15  N1   112.33  3.000
 BQP  C17  C15  N1   110.83  3.000
 BQP  H12  C17  H11  108.74  3.000
 BQP  H12  C17  S19  108.29  3.000
 BQP  H11  C17  S19  110.48  3.000
 BQP  H12  C17  C15  111.29  3.000
 BQP  H11  C17  C15  109.71  3.000
 BQP  S19  C17  C15  108.33  3.000
 BQP  C33  C21  C26  121.00  3.000
 BQP  C33  C21  C22  119.74  3.000
 BQP  C26  C21  C22  119.24  3.000
 BQP  H13  C22  C23  118.27  3.000
 BQP  H13  C22  C21  120.49  3.000
 BQP  C23  C22  C21  121.23  3.000
 BQP  H14  C23  C24  121.58  3.000
 BQP  H14  C23  C22  118.10  3.000
 BQP  C24  C23  C22  120.32  3.000
 BQP  C42  C24  C25  119.59  3.000
 BQP  C25  C24  C23  118.33  3.000
 BQP  C42  C24  C23  122.08  3.000
 BQP  H15  C25  C26  119.87  3.000
 BQP  H15  C25  C24  118.24  3.000
 BQP  C26  C25  C24  121.90  3.000
 BQP  S19  C26  C25  121.05  3.000
 BQP  S19  C26  C21  119.99  3.000
 BQP  C25  C26  C21  118.95  3.000
 BQP  H17  C3   H16  106.93  3.000
 BQP  H17  C3   C4   107.97  3.000
 BQP  H16  C3   C4   110.47  3.000
 BQP  H17  C3   C2   109.46  3.000
 BQP  H16  C3   C2   110.18  3.000
 BQP  C4   C3   C2   111.69  3.000
 BQP  N44  C42  C47  110.11  3.000
 BQP  C47  C42  C24  130.28  3.000
 BQP  N44  C42  C24  119.62  3.000
 BQP  N45  C46  C54  127.95  3.000
 BQP  N45  C46  C47  106.95  3.000
 BQP  C54  C46  C47  125.09  3.000
 BQP  C51  C47  C46  122.04  3.000
 BQP  C51  C47  C42  133.47  3.000
 BQP  C46  C47  C42  104.49  3.000
 BQP  H19  C51  H18  106.99  3.000
 BQP  H19  C51  N54  108.45  3.000
 BQP  H18  C51  N54  109.50  3.000
 BQP  H19  C51  C47  111.10  3.000
 BQP  H18  C51  C47  111.04  3.000
 BQP  N54  C51  C47  109.68  3.000
 BQP  H21  C53  H20  106.96  3.000
 BQP  H21  C53  N54  108.57  3.000
 BQP  H20  C53  N54  110.76  3.000
 BQP  H21  C53  C54  109.34  3.000
 BQP  H20  C53  C54  110.03  3.000
 BQP  N54  C53  C54  111.07  3.000
 BQP  H23  C54  H22  107.10  3.000
 BQP  H23  C54  C53  109.37  3.000
 BQP  H22  C54  C53  110.16  3.000
 BQP  H23  C54  C46  112.05  3.000
 BQP  H22  C54  C46  111.25  3.000
 BQP  C53  C54  C46  106.91  3.000
 BQP  H27  C62  H26  107.44  3.000
 BQP  H27  C62  C64  110.06  3.000
 BQP  H26  C62  C64  109.49  3.000
 BQP  H27  C62  C60  109.39  3.000
 BQP  H26  C62  C60  109.69  3.000
 BQP  C64  C62  C60  110.72  3.000
 BQP  H29  C64  H28  106.65  3.000
 BQP  H29  C64  O68  111.49  3.000
 BQP  H28  C64  O68  111.51  3.000
 BQP  H29  C64  C62  109.13  3.000
 BQP  H28  C64  C62  109.35  3.000
 BQP  O68  C64  C62  108.65  3.000
 BQP  H31  C72  H30  105.69  3.000
 BQP  H31  C72  C75  108.60  3.000
 BQP  H30  C72  C75  109.82  3.000
 BQP  H31  C72  C68  110.46  3.000
 BQP  H30  C72  C68  107.87  3.000
 BQP  C75  C72  C68  114.08  3.000
 BQP  H32  C75  C80  107.87  3.000
 BQP  H32  C75  C76  108.58  3.000
 BQP  C80  C75  C76  108.45  3.000
 BQP  H32  C75  C72  109.07  3.000
 BQP  C80  C75  C72  110.51  3.000
 BQP  C76  C75  C72  112.24  3.000
 BQP  H34  C76  H33  107.21  3.000
 BQP  H34  C76  C77  109.18  3.000
 BQP  H33  C76  C77  108.79  3.000
 BQP  H34  C76  C75  110.95  3.000
 BQP  H33  C76  C75  109.05  3.000
 BQP  C77  C76  C75  111.54  3.000
 BQP  H36  C77  H35  106.54  3.000
 BQP  H36  C77  N80  110.95  3.000
 BQP  H35  C77  N80  109.32  3.000
 BQP  H36  C77  C76  109.29  3.000
 BQP  H35  C77  C76  109.07  3.000
 BQP  N80  C77  C76  111.52  3.000
 BQP  H38  C79  H37  106.55  3.000
 BQP  H38  C79  N80  108.66  3.000
 BQP  H37  C79  N80  111.56  3.000
 BQP  H38  C79  C80  109.59  3.000
 BQP  H37  C79  C80  109.06  3.000
 BQP  N80  C79  C80  111.29  3.000
 BQP  H40  C80  H39  107.03  3.000
 BQP  H40  C80  C79  109.03  3.000
 BQP  H39  C80  C79  109.23  3.000
 BQP  H40  C80  C75  109.70  3.000
 BQP  H39  C80  C75  110.48  3.000
 BQP  C79  C80  C75  111.26  3.000
 BQP  H43  C90  C95  107.19  3.000
 BQP  H43  C90  C91  107.92  3.000
 BQP  C95  C90  C91  110.34  3.000
 BQP  H43  C90  C87  109.22  3.000
 BQP  C95  C90  C87  110.17  3.000
 BQP  C91  C90  C87  111.85  3.000
 BQP  H45  C91  H44  106.33  3.000
 BQP  H45  C91  C92  110.65  3.000
 BQP  H44  C91  C92  109.41  3.000
 BQP  H45  C91  C90  109.81  3.000
 BQP  H44  C91  C90  108.71  3.000
 BQP  C92  C91  C90  111.77  3.000
 BQP  H47  C92  H46  106.40  3.000
 BQP  H47  C92  C93  109.15  3.000
 BQP  H46  C92  C93  110.35  3.000
 BQP  H47  C92  C91  109.13  3.000
 BQP  H46  C92  C91  110.18  3.000
 BQP  C93  C92  C91  111.49  3.000
 BQP  H49  C93  H48  106.47  3.000
 BQP  H49  C93  C94  110.28  3.000
 BQP  H48  C93  C94  109.25  3.000
 BQP  H49  C93  C92  110.37  3.000
 BQP  H48  C93  C92  109.35  3.000
 BQP  C94  C93  C92  111.01  3.000
 BQP  H51  C94  H50  106.41  3.000
 BQP  H51  C94  C95  109.27  3.000
 BQP  H50  C94  C95  110.12  3.000
 BQP  H51  C94  C93  109.19  3.000
 BQP  H50  C94  C93  110.39  3.000
 BQP  C95  C94  C93  111.34  3.000
 BQP  H53  C95  H52  106.40  3.000
 BQP  H53  C95  C94  109.25  3.000
 BQP  H52  C95  C94  110.18  3.000
 BQP  H53  C95  C90  109.01  3.000
 BQP  H52  C95  C90  109.99  3.000
 BQP  C94  C95  C90  111.85  3.000
 BQP  N45  N44  C42  106.32  3.000
 BQP  N44  N45  C60  120.50  3.000
 BQP  N44  N45  C46  112.13  3.000
 BQP  C60  N45  C46  127.26  3.000
 BQP  C68  N54  C53  125.10  3.000
 BQP  C68  N54  C51  119.81  3.000
 BQP  C53  N54  C51  115.06  3.000
 BQP  C87  N80  C79  112.04  3.000
 BQP  C79  N80  C77  110.69  3.000
 BQP  C87  N80  C77  112.44  3.000
 BQP  H55  O68  C64  108.11  3.000
 BQP  C26  S19  C17  102.91  3.000
 BQP  F49  C33  F48  106.67  3.000
 BQP  F49  C33  F47  106.63  3.000
 BQP  F48  C33  F47  106.67  3.000
 BQP  F49  C33  C21  112.17  3.000
 BQP  F47  C33  C21  111.87  3.000
 BQP  F48  C33  C21  112.43  3.000
 BQP  H25  C60  H24  107.23  3.000
 BQP  H25  C60  N45  107.27  3.000
 BQP  H24  C60  N45  108.09  3.000
 BQP  H25  C60  C62  111.00  3.000
 BQP  H24  C60  C62  110.66  3.000
 BQP  N45  C60  C62  112.39  3.000
 BQP  O72  C68  N54  121.37  3.000
 BQP  O72  C68  C72  121.16  3.000
 BQP  N54  C68  C72  117.46  3.000
 BQP  H42  C87  H41  106.01  3.000
 BQP  H42  C87  N80  111.56  3.000
 BQP  H41  C87  N80  107.85  3.000
 BQP  H42  C87  C90  109.13  3.000
 BQP  H41  C87  C90  107.85  3.000
 BQP  N80  C87  C90  114.06  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
 BQP  CONST_01  C24  C25  C26  C21     0.00   0.0  0
 BQP  CONST_02  C24  C23  C22  C21     0.00   0.0  0
 BQP  CONST_03  C42  C24  C23  C22   180.00   0.0  0
 BQP  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 BQP  CONST_05  C25  C26  C21  C22     0.00   0.0  0
 BQP  CONST_06  N44  C42  C24  C23   180.00   0.0  0
 BQP  CONST_07  C47  C42  C24  C23     0.00   0.0  0
 BQP  CONST_08  C26  C25  C24  C23     0.00   0.0  0
 BQP  CONST_09  C26  C21  C22  C23     0.00   0.0  0
 BQP  CONST_10  N45  N44  C42  C24   180.00   0.0  0
 BQP  CONST_11  C46  C47  C42  C24   180.00   0.0  0
 BQP  CONST_12  N44  C42  C24  C25     0.00   0.0  0
 BQP  CONST_13  C47  C42  C24  C25   180.00   0.0  0
 BQP  CONST_14  C42  C24  C25  C26   180.00   0.0  0
 BQP  CONST_15  C46  N45  N44  C42     0.00   0.0  0
 BQP  CONST_16  N45  C46  C47  C42     0.00   0.0  0
 BQP  CONST_17  N44  C42  C47  C46     0.00   0.0  0
 BQP  CONST_18  N44  N45  C46  C47     0.00   0.0  0
 BQP  CONST_19  N45  N44  C42  C47     0.00   0.0  0
 BQP  CONST_20  C51  C47  C42  C24     0.00   0.0  0
 BQP  CONST_21  S19  C26  C21  C22   180.00   0.0  0
 BQP  CONST_22  C33  C21  C22  C23   180.00   0.0  0
 BQP  CONST_23  S19  C26  C25  C24   180.00   0.0  0
 BQP  CONST_24  C33  C21  C26  C25   180.00   0.0  0
 BQP  CONST_25  C60  N45  N44  C42   180.00   0.0  0
 BQP  CONST_26  C60  N45  C46  C47   180.00   0.0  0
 BQP  CONST_27  C60  N45  C46  C54     0.00   0.0  0
 BQP  CONST_28  H15  C25  C26  C21   180.00   0.0  0
 BQP  CONST_29  H14  C23  C22  C21   180.00   0.0  0
 BQP  CONST_30  H13  C22  C23  C24   180.00   0.0  0
 BQP  CONST_31  C72  C68  N54  C51   180.00   0.0  0
 BQP  CONST_32  O72  C68  N54  C51     0.00   0.0  0
 BQP  CONST_33  C72  C68  N54  C53     0.00   0.0  0
 BQP  CONST_34  O72  C68  N54  C53   180.00   0.0  0
 BQP  Var_01    C4   C3   C2   N1     55.65  30.0  1
 BQP  Var_02    C4   C5   C6   N1    -55.39  30.0  1
 BQP  Var_03    C5   C6   N1   C2     60.28  30.0  1
 BQP  Var_04    C3   C2   N1   C6    -60.51  30.0  1
 BQP  Var_05    N54  C51  C47  C42   169.83  30.0  1
 BQP  Var_06    N54  C53  C54  C46    48.45  30.0  1
 BQP  Var_07    C53  C54  C46  C47   -17.41  30.0  1
 BQP  Var_08    C53  N54  C51  C47    43.45  30.0  1
 BQP  Var_09    C54  C53  N54  C51   -66.49  30.0  1
 BQP  Var_10    N80  C77  C76  C75    56.72  30.0  1
 BQP  Var_11    N80  C79  C80  C75   -57.72  30.0  1
 BQP  Var_12    C79  N80  C77  C76   -59.03  30.0  1
 BQP  Var_13    C80  C79  N80  C77    59.54  30.0  1
 BQP  Var_14    C93  C92  C91  C90    55.52  30.0  1
 BQP  Var_15    C93  C94  C95  C90   -55.60  30.0  1
 BQP  Var_16    C94  C93  C92  C91   -54.93  30.0  1
 BQP  Var_17    C95  C94  C93  C92    54.91  30.0  1
 BQP  Var_18    C90  C87  N80  C77   -73.24  30.0  2
 BQP  Var_19    C17  C15  N1   C2    -75.91  30.0  3
 BQP  Var_20    C25  C26  S19  C17   -24.71  30.0  2
 BQP  Var_21    F48  C33  C21  C22    -8.40  30.0  2
 BQP  Var_22    C62  C60  N45  C46    83.87  30.0  2
 BQP  Var_23    N54  C68  C72  C75   171.23  30.0  3
 BQP  Var_24    S19  C17  C15  N1   -178.04  30.0  3
 BQP  Var_25    N45  C60  C62  C64  -178.48  30.0  3
 BQP  Var_26    O68  C64  C62  C60   180.00  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
 BQP  chir_01  C4   C3   C5   F13  negativ
 BQP  chir_02  C75  C76  C80  C72  positiv
 BQP  chir_03  C90  C91  C87  C95  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
 BQP  plan-1  C21  0.020
 BQP  plan-1  C22  0.020
 BQP  plan-1  C23  0.020
 BQP  plan-1  C24  0.020
 BQP  plan-1  C25  0.020
 BQP  plan-1  C26  0.020
 BQP  plan-1  C42  0.020
 BQP  plan-1  S19  0.020
 BQP  plan-1  H13  0.020
 BQP  plan-1  H14  0.020
 BQP  plan-1  H15  0.020
 BQP  plan-1  C33  0.020
 BQP  plan-2  C24  0.020
 BQP  plan-2  C42  0.020
 BQP  plan-2  C46  0.020
 BQP  plan-2  C47  0.020
 BQP  plan-2  C51  0.020
 BQP  plan-2  C54  0.020
 BQP  plan-2  N44  0.020
 BQP  plan-2  N45  0.020
 BQP  plan-2  C60  0.020
 BQP  plan-3  C51  0.020
 BQP  plan-3  C53  0.020
 BQP  plan-3  C72  0.020
 BQP  plan-3  N54  0.020
 BQP  plan-3  C68  0.020
 BQP  plan-3  O72  0.020

