# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 04:19:44 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCn1nc(c2ccc(c(CNC(=O)C=C(C)C)c2)C(F)(F)F)c3CN(CCc13)C(=O)CC4CCNCC4
#
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
 BG7  BG7  N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide  ligand  85  42  .  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_BG7
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
 BG7  C1   C  CH1   0  -0.227   -6.9123   2.3991   0.6955
 BG7  C2   C  CH2   0  -0.416   -6.8807   2.4273  -0.8330
 BG7  C3   C  CH2   0  -0.292   -7.9354   3.3743  -1.3867
 BG7  C5   C  CH2   0  -0.295   -9.3375   3.0497   0.5355
 BG7  C6   C  CH2   0  -0.412   -8.3369   2.0881   1.1584
 BG7  C13  C  CH2   0  -0.604   -5.9381   1.3836   1.2793
 BG7  C15  C  C     0   0.584   -4.4765   1.7640   1.1286
 BG7  C21  C  CH2   0  -0.351   -3.8710  -0.5321   1.8665
 BG7  C22  C  CH2   0  -0.511   -3.6639  -1.5213   0.7201
 BG7  C23  C  CR5   0   0.444   -2.3252  -1.2253   0.1447
 BG7  C24  C  CR5   0  -0.232   -1.6061  -0.0714   0.3536
 BG7  C25  C  CH2   0  -0.363   -2.1444   1.0583   1.1784
 BG7  C32  C  CR5   0   0.262   -0.3827  -0.2928  -0.3184
 BG7  C39  C  CH2   0  -0.301   -1.8666  -3.3712  -1.0673
 BG7  C41  C  CR6   0   0.098    0.8062   0.5545  -0.4287
 BG7  C43  C  CR16  0  -0.342    2.0318  -0.0070  -0.7967
 BG7  C44  C  CR6   0   0.139    3.1882   0.7443  -0.9305
 BG7  C45  C  CR6   0  -0.276    3.1199   2.1262  -0.6929
 BG7  C46  C  CR16  0  -0.257    1.9094   2.6958  -0.3241
 BG7  C47  C  CR16  0  -0.343    0.7676   1.9227  -0.1875
 BG7  C54  C  CT    0   1.061    4.3170   3.0127  -0.8662
 BG7  C62  C  CH2   0  -0.372    4.4552  -0.0013  -1.2822
 BG7  C66  C  C     0   0.553    6.5802  -0.2371  -0.0596
 BG7  C68  C  C1    0  -0.433    7.1418  -0.5276   1.2740
 BG7  C70  C  C     0   0.145    8.4365  -0.7255   1.5614
 BG7  C72  C  CH3   0  -0.717    9.5663  -0.7014   0.5750
 BG7  C74  C  CH3   0  -0.721    8.8502  -0.9876   2.9763
 BG7  C78  C  CH2   0  -0.461   -1.1814  -4.4315  -0.2160
 BG7  C80  C  CH2   0  -0.259   -1.5777  -5.8260  -0.6810
 BG7  C84  C  CH3   0  -0.527   -1.1493  -6.9855   1.3895
 BG7  C86  C  CH3   0  -0.519   -1.0593  -8.1543  -0.6822
 BG7  F56  F  F     0  -0.300    4.0469   4.2923  -0.5882
 BG7  F58  F  F     0  -0.310    5.3401   2.6609  -0.0769
 BG7  F60  F  F     0  -0.316    4.7782   2.9896  -2.1277
 BG7  N19  N  NT    0  -0.476   -3.5550   0.8194   1.4422
 BG7  N33  N  N     0  -0.309   -0.3887  -1.4857  -0.9007
 BG7  N34  N  NR5   0  -0.345   -1.5636  -2.0283  -0.6222
 BG7  N4   N  NH1   0  -0.595   -9.2530   2.9885  -0.9128
 BG7  N64  N  NH1   0  -0.645    5.2298  -0.2874  -0.0980
 BG7  N82  N  NT    0  -0.407   -0.8398  -6.8857  -0.0211
 BG7  O17  O  O     0  -0.495   -4.1450   2.8851   0.7672
 BG7  O76  O  O     0  -0.501    7.2499   0.0329  -1.0510
 BG7  H1   H  HCH1  0   0.220   -6.6485   3.3961   1.0656
 BG7  H2   H  HCH2  0   0.234   -5.8967   2.7283  -1.1956
 BG7  H3   H  HCH2  0   0.206   -7.0718   1.4176  -1.2146
 BG7  H4   H  HCH2  0   0.183   -7.6708   4.4060  -1.0992
 BG7  H5   H  HCH2  0   0.228   -7.9286   3.3406  -2.4784
 BG7  H6   H  HCH2  0   0.229  -10.3517   2.7853   0.8420
 BG7  H7   H  HCH2  0   0.183   -9.1410   4.0631   0.9257
 BG7  H8   H  HCH2  0   0.210   -8.5993   1.0628   0.8752
 BG7  H9   H  HCH2  0   0.226   -8.4042   2.1468   2.2482
 BG7  H10  H  HCH2  0   0.281   -6.1414   1.2537   2.3488
 BG7  H11  H  HCH2  0   0.255   -6.1301   0.4060   0.8250
 BG7  H12  H  HCH2  0   0.289   -4.8826  -0.5923   2.2552
 BG7  H13  H  HCH2  0   0.273   -3.2066  -0.7929   2.6944
 BG7  H14  H  HCH2  0   0.270   -3.7249  -2.5425   1.1023
 BG7  H15  H  HCH2  0   0.268   -4.4524  -1.4087  -0.0299
 BG7  H16  H  HCH2  0   0.262   -1.5958   1.1490   2.1230
 BG7  H17  H  HCH2  0   0.273   -2.0577   2.0144   0.6688
 BG7  H18  H  HCH2  0   0.271   -1.5639  -3.4556  -2.1116
 BG7  H19  H  HCH2  0   0.263   -2.9498  -3.4937  -1.0389
 BG7  H20  H  HCR6  0   0.260    2.0870  -1.0726  -0.9807
 BG7  H21  H  HCR6  0   0.274    1.8285   3.7583  -0.1449
 BG7  H22  H  HCR6  0   0.257   -0.1540   2.4153   0.0855
 BG7  H23  H  HCH2  0   0.266    4.1742  -0.9279  -1.7911
 BG7  H24  H  HCH2  0   0.269    5.0835   0.5479  -1.9794
 BG7  H25  H  H     0   0.248    6.4283  -0.5830   2.0897
 BG7  H26  H  HCH3  0   0.251    9.8987   0.3253   0.4061
 BG7  H27  H  HCH3  0   0.236   10.4211  -1.2532   0.9661
 BG7  H28  H  HCH3  0   0.253    9.2958  -1.1148  -0.3918
 BG7  H29  H  HCH3  0   0.250    9.2985  -1.9804   3.0614
 BG7  H30  H  HCH3  0   0.249    9.6205  -0.2764   3.2841
 BG7  H31  H  HCH3  0   0.245    8.0201  -0.9225   3.6774
 BG7  H32  H  HCH2  0   0.240   -0.0974  -4.3167  -0.2891
 BG7  H33  H  HCH2  0   0.240   -1.4556  -4.2753   0.8303
 BG7  H34  H  HCH2  0   0.190   -2.6691  -5.9528  -0.5614
 BG7  H35  H  HCH2  0   0.231   -1.3781  -5.9025  -1.7541
 BG7  H36  H  HCH3  0   0.191   -2.2137  -7.1932   1.5836
 BG7  H37  H  HCH3  0   0.234   -0.5673  -7.7924   1.8368
 BG7  H38  H  HCH3  0   0.236   -0.8875  -6.0674   1.9151
 BG7  H39  H  HCH3  0   0.232   -0.7612  -8.0901  -1.7297
 BG7  H40  H  HCH3  0   0.232   -0.4553  -8.9303  -0.2098
 BG7  H41  H  HCH3  0   0.190   -2.1092  -8.4872  -0.6522
 BG7  H42  H  HNH1  0   0.349   -9.9486   3.6033  -1.3148
 BG7  H44  H  HNH1  0   0.400    4.7289  -0.5783   0.7263

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
 BG7  F60  C54  single    1.343  0.020  1.343
 BG7  F58  C54  single    1.339  0.020  1.339
 BG7  F56  C54  single    1.337  0.020  1.337
 BG7  C54  C45  single    1.500  0.020  1.500
 BG7  C45  C46  aromatic  1.388  0.020  1.388
 BG7  C45  C44  aromatic  1.404  0.020  1.404
 BG7  C46  C47  aromatic  1.386  0.020  1.386
 BG7  C62  C44  single    1.512  0.020  1.512
 BG7  C62  N64  single    1.444  0.020  1.444
 BG7  C44  C43  aromatic  1.385  0.020  1.385
 BG7  N64  C66  single    1.352  0.020  1.352
 BG7  C47  C41  aromatic  1.390  0.020  1.390
 BG7  C43  C41  aromatic  1.397  0.020  1.397
 BG7  C66  O76  double    1.227  0.020  1.227
 BG7  C66  C68  single    1.476  0.020  1.476
 BG7  C41  C32  single    1.464  0.020  1.464
 BG7  C68  C70  double    1.341  0.020  1.341
 BG7  C74  C70  single    1.497  0.020  1.497
 BG7  C70  C72  single    1.500  0.020  1.500
 BG7  C32  N33  aromatic  1.327  0.020  1.327
 BG7  C32  C24  aromatic  1.413  0.020  1.413
 BG7  N33  N34  aromatic  1.324  0.020  1.324
 BG7  O17  C15  double    1.224  0.020  1.224
 BG7  C25  C24  single    1.499  0.020  1.499
 BG7  C25  N19  single    1.455  0.020  1.455
 BG7  C24  C23  aromatic  1.376  0.020  1.376
 BG7  C15  N19  single    1.356  0.020  1.356
 BG7  C15  C13  single    1.518  0.020  1.518
 BG7  N34  C23  aromatic  1.346  0.020  1.346
 BG7  N34  C39  single    1.447  0.020  1.447
 BG7  N19  C21  single    1.451  0.020  1.451
 BG7  C23  C22  single    1.487  0.020  1.487
 BG7  C39  C78  single    1.523  0.020  1.523
 BG7  C2   C3   single    1.522  0.020  1.522
 BG7  C2   C1   single    1.529  0.020  1.529
 BG7  C13  C1   single    1.524  0.020  1.524
 BG7  C84  N82  single    1.448  0.020  1.448
 BG7  C80  C78  single    1.523  0.020  1.523
 BG7  C80  N82  single    1.450  0.020  1.450
 BG7  C3   N4   single    1.452  0.020  1.452
 BG7  C1   C6   single    1.530  0.020  1.530
 BG7  C21  C22  single    1.528  0.020  1.528
 BG7  N82  C86  single    1.447  0.020  1.447
 BG7  N4   C5   single    1.452  0.020  1.452
 BG7  C6   C5   single    1.521  0.020  1.521
 BG7  C1   H1   single    0.970  0.020  1.090
 BG7  C2   H2   single    0.970  0.020  1.090
 BG7  C2   H3   single    0.970  0.020  1.090
 BG7  C3   H4   single    0.970  0.020  1.090
 BG7  C3   H5   single    0.970  0.020  1.090
 BG7  C5   H6   single    0.970  0.020  1.090
 BG7  C5   H7   single    0.970  0.020  1.090
 BG7  C6   H8   single    0.970  0.020  1.090
 BG7  C6   H9   single    0.970  0.020  1.090
 BG7  C13  H10  single    0.970  0.020  1.090
 BG7  C13  H11  single    0.970  0.020  1.090
 BG7  C21  H12  single    0.970  0.020  1.090
 BG7  C21  H13  single    0.970  0.020  1.090
 BG7  C22  H14  single    0.970  0.020  1.090
 BG7  C22  H15  single    0.970  0.020  1.090
 BG7  C25  H16  single    0.970  0.020  1.090
 BG7  C25  H17  single    0.970  0.020  1.090
 BG7  C39  H18  single    0.970  0.020  1.090
 BG7  C39  H19  single    0.970  0.020  1.090
 BG7  C43  H20  single    0.930  0.020  1.080
 BG7  C46  H21  single    0.930  0.020  1.080
 BG7  C47  H22  single    0.930  0.020  1.080
 BG7  C62  H23  single    0.970  0.020  1.090
 BG7  C62  H24  single    0.970  0.020  1.090
 BG7  C68  H25  single    0.930  0.020  1.080
 BG7  C72  H26  single    0.970  0.020  1.090
 BG7  C72  H27  single    0.970  0.020  1.090
 BG7  C72  H28  single    0.970  0.020  1.090
 BG7  C74  H29  single    0.970  0.020  1.090
 BG7  C74  H30  single    0.970  0.020  1.090
 BG7  C74  H31  single    0.970  0.020  1.090
 BG7  C78  H32  single    0.970  0.020  1.090
 BG7  C78  H33  single    0.970  0.020  1.090
 BG7  C80  H34  single    0.970  0.020  1.090
 BG7  C80  H35  single    0.970  0.020  1.090
 BG7  C84  H36  single    0.970  0.020  1.090
 BG7  C84  H37  single    0.970  0.020  1.090
 BG7  C84  H38  single    0.970  0.020  1.090
 BG7  C86  H39  single    0.970  0.020  1.090
 BG7  C86  H40  single    0.970  0.020  1.090
 BG7  C86  H41  single    0.970  0.020  1.090
 BG7  N4   H42  single    0.890  0.020  1.040
 BG7  N64  H44  single    0.860  0.020  1.020

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
 BG7  H1   C1   C13  108.85  3.000
 BG7  H1   C1   C6   107.88  3.000
 BG7  C13  C1   C6   110.12  3.000
 BG7  H1   C1   C2   108.42  3.000
 BG7  C6   C1   C2   109.00  3.000
 BG7  C13  C1   C2   112.46  3.000
 BG7  H3   C2   H2   107.20  3.000
 BG7  H3   C2   C3   109.01  3.000
 BG7  H2   C2   C3   109.42  3.000
 BG7  H3   C2   C1   109.11  3.000
 BG7  H2   C2   C1   110.85  3.000
 BG7  C3   C2   C1   111.15  3.000
 BG7  H5   C3   H4   106.73  3.000
 BG7  H5   C3   N4   108.88  3.000
 BG7  H4   C3   N4   112.39  3.000
 BG7  H5   C3   C2   109.88  3.000
 BG7  H4   C3   C2   108.72  3.000
 BG7  N4   C3   C2   110.17  3.000
 BG7  H7   C5   H6   106.77  3.000
 BG7  H7   C5   N4   112.40  3.000
 BG7  H6   C5   N4   108.89  3.000
 BG7  H7   C5   C6   108.58  3.000
 BG7  H6   C5   C6   110.05  3.000
 BG7  N4   C5   C6   110.09  3.000
 BG7  H9   C6   H8   107.04  3.000
 BG7  H9   C6   C5   109.49  3.000
 BG7  H8   C6   C5   109.16  3.000
 BG7  H9   C6   C1   110.36  3.000
 BG7  H8   C6   C1   109.58  3.000
 BG7  C5   C6   C1   111.10  3.000
 BG7  H11  C13  H10  105.46  3.000
 BG7  H11  C13  C15  110.58  3.000
 BG7  H10  C13  C15  107.76  3.000
 BG7  H11  C13  C1   108.90  3.000
 BG7  H10  C13  C1   109.52  3.000
 BG7  C15  C13  C1   114.24  3.000
 BG7  O17  C15  N19  121.48  3.000
 BG7  N19  C15  C13  117.18  3.000
 BG7  O17  C15  C13  121.32  3.000
 BG7  H13  C21  H12  106.38  3.000
 BG7  H13  C21  N19  108.13  3.000
 BG7  H12  C21  N19  111.05  3.000
 BG7  H13  C21  C22  109.35  3.000
 BG7  H12  C21  C22  111.04  3.000
 BG7  N19  C21  C22  110.73  3.000
 BG7  H15  C22  H14  107.21  3.000
 BG7  H15  C22  C23  111.29  3.000
 BG7  H14  C22  C23  111.83  3.000
 BG7  H15  C22  C21  110.48  3.000
 BG7  H14  C22  C21  109.59  3.000
 BG7  C23  C22  C21  106.46  3.000
 BG7  N34  C23  C24  106.93  3.000
 BG7  N34  C23  C22  127.65  3.000
 BG7  C24  C23  C22  125.37  3.000
 BG7  C32  C24  C25  133.68  3.000
 BG7  C25  C24  C23  121.88  3.000
 BG7  C32  C24  C23  104.41  3.000
 BG7  H17  C25  H16  106.94  3.000
 BG7  H17  C25  N19  107.86  3.000
 BG7  H16  C25  N19  110.04  3.000
 BG7  H17  C25  C24  112.11  3.000
 BG7  H16  C25  C24  110.91  3.000
 BG7  N19  C25  C24  108.92  3.000
 BG7  N33  C32  C41  119.38  3.000
 BG7  N33  C32  C24  110.21  3.000
 BG7  C41  C32  C24  130.40  3.000
 BG7  H19  C39  H18  106.98  3.000
 BG7  H19  C39  N34  107.72  3.000
 BG7  H18  C39  N34  107.96  3.000
 BG7  H19  C39  C78  110.74  3.000
 BG7  H18  C39  C78  110.89  3.000
 BG7  N34  C39  C78  112.34  3.000
 BG7  C47  C41  C43  117.75  3.000
 BG7  C43  C41  C32  119.97  3.000
 BG7  C47  C41  C32  122.28  3.000
 BG7  H20  C43  C44  118.33  3.000
 BG7  H20  C43  C41  119.00  3.000
 BG7  C44  C43  C41  122.66  3.000
 BG7  C62  C44  C45  124.45  3.000
 BG7  C62  C44  C43  117.04  3.000
 BG7  C45  C44  C43  118.48  3.000
 BG7  C54  C45  C46  118.97  3.000
 BG7  C46  C45  C44  119.44  3.000
 BG7  C54  C45  C44  121.57  3.000
 BG7  H21  C46  C47  118.07  3.000
 BG7  H21  C46  C45  120.86  3.000
 BG7  C47  C46  C45  121.06  3.000
 BG7  H22  C47  C46  118.27  3.000
 BG7  H22  C47  C41  121.10  3.000
 BG7  C46  C47  C41  120.62  3.000
 BG7  F60  C54  F58  106.66  3.000
 BG7  F58  C54  F56  106.45  3.000
 BG7  F60  C54  F56  106.33  3.000
 BG7  F56  C54  C45  112.36  3.000
 BG7  F58  C54  C45  112.73  3.000
 BG7  F60  C54  C45  111.86  3.000
 BG7  H24  C62  H23  106.14  3.000
 BG7  H24  C62  N64  108.42  3.000
 BG7  H23  C62  N64  110.58  3.000
 BG7  H24  C62  C44  112.61  3.000
 BG7  H23  C62  C44  108.10  3.000
 BG7  N64  C62  C44  110.89  3.000
 BG7  O76  C66  N64  122.05  3.000
 BG7  O76  C66  C68  124.46  3.000
 BG7  N64  C66  C68  113.48  3.000
 BG7  H25  C68  C70  117.80  3.000
 BG7  H25  C68  C66  116.04  3.000
 BG7  C70  C68  C66  126.17  3.000
 BG7  C74  C70  C72  114.59  3.000
 BG7  C72  C70  C68  125.73  3.000
 BG7  C74  C70  C68  119.67  3.000
 BG7  H28  C72  H27  108.79  3.000
 BG7  H28  C72  H26  107.22  3.000
 BG7  H27  C72  H26  107.02  3.000
 BG7  H28  C72  C70  113.07  3.000
 BG7  H27  C72  C70  110.28  3.000
 BG7  H26  C72  C70  110.24  3.000
 BG7  H31  C74  H30  108.50  3.000
 BG7  H31  C74  H29  108.49  3.000
 BG7  H30  C74  H29  106.27  3.000
 BG7  H31  C74  C70  112.80  3.000
 BG7  H30  C74  C70  110.31  3.000
 BG7  H29  C74  C70  110.24  3.000
 BG7  H33  C78  H32  107.34  3.000
 BG7  H33  C78  C80  110.98  3.000
 BG7  H32  C78  C80  109.51  3.000
 BG7  H33  C78  C39  108.84  3.000
 BG7  H32  C78  C39  109.63  3.000
 BG7  C80  C78  C39  110.48  3.000
 BG7  H35  C80  H34  106.16  3.000
 BG7  H35  C80  N82  107.60  3.000
 BG7  H34  C80  N82  111.68  3.000
 BG7  H35  C80  C78  108.43  3.000
 BG7  H34  C80  C78  109.21  3.000
 BG7  N82  C80  C78  113.44  3.000
 BG7  H38  C84  H37  107.29  3.000
 BG7  H38  C84  H36  107.82  3.000
 BG7  H37  C84  H36  107.68  3.000
 BG7  H38  C84  N82  111.13  3.000
 BG7  H37  C84  N82  109.66  3.000
 BG7  H36  C84  N82  113.03  3.000
 BG7  H41  C86  H40  107.51  3.000
 BG7  H41  C86  H39  107.71  3.000
 BG7  H40  C86  H39  107.84  3.000
 BG7  H41  C86  N82  113.39  3.000
 BG7  H40  C86  N82  109.98  3.000
 BG7  H39  C86  N82  110.22  3.000
 BG7  C25  N19  C21  114.64  3.000
 BG7  C21  N19  C15  124.62  3.000
 BG7  C25  N19  C15  120.17  3.000
 BG7  N34  N33  C32  106.26  3.000
 BG7  N33  N34  C39  120.11  3.000
 BG7  C39  N34  C23  127.62  3.000
 BG7  N33  N34  C23  112.17  3.000
 BG7  H42  N4   C5   109.31  3.000
 BG7  H42  N4   C3   109.43  3.000
 BG7  C5   N4   C3   111.53  3.000
 BG7  H44  N64  C66  118.96  3.000
 BG7  H44  N64  C62  117.49  3.000
 BG7  C66  N64  C62  123.50  3.000
 BG7  C86  N82  C84  110.63  3.000
 BG7  C86  N82  C80  110.82  3.000
 BG7  C84  N82  C80  112.65  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
 BG7  CONST_01  C41  C32  C24  C23   180.00   0.0  0
 BG7  CONST_02  N33  C32  C24  C23     0.00   0.0  0
 BG7  CONST_03  C32  N33  N34  C23     0.00   0.0  0
 BG7  CONST_06  N34  N33  C32  C24     0.00   0.0  0
 BG7  CONST_07  N33  N34  C23  C24     0.00   0.0  0
 BG7  CONST_08  C46  C47  C41  C32   180.00   0.0  0
 BG7  CONST_09  C44  C43  C41  C32   180.00   0.0  0
 BG7  CONST_10  N34  C23  C24  C32     0.00   0.0  0
 BG7  CONST_11  C45  C46  C47  C41     0.00   0.0  0
 BG7  CONST_12  C45  C44  C43  C41     0.00   0.0  0
 BG7  CONST_13  N34  N33  C32  C41   180.00   0.0  0
 BG7  CONST_14  C46  C45  C44  C43     0.00   0.0  0
 BG7  CONST_15  C46  C47  C41  C43     0.00   0.0  0
 BG7  CONST_17  C47  C46  C45  C44     0.00   0.0  0
 BG7  CONST_18  C47  C41  C43  C44     0.00   0.0  0
 BG7  CONST_20  C41  C32  C24  C25     0.00   0.0  0
 BG7  CONST_21  C39  N34  C23  C22     0.00   0.0  0
 BG7  CONST_22  C39  N34  C23  C24   180.00   0.0  0
 BG7  CONST_23  C39  N34  N33  C32   180.00   0.0  0
 BG7  CONST_24  C62  C44  C43  C41   180.00   0.0  0
 BG7  CONST_25  C54  C45  C44  C43   180.00   0.0  0
 BG7  CONST_26  C62  C44  C45  C46   180.00   0.0  0
 BG7  CONST_27  C54  C45  C46  C47   180.00   0.0  0
 BG7  CONST_28  H22  C47  C41  C32     0.00   0.0  0
 BG7  CONST_29  H20  C43  C41  C32     0.00   0.0  0
 BG7  CONST_30  H21  C46  C47  C41   180.00   0.0  0
 BG7  CONST_31  C25  N19  C15  C13   180.00   0.0  0
 BG7  CONST_32  C21  N19  C15  C13     0.00   0.0  0
 BG7  CONST_33  O17  C15  N19  C21   180.00   0.0  0
 BG7  CONST_34  O17  C15  N19  C25     0.00   0.0  0
 BG7  CONST_35  O76  C66  N64  C62     0.00   0.0  0
 BG7  CONST_36  C68  C66  N64  C62   180.00   0.0  0
 BG7  CONST_37  H44  N64  C66  C68     0.00   0.0  0
 BG7  Var_01    N4   C3   C2   C1    -57.20  30.0  1
 BG7  Var_02    N4   C5   C6   C1     57.48  30.0  1
 BG7  Var_03    C5   N4   C3   C2     61.04  30.0  1
 BG7  Var_04    C6   C5   N4   C3    -61.17  30.0  1
 BG7  Var_05    C24  C25  N19  C21    45.92  30.0  1
 BG7  Var_06    C24  C23  C22  C21   -16.41  30.0  1
 BG7  Var_07    C25  N19  C21  C22   -68.70  30.0  1
 BG7  Var_08    N19  C25  C24  C23   -11.08  30.0  1
 BG7  Var_09    N19  C21  C22  C23    48.45  30.0  1
 BG7  Var_10    N19  C15  C13  C1   -170.35  30.0  1
 BG7  Var_11    C78  C39  N34  C23   -99.38  30.0  2
 BG7  Var_12    N64  C62  C44  C43   -96.84  30.0  2
 BG7  Var_13    F60  C54  C45  C44    60.65  30.0  3
 BG7  Var_14    C66  N64  C62  C44  -142.18  30.0  3
 BG7  Var_15    N34  C39  C78  C80   177.47  30.0  1
 BG7  Var_16    C74  C70  C68  C66   178.91   0.0  2
 BG7  Var_17    N82  C80  C78  C39   173.00  30.0  1
 BG7  Var_18    N64  C66  C68  C70   170.33  30.0  1
 BG7  Var_19    C84  N82  C80  C78    66.91  30.0  3
 BG7  Var_20    H29  C74  C70  C68   117.44  30.0  3
 BG7  Var_21    H26  C72  C70  C68    83.97  30.0  3
 BG7  Var_22    H36  C84  N82  C80    60.03  30.0  3
 BG7  Var_23    H39  C86  N82  C80    58.08  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
 BG7  chir_01  C1  C2  C13  C6  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 BG7  plan-1  C32  0.020
 BG7  plan-1  C41  0.020
 BG7  plan-1  C43  0.020
 BG7  plan-1  C44  0.020
 BG7  plan-1  C45  0.020
 BG7  plan-1  C46  0.020
 BG7  plan-1  C47  0.020
 BG7  plan-1  C54  0.020
 BG7  plan-1  C62  0.020
 BG7  plan-1  H20  0.020
 BG7  plan-1  H21  0.020
 BG7  plan-1  H22  0.020
 BG7  plan-2  C22  0.020
 BG7  plan-2  C23  0.020
 BG7  plan-2  C24  0.020
 BG7  plan-2  C25  0.020
 BG7  plan-2  C32  0.020
 BG7  plan-2  C39  0.020
 BG7  plan-2  C41  0.020
 BG7  plan-2  N33  0.020
 BG7  plan-2  N34  0.020
 BG7  plan-3  C13  0.020
 BG7  plan-3  C15  0.020
 BG7  plan-3  C21  0.020
 BG7  plan-3  C25  0.020
 BG7  plan-3  N19  0.020
 BG7  plan-3  O17  0.020
 BG7  plan-4  C62  0.020
 BG7  plan-4  C66  0.020
 BG7  plan-4  C68  0.020
 BG7  plan-4  N64  0.020
 BG7  plan-4  O76  0.020
 BG7  plan-4  H44  0.020
 BG7  plan-5  C66  0.020
 BG7  plan-5  C68  0.020
 BG7  plan-5  C70  0.020
 BG7  plan-5  C72  0.020
 BG7  plan-5  C74  0.020
 BG7  plan-5  H25  0.020

