# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 15:02:33 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: 2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCc2n(C[C@H](O)CN3CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F)c2C1
#
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
 BC7  BC7  2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone  ligand  89  45  .  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_BC7
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
 BC7  C1   C  C     0   0.523   0.7002   6.5611  -0.1136
 BC7  C4   C  CH2   0  -0.339   1.9329   4.6177  -1.0477
 BC7  C5   C  CH2   0  -0.508   2.3436   3.5336  -0.0516
 BC7  C6   C  CR5   0   0.442   1.1206   2.7470   0.2533
 BC7  C8   C  CH2   0  -0.355  -0.4775   4.4869  -0.6046
 BC7  C9   C  CR5   0   0.277  -0.9681   2.0545   0.3879
 BC7  C12  C  CH2   0  -0.336   2.1240   0.6458   1.1877
 BC7  C13  C  CH1   0   0.004   2.5676  -0.2796   0.0506
 BC7  C15  C  CH2   0  -0.298   3.6636  -1.2058   0.5758
 BC7  C17  C  CH2   0  -0.331   4.9216  -1.5517  -1.4918
 BC7  C19  C  CH1   0  -0.219   7.1099  -2.2663  -0.4500
 BC7  C18  C  CH2   0  -0.441   6.3270  -1.1111  -1.0799
 BC7  C20  C  CH2   0  -0.461   6.2668  -2.9027   0.6612
 BC7  C22  C  CT    0   0.216   8.5290  -1.8592   0.0161
 BC7  C23  C  CR6   0   0.092  -2.4135   1.8394   0.2920
 BC7  C24  C  CR16  0  -0.358  -3.3124   2.8615   0.0075
 BC7  C25  C  CR16  0  -0.262  -4.6674   2.5884  -0.0841
 BC7  C26  C  CR6   0  -0.234  -5.1574   1.3028   0.0894
 BC7  C27  C  CR6   0  -0.083  -4.2634   0.2558   0.3762
 BC7  C28  C  CR16  0  -0.285  -2.9126   0.5493   0.4828
 BC7  C21  C  CH2   0  -0.320   4.8685  -3.2592   0.1548
 BC7  C30  C  CH2   0  -0.751  -3.3930  -2.3693   0.2978
 BC7  C31  C  C     0   0.597  -3.8135  -3.8238   0.2186
 BC7  C34  C  CH2   0  -0.277  -1.4229  -4.3510  -0.2361
 BC7  C35  C  CH2   0  -0.477  -0.8148  -5.6639  -0.7165
 BC7  C36  C  CH2   0  -0.484  -1.6611  -6.7195  -0.0131
 BC7  C37  C  CH2   0  -0.261  -3.0663  -6.1324  -0.0661
 BC7  C38  C  CT    0   1.063  -6.6214   1.0406  -0.0765
 BC7  C43  C  CH3   0  -0.807   2.0072   7.3161  -0.0587
 BC7  C44  C  CH3   0  -0.681   9.2753  -3.0641   0.5940
 BC7  C45  C  CH3   0  -0.669   9.3375  -1.2919  -1.1465
 BC7  C7   C  CR5   0  -0.233  -0.1670   3.1479  -0.0129
 BC7  F39  F  F     0  -0.313  -6.8790   0.3074  -1.1695
 BC7  F40  F  F     0  -0.317  -7.1340   0.3678   0.9659
 BC7  F41  F  F     0  -0.299  -7.3328   2.1648  -0.1932
 BC7  N10  N  N     0  -0.306  -0.2060   1.0879   0.8812
 BC7  N11  N  NR5   0  -0.339   1.0420   1.5179   0.8010
 BC7  N16  N  NT    0  -0.399   4.1387  -2.1436  -0.4194
 BC7  N3   N  NT    0  -0.460   0.7288   5.3006  -0.6094
 BC7  N33  N  NT    0  -0.471  -2.8289  -4.6913  -0.0260
 BC7  O14  O  OH1   0  -0.644   1.4903  -0.9727  -0.5193
 BC7  O2   O  O     0  -0.503  -0.3397   7.0828   0.2675
 BC7  O32  O  O     0  -0.497  -4.9803  -4.1565   0.3854
 BC7  O42  O  OH1   0  -0.679   8.4691  -0.8204   0.9867
 BC7  S29  S  S2    0   0.092  -4.8795  -1.3869   0.5986
 BC7  H1   H  HCH2  0   0.288   2.7430   5.3249  -1.1950
 BC7  H2   H  HCH2  0   0.269   1.7349   4.1598  -2.0203
 BC7  H3   H  HCH2  0   0.268   3.1267   2.9170  -0.4979
 BC7  H4   H  HCH2  0   0.270   2.7624   3.9820   0.8540
 BC7  H5   H  HCH2  0   0.262  -0.8671   4.3866  -1.6245
 BC7  H6   H  HCH2  0   0.271  -1.2327   5.0134  -0.0252
 BC7  H7   H  HCH2  0   0.276   1.7811   0.0656   2.0463
 BC7  H8   H  HCH2  0   0.276   2.9642   1.2525   1.5257
 BC7  H9   H  HCH1  0   0.239   2.9685   0.3452  -0.7542
 BC7  H10  H  HCH2  0   0.208   4.4568  -0.5840   1.0207
 BC7  H11  H  HCH2  0   0.236   3.2473  -1.7897   1.4044
 BC7  H12  H  HCH2  0   0.239   4.3776  -0.7119  -1.9280
 BC7  H13  H  HCH2  0   0.226   5.0080  -2.3015  -2.2862
 BC7  H14  H  HCH1  0   0.209   7.2475  -3.0326  -1.2257
 BC7  H15  H  HCH2  0   0.234   6.8367  -0.7400  -1.9716
 BC7  H16  H  HCH2  0   0.218   6.2760  -0.2713  -0.3805
 BC7  H17  H  HCH2  0   0.240   6.7367  -3.8161   1.0317
 BC7  H18  H  HCH2  0   0.211   6.1840  -2.2243   1.5184
 BC7  H19  H  HCR6  0   0.259  -2.9819   3.8787  -0.1403
 BC7  H20  H  HCR6  0   0.275  -5.3401   3.4053  -0.3038
 BC7  H21  H  HCR6  0   0.269  -2.2018  -0.2289   0.7133
 BC7  H22  H  HCH2  0   0.226   4.9660  -4.0298  -0.6185
 BC7  H23  H  HCH2  0   0.236   4.2743  -3.6967   0.9606
 BC7  H24  H  HCH2  0   0.312  -2.6655  -2.2465   1.1032
 BC7  H25  H  HCH2  0   0.317  -2.9218  -2.0482  -0.6333
 BC7  H27  H  HCH2  0   0.256  -1.3073  -3.5563  -0.9746
 BC7  H28  H  HCH2  0   0.244  -0.9247  -5.7508  -1.7994
 BC7  H29  H  HCH2  0   0.257   0.2464  -5.7317  -0.4822
 BC7  H30  H  HCH2  0   0.255  -1.6091  -7.6975  -0.4895
 BC7  H31  H  HCH2  0   0.241  -1.3397  -6.8351   1.0241
 BC7  H32  H  HCH2  0   0.242  -3.5780  -6.4087  -0.9921
 BC7  H33  H  HCH2  0   0.252  -3.6915  -6.4489   0.7686
 BC7  H34  H  HCH3  0   0.271   2.4019   7.5037  -1.0581
 BC7  H35  H  HCH3  0   0.271   1.8387   8.2746   0.4253
 BC7  H36  H  HCH3  0   0.263   2.7727   6.7782   0.5007
 BC7  H37  H  HCH3  0   0.224   9.3028  -3.8920  -0.1164
 BC7  H38  H  HCH3  0   0.233  10.3052  -2.7942   0.8334
 BC7  H39  H  HCH3  0   0.231   8.8108  -3.4323   1.5103
 BC7  H40  H  HCH3  0   0.235   8.9197  -0.3573  -1.5209
 BC7  H41  H  HCH3  0   0.231  10.3659  -1.0949  -0.8384
 BC7  H42  H  HCH3  0   0.224   9.3687  -2.0011  -1.9746
 BC7  H44  H  HOH1  0   0.437   1.0891  -1.5284   0.1573
 BC7  H45  H  HOH1  0   0.440   8.0520  -1.1673   1.7819
 BC7  H26  H  HCH2  0   0.249  -0.9602  -4.0196   0.6985

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
 BC7  F40  C38  single    1.342  0.020  1.342
 BC7  F39  C38  single    1.341  0.020  1.341
 BC7  C38  F41  single    1.336  0.020  1.336
 BC7  C38  C26  single    1.496  0.020  1.496
 BC7  C26  C25  aromatic  1.387  0.020  1.387
 BC7  C26  C27  aromatic  1.406  0.020  1.406
 BC7  C25  C24  aromatic  1.385  0.020  1.385
 BC7  S29  C27  single    1.768  0.020  1.768
 BC7  S29  C30  single    1.807  0.020  1.807
 BC7  C27  C28  aromatic  1.386  0.020  1.386
 BC7  O32  C31  double    1.225  0.020  1.225
 BC7  C24  C23  aromatic  1.391  0.020  1.391
 BC7  C30  C31  single    1.516  0.020  1.516
 BC7  C28  C23  aromatic  1.396  0.020  1.396
 BC7  C31  N33  single    1.335  0.020  1.335
 BC7  C23  C9   single    1.464  0.020  1.464
 BC7  O2   C1   double    1.224  0.020  1.224
 BC7  N33  C37  single    1.461  0.020  1.461
 BC7  N33  C34  single    1.462  0.020  1.462
 BC7  C37  C36  single    1.524  0.020  1.524
 BC7  C9   N10  aromatic  1.326  0.020  1.326
 BC7  C9   C7   aromatic  1.414  0.020  1.414
 BC7  C36  C35  single    1.525  0.020  1.525
 BC7  C8   C7   single    1.496  0.020  1.496
 BC7  C8   N3   single    1.455  0.020  1.455
 BC7  C34  C35  single    1.524  0.020  1.524
 BC7  C1   N3   single    1.355  0.020  1.355
 BC7  C1   C43  single    1.510  0.020  1.510
 BC7  N10  N11  aromatic  1.322  0.020  1.322
 BC7  C7   C6   aromatic  1.375  0.020  1.375
 BC7  N3   C4   single    1.452  0.020  1.452
 BC7  N11  C6   aromatic  1.348  0.020  1.348
 BC7  N11  C12  single    1.443  0.020  1.443
 BC7  C6   C5   single    1.486  0.020  1.486
 BC7  C4   C5   single    1.528  0.020  1.528
 BC7  C12  C13  single    1.532  0.020  1.532
 BC7  C13  C15  single    1.528  0.020  1.528
 BC7  C13  O14  single    1.402  0.020  1.402
 BC7  C21  N16  single    1.451  0.020  1.451
 BC7  C21  C20  single    1.529  0.020  1.529
 BC7  C15  N16  single    1.448  0.020  1.448
 BC7  N16  C17  single    1.454  0.020  1.454
 BC7  C20  C19  single    1.533  0.020  1.533
 BC7  C19  C18  single    1.531  0.020  1.531
 BC7  C19  C22  single    1.548  0.020  1.548
 BC7  O42  C22  single    1.423  0.020  1.423
 BC7  C17  C18  single    1.529  0.020  1.529
 BC7  C22  C44  single    1.531  0.020  1.531
 BC7  C22  C45  single    1.525  0.020  1.525
 BC7  C4   H1   single    0.970  0.020  1.090
 BC7  C4   H2   single    0.970  0.020  1.090
 BC7  C5   H3   single    0.970  0.020  1.090
 BC7  C5   H4   single    0.970  0.020  1.090
 BC7  C8   H5   single    0.970  0.020  1.090
 BC7  C8   H6   single    0.970  0.020  1.090
 BC7  C12  H7   single    0.970  0.020  1.090
 BC7  C12  H8   single    0.970  0.020  1.090
 BC7  C13  H9   single    0.970  0.020  1.090
 BC7  C15  H10  single    0.970  0.020  1.090
 BC7  C15  H11  single    0.970  0.020  1.090
 BC7  C17  H12  single    0.970  0.020  1.090
 BC7  C17  H13  single    0.970  0.020  1.090
 BC7  C19  H14  single    0.970  0.020  1.090
 BC7  C18  H15  single    0.970  0.020  1.090
 BC7  C18  H16  single    0.970  0.020  1.090
 BC7  C20  H17  single    0.970  0.020  1.090
 BC7  C20  H18  single    0.970  0.020  1.090
 BC7  C24  H19  single    0.930  0.020  1.080
 BC7  C25  H20  single    0.930  0.020  1.080
 BC7  C28  H21  single    0.930  0.020  1.080
 BC7  C21  H22  single    0.970  0.020  1.090
 BC7  C21  H23  single    0.970  0.020  1.090
 BC7  C30  H24  single    0.970  0.020  1.090
 BC7  C30  H25  single    0.970  0.020  1.090
 BC7  C34  H26  single    0.970  0.020  1.090
 BC7  C34  H27  single    0.970  0.020  1.090
 BC7  C35  H28  single    0.970  0.020  1.090
 BC7  C35  H29  single    0.970  0.020  1.090
 BC7  C36  H30  single    0.970  0.020  1.090
 BC7  C36  H31  single    0.970  0.020  1.090
 BC7  C37  H32  single    0.970  0.020  1.090
 BC7  C37  H33  single    0.970  0.020  1.090
 BC7  C43  H34  single    0.970  0.020  1.090
 BC7  C43  H35  single    0.970  0.020  1.090
 BC7  C43  H36  single    0.970  0.020  1.090
 BC7  C44  H37  single    0.970  0.020  1.090
 BC7  C44  H38  single    0.970  0.020  1.090
 BC7  C44  H39  single    0.970  0.020  1.090
 BC7  C45  H40  single    0.970  0.020  1.090
 BC7  C45  H41  single    0.970  0.020  1.090
 BC7  C45  H42  single    0.970  0.020  1.090
 BC7  O14  H44  single    0.850  0.020  0.980
 BC7  O42  H45  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
 BC7  O2   C1   N3   121.89  3.000
 BC7  N3   C1   C43  117.39  3.000
 BC7  O2   C1   C43  120.71  3.000
 BC7  H2   C4   H1   106.71  3.000
 BC7  H2   C4   N3   108.38  3.000
 BC7  H1   C4   N3   110.70  3.000
 BC7  H2   C4   C5   109.35  3.000
 BC7  H1   C4   C5   110.49  3.000
 BC7  N3   C4   C5   111.08  3.000
 BC7  H4   C5   H3   107.17  3.000
 BC7  H4   C5   C6   111.24  3.000
 BC7  H3   C5   C6   112.04  3.000
 BC7  H4   C5   C4   110.59  3.000
 BC7  H3   C5   C4   109.07  3.000
 BC7  C6   C5   C4   106.74  3.000
 BC7  N11  C6   C7   106.86  3.000
 BC7  N11  C6   C5   127.89  3.000
 BC7  C7   C6   C5   125.23  3.000
 BC7  H6   C8   H5   107.04  3.000
 BC7  H6   C8   N3   107.86  3.000
 BC7  H5   C8   N3   110.04  3.000
 BC7  H6   C8   C7   111.50  3.000
 BC7  H5   C8   C7   111.08  3.000
 BC7  N3   C8   C7   109.25  3.000
 BC7  N10  C9   C7   110.10  3.000
 BC7  C7   C9   C23  130.87  3.000
 BC7  N10  C9   C23  118.98  3.000
 BC7  H8   C12  H7   107.10  3.000
 BC7  H8   C12  N11  108.95  3.000
 BC7  H7   C12  N11  107.25  3.000
 BC7  H8   C12  C13  110.07  3.000
 BC7  H7   C12  C13  110.72  3.000
 BC7  N11  C12  C13  112.55  3.000
 BC7  H9   C13  O14  105.35  3.000
 BC7  H9   C13  C15  109.63  3.000
 BC7  O14  C13  C15  113.03  3.000
 BC7  H9   C13  C12  107.88  3.000
 BC7  O14  C13  C12  112.20  3.000
 BC7  C15  C13  C12  108.59  3.000
 BC7  H11  C15  H10  105.60  3.000
 BC7  H11  C15  N16  107.42  3.000
 BC7  H10  C15  N16  114.01  3.000
 BC7  H11  C15  C13  108.08  3.000
 BC7  H10  C15  C13  108.25  3.000
 BC7  N16  C15  C13  113.06  3.000
 BC7  H13  C17  H12  106.02  3.000
 BC7  H13  C17  N16  107.38  3.000
 BC7  H12  C17  N16  109.85  3.000
 BC7  H13  C17  C18  108.66  3.000
 BC7  H12  C17  C18  110.12  3.000
 BC7  N16  C17  C18  114.43  3.000
 BC7  H14  C19  C22  106.32  3.000
 BC7  H14  C19  C20  106.92  3.000
 BC7  C22  C19  C20  113.26  3.000
 BC7  H14  C19  C18  107.44  3.000
 BC7  C22  C19  C18  113.21  3.000
 BC7  C20  C19  C18  109.28  3.000
 BC7  H16  C18  H15  106.44  3.000
 BC7  H16  C18  C19  109.88  3.000
 BC7  H15  C18  C19  110.71  3.000
 BC7  H16  C18  C17  110.52  3.000
 BC7  H15  C18  C17  107.87  3.000
 BC7  C19  C18  C17  111.30  3.000
 BC7  H18  C20  H17  106.55  3.000
 BC7  H18  C20  C21  109.52  3.000
 BC7  H17  C20  C21  108.11  3.000
 BC7  H18  C20  C19  110.57  3.000
 BC7  H17  C20  C19  110.89  3.000
 BC7  C21  C20  C19  111.07  3.000
 BC7  O42  C22  C45  105.71  3.000
 BC7  C45  C22  C44  108.79  3.000
 BC7  O42  C22  C44  109.74  3.000
 BC7  C45  C22  C19  110.74  3.000
 BC7  C44  C22  C19  110.71  3.000
 BC7  O42  C22  C19  111.02  3.000
 BC7  C28  C23  C24  118.43  3.000
 BC7  C28  C23  C9   118.65  3.000
 BC7  C24  C23  C9   122.92  3.000
 BC7  H19  C24  C25  118.43  3.000
 BC7  H19  C24  C23  121.51  3.000
 BC7  C25  C24  C23  120.06  3.000
 BC7  H20  C25  C26  120.41  3.000
 BC7  H20  C25  C24  118.25  3.000
 BC7  C26  C25  C24  121.34  3.000
 BC7  C38  C26  C27  120.93  3.000
 BC7  C27  C26  C25  119.41  3.000
 BC7  C38  C26  C25  119.62  3.000
 BC7  S29  C27  C28  121.76  3.000
 BC7  C28  C27  C26  118.52  3.000
 BC7  S29  C27  C26  119.72  3.000
 BC7  H21  C28  C27  120.38  3.000
 BC7  H21  C28  C23  117.39  3.000
 BC7  C27  C28  C23  122.23  3.000
 BC7  H23  C21  H22  106.69  3.000
 BC7  H23  C21  N16  109.04  3.000
 BC7  H22  C21  N16  107.82  3.000
 BC7  H23  C21  C20  110.26  3.000
 BC7  H22  C21  C20  108.43  3.000
 BC7  N16  C21  C20  114.30  3.000
 BC7  H25  C30  H24  107.96  3.000
 BC7  H25  C30  S29  109.70  3.000
 BC7  H24  C30  S29  111.35  3.000
 BC7  H25  C30  C31  110.93  3.000
 BC7  H24  C30  C31  109.34  3.000
 BC7  S29  C30  C31  107.58  3.000
 BC7  O32  C31  N33  123.44  3.000
 BC7  N33  C31  C30  115.37  3.000
 BC7  O32  C31  C30  121.18  3.000
 BC7  H27  C34  H26  108.22  3.000
 BC7  H27  C34  N33  111.64  3.000
 BC7  H26  C34  N33  110.76  3.000
 BC7  H27  C34  C35  111.82  3.000
 BC7  H26  C34  C35  111.18  3.000
 BC7  N33  C34  C35  103.21  3.000
 BC7  H29  C35  H28  107.85  3.000
 BC7  H29  C35  C36  113.48  3.000
 BC7  H28  C35  C36  110.28  3.000
 BC7  H29  C35  C34  112.00  3.000
 BC7  H28  C35  C34  109.93  3.000
 BC7  C36  C35  C34  103.26  3.000
 BC7  H31  C36  H30  107.84  3.000
 BC7  H31  C36  C37  110.20  3.000
 BC7  H30  C36  C37  112.02  3.000
 BC7  H31  C36  C35  110.37  3.000
 BC7  H30  C36  C35  113.16  3.000
 BC7  C37  C36  C35  103.24  3.000
 BC7  H33  C37  H32  107.86  3.000
 BC7  H33  C37  N33  111.02  3.000
 BC7  H32  C37  N33  110.40  3.000
 BC7  H33  C37  C36  112.98  3.000
 BC7  H32  C37  C36  111.32  3.000
 BC7  N33  C37  C36  103.25  3.000
 BC7  F41  C38  F40  106.64  3.000
 BC7  F41  C38  F39  106.66  3.000
 BC7  F40  C38  F39  106.59  3.000
 BC7  F41  C38  C26  112.54  3.000
 BC7  F39  C38  C26  111.97  3.000
 BC7  F40  C38  C26  112.04  3.000
 BC7  H36  C43  H35  108.39  3.000
 BC7  H36  C43  H34  107.51  3.000
 BC7  H35  C43  H34  108.21  3.000
 BC7  H36  C43  C1   112.31  3.000
 BC7  H35  C43  C1   108.84  3.000
 BC7  H34  C43  C1   111.46  3.000
 BC7  H39  C44  H38  107.51  3.000
 BC7  H39  C44  H37  107.54  3.000
 BC7  H38  C44  H37  107.86  3.000
 BC7  H39  C44  C22  112.03  3.000
 BC7  H38  C44  C22  110.38  3.000
 BC7  H37  C44  C22  111.33  3.000
 BC7  H42  C45  H41  107.74  3.000
 BC7  H42  C45  H40  107.92  3.000
 BC7  H41  C45  H40  107.66  3.000
 BC7  H42  C45  C22  110.61  3.000
 BC7  H41  C45  C22  110.57  3.000
 BC7  H40  C45  C22  112.17  3.000
 BC7  C9   C7   C8   133.37  3.000
 BC7  C8   C7   C6   122.13  3.000
 BC7  C9   C7   C6   104.49  3.000
 BC7  N11  N10  C9   106.43  3.000
 BC7  N10  N11  C12  119.67  3.000
 BC7  C12  N11  C6   128.06  3.000
 BC7  N10  N11  C6   112.10  3.000
 BC7  C21  N16  C17  109.51  3.000
 BC7  C17  N16  C15  114.84  3.000
 BC7  C21  N16  C15  113.01  3.000
 BC7  C8   N3   C4   115.18  3.000
 BC7  C4   N3   C1   124.44  3.000
 BC7  C8   N3   C1   120.10  3.000
 BC7  C37  N33  C34  112.46  3.000
 BC7  C34  N33  C31  125.77  3.000
 BC7  C37  N33  C31  121.75  3.000
 BC7  H44  O14  C13  108.65  3.000
 BC7  H45  O42  C22  108.58  3.000
 BC7  C30  S29  C27  101.39  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
 BC7  CONST_01  C23  C9   C7   C6    180.00   0.0  0
 BC7  CONST_02  N10  C9   C7   C6      0.00   0.0  0
 BC7  CONST_03  C9   N10  N11  C6      0.00   0.0  0
 BC7  CONST_04  C25  C24  C23  C9    180.00   0.0  0
 BC7  CONST_05  C27  C28  C23  C9    180.00   0.0  0
 BC7  CONST_06  N11  C6   C7   C9      0.00   0.0  0
 BC7  CONST_07  C26  C25  C24  C23     0.00   0.0  0
 BC7  CONST_08  C26  C27  C28  C23     0.00   0.0  0
 BC7  CONST_09  N11  N10  C9   C23   180.00   0.0  0
 BC7  CONST_10  C27  C26  C25  C24     0.00   0.0  0
 BC7  CONST_11  C27  C28  C23  C24     0.00   0.0  0
 BC7  CONST_12  N10  C9   C23  C24   180.00   0.0  0
 BC7  CONST_13  C7   C9   C23  C24     0.00   0.0  0
 BC7  CONST_14  C28  C27  C26  C25     0.00   0.0  0
 BC7  CONST_15  C28  C23  C24  C25     0.00   0.0  0
 BC7  CONST_16  N10  C9   C23  C28     0.00   0.0  0
 BC7  CONST_17  C7   C9   C23  C28   180.00   0.0  0
 BC7  CONST_18  N11  N10  C9   C7      0.00   0.0  0
 BC7  CONST_19  N10  N11  C6   C7      0.00   0.0  0
 BC7  CONST_20  C23  C9   C7   C8      0.00   0.0  0
 BC7  CONST_21  C12  N11  C6   C5      0.00   0.0  0
 BC7  CONST_22  C12  N11  N10  C9    180.00   0.0  0
 BC7  CONST_23  C7   C6   N11  C12   180.00   0.0  0
 BC7  CONST_24  S29  C27  C28  C23   180.00   0.0  0
 BC7  CONST_25  C38  C26  C25  C24   180.00   0.0  0
 BC7  CONST_26  S29  C27  C26  C25   180.00   0.0  0
 BC7  CONST_27  C38  C26  C27  C28   180.00   0.0  0
 BC7  CONST_28  H19  C24  C23  C9      0.00   0.0  0
 BC7  CONST_29  H21  C28  C23  C9      0.00   0.0  0
 BC7  CONST_30  H20  C25  C24  C23   180.00   0.0  0
 BC7  CONST_31  O2   C1   N3   C4    180.00   0.0  0
 BC7  CONST_32  C43  C1   N3   C4      0.00   0.0  0
 BC7  CONST_33  O2   C1   N3   C8      0.00   0.0  0
 BC7  CONST_34  C43  C1   N3   C8    180.00   0.0  0
 BC7  CONST_35  C37  N33  C31  C30   180.00   0.0  0
 BC7  CONST_36  C34  N33  C31  C30     0.00   0.0  0
 BC7  CONST_37  O32  C31  N33  C34   180.00   0.0  0
 BC7  CONST_38  O32  C31  N33  C37     0.00   0.0  0
 BC7  Var_01    C7   C8   N3   C4     44.08  30.0  1
 BC7  Var_02    C7   C6   C5   C4    -16.25  30.0  1
 BC7  Var_03    C8   N3   C4   C5    -67.06  30.0  1
 BC7  Var_04    N3   C8   C7   C6     -9.65  30.0  1
 BC7  Var_05    N3   C4   C5   C6     47.89  30.0  1
 BC7  Var_06    C20  C21  N16  C17    55.99  30.0  1
 BC7  Var_07    N16  C21  C20  C19   -55.86  30.0  1
 BC7  Var_08    N16  C17  C18  C19    55.08  30.0  1
 BC7  Var_09    C21  N16  C17  C18   -55.57  30.0  1
 BC7  Var_10    C36  C37  N33  C34    12.03  30.0  1
 BC7  Var_11    C37  C36  C35  C34    38.53  30.0  1
 BC7  Var_12    N33  C37  C36  C35   -30.92  30.0  1
 BC7  Var_13    C37  N33  C34  C35    11.87  30.0  1
 BC7  Var_14    N33  C34  C35  C36   -30.83  30.0  1
 BC7  Var_15    C13  C12  N11  C6    -89.68  30.0  2
 BC7  Var_16    F40  C38  C26  C25  -129.38  30.0  3
 BC7  Var_17    C31  C30  S29  C27  -170.43  30.0  3
 BC7  Var_18    S29  C30  C31  N33   178.84  30.0  1
 BC7  Var_19    H37  C44  C22  C19    54.90  30.0  3
 BC7  Var_20    H40  C45  C22  C19    65.22  30.0  3
 BC7  Var_21    H34  C43  C1   N3     64.84  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
 BC7  chir_01  C13  C12  C15  O14  negativ
 BC7  chir_02  C19  C20  C18  C22  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
 BC7  plan-1  C9   0.020
 BC7  plan-1  C23  0.020
 BC7  plan-1  C24  0.020
 BC7  plan-1  C25  0.020
 BC7  plan-1  C26  0.020
 BC7  plan-1  C27  0.020
 BC7  plan-1  C28  0.020
 BC7  plan-1  C38  0.020
 BC7  plan-1  S29  0.020
 BC7  plan-1  H19  0.020
 BC7  plan-1  H20  0.020
 BC7  plan-1  H21  0.020
 BC7  plan-2  C5   0.020
 BC7  plan-2  C6   0.020
 BC7  plan-2  C8   0.020
 BC7  plan-2  C9   0.020
 BC7  plan-2  C12  0.020
 BC7  plan-2  C23  0.020
 BC7  plan-2  C7   0.020
 BC7  plan-2  N10  0.020
 BC7  plan-2  N11  0.020
 BC7  plan-3  C1   0.020
 BC7  plan-3  C4   0.020
 BC7  plan-3  C8   0.020
 BC7  plan-3  C43  0.020
 BC7  plan-3  N3   0.020
 BC7  plan-3  O2   0.020
 BC7  plan-4  C30  0.020
 BC7  plan-4  C31  0.020
 BC7  plan-4  C34  0.020
 BC7  plan-4  C37  0.020
 BC7  plan-4  N33  0.020
 BC7  plan-4  O32  0.020

