# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 08:32:41 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: 2-(dimethylamino)-1-[4-(2-oxo-2-{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}ethyl)piperidin-1-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)C(=O)CN(C)C
#
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
 BQJ  BQJ  2-(dimethylamino)-1-[4-(2-oxo-2-{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}ethyl)piperidin-1-yl]ethan-1-one  ligand  95  46  .  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_BQJ
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
 BQJ  N1   N  NT    0  -0.420   -7.8385  -1.2150   1.2878
 BQJ  C2   C  CH2   0  -0.281   -9.2268  -1.5374   0.9971
 BQJ  C4   C  CH2   0  -0.441   -9.1294  -3.4560   2.6062
 BQJ  C5   C  CH2   0  -0.435   -7.6947  -3.0506   2.9166
 BQJ  C6   C  CH2   0  -0.286   -7.4858  -1.5667   2.6545
 BQJ  C64  C  CH3   0  -0.668   -1.9894  -5.7951  -0.0490
 BQJ  C62  C  CH2   0  -0.438   -1.7468  -4.4358  -0.6879
 BQJ  N45  N  NR5   0  -0.340   -0.7377  -2.2082  -0.3292
 BQJ  N44  N  N     0  -0.317   -1.6844  -1.2882  -0.2508
 BQJ  C42  C  CR5   0   0.270   -1.2382  -0.2331  -0.9223
 BQJ  C47  C  CR5   0  -0.228    0.0462  -0.5002  -1.4492
 BQJ  C51  C  CH2   0  -0.356    1.0213   0.3077  -2.2482
 BQJ  N54  N  NT    0  -0.485    2.2863  -0.4073  -2.3233
 BQJ  C53  C  CH2   0  -0.343    2.1714  -1.8301  -2.5920
 BQJ  C54  C  CH2   0  -0.507    1.5378  -2.5576  -1.4094
 BQJ  C46  C  CR5   0   0.445    0.3176  -1.7887  -1.0519
 BQJ  C68  C  C     0   0.586    3.4545   0.2557  -2.1438
 BQJ  O72  O  O     0  -0.496    3.4857   1.4712  -2.0061
 BQJ  C72  C  CH2   0  -0.612    4.7229  -0.5772  -2.1359
 BQJ  C75  C  CH1   0  -0.233    5.9855   0.1826  -1.7456
 BQJ  C76  C  CH2   0  -0.418    7.2074  -0.6890  -2.0461
 BQJ  C77  C  CH2   0  -0.320    8.4996  -0.0469  -1.5607
 BQJ  N80  N  NT    0  -0.446    8.4151   0.2791  -0.1476
 BQJ  C79  C  CH2   0  -0.331    7.3238   1.1925   0.1453
 BQJ  C80  C  CH2   0  -0.414    5.9877   0.5904  -0.2721
 BQJ  C87  C  C     0   0.537    9.0874  -0.4470   0.7733
 BQJ  O87  O  O     0  -0.495    9.8417  -1.3582   0.4650
 BQJ  C89  C  CH2   0  -0.416    8.8662  -0.0613   2.2338
 BQJ  N91  N  NT    0  -0.398    9.7243  -0.7822   3.1395
 BQJ  C95  C  CH3   0  -0.530   11.0877  -0.2933   3.1051
 BQJ  C93  C  CH3   0  -0.521    9.1972  -0.7387   4.4879
 BQJ  C24  C  CR6   0   0.091   -2.0757   0.9643  -1.0167
 BQJ  C23  C  CR16  0  -0.365   -1.6925   2.0837  -1.7495
 BQJ  C22  C  CR16  0  -0.261   -2.5171   3.1945  -1.8086
 BQJ  C21  C  CR6   0  -0.236   -3.7441   3.2161  -1.1633
 BQJ  C26  C  CR6   0  -0.082   -4.1548   2.0889  -0.4303
 BQJ  C25  C  CR16  0  -0.289   -3.3072   0.9931  -0.3577
 BQJ  S19  S  S2    0   0.048   -5.7192   2.0902   0.3855
 BQJ  C17  C  CH2   0  -0.590   -6.0442   0.3254   0.6568
 BQJ  C15  C  CH2   0  -0.259   -7.5261   0.1661   0.9813
 BQJ  C3   C  CH2   0  -0.437   -9.4984  -3.0209   1.1944
 BQJ  H2   H  HCH2  0   0.186   -9.9202  -0.9559   1.6305
 BQJ  H3   H  HCH2  0   0.236   -9.4371  -1.2583  -0.0379
 BQJ  H4   H  HCH2  0   0.232   -9.2613  -4.5337   2.7256
 BQJ  H5   H  HCH2  0   0.210   -9.8052  -2.9758   3.3226
 BQJ  H6   H  HCH2  0   0.231   -7.4434  -3.2703   3.9563
 BQJ  H7   H  HCH2  0   0.215   -7.0036  -3.6249   2.2924
 BQJ  H8   H  HCH2  0   0.235   -6.4394  -1.3111   2.8333
 BQJ  H9   H  HCH2  0   0.188   -8.0809  -0.9819   3.3790
 BQJ  H10  H  HCH3  0   0.225   -1.0496  -6.2986   0.1836
 BQJ  H11  H  HCH3  0   0.225   -2.5531  -5.7013   0.8807
 BQJ  H12  H  HCH3  0   0.238   -2.5556  -6.4439  -0.7165
 BQJ  H13  H  HCH2  0   0.232   -1.2052  -4.5589  -1.6296
 BQJ  H14  H  HCH2  0   0.236   -2.6985  -3.9581  -0.9312
 BQJ  H15  H  HCH2  0   0.268   -1.4743  -3.3906   1.1861
 BQJ  H16  H  HCH2  0   0.261    0.0210  -3.9562   0.4632
 BQJ  H17  H  HCH2  0   0.258    0.6412   0.5007  -3.2587
 BQJ  H18  H  HCH2  0   0.272    1.2021   1.2774  -1.7872
 BQJ  H19  H  HCH2  0   0.269    1.5388  -1.9606  -3.4744
 BQJ  H20  H  HCH2  0   0.289    3.1360  -2.2590  -2.8383
 BQJ  H21  H  HCH2  0   0.269    1.3020  -3.5843  -1.6974
 BQJ  H22  H  HCH2  0   0.271    2.2377  -2.6078  -0.5703
 BQJ  H23  H  HCH2  0   0.263    4.6049  -1.4332  -1.4638
 BQJ  H24  H  HCH2  0   0.283    4.8575  -1.0020  -3.1373
 BQJ  H25  H  HCH1  0   0.229    6.0566   1.0894  -2.3563
 BQJ  H26  H  HCH2  0   0.223    7.0916  -1.6679  -1.5683
 BQJ  H27  H  HCH2  0   0.239    7.2821  -0.8699  -3.1216
 BQJ  H28  H  HCH2  0   0.262    9.3492  -0.7014  -1.7357
 BQJ  H29  H  HCH2  0   0.238    8.6820   0.8832  -2.1094
 BQJ  H30  H  HCH2  0   0.272    7.3054   1.4560   1.1987
 BQJ  H31  H  HCH2  0   0.244    7.5027   2.1230  -0.4034
 BQJ  H32  H  HCH2  0   0.247    5.1992   1.3166  -0.0729
 BQJ  H33  H  HCH2  0   0.219    5.7807  -0.2876   0.3506
 BQJ  H34  H  HCH2  0   0.233    8.9723   1.0304   2.3510
 BQJ  H35  H  HCH2  0   0.274    7.8251  -0.2904   2.4840
 BQJ  H37  H  HCH3  0   0.190   11.1708   0.7637   3.4050
 BQJ  H38  H  HCH3  0   0.232   11.7066  -0.8796   3.7857
 BQJ  H39  H  HCH3  0   0.240   11.5088  -0.3946   2.1072
 BQJ  H40  H  HCH3  0   0.234    8.1984  -1.1769   4.5163
 BQJ  H41  H  HCH3  0   0.234    9.8357  -1.3220   5.1524
 BQJ  H42  H  HCH3  0   0.192    9.1290   0.2802   4.9007
 BQJ  H43  H  HCR6  0   0.268   -0.7592   2.1124  -2.2911
 BQJ  H44  H  HCR6  0   0.275   -2.1867   4.0475  -2.3840
 BQJ  H45  H  HCR6  0   0.276   -3.5927   0.1298   0.2251
 BQJ  H46  H  HCH2  0   0.282   -5.8029  -0.2318  -0.2485
 BQJ  H47  H  HCH2  0   0.279   -5.4183  -0.0419   1.4700
 BQJ  H48  H  HCH2  0   0.250   -8.1027   0.4714   0.1059
 BQJ  H49  H  HCH2  0   0.212   -7.8173   0.8464   1.7987
 BQJ  H50  H  HCH2  0   0.231  -10.5512  -3.2237   0.9865
 BQJ  H51  H  HCH2  0   0.215   -8.9125  -3.5906   0.4668
 BQJ  C33  C  CT    0   1.063   -4.6254   4.4197  -1.2836
 BQJ  C60  C  CH2   0  -0.300   -0.9539  -3.5230   0.2371
 BQJ  F44  F  F     0  -0.317   -5.0213   4.8719  -0.0833
 BQJ  F45  F  F     0  -0.299   -4.0176   5.4390  -1.8957
 BQJ  F46  F  F     0  -0.314   -5.7409   4.1610  -1.9812

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
 BQJ  F46  C33  single    1.341  0.020  1.341
 BQJ  F44  C33  single    1.342  0.020  1.342
 BQJ  C33  F45  single    1.335  0.020  1.335
 BQJ  C33  C21  single    1.497  0.020  1.497
 BQJ  C21  C22  aromatic  1.387  0.020  1.387
 BQJ  C21  C26  aromatic  1.406  0.020  1.406
 BQJ  C22  C23  aromatic  1.385  0.020  1.385
 BQJ  S19  C26  single    1.764  0.020  1.764
 BQJ  S19  C17  single    1.815  0.020  1.815
 BQJ  C26  C25  aromatic  1.387  0.020  1.387
 BQJ  C23  C24  aromatic  1.392  0.020  1.392
 BQJ  C17  C15  single    1.525  0.020  1.525
 BQJ  C25  C24  aromatic  1.397  0.020  1.397
 BQJ  C24  C42  single    1.464  0.020  1.464
 BQJ  C15  N1   single    1.449  0.020  1.449
 BQJ  C6   N1   single    1.455  0.020  1.455
 BQJ  C6   C5   single    1.521  0.020  1.521
 BQJ  C42  C47  aromatic  1.414  0.020  1.414
 BQJ  C42  N44  aromatic  1.328  0.020  1.328
 BQJ  N1   C2   single    1.455  0.020  1.455
 BQJ  C51  C47  single    1.497  0.020  1.497
 BQJ  C51  N54  single    1.455  0.020  1.455
 BQJ  C2   C3   single    1.521  0.020  1.521
 BQJ  C47  C46  aromatic  1.375  0.020  1.375
 BQJ  N44  N45  aromatic  1.322  0.020  1.322
 BQJ  O72  C68  double    1.224  0.020  1.224
 BQJ  C5   C4   single    1.523  0.020  1.523
 BQJ  N54  C68  single    1.355  0.020  1.355
 BQJ  N54  C53  single    1.452  0.020  1.452
 BQJ  C4   C3   single    1.523  0.020  1.523
 BQJ  C68  C72  single    1.517  0.020  1.517
 BQJ  C46  N45  aromatic  1.346  0.020  1.346
 BQJ  C46  C54  single    1.486  0.020  1.486
 BQJ  N45  C60  single    1.448  0.020  1.448
 BQJ  C53  C54  single    1.526  0.020  1.526
 BQJ  C62  C60  single    1.522  0.020  1.522
 BQJ  C62  C64  single    1.521  0.020  1.521
 BQJ  C72  C75  single    1.524  0.020  1.524
 BQJ  C80  C75  single    1.529  0.020  1.529
 BQJ  C80  C79  single    1.524  0.020  1.524
 BQJ  C75  C76  single    1.531  0.020  1.531
 BQJ  C79  N80  single    1.453  0.020  1.453
 BQJ  C76  C77  single    1.522  0.020  1.522
 BQJ  N80  C77  single    1.453  0.020  1.453
 BQJ  N80  C87  single    1.352  0.020  1.352
 BQJ  O87  C87  double    1.223  0.020  1.223
 BQJ  C87  C89  single    1.527  0.020  1.527
 BQJ  C93  N91  single    1.448  0.020  1.448
 BQJ  C89  N91  single    1.441  0.020  1.441
 BQJ  N91  C95  single    1.449  0.020  1.449
 BQJ  C2   H2   single    0.970  0.020  1.090
 BQJ  C2   H3   single    0.970  0.020  1.090
 BQJ  C4   H4   single    0.970  0.020  1.090
 BQJ  C4   H5   single    0.970  0.020  1.090
 BQJ  C5   H6   single    0.970  0.020  1.090
 BQJ  C5   H7   single    0.970  0.020  1.090
 BQJ  C6   H8   single    0.970  0.020  1.090
 BQJ  C6   H9   single    0.970  0.020  1.090
 BQJ  C64  H10  single    0.970  0.020  1.090
 BQJ  C64  H11  single    0.970  0.020  1.090
 BQJ  C64  H12  single    0.970  0.020  1.090
 BQJ  C62  H13  single    0.970  0.020  1.090
 BQJ  C62  H14  single    0.970  0.020  1.090
 BQJ  C60  H15  single    0.970  0.020  1.090
 BQJ  C60  H16  single    0.970  0.020  1.090
 BQJ  C51  H17  single    0.970  0.020  1.090
 BQJ  C51  H18  single    0.970  0.020  1.090
 BQJ  C53  H19  single    0.970  0.020  1.090
 BQJ  C53  H20  single    0.970  0.020  1.090
 BQJ  C54  H21  single    0.970  0.020  1.090
 BQJ  C54  H22  single    0.970  0.020  1.090
 BQJ  C72  H23  single    0.970  0.020  1.090
 BQJ  C72  H24  single    0.970  0.020  1.090
 BQJ  C75  H25  single    0.970  0.020  1.090
 BQJ  C76  H26  single    0.970  0.020  1.090
 BQJ  C76  H27  single    0.970  0.020  1.090
 BQJ  C77  H28  single    0.970  0.020  1.090
 BQJ  C77  H29  single    0.970  0.020  1.090
 BQJ  C79  H30  single    0.970  0.020  1.090
 BQJ  C79  H31  single    0.970  0.020  1.090
 BQJ  C80  H32  single    0.970  0.020  1.090
 BQJ  C80  H33  single    0.970  0.020  1.090
 BQJ  C89  H34  single    0.970  0.020  1.090
 BQJ  C89  H35  single    0.970  0.020  1.090
 BQJ  C95  H37  single    0.970  0.020  1.090
 BQJ  C95  H38  single    0.970  0.020  1.090
 BQJ  C95  H39  single    0.970  0.020  1.090
 BQJ  C93  H40  single    0.970  0.020  1.090
 BQJ  C93  H41  single    0.970  0.020  1.090
 BQJ  C93  H42  single    0.970  0.020  1.090
 BQJ  C23  H43  single    0.930  0.020  1.080
 BQJ  C22  H44  single    0.930  0.020  1.080
 BQJ  C25  H45  single    0.930  0.020  1.080
 BQJ  C17  H46  single    0.970  0.020  1.090
 BQJ  C17  H47  single    0.970  0.020  1.090
 BQJ  C15  H48  single    0.970  0.020  1.090
 BQJ  C15  H49  single    0.970  0.020  1.090
 BQJ  C3   H50  single    0.970  0.020  1.090
 BQJ  C3   H51  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
 BQJ  C15  N1   C6   112.15  3.000
 BQJ  C6   N1   C2   111.45  3.000
 BQJ  C15  N1   C2   112.01  3.000
 BQJ  H3   C2   H2   106.74  3.000
 BQJ  H3   C2   C3   109.73  3.000
 BQJ  H2   C2   C3   109.09  3.000
 BQJ  H3   C2   N1   108.45  3.000
 BQJ  H2   C2   N1   111.59  3.000
 BQJ  C3   C2   N1   111.14  3.000
 BQJ  H5   C4   H4   106.65  3.000
 BQJ  H5   C4   C3   109.36  3.000
 BQJ  H4   C4   C3   110.73  3.000
 BQJ  H5   C4   C5   109.34  3.000
 BQJ  H4   C4   C5   110.74  3.000
 BQJ  C3   C4   C5   109.95  3.000
 BQJ  H7   C5   H6   106.99  3.000
 BQJ  H7   C5   C6   109.08  3.000
 BQJ  H6   C5   C6   109.19  3.000
 BQJ  H7   C5   C4   109.83  3.000
 BQJ  H6   C5   C4   110.93  3.000
 BQJ  C6   C5   C4   110.73  3.000
 BQJ  H9   C6   H8   106.55  3.000
 BQJ  H9   C6   C5   109.23  3.000
 BQJ  H8   C6   C5   109.37  3.000
 BQJ  H9   C6   N1   110.95  3.000
 BQJ  H8   C6   N1   109.25  3.000
 BQJ  C5   C6   N1   111.37  3.000
 BQJ  H12  C64  H11  107.74  3.000
 BQJ  H12  C64  H10  107.66  3.000
 BQJ  H11  C64  H10  107.64  3.000
 BQJ  H12  C64  C62  110.95  3.000
 BQJ  H11  C64  C62  111.30  3.000
 BQJ  H10  C64  C62  111.37  3.000
 BQJ  H14  C62  H13  106.80  3.000
 BQJ  H14  C62  C60  109.08  3.000
 BQJ  H13  C62  C60  109.44  3.000
 BQJ  H14  C62  C64  110.20  3.000
 BQJ  H13  C62  C64  109.88  3.000
 BQJ  C60  C62  C64  111.32  3.000
 BQJ  C46  N45  N44  112.11  3.000
 BQJ  C46  N45  C60  127.59  3.000
 BQJ  N44  N45  C60  120.11  3.000
 BQJ  C42  N44  N45  106.39  3.000
 BQJ  C24  C42  C47  130.55  3.000
 BQJ  C47  C42  N44  110.10  3.000
 BQJ  C24  C42  N44  119.35  3.000
 BQJ  C46  C47  C51  122.08  3.000
 BQJ  C46  C47  C42  104.40  3.000
 BQJ  C51  C47  C42  133.52  3.000
 BQJ  H18  C51  H17  106.91  3.000
 BQJ  H18  C51  N54  108.37  3.000
 BQJ  H17  C51  N54  109.89  3.000
 BQJ  H18  C51  C47  111.27  3.000
 BQJ  H17  C51  C47  111.16  3.000
 BQJ  N54  C51  C47  109.19  3.000
 BQJ  C68  N54  C53  124.88  3.000
 BQJ  C53  N54  C51  114.97  3.000
 BQJ  C68  N54  C51  120.15  3.000
 BQJ  H20  C53  H19  106.51  3.000
 BQJ  H20  C53  C54  110.91  3.000
 BQJ  H19  C53  C54  109.16  3.000
 BQJ  H20  C53  N54  111.06  3.000
 BQJ  H19  C53  N54  108.17  3.000
 BQJ  C54  C53  N54  110.88  3.000
 BQJ  H22  C54  H21  107.30  3.000
 BQJ  H22  C54  C46  111.39  3.000
 BQJ  H21  C54  C46  111.87  3.000
 BQJ  H22  C54  C53  110.53  3.000
 BQJ  H21  C54  C53  109.48  3.000
 BQJ  C46  C54  C53  106.30  3.000
 BQJ  C54  C46  C47  125.26  3.000
 BQJ  C54  C46  N45  127.72  3.000
 BQJ  C47  C46  N45  106.99  3.000
 BQJ  C72  C68  O72  121.56  3.000
 BQJ  C72  C68  N54  116.92  3.000
 BQJ  O72  C68  N54  121.52  3.000
 BQJ  H24  C72  H23  105.73  3.000
 BQJ  H24  C72  C75  108.99  3.000
 BQJ  H23  C72  C75  108.77  3.000
 BQJ  H24  C72  C68  108.10  3.000
 BQJ  H23  C72  C68  110.02  3.000
 BQJ  C75  C72  C68  114.84  3.000
 BQJ  H25  C75  C80  108.44  3.000
 BQJ  H25  C75  C76  108.07  3.000
 BQJ  C80  C75  C76  109.87  3.000
 BQJ  H25  C75  C72  108.88  3.000
 BQJ  C76  C75  C72  109.10  3.000
 BQJ  C80  C75  C72  112.39  3.000
 BQJ  H27  C76  H26  106.76  3.000
 BQJ  H27  C76  C77  109.00  3.000
 BQJ  H26  C76  C77  109.12  3.000
 BQJ  H27  C76  C75  109.99  3.000
 BQJ  H26  C76  C75  109.80  3.000
 BQJ  C77  C76  C75  112.01  3.000
 BQJ  H29  C77  H28  107.49  3.000
 BQJ  H29  C77  N80  107.85  3.000
 BQJ  H28  C77  N80  109.71  3.000
 BQJ  H29  C77  C76  109.87  3.000
 BQJ  H28  C77  C76  110.99  3.000
 BQJ  N80  C77  C76  110.82  3.000
 BQJ  C87  N80  C79  125.03  3.000
 BQJ  C87  N80  C77  120.88  3.000
 BQJ  C79  N80  C77  112.38  3.000
 BQJ  H31  C79  H30  106.42  3.000
 BQJ  H31  C79  C80  109.99  3.000
 BQJ  H30  C79  C80  110.29  3.000
 BQJ  H31  C79  N80  108.09  3.000
 BQJ  H30  C79  N80  111.14  3.000
 BQJ  C80  C79  N80  110.79  3.000
 BQJ  H33  C80  H32  107.04  3.000
 BQJ  H33  C80  C79  109.06  3.000
 BQJ  H32  C80  C79  108.72  3.000
 BQJ  H33  C80  C75  109.49  3.000
 BQJ  H32  C80  C75  110.65  3.000
 BQJ  C79  C80  C75  111.76  3.000
 BQJ  C89  C87  O87  121.27  3.000
 BQJ  C89  C87  N80  116.36  3.000
 BQJ  O87  C87  N80  122.37  3.000
 BQJ  H35  C89  H34  105.92  3.000
 BQJ  H35  C89  N91  108.54  3.000
 BQJ  H34  C89  N91  111.78  3.000
 BQJ  H35  C89  C87  107.67  3.000
 BQJ  H34  C89  C87  109.74  3.000
 BQJ  N91  C89  C87  112.87  3.000
 BQJ  C93  N91  C95  110.76  3.000
 BQJ  C95  N91  C89  112.13  3.000
 BQJ  C93  N91  C89  110.69  3.000
 BQJ  H39  C95  H38  107.62  3.000
 BQJ  H39  C95  H37  108.05  3.000
 BQJ  H38  C95  H37  107.63  3.000
 BQJ  H39  C95  N91  110.77  3.000
 BQJ  H38  C95  N91  109.74  3.000
 BQJ  H37  C95  N91  112.85  3.000
 BQJ  H42  C93  H41  107.62  3.000
 BQJ  H42  C93  H40  107.76  3.000
 BQJ  H41  C93  H40  107.77  3.000
 BQJ  H42  C93  N91  113.53  3.000
 BQJ  H41  C93  N91  109.76  3.000
 BQJ  H40  C93  N91  110.20  3.000
 BQJ  C25  C24  C23  118.33  3.000
 BQJ  C25  C24  C42  119.38  3.000
 BQJ  C23  C24  C42  122.29  3.000
 BQJ  H43  C23  C22  118.17  3.000
 BQJ  H43  C23  C24  121.58  3.000
 BQJ  C22  C23  C24  120.25  3.000
 BQJ  H44  C22  C21  120.40  3.000
 BQJ  H44  C22  C23  118.28  3.000
 BQJ  C21  C22  C23  121.31  3.000
 BQJ  C33  C21  C26  120.98  3.000
 BQJ  C26  C21  C22  119.25  3.000
 BQJ  C33  C21  C22  119.75  3.000
 BQJ  S19  C26  C25  121.21  3.000
 BQJ  C25  C26  C21  118.83  3.000
 BQJ  S19  C26  C21  119.96  3.000
 BQJ  H45  C25  C26  119.88  3.000
 BQJ  H45  C25  C24  118.10  3.000
 BQJ  C26  C25  C24  122.02  3.000
 BQJ  C17  S19  C26  103.13  3.000
 BQJ  H47  C17  H46  108.67  3.000
 BQJ  H47  C17  C15  111.35  3.000
 BQJ  H46  C17  C15  109.78  3.000
 BQJ  H47  C17  S19  109.66  3.000
 BQJ  H46  C17  S19  109.46  3.000
 BQJ  C15  C17  S19  107.90  3.000
 BQJ  H49  C15  H48  106.40  3.000
 BQJ  H49  C15  C17  110.48  3.000
 BQJ  H48  C15  C17  108.26  3.000
 BQJ  H49  C15  N1   111.98  3.000
 BQJ  H48  C15  N1   108.80  3.000
 BQJ  C17  C15  N1   110.73  3.000
 BQJ  H51  C3   H50  107.03  3.000
 BQJ  H51  C3   C4   109.76  3.000
 BQJ  H50  C3   C4   110.92  3.000
 BQJ  H51  C3   C2   109.02  3.000
 BQJ  H50  C3   C2   109.18  3.000
 BQJ  C4   C3   C2   110.84  3.000
 BQJ  F46  C33  F45  106.71  3.000
 BQJ  F45  C33  F44  106.68  3.000
 BQJ  F46  C33  F44  106.55  3.000
 BQJ  F45  C33  C21  112.51  3.000
 BQJ  F44  C33  C21  111.88  3.000
 BQJ  F46  C33  C21  112.11  3.000
 BQJ  H16  C60  H15  107.13  3.000
 BQJ  H16  C60  N45  107.96  3.000
 BQJ  H15  C60  N45  107.54  3.000
 BQJ  H16  C60  C62  110.69  3.000
 BQJ  H15  C60  C62  110.68  3.000
 BQJ  N45  C60  C62  112.62  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
 BQJ  CONST_01  C24  C42  N44  N45   180.00   0.0  0
 BQJ  CONST_02  C47  C42  N44  N45     0.00   0.0  0
 BQJ  CONST_03  C42  C47  C46  N45     0.00   0.0  0
 BQJ  CONST_04  C23  C24  C42  N44   180.00   0.0  0
 BQJ  CONST_05  C25  C24  C42  N44     0.00   0.0  0
 BQJ  CONST_06  C46  C47  C42  N44     0.00   0.0  0
 BQJ  CONST_07  C47  C46  N45  N44     0.00   0.0  0
 BQJ  CONST_08  C22  C23  C24  C42   180.00   0.0  0
 BQJ  CONST_09  C26  C25  C24  C42   180.00   0.0  0
 BQJ  CONST_10  C46  N45  N44  C42     0.00   0.0  0
 BQJ  CONST_11  C23  C24  C42  C47     0.00   0.0  0
 BQJ  CONST_12  C25  C24  C42  C47   180.00   0.0  0
 BQJ  CONST_13  C24  C42  C47  C46   180.00   0.0  0
 BQJ  CONST_14  C21  C22  C23  C24     0.00   0.0  0
 BQJ  CONST_15  C21  C26  C25  C24     0.00   0.0  0
 BQJ  CONST_16  C26  C21  C22  C23     0.00   0.0  0
 BQJ  CONST_17  C26  C25  C24  C23     0.00   0.0  0
 BQJ  CONST_18  C25  C26  C21  C22     0.00   0.0  0
 BQJ  CONST_19  C25  C24  C23  C22     0.00   0.0  0
 BQJ  CONST_20  C24  C42  C47  C51     0.00   0.0  0
 BQJ  CONST_21  C42  N44  N45  C60   180.00   0.0  0
 BQJ  CONST_22  C47  C46  N45  C60   180.00   0.0  0
 BQJ  CONST_23  C54  C46  N45  C60     0.00   0.0  0
 BQJ  CONST_24  S19  C26  C25  C24   180.00   0.0  0
 BQJ  CONST_25  C33  C21  C22  C23   180.00   0.0  0
 BQJ  CONST_26  S19  C26  C21  C22   180.00   0.0  0
 BQJ  CONST_27  C33  C21  C26  C25   180.00   0.0  0
 BQJ  CONST_28  H43  C23  C24  C42     0.00   0.0  0
 BQJ  CONST_29  H45  C25  C24  C42     0.00   0.0  0
 BQJ  CONST_30  H44  C22  C23  C24   180.00   0.0  0
 BQJ  CONST_31  O72  C68  N54  C51     0.00   0.0  0
 BQJ  CONST_32  C72  C68  N54  C51   180.00   0.0  0
 BQJ  CONST_33  O72  C68  N54  C53   180.00   0.0  0
 BQJ  CONST_34  C72  C68  N54  C53     0.00   0.0  0
 BQJ  CONST_35  O87  C87  N80  C77     0.00   0.0  0
 BQJ  CONST_36  C89  C87  N80  C77   180.00   0.0  0
 BQJ  CONST_37  O87  C87  N80  C79   180.00   0.0  0
 BQJ  CONST_38  C89  C87  N80  C79     0.00   0.0  0
 BQJ  Var_01    C4   C5   C6   N1    -56.20  30.0  1
 BQJ  Var_02    C4   C3   C2   N1     56.47  30.0  1
 BQJ  Var_03    C5   C6   N1   C2     59.03  30.0  1
 BQJ  Var_04    C5   C4   C3   C2    -53.48  30.0  1
 BQJ  Var_05    C3   C2   N1   C6    -59.07  30.0  1
 BQJ  Var_06    C3   C4   C5   C6     53.26  30.0  1
 BQJ  Var_07    C53  C54  C46  N45   161.10  30.0  1
 BQJ  Var_08    N54  C51  C47  C42   170.60  30.0  1
 BQJ  Var_09    C53  N54  C51  C47    43.59  30.0  1
 BQJ  Var_10    C54  C53  N54  C51   -68.00  30.0  1
 BQJ  Var_11    C46  C54  C53  N54    49.16  30.0  1
 BQJ  Var_12    N80  C79  C80  C75   -55.45  30.0  1
 BQJ  Var_13    N80  C77  C76  C75    54.89  30.0  1
 BQJ  Var_14    C79  N80  C77  C76   -59.13  30.0  1
 BQJ  Var_15    C80  C79  N80  C77    59.46  30.0  1
 BQJ  Var_16    C17  C15  N1   C2   -153.39  30.0  2
 BQJ  Var_17    N44  N45  C60  C62    81.89  30.0  1
 BQJ  Var_18    C75  C72  C68  N54  -172.15  30.0  3
 BQJ  Var_19    F46  C33  C21  C22   112.23  30.0  2
 BQJ  Var_20    S19  C17  C15  N1   -176.62  30.0  1
 BQJ  Var_21    N45  C60  C62  C64  -178.45  30.0  3
 BQJ  Var_22    N91  C89  C87  N80  -173.67  30.0  3
 BQJ  Var_23    C15  C17  S19  C26  -163.79  30.0  3
 BQJ  Var_24    C93  N91  C89  C87  -160.72  30.0  3
 BQJ  Var_25    H10  C64  C62  C60   -59.99  30.0  3
 BQJ  Var_26    H40  C93  N91  C89    59.17  30.0  3
 BQJ  Var_27    H37  C95  N91  C89    61.29  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
 BQJ  chir_01  C75  C72  C80  C76  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
 BQJ  plan-1  N45  0.020
 BQJ  plan-1  N44  0.020
 BQJ  plan-1  C42  0.020
 BQJ  plan-1  C47  0.020
 BQJ  plan-1  C51  0.020
 BQJ  plan-1  C54  0.020
 BQJ  plan-1  C46  0.020
 BQJ  plan-1  C24  0.020
 BQJ  plan-1  C60  0.020
 BQJ  plan-2  C42  0.020
 BQJ  plan-2  C24  0.020
 BQJ  plan-2  C23  0.020
 BQJ  plan-2  C22  0.020
 BQJ  plan-2  C21  0.020
 BQJ  plan-2  C26  0.020
 BQJ  plan-2  C25  0.020
 BQJ  plan-2  S19  0.020
 BQJ  plan-2  H43  0.020
 BQJ  plan-2  H44  0.020
 BQJ  plan-2  H45  0.020
 BQJ  plan-2  C33  0.020
 BQJ  plan-3  C77  0.020
 BQJ  plan-3  N80  0.020
 BQJ  plan-3  C79  0.020
 BQJ  plan-3  C87  0.020
 BQJ  plan-3  O87  0.020
 BQJ  plan-3  C89  0.020
 BQJ  plan-4  C51  0.020
 BQJ  plan-4  N54  0.020
 BQJ  plan-4  C53  0.020
 BQJ  plan-4  C68  0.020
 BQJ  plan-4  O72  0.020
 BQJ  plan-4  C72  0.020

