# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 17:30:38 2020
#   Inital geometry file: a 224 line input string
#   Ligand name: {(3S)-7-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}(piperidin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc6C[C@H](NCc6c5)C(=O)N7CCCCC7
#
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
 BHJ  BHJ  {(3S)-7-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}(piperidin-1-yl)methanone  ligand  94  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 PERFECT
;

data_comp_BHJ
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
 BHJ  C4   C   CH2   0  -0.303  -5.5430   6.4321  -0.5613
 BHJ  C5   C   CH2   0  -0.190  -6.0852   7.3796   0.4911
 BHJ  C13  C   CH2   0  -0.257  -4.8159   4.1918  -0.9820
 BHJ  C22  C   CR5   0   0.268  -3.6178  -1.3416  -0.3898
 BHJ  C1   C   CH2   0  -0.186  -4.9467   6.2378   2.1589
 BHJ  C2   C   CH2   0  -0.309  -4.3804   5.2617   1.1449
 BHJ  C23  C   CR56  0  -0.221  -5.0041  -1.5763  -0.5389
 BHJ  C31  C   C     0  -0.325  -7.5580  -1.5669  -1.6233
 BHJ  C15  C   CH2   0  -0.465  -4.8015   2.7475  -0.5010
 BHJ  C17  C   CH2   0  -0.298  -4.4910   1.8028  -1.6554
 BHJ  C24  C   CR56  0   0.446  -5.4944  -0.4188  -1.0918
 BHJ  C30  C   C     0  -0.500  -6.9039  -0.1958  -1.5001
 BHJ  C33  C   C     0  -0.358  -5.8778  -2.7468  -0.2304
 BHJ  C39  C   CR6   0   0.088  -2.5515  -2.2228   0.0937
 BHJ  C41  C   CR16  0  -0.376  -1.2210  -1.8171   0.0022
 BHJ  C42  C   CR6   0   0.010  -0.1740  -2.6279   0.4378
 BHJ  C43  C   CR6   0  -0.141  -0.4810  -3.8797   0.9862
 BHJ  C44  C   CR16  0  -0.179  -1.7933  -4.2997   1.0849
 BHJ  C45  C   CR16  0  -0.362  -2.8174  -3.4793   0.6390
 BHJ  C58  C   CH3   0  -0.801  -8.4383  -4.7460  -1.0714
 BHJ  C62  C   CSP   0   0.164   1.1723  -2.1980   0.3131
 BHJ  C64  C   CSP   0   0.142   2.3270  -1.8611   0.2102
 BHJ  C66  C   CR6   0  -0.112   3.7015  -1.5154   0.1048
 BHJ  C68  C   CR16  0  -0.337   4.1073  -0.3620  -0.5658
 BHJ  C69  C   CR6   0   0.046   5.4531  -0.0394  -0.6863
 BHJ  C70  C   CR6   0   0.094   6.4168  -0.8742  -0.1200
 BHJ  C71  C   CR16  0  -0.293   6.0083  -2.0238   0.5557
 BHJ  C72  C   CR16  0  -0.298   4.6721  -2.3503   0.6709
 BHJ  C79  C   CH2   0  -0.506   7.8829  -0.5579  -0.2460
 BHJ  C80  C   CH1   0  -0.250   8.1146   0.9015  -0.6599
 BHJ  C82  C   CH2   0  -0.365   5.8679   1.2253  -1.4038
 BHJ  C88  C   C     0   0.559   9.5784   1.0887  -1.0503
 BHJ  C94  C   CH2   0  -0.317  11.8959   1.4203  -0.3819
 BHJ  C95  C   CH2   0  -0.433  12.3231   2.8329  -0.0031
 BHJ  C96  C   CH2   0  -0.446  12.0176   3.1178   1.4641
 BHJ  C97  C   CH2   0  -0.425  10.5598   2.8096   1.7899
 BHJ  C98  C   CH2   0  -0.329  10.1955   1.3972   1.3491
 BHJ  N19  N   NR5   0  -0.345  -4.4517   0.4205  -1.2314
 BHJ  N21  N   N     0  -0.315  -3.3188  -0.1178  -0.8056
 BHJ  N3   N   NT    0  -0.427  -5.2889   5.1258   0.0197
 BHJ  N32  N   NR6   0  -0.610  -7.2750  -2.3416  -0.4126
 BHJ  N81  N   NH1   0  -0.573   7.2667   1.2880  -1.7682
 BHJ  N92  N   NT    0  -0.451  10.4889   1.2125  -0.0648
 BHJ  O54  O   OS    0  -0.661  -9.7111  -2.7322   0.0299
 BHJ  O56  O   OS    0  -0.666  -7.9777  -3.9328   1.3845
 BHJ  O6   O   O2    0  -0.485  -5.2027   7.5000   1.5847
 BHJ  O90  O   O     0  -0.500   9.8887   1.0534  -2.2348
 BHJ  S52  S   S     0   1.351  -8.4261  -3.4098   0.1029
 BHJ  CL6  CL  CL    0  -0.112   0.7877  -4.9110   1.5354
 BHJ  H1   H   HCH2  0   0.242  -6.2813   6.3343  -1.3614
 BHJ  H2   H   HCH2  0   0.196  -4.6325   6.8653  -1.0112
 BHJ  H3   H   HCH2  0   0.236  -6.2179   8.3754   0.0652
 BHJ  H4   H   HCH2  0   0.199  -7.0689   7.0232   0.8290
 BHJ  H5   H   HCH2  0   0.197  -3.8126   4.4656  -1.3531
 BHJ  H6   H   HCH2  0   0.234  -5.4912   4.2625  -1.8404
 BHJ  H7   H   HCH2  0   0.199  -5.8672   5.8183   2.5900
 BHJ  H8   H   HCH2  0   0.236  -4.2340   6.3857   2.9717
 BHJ  H9   H   HCH2  0   0.196  -3.3809   5.6012   0.8203
 BHJ  H10  H   HCH2  0   0.244  -4.2464   4.2985   1.6413
 BHJ  H11  H   H     0   0.286  -8.6321  -1.4505  -1.7415
 BHJ  H12  H   H     0   0.257  -7.1761  -2.0826  -2.5110
 BHJ  H13  H   HCH2  0   0.246  -4.0550   2.5968   0.2818
 BHJ  H14  H   HCH2  0   0.237  -5.7774   2.5004  -0.0743
 BHJ  H15  H   HCH2  0   0.260  -5.2415   1.8959  -2.4417
 BHJ  H16  H   HCH2  0   0.274  -3.5237   2.0336  -2.1005
 BHJ  H17  H   H     0   0.274  -6.9673   0.3204  -2.4602
 BHJ  H18  H   H     0   0.273  -7.4403   0.4125  -0.7675
 BHJ  H19  H   H     0   0.256  -5.6147  -3.6024  -0.8684
 BHJ  H20  H   H     0   0.282  -5.7486  -3.0561   0.8060
 BHJ  H21  H   HCR6  0   0.265  -0.9794  -0.8530  -0.4235
 BHJ  H22  H   HCR6  0   0.288  -2.0254  -5.2679   1.5065
 BHJ  H23  H   HCR6  0   0.268  -3.8281  -3.8467   0.7343
 BHJ  H24  H   HCH3  0   0.292  -7.4561  -5.2127  -1.1075
 BHJ  H25  H   HCH3  0   0.311  -9.1773  -5.4754  -0.7436
 BHJ  H26  H   HCH3  0   0.294  -8.7096  -4.3626  -2.0528
 BHJ  H27  H   HCR6  0   0.253   3.3593   0.2884  -1.0050
 BHJ  H28  H   HCR6  0   0.253   6.7543  -2.6730   0.9987
 BHJ  H29  H   HCR6  0   0.256   4.3710  -3.2483   1.1941
 BHJ  H30  H   HCH2  0   0.262   8.3904  -0.7963   0.6918
 BHJ  H31  H   HCH2  0   0.264   8.3259  -1.2141  -1.0038
 BHJ  H32  H   HCH1  0   0.268   7.8496   1.5583   0.1735
 BHJ  H33  H   HCH2  0   0.260   5.2689   1.3505  -2.3076
 BHJ  H34  H   HCH2  0   0.249   5.6316   2.0827  -0.7636
 BHJ  H36  H   HCH2  0   0.238  12.4842   0.6894   0.1824
 BHJ  H37  H   HCH2  0   0.239  13.3905   2.9505  -0.2019
 BHJ  H38  H   HCH2  0   0.225  11.7986   3.5497  -0.6421
 BHJ  H39  H   HCH2  0   0.218  12.6634   2.4952   2.0919
 BHJ  H40  H   HCH2  0   0.240  12.2514   4.1556   1.7087
 BHJ  H41  H   HCH2  0   0.241  10.3763   2.9082   2.8619
 BHJ  H42  H   HCH2  0   0.225   9.9014   3.5230   1.2845
 BHJ  H43  H   HCH2  0   0.247  10.7857   0.6692   1.9146
 BHJ  H44  H   HCH2  0   0.268   9.1540   1.1792   1.5652
 BHJ  H46  H   HNH1  0   0.347   7.4459   0.6838  -2.5610
 BHJ  H35  H   HCH2  0   0.264  12.0607   1.2254  -1.4375

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
 BHJ  O6   C1   single    1.410  0.020  1.410
 BHJ  O6   C5   single    1.410  0.020  1.410
 BHJ  C1   C2   single    1.517  0.020  1.517
 BHJ  C5   C4   single    1.516  0.020  1.516
 BHJ  C2   N3   single    1.453  0.020  1.453
 BHJ  C4   N3   single    1.452  0.020  1.452
 BHJ  N3   C13  single    1.449  0.020  1.449
 BHJ  O90  C88  double    1.225  0.020  1.225
 BHJ  C13  C15  single    1.522  0.020  1.522
 BHJ  C94  N92  single    1.457  0.020  1.457
 BHJ  C94  C95  single    1.524  0.020  1.524
 BHJ  C88  N92  single    1.348  0.020  1.348
 BHJ  C88  C80  single    1.526  0.020  1.526
 BHJ  N81  C82  single    1.447  0.020  1.447
 BHJ  N81  C80  single    1.448  0.020  1.448
 BHJ  C15  C17  single    1.524  0.020  1.524
 BHJ  N92  C98  single    1.456  0.020  1.456
 BHJ  C95  C96  single    1.526  0.020  1.526
 BHJ  C82  C69  single    1.512  0.020  1.512
 BHJ  C80  C79  single    1.535  0.020  1.535
 BHJ  C79  C70  single    1.505  0.020  1.505
 BHJ  C69  C70  aromatic  1.395  0.020  1.395
 BHJ  C69  C68  aromatic  1.389  0.020  1.389
 BHJ  C70  C71  aromatic  1.395  0.020  1.395
 BHJ  C17  N19  single    1.446  0.020  1.446
 BHJ  C96  C97  single    1.525  0.020  1.525
 BHJ  C68  C66  aromatic  1.394  0.020  1.394
 BHJ  C71  C72  aromatic  1.380  0.020  1.380
 BHJ  C98  C97  single    1.524  0.020  1.524
 BHJ  C66  C72  aromatic  1.400  0.020  1.400
 BHJ  C66  C64  single    1.421  0.020  1.421
 BHJ  N19  C24  aromatic  1.346  0.020  1.346
 BHJ  N19  N21  aromatic  1.325  0.020  1.325
 BHJ  C30  C24  single    1.484  0.020  1.484
 BHJ  C30  C31  single    1.524  0.020  1.524
 BHJ  C24  C23  aromatic  1.373  0.020  1.373
 BHJ  N21  C22  aromatic  1.327  0.020  1.327
 BHJ  C31  N32  single    1.465  0.020  1.465
 BHJ  C64  C62  triple    1.207  0.020  1.207
 BHJ  C62  C42  single    1.419  0.020  1.419
 BHJ  C41  C42  aromatic  1.394  0.020  1.394
 BHJ  C41  C39  aromatic  1.394  0.020  1.394
 BHJ  C23  C22  aromatic  1.414  0.020  1.414
 BHJ  C23  C33  single    1.493  0.020  1.493
 BHJ  C22  C39  single    1.465  0.020  1.465
 BHJ  C33  N32  single    1.466  0.020  1.466
 BHJ  C42  C43  aromatic  1.401  0.020  1.401
 BHJ  C39  C45  aromatic  1.395  0.020  1.395
 BHJ  N32  S52  single    1.653  0.020  1.653
 BHJ  C58  S52  single    1.779  0.020  1.779
 BHJ  C43  C44  aromatic  1.381  0.020  1.381
 BHJ  C43  CL6  single    1.725  0.020  1.725
 BHJ  C45  C44  aromatic  1.386  0.020  1.386
 BHJ  S52  O56  double    1.455  0.020  1.455
 BHJ  S52  O54  double    1.455  0.020  1.455
 BHJ  C4   H1   single    0.970  0.020  1.090
 BHJ  C4   H2   single    0.970  0.020  1.090
 BHJ  C5   H3   single    0.970  0.020  1.090
 BHJ  C5   H4   single    0.970  0.020  1.090
 BHJ  C13  H5   single    0.970  0.020  1.090
 BHJ  C13  H6   single    0.970  0.020  1.090
 BHJ  C1   H7   single    0.970  0.020  1.090
 BHJ  C1   H8   single    0.970  0.020  1.090
 BHJ  C2   H9   single    0.970  0.020  1.090
 BHJ  C2   H10  single    0.970  0.020  1.090
 BHJ  C31  H11  single    0.970  0.020  1.090
 BHJ  C31  H12  single    0.970  0.020  1.090
 BHJ  C15  H13  single    0.970  0.020  1.090
 BHJ  C15  H14  single    0.970  0.020  1.090
 BHJ  C17  H15  single    0.970  0.020  1.090
 BHJ  C17  H16  single    0.970  0.020  1.090
 BHJ  C30  H17  single    0.970  0.020  1.090
 BHJ  C30  H18  single    0.970  0.020  1.090
 BHJ  C33  H19  single    0.970  0.020  1.090
 BHJ  C33  H20  single    0.970  0.020  1.090
 BHJ  C41  H21  single    0.930  0.020  1.080
 BHJ  C44  H22  single    0.930  0.020  1.080
 BHJ  C45  H23  single    0.930  0.020  1.080
 BHJ  C58  H24  single    0.970  0.020  1.090
 BHJ  C58  H25  single    0.970  0.020  1.090
 BHJ  C58  H26  single    0.970  0.020  1.090
 BHJ  C68  H27  single    0.930  0.020  1.080
 BHJ  C71  H28  single    0.930  0.020  1.080
 BHJ  C72  H29  single    0.930  0.020  1.080
 BHJ  C79  H30  single    0.970  0.020  1.090
 BHJ  C79  H31  single    0.970  0.020  1.090
 BHJ  C80  H32  single    0.970  0.020  1.090
 BHJ  C82  H33  single    0.970  0.020  1.090
 BHJ  C82  H34  single    0.970  0.020  1.090
 BHJ  C94  H35  single    0.970  0.020  1.090
 BHJ  C94  H36  single    0.970  0.020  1.090
 BHJ  C95  H37  single    0.970  0.020  1.090
 BHJ  C95  H38  single    0.970  0.020  1.090
 BHJ  C96  H39  single    0.970  0.020  1.090
 BHJ  C96  H40  single    0.970  0.020  1.090
 BHJ  C97  H41  single    0.970  0.020  1.090
 BHJ  C97  H42  single    0.970  0.020  1.090
 BHJ  C98  H43  single    0.970  0.020  1.090
 BHJ  C98  H44  single    0.970  0.020  1.090
 BHJ  N81  H46  single    0.890  0.020  1.040

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
 BHJ  H2   C4   H1   107.09  3.000
 BHJ  H2   C4   N3   111.81  3.000
 BHJ  H1   C4   N3   109.30  3.000
 BHJ  H2   C4   C5   109.42  3.000
 BHJ  H1   C4   C5   108.81  3.000
 BHJ  N3   C4   C5   110.31  3.000
 BHJ  H4   C5   H3   107.87  3.000
 BHJ  H4   C5   O6   110.44  3.000
 BHJ  H3   C5   O6   107.51  3.000
 BHJ  H4   C5   C4   109.31  3.000
 BHJ  H3   C5   C4   110.05  3.000
 BHJ  O6   C5   C4   111.58  3.000
 BHJ  H6   C13  H5   106.32  3.000
 BHJ  H6   C13  N3   107.40  3.000
 BHJ  H5   C13  N3   111.66  3.000
 BHJ  H6   C13  C15  108.36  3.000
 BHJ  H5   C13  C15  109.45  3.000
 BHJ  N3   C13  C15  113.34  3.000
 BHJ  N21  C22  C39  119.61  3.000
 BHJ  C39  C22  C23  130.43  3.000
 BHJ  N21  C22  C23  109.94  3.000
 BHJ  H8   C1   H7   107.84  3.000
 BHJ  H8   C1   O6   107.49  3.000
 BHJ  H7   C1   O6   110.44  3.000
 BHJ  H8   C1   C2   109.96  3.000
 BHJ  H7   C1   C2   109.21  3.000
 BHJ  O6   C1   C2   111.81  3.000
 BHJ  H10  C2   H9   107.08  3.000
 BHJ  H10  C2   N3   110.26  3.000
 BHJ  H9   C2   N3   111.54  3.000
 BHJ  H10  C2   C1   108.04  3.000
 BHJ  H9   C2   C1   109.66  3.000
 BHJ  N3   C2   C1   110.15  3.000
 BHJ  C33  C23  C24  122.35  3.000
 BHJ  C33  C23  C22  133.01  3.000
 BHJ  C24  C23  C22  104.63  3.000
 BHJ  H12  C31  H11  107.87  3.000
 BHJ  H12  C31  N32  110.70  3.000
 BHJ  H11  C31  N32  109.72  3.000
 BHJ  H12  C31  C30  109.84  3.000
 BHJ  H11  C31  C30  109.67  3.000
 BHJ  N32  C31  C30  109.03  3.000
 BHJ  H14  C15  H13  107.41  3.000
 BHJ  H14  C15  C17  109.72  3.000
 BHJ  H13  C15  C17  108.55  3.000
 BHJ  H14  C15  C13  109.22  3.000
 BHJ  H13  C15  C13  111.34  3.000
 BHJ  C17  C15  C13  110.53  3.000
 BHJ  H16  C17  H15  107.35  3.000
 BHJ  H16  C17  N19  107.34  3.000
 BHJ  H15  C17  N19  108.15  3.000
 BHJ  H16  C17  C15  111.04  3.000
 BHJ  H15  C17  C15  110.67  3.000
 BHJ  N19  C17  C15  112.09  3.000
 BHJ  N19  C24  C30  127.84  3.000
 BHJ  C30  C24  C23  125.20  3.000
 BHJ  N19  C24  C23  106.91  3.000
 BHJ  H18  C30  H17  107.33  3.000
 BHJ  H18  C30  C24  111.43  3.000
 BHJ  H17  C30  C24  111.60  3.000
 BHJ  H18  C30  C31  110.14  3.000
 BHJ  H17  C30  C31  109.22  3.000
 BHJ  C24  C30  C31  107.13  3.000
 BHJ  H20  C33  H19  107.63  3.000
 BHJ  H20  C33  N32  108.04  3.000
 BHJ  H19  C33  N32  111.78  3.000
 BHJ  H20  C33  C23  110.48  3.000
 BHJ  H19  C33  C23  110.51  3.000
 BHJ  N32  C33  C23  108.38  3.000
 BHJ  C45  C39  C41  118.01  3.000
 BHJ  C45  C39  C22  122.13  3.000
 BHJ  C41  C39  C22  119.86  3.000
 BHJ  H21  C41  C42  118.28  3.000
 BHJ  H21  C41  C39  119.91  3.000
 BHJ  C42  C41  C39  121.81  3.000
 BHJ  C62  C42  C43  120.88  3.000
 BHJ  C43  C42  C41  118.52  3.000
 BHJ  C62  C42  C41  120.60  3.000
 BHJ  CL6  C43  C44  119.62  3.000
 BHJ  CL6  C43  C42  119.85  3.000
 BHJ  C44  C43  C42  120.52  3.000
 BHJ  H22  C44  C45  119.80  3.000
 BHJ  H22  C44  C43  120.27  3.000
 BHJ  C45  C44  C43  119.94  3.000
 BHJ  H23  C45  C44  117.52  3.000
 BHJ  H23  C45  C39  121.29  3.000
 BHJ  C44  C45  C39  121.20  3.000
 BHJ  H26  C58  H25  109.78  3.000
 BHJ  H26  C58  H24  110.27  3.000
 BHJ  H25  C58  H24  109.59  3.000
 BHJ  H26  C58  S52  109.42  3.000
 BHJ  H25  C58  S52  108.00  3.000
 BHJ  H24  C58  S52  109.75  3.000
 BHJ  C64  C62  C42  180.00  3.000
 BHJ  C66  C64  C62  180.00  3.000
 BHJ  C72  C66  C68  119.08  3.000
 BHJ  C72  C66  C64  119.70  3.000
 BHJ  C68  C66  C64  121.22  3.000
 BHJ  H27  C68  C69  119.60  3.000
 BHJ  H27  C68  C66  119.36  3.000
 BHJ  C69  C68  C66  121.05  3.000
 BHJ  C82  C69  C70  120.23  3.000
 BHJ  C70  C69  C68  119.67  3.000
 BHJ  C82  C69  C68  120.08  3.000
 BHJ  C79  C70  C71  119.94  3.000
 BHJ  C71  C70  C69  119.18  3.000
 BHJ  C79  C70  C69  120.88  3.000
 BHJ  H28  C71  C72  119.38  3.000
 BHJ  H28  C71  C70  119.36  3.000
 BHJ  C72  C71  C70  121.26  3.000
 BHJ  H29  C72  C71  120.40  3.000
 BHJ  H29  C72  C66  119.84  3.000
 BHJ  C71  C72  C66  119.76  3.000
 BHJ  H31  C79  H30  105.96  3.000
 BHJ  H31  C79  C80  108.78  3.000
 BHJ  H30  C79  C80  111.64  3.000
 BHJ  H31  C79  C70  109.02  3.000
 BHJ  H30  C79  C70  109.56  3.000
 BHJ  C80  C79  C70  111.69  3.000
 BHJ  H32  C80  N81  106.32  3.000
 BHJ  H32  C80  C88  110.71  3.000
 BHJ  N81  C80  C88  109.45  3.000
 BHJ  H32  C80  C79  109.21  3.000
 BHJ  N81  C80  C79  111.83  3.000
 BHJ  C88  C80  C79  109.30  3.000
 BHJ  H34  C82  H33  106.00  3.000
 BHJ  H34  C82  N81  108.77  3.000
 BHJ  H33  C82  N81  108.49  3.000
 BHJ  H34  C82  C69  108.54  3.000
 BHJ  H33  C82  C69  109.77  3.000
 BHJ  N81  C82  C69  114.90  3.000
 BHJ  O90  C88  N92  122.60  3.000
 BHJ  N92  C88  C80  118.17  3.000
 BHJ  O90  C88  C80  119.12  3.000
 BHJ  H36  C94  H35  107.43  3.000
 BHJ  H36  C94  N92  108.15  3.000
 BHJ  H35  C94  N92  109.42  3.000
 BHJ  H36  C94  C95  109.89  3.000
 BHJ  H35  C94  C95  111.44  3.000
 BHJ  N92  C94  C95  110.42  3.000
 BHJ  H38  C95  H37  106.96  3.000
 BHJ  H38  C95  C96  110.08  3.000
 BHJ  H37  C95  C96  110.52  3.000
 BHJ  H38  C95  C94  109.14  3.000
 BHJ  H37  C95  C94  109.19  3.000
 BHJ  C96  C95  C94  110.86  3.000
 BHJ  H40  C96  H39  106.61  3.000
 BHJ  H40  C96  C97  110.43  3.000
 BHJ  H39  C96  C97  109.04  3.000
 BHJ  H40  C96  C95  110.50  3.000
 BHJ  H39  C96  C95  109.10  3.000
 BHJ  C97  C96  C95  111.04  3.000
 BHJ  H42  C97  H41  107.06  3.000
 BHJ  H42  C97  C98  109.07  3.000
 BHJ  H41  C97  C98  109.12  3.000
 BHJ  H42  C97  C96  110.15  3.000
 BHJ  H41  C97  C96  110.61  3.000
 BHJ  C98  C97  C96  110.74  3.000
 BHJ  H44  C98  H43  106.31  3.000
 BHJ  H44  C98  N92  111.17  3.000
 BHJ  H43  C98  N92  107.98  3.000
 BHJ  H44  C98  C97  110.97  3.000
 BHJ  H43  C98  C97  109.76  3.000
 BHJ  N92  C98  C97  110.51  3.000
 BHJ  N21  N19  C24  112.08  3.000
 BHJ  N21  N19  C17  120.39  3.000
 BHJ  C24  N19  C17  127.26  3.000
 BHJ  N19  N21  C22  106.43  3.000
 BHJ  C2   N3   C13  113.06  3.000
 BHJ  C13  N3   C4   111.13  3.000
 BHJ  C2   N3   C4   109.58  3.000
 BHJ  S52  N32  C33  116.51  3.000
 BHJ  S52  N32  C31  117.71  3.000
 BHJ  C33  N32  C31  115.65  3.000
 BHJ  H46  N81  C82  110.02  3.000
 BHJ  H46  N81  C80  109.65  3.000
 BHJ  C82  N81  C80  111.21  3.000
 BHJ  C98  N92  C94  112.83  3.000
 BHJ  C98  N92  C88  125.86  3.000
 BHJ  C94  N92  C88  120.42  3.000
 BHJ  C1   O6   C5   110.67  3.000
 BHJ  O56  S52  O54  118.94  3.000
 BHJ  O54  S52  N32  107.37  3.000
 BHJ  O56  S52  N32  107.00  3.000
 BHJ  O54  S52  C58  108.10  3.000
 BHJ  O56  S52  C58  108.28  3.000
 BHJ  N32  S52  C58  106.52  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
 BHJ  CONST_01  C24  N19  N21  C22     0.00   0.0  0
 BHJ  CONST_02  N19  C24  C23  C22     0.00   0.0  0
 BHJ  CONST_03  C42  C41  C39  C22   180.00   0.0  0
 BHJ  CONST_04  C44  C45  C39  C22   180.00   0.0  0
 BHJ  CONST_05  N21  N19  C24  C23     0.00   0.0  0
 BHJ  CONST_06  N19  N21  C22  C23     0.00   0.0  0
 BHJ  CONST_07  C41  C39  C22  C23   180.00   0.0  0
 BHJ  CONST_08  C45  C39  C22  C23     0.00   0.0  0
 BHJ  CONST_09  N21  C22  C23  C24     0.00   0.0  0
 BHJ  CONST_10  C39  C22  C23  C24   180.00   0.0  0
 BHJ  CONST_11  C43  C42  C41  C39     0.00   0.0  0
 BHJ  CONST_12  N19  N21  C22  C39   180.00   0.0  0
 BHJ  CONST_13  C43  C44  C45  C39     0.00   0.0  0
 BHJ  CONST_14  C44  C43  C42  C41     0.00   0.0  0
 BHJ  CONST_15  N21  C22  C39  C41     0.00   0.0  0
 BHJ  CONST_16  C44  C45  C39  C41     0.00   0.0  0
 BHJ  CONST_17  C45  C39  C41  C42     0.00   0.0  0
 BHJ  CONST_18  C45  C44  C43  C42     0.00   0.0  0
 BHJ  CONST_19  N21  C22  C39  C45   180.00   0.0  0
 BHJ  CONST_20  C70  C69  C68  C66     0.00   0.0  0
 BHJ  CONST_21  C70  C71  C72  C66     0.00   0.0  0
 BHJ  CONST_22  C71  C70  C69  C68     0.00   0.0  0
 BHJ  CONST_23  C71  C72  C66  C68     0.00   0.0  0
 BHJ  CONST_24  C72  C71  C70  C69     0.00   0.0  0
 BHJ  CONST_25  C72  C66  C68  C69     0.00   0.0  0
 BHJ  CONST_26  C39  C22  C23  C33     0.00   0.0  0
 BHJ  CONST_27  C17  N19  N21  C22   180.00   0.0  0
 BHJ  CONST_28  C17  N19  C24  C23   180.00   0.0  0
 BHJ  CONST_29  C30  C24  N19  C17     0.00   0.0  0
 BHJ  CONST_30  C62  C42  C41  C39   180.00   0.0  0
 BHJ  CONST_31  CL6  C43  C42  C41   180.00   0.0  0
 BHJ  CONST_32  C62  C42  C43  C44   180.00   0.0  0
 BHJ  CONST_33  CL6  C43  C44  C45   180.00   0.0  0
 BHJ  CONST_34  C69  C68  C66  C64   180.00   0.0  0
 BHJ  CONST_35  C71  C72  C66  C64   180.00   0.0  0
 BHJ  CONST_36  C94  N92  C88  C80   180.00   0.0  0
 BHJ  CONST_37  C98  N92  C88  C80     0.00   0.0  0
 BHJ  CONST_38  H21  C41  C39  C22     0.00   0.0  0
 BHJ  CONST_39  H23  C45  C39  C22     0.00   0.0  0
 BHJ  CONST_40  H22  C44  C45  C39   180.00   0.0  0
 BHJ  CONST_41  H28  C71  C72  C66   180.00   0.0  0
 BHJ  CONST_42  H29  C72  C66  C68   180.00   0.0  0
 BHJ  CONST_43  H27  C68  C69  C70   180.00   0.0  0
 BHJ  CONST_44  O90  C88  N92  C94     0.00   0.0  0
 BHJ  CONST_45  O90  C88  N92  C98   180.00   0.0  0
 BHJ  Var_01    C1   C2   N3   C4     56.19  30.0  1
 BHJ  Var_02    C2   C1   O6   C5     57.19  30.0  1
 BHJ  Var_03    C2   N3   C4   C5    -56.41  30.0  1
 BHJ  Var_04    N32  C33  C23  C22   171.62  30.0  1
 BHJ  Var_05    C31  C30  C24  C23   -18.09  30.0  1
 BHJ  Var_06    C31  N32  C33  C23    44.62  30.0  1
 BHJ  Var_07    N32  C31  C30  C24    49.54  30.0  1
 BHJ  Var_08    C33  N32  C31  C30   -68.55  30.0  1
 BHJ  Var_09    N81  C82  C69  C68  -164.82  30.0  1
 BHJ  Var_10    C80  N81  C82  C69   -46.87  30.0  1
 BHJ  Var_11    C80  C79  C70  C69    16.72  30.0  1
 BHJ  Var_12    C97  C98  N92  C94    59.67  30.0  1
 BHJ  Var_13    C97  C96  C95  C94   -52.57  30.0  1
 BHJ  Var_14    C98  N92  C94  C95   -59.54  30.0  1
 BHJ  Var_15    C98  C97  C96  C95    52.56  30.0  1
 BHJ  Var_16    N92  C94  C95  C96    55.17  30.0  1
 BHJ  Var_17    N92  C98  C97  C96   -55.31  30.0  1
 BHJ  Var_18    O6   C1   C2   N3    -57.12  30.0  1
 BHJ  Var_19    O6   C5   C4   N3     57.35  30.0  1
 BHJ  Var_20    H3   C5   O6   C1   -177.95  30.0  1
 BHJ  Var_21    C15  C13  N3   C4   -168.33  30.0  3
 BHJ  Var_22    C58  S52  N32  C31    70.60  30.0  3
 BHJ  Var_23    C24  N19  C17  C15    83.97  30.0  2
 BHJ  Var_24    N19  C17  C15  C13   179.24  30.0  3
 BHJ  Var_25    N3   C13  C15  C17   171.78  30.0  1
 BHJ  Var_26    H24  C58  S52  N32    59.51  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
 BHJ  chir_01  C80  C88  N81  C79  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
 BHJ  plan-1  C22  0.020
 BHJ  plan-1  C39  0.020
 BHJ  plan-1  C41  0.020
 BHJ  plan-1  C42  0.020
 BHJ  plan-1  C43  0.020
 BHJ  plan-1  C44  0.020
 BHJ  plan-1  C45  0.020
 BHJ  plan-1  C62  0.020
 BHJ  plan-1  C64  0.020
 BHJ  plan-1  CL6  0.020
 BHJ  plan-1  H21  0.020
 BHJ  plan-1  H22  0.020
 BHJ  plan-1  H23  0.020
 BHJ  plan-2  C22  0.020
 BHJ  plan-2  C23  0.020
 BHJ  plan-2  C17  0.020
 BHJ  plan-2  C24  0.020
 BHJ  plan-2  C30  0.020
 BHJ  plan-2  C33  0.020
 BHJ  plan-2  C39  0.020
 BHJ  plan-2  N19  0.020
 BHJ  plan-2  N21  0.020
 BHJ  plan-3  C62  0.020
 BHJ  plan-3  C64  0.020
 BHJ  plan-3  C66  0.020
 BHJ  plan-3  C68  0.020
 BHJ  plan-3  C69  0.020
 BHJ  plan-3  C70  0.020
 BHJ  plan-3  C71  0.020
 BHJ  plan-3  C72  0.020
 BHJ  plan-3  C79  0.020
 BHJ  plan-3  C82  0.020
 BHJ  plan-3  H27  0.020
 BHJ  plan-3  H28  0.020
 BHJ  plan-3  H29  0.020
 BHJ  plan-4  C80  0.020
 BHJ  plan-4  C88  0.020
 BHJ  plan-4  C94  0.020
 BHJ  plan-4  C98  0.020
 BHJ  plan-4  N92  0.020
 BHJ  plan-4  O90  0.020

