# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 13:36:14 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: N-benzyl-1-{2-chloro-5-[(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]phenyl}methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc(Cl)c(CNCc6ccccc6)c5
#
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
 BJD  BJD  N-benzyl-1-{2-chloro-5-[(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]phenyl}methanamine  ligand  86  47  .  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_BJD
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
 BJD  CL9  CL  CL    0  -0.113   -8.0139  -1.4773   1.2033
 BJD  C70  C   CR6   0  -0.109   -6.3306  -1.8171   0.9915
 BJD  C69  C   CR6   0   0.204   -5.3848  -0.8114   1.1921
 BJD  C81  C   CH2   0  -0.342   -5.7761   0.5943   1.5492
 BJD  N83  N   NH1   0  -0.574   -6.4001   1.2382   0.4128
 BJD  C85  C   CH2   0  -0.320   -6.9917   2.5207   0.7332
 BJD  C87  C   CR6   0   0.089   -7.7405   3.0788  -0.4470
 BJD  C93  C   CR16  0  -0.285   -8.6455   2.2782  -1.1439
 BJD  C92  C   CR16  0  -0.242   -9.3569   2.7880  -2.2196
 BJD  C91  C   CR16  0  -0.271   -9.1710   4.1071  -2.6202
 BJD  C90  C   CR16  0  -0.241   -8.2691   4.9090  -1.9360
 BJD  C89  C   CR16  0  -0.317   -7.5575   4.3945  -0.8578
 BJD  C68  C   CR16  0  -0.374   -4.0493  -1.1410   1.0148
 BJD  C71  C   CR16  0  -0.190   -5.9601  -3.1083   0.6458
 BJD  C72  C   CR16  0  -0.320   -4.6221  -3.4173   0.4782
 BJD  C66  C   CR6   0  -0.087   -3.6500  -2.4321   0.6585
 BJD  C64  C   CSP   0   0.147   -2.2734  -2.7331   0.4775
 BJD  C62  C   CSP   0   0.175   -1.1053  -2.9923   0.3206
 BJD  C50  C   CR6   0   0.000    0.2728  -3.2706   0.1293
 BJD  C49  C   CR16  0  -0.377    1.1805  -2.2222  -0.0246
 BJD  C51  C   CR6   0  -0.134    0.7574  -4.5827   0.0915
 BJD  CL6  CL  CL    0  -0.111   -0.3352  -5.9030   0.2831
 BJD  C52  C   CR16  0  -0.182    2.1044  -4.8322  -0.0977
 BJD  C53  C   CR16  0  -0.340    2.9866  -3.7748  -0.2526
 BJD  C47  C   CR6   0   0.098    2.5393  -2.4544  -0.2162
 BJD  C22  C   CR5   0   0.256    3.4473  -1.3166  -0.3909
 BJD  N21  N   N     0  -0.306    2.9819  -0.1870  -0.9053
 BJD  C23  C   CR5   0  -0.238    4.8133  -1.1770  -0.0614
 BJD  C33  C   CH2   0  -0.391    5.8228  -2.0778   0.5797
 BJD  N32  N   N     0  -0.569    7.1661  -1.5175   0.4227
 BJD  S39  S   S     0   1.346    8.1395  -2.1717  -0.7407
 BJD  O43  O   OS    0  -0.663    9.4237  -1.4949  -0.6445
 BJD  O45  O   OS    0  -0.665    8.0855  -3.6168  -0.5758
 BJD  C41  C   CH3   0  -0.800    7.4316  -1.7934  -2.3300
 BJD  C31  C   CH2   0  -0.332    7.2682  -0.0923   0.7297
 BJD  C30  C   CH2   0  -0.548    6.4297   0.7911  -0.1966
 BJD  C24  C   CR5   0   0.453    5.1169   0.1229  -0.3971
 BJD  N19  N   NR5   0  -0.345    3.9978   0.6641  -0.9120
 BJD  C17  C   CH2   0  -0.301    3.8020   2.0195  -1.3784
 BJD  C15  C   CH2   0  -0.464    3.1196   2.8936  -0.3352
 BJD  C13  C   CH2   0  -0.257    2.9209   4.3060  -0.8667
 BJD  N2   N   NT    0  -0.426    2.1360   5.1460   0.0159
 BJD  C3   C   CH2   0  -0.303    1.7829   6.3957  -0.6338
 BJD  C4   C   CH2   0  -0.190    0.9230   7.2416   0.2842
 BJD  O5   O   O2    0  -0.485    1.5754   7.5026   1.5073
 BJD  C6   C   CH2   0  -0.186    1.9241   6.2976   2.1511
 BJD  C1   C   CH2   0  -0.310    2.8023   5.4233   1.2764
 BJD  H1   H   HCH2  0   0.245   -6.4977   0.5748   2.3706
 BJD  H2   H   HCH2  0   0.229   -4.8927   1.1284   1.9262
 BJD  H3   H   HNH1  0   0.346   -5.7153   1.3557  -0.3244
 BJD  H5   H   HCH2  0   0.240   -7.6937   2.3630   1.5592
 BJD  H6   H   HCH2  0   0.215   -6.2623   3.2621   1.0935
 BJD  H7   H   HCR6  0   0.246   -8.7853   1.2485  -0.8378
 BJD  H8   H   HCR6  0   0.252  -10.0593   2.1558  -2.7478
 BJD  H9   H   HCR6  0   0.253   -9.7242   4.5041  -3.4617
 BJD  H10  H   HCR6  0   0.253   -8.1132   5.9355  -2.2426
 BJD  H11  H   HCR6  0   0.248   -6.8491   5.0254  -0.3337
 BJD  H12  H   HCR6  0   0.267   -3.2978  -0.3741   1.1559
 BJD  H13  H   HCR6  0   0.286   -6.7128  -3.8721   0.5067
 BJD  H14  H   HCR6  0   0.271   -4.3323  -4.4230   0.2061
 BJD  H15  H   HCR6  0   0.265    0.8093  -1.2070   0.0145
 BJD  H16  H   HCR6  0   0.289    2.4680  -5.8498  -0.1359
 BJD  H17  H   HCR6  0   0.260    4.0285  -4.0024  -0.4283
 BJD  H18  H   HCH2  0   0.287    5.6282  -2.1868   1.6508
 BJD  H19  H   HCH2  0   0.270    5.8082  -3.0870   0.1728
 BJD  H20  H   HCH3  0   0.287    7.4283  -0.7175  -2.4834
 BJD  H21  H   HCH3  0   0.313    8.0509  -2.2704  -3.0882
 BJD  H22  H   HCH3  0   0.289    6.4176  -2.1828  -2.3882
 BJD  H23  H   HCH2  0   0.280    6.9123   0.0205   1.7555
 BJD  H24  H   HCH2  0   0.290    8.3107   0.2129   0.7230
 BJD  H25  H   HCH2  0   0.286    6.3139   1.7748   0.2644
 BJD  H26  H   HCH2  0   0.270    6.9357   0.9601  -1.1518
 BJD  H27  H   HCH2  0   0.267    4.7789   2.4251  -1.6434
 BJD  H28  H   HCH2  0   0.271    3.2126   1.9741  -2.2945
 BJD  H29  H   HCH2  0   0.241    2.1508   2.4624  -0.0721
 BJD  H30  H   HCH2  0   0.241    3.7305   2.8984   0.5709
 BJD  H31  H   HCH2  0   0.195    3.9040   4.7582  -1.0874
 BJD  H32  H   HCH2  0   0.234    2.3896   4.2473  -1.8219
 BJD  H34  H   HCH2  0   0.196    2.6789   6.9686  -0.9319
 BJD  H35  H   HCH2  0   0.241    1.2225   6.1824  -1.5476
 BJD  H36  H   HCH2  0   0.236    0.7057   8.2026  -0.1842
 BJD  H37  H   HCH2  0   0.199   -0.0329   6.7283   0.4617
 BJD  H38  H   HCH2  0   0.236    2.4535   6.5581   3.0688
 BJD  H39  H   HCH2  0   0.200    1.0203   5.7374   2.4305
 BJD  H40  H   HCH2  0   0.245    2.9946   4.4920   1.8126
 BJD  H41  H   HCH2  0   0.196    3.7794   5.9137   1.1194

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
 BJD  O5   C6   single    1.410  0.020  1.410
 BJD  O5   C4   single    1.411  0.020  1.411
 BJD  C6   C1   single    1.517  0.020  1.517
 BJD  C4   C3   single    1.516  0.020  1.516
 BJD  C1   N2   single    1.453  0.020  1.453
 BJD  C3   N2   single    1.452  0.020  1.452
 BJD  N2   C13  single    1.449  0.020  1.449
 BJD  C13  C15  single    1.522  0.020  1.522
 BJD  C15  C17  single    1.523  0.020  1.523
 BJD  C17  N19  single    1.447  0.020  1.447
 BJD  CL9  C70  single    1.730  0.020  1.730
 BJD  N19  N21  aromatic  1.325  0.020  1.325
 BJD  N19  C24  aromatic  1.346  0.020  1.346
 BJD  C81  C69  single    1.502  0.020  1.502
 BJD  C81  N83  single    1.448  0.020  1.448
 BJD  C70  C69  aromatic  1.395  0.020  1.395
 BJD  C70  C71  aromatic  1.387  0.020  1.387
 BJD  N21  C22  aromatic  1.326  0.020  1.326
 BJD  C30  C24  single    1.487  0.020  1.487
 BJD  C30  C31  single    1.530  0.020  1.530
 BJD  C69  C68  aromatic  1.387  0.020  1.387
 BJD  C24  C23  aromatic  1.376  0.020  1.376
 BJD  C71  C72  aromatic  1.383  0.020  1.383
 BJD  C68  C66  aromatic  1.398  0.020  1.398
 BJD  C72  C66  aromatic  1.396  0.020  1.396
 BJD  C66  C64  single    1.421  0.020  1.421
 BJD  C31  N32  single    1.461  0.020  1.461
 BJD  C22  C23  aromatic  1.412  0.020  1.412
 BJD  C22  C47  single    1.466  0.020  1.466
 BJD  C64  C62  triple    1.207  0.020  1.207
 BJD  C23  C33  single    1.497  0.020  1.497
 BJD  C49  C47  aromatic  1.392  0.020  1.392
 BJD  C49  C50  aromatic  1.395  0.020  1.395
 BJD  C62  C50  single    1.419  0.020  1.419
 BJD  C47  C53  aromatic  1.395  0.020  1.395
 BJD  C50  C51  aromatic  1.399  0.020  1.399
 BJD  C33  N32  single    1.464  0.020  1.464
 BJD  N83  C85  single    1.448  0.020  1.448
 BJD  C53  C52  aromatic  1.386  0.020  1.386
 BJD  C51  C52  aromatic  1.383  0.020  1.383
 BJD  C51  CL6  single    1.724  0.020  1.724
 BJD  N32  S39  single    1.652  0.020  1.652
 BJD  C41  S39  single    1.780  0.020  1.780
 BJD  C85  C87  single    1.505  0.020  1.505
 BJD  S39  O43  double    1.455  0.020  1.455
 BJD  S39  O45  double    1.455  0.020  1.455
 BJD  C87  C93  aromatic  1.395  0.020  1.395
 BJD  C87  C89  aromatic  1.390  0.020  1.390
 BJD  C93  C92  aromatic  1.387  0.020  1.387
 BJD  C89  C90  aromatic  1.391  0.020  1.391
 BJD  C92  C91  aromatic  1.391  0.020  1.391
 BJD  C90  C91  aromatic  1.387  0.020  1.387
 BJD  C81  H1   single    0.970  0.020  1.090
 BJD  C81  H2   single    0.970  0.020  1.090
 BJD  N83  H3   single    0.890  0.020  1.040
 BJD  C85  H5   single    0.970  0.020  1.090
 BJD  C85  H6   single    0.970  0.020  1.090
 BJD  C93  H7   single    0.930  0.020  1.080
 BJD  C92  H8   single    0.930  0.020  1.080
 BJD  C91  H9   single    0.930  0.020  1.080
 BJD  C90  H10  single    0.930  0.020  1.080
 BJD  C89  H11  single    0.930  0.020  1.080
 BJD  C68  H12  single    0.930  0.020  1.080
 BJD  C71  H13  single    0.930  0.020  1.080
 BJD  C72  H14  single    0.930  0.020  1.080
 BJD  C49  H15  single    0.930  0.020  1.080
 BJD  C52  H16  single    0.930  0.020  1.080
 BJD  C53  H17  single    0.930  0.020  1.080
 BJD  C33  H18  single    0.970  0.020  1.090
 BJD  C33  H19  single    0.970  0.020  1.090
 BJD  C41  H20  single    0.970  0.020  1.090
 BJD  C41  H21  single    0.970  0.020  1.090
 BJD  C41  H22  single    0.970  0.020  1.090
 BJD  C31  H23  single    0.970  0.020  1.090
 BJD  C31  H24  single    0.970  0.020  1.090
 BJD  C30  H25  single    0.970  0.020  1.090
 BJD  C30  H26  single    0.970  0.020  1.090
 BJD  C17  H27  single    0.970  0.020  1.090
 BJD  C17  H28  single    0.970  0.020  1.090
 BJD  C15  H29  single    0.970  0.020  1.090
 BJD  C15  H30  single    0.970  0.020  1.090
 BJD  C13  H31  single    0.970  0.020  1.090
 BJD  C13  H32  single    0.970  0.020  1.090
 BJD  C3   H34  single    0.970  0.020  1.090
 BJD  C3   H35  single    0.970  0.020  1.090
 BJD  C4   H36  single    0.970  0.020  1.090
 BJD  C4   H37  single    0.970  0.020  1.090
 BJD  C6   H38  single    0.970  0.020  1.090
 BJD  C6   H39  single    0.970  0.020  1.090
 BJD  C1   H40  single    0.970  0.020  1.090
 BJD  C1   H41  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
 BJD  C71  C70  C69  121.72  3.000
 BJD  C71  C70  CL9  118.24  3.000
 BJD  C69  C70  CL9  120.02  3.000
 BJD  C68  C69  C81  120.24  3.000
 BJD  C68  C69  C70  117.59  3.000
 BJD  C81  C69  C70  122.15  3.000
 BJD  H2   C81  H1   106.34  3.000
 BJD  H2   C81  N83  113.55  3.000
 BJD  H1   C81  N83  108.25  3.000
 BJD  H2   C81  C69  109.08  3.000
 BJD  H1   C81  C69  109.50  3.000
 BJD  N83  C81  C69  109.99  3.000
 BJD  H3   N83  C85  109.54  3.000
 BJD  H3   N83  C81  109.37  3.000
 BJD  C85  N83  C81  113.35  3.000
 BJD  H6   C85  H5   105.95  3.000
 BJD  H6   C85  C87  109.67  3.000
 BJD  H5   C85  C87  109.02  3.000
 BJD  H6   C85  N83  113.46  3.000
 BJD  H5   C85  N83  107.53  3.000
 BJD  C87  C85  N83  110.98  3.000
 BJD  C89  C87  C93  118.74  3.000
 BJD  C89  C87  C85  121.14  3.000
 BJD  C93  C87  C85  120.12  3.000
 BJD  H7   C93  C92  120.16  3.000
 BJD  H7   C93  C87  119.21  3.000
 BJD  C92  C93  C87  120.63  3.000
 BJD  H8   C92  C91  120.00  3.000
 BJD  H8   C92  C93  119.77  3.000
 BJD  C91  C92  C93  120.22  3.000
 BJD  H9   C91  C90  120.23  3.000
 BJD  H9   C91  C92  120.23  3.000
 BJD  C90  C91  C92  119.54  3.000
 BJD  H10  C90  C89  119.78  3.000
 BJD  H10  C90  C91  120.14  3.000
 BJD  C89  C90  C91  120.08  3.000
 BJD  H11  C89  C90  119.61  3.000
 BJD  H11  C89  C87  119.60  3.000
 BJD  C90  C89  C87  120.79  3.000
 BJD  H12  C68  C66  119.29  3.000
 BJD  H12  C68  C69  118.89  3.000
 BJD  C66  C68  C69  121.82  3.000
 BJD  H13  C71  C72  119.99  3.000
 BJD  H13  C71  C70  120.25  3.000
 BJD  C72  C71  C70  119.76  3.000
 BJD  H14  C72  C66  120.15  3.000
 BJD  H14  C72  C71  119.83  3.000
 BJD  C66  C72  C71  120.02  3.000
 BJD  C64  C66  C72  120.59  3.000
 BJD  C64  C66  C68  120.33  3.000
 BJD  C72  C66  C68  119.08  3.000
 BJD  C62  C64  C66  180.00  3.000
 BJD  C50  C62  C64  180.00  3.000
 BJD  C51  C50  C49  118.45  3.000
 BJD  C51  C50  C62  121.59  3.000
 BJD  C49  C50  C62  119.96  3.000
 BJD  H15  C49  C47  119.77  3.000
 BJD  H15  C49  C50  118.56  3.000
 BJD  C47  C49  C50  121.67  3.000
 BJD  C52  C51  CL6  119.62  3.000
 BJD  CL6  C51  C50  119.71  3.000
 BJD  C52  C51  C50  120.67  3.000
 BJD  H16  C52  C53  120.01  3.000
 BJD  H16  C52  C51  120.14  3.000
 BJD  C53  C52  C51  119.85  3.000
 BJD  H17  C53  C47  120.85  3.000
 BJD  H17  C53  C52  118.11  3.000
 BJD  C47  C53  C52  121.02  3.000
 BJD  C22  C47  C53  122.21  3.000
 BJD  C53  C47  C49  118.34  3.000
 BJD  C22  C47  C49  119.45  3.000
 BJD  C23  C22  N21  110.24  3.000
 BJD  C23  C22  C47  130.39  3.000
 BJD  N21  C22  C47  119.34  3.000
 BJD  N19  N21  C22  106.26  3.000
 BJD  C24  C23  C33  121.59  3.000
 BJD  C33  C23  C22  133.84  3.000
 BJD  C24  C23  C22  104.47  3.000
 BJD  H19  C33  H18  105.74  3.000
 BJD  H19  C33  N32  109.10  3.000
 BJD  H18  C33  N32  107.84  3.000
 BJD  H19  C33  C23  112.88  3.000
 BJD  H18  C33  C23  111.05  3.000
 BJD  N32  C33  C23  110.03  3.000
 BJD  C31  N32  S39  119.54  3.000
 BJD  S39  N32  C33  117.69  3.000
 BJD  C31  N32  C33  114.51  3.000
 BJD  C41  S39  O45  107.29  3.000
 BJD  O45  S39  O43  119.15  3.000
 BJD  C41  S39  O43  108.13  3.000
 BJD  O45  S39  N32  106.95  3.000
 BJD  O43  S39  N32  106.82  3.000
 BJD  C41  S39  N32  108.07  3.000
 BJD  H22  C41  H21  109.64  3.000
 BJD  H22  C41  H20  110.11  3.000
 BJD  H21  C41  H20  109.70  3.000
 BJD  H22  C41  S39  110.02  3.000
 BJD  H21  C41  S39  107.60  3.000
 BJD  H20  C41  S39  109.73  3.000
 BJD  H24  C31  H23  106.83  3.000
 BJD  H24  C31  C30  111.09  3.000
 BJD  H23  C31  C30  109.30  3.000
 BJD  H24  C31  N32  109.86  3.000
 BJD  H23  C31  N32  105.99  3.000
 BJD  C30  C31  N32  113.43  3.000
 BJD  H26  C30  H25  106.16  3.000
 BJD  H26  C30  C24  111.10  3.000
 BJD  H25  C30  C24  111.59  3.000
 BJD  H26  C30  C31  111.37  3.000
 BJD  H25  C30  C31  108.82  3.000
 BJD  C24  C30  C31  107.81  3.000
 BJD  N19  C24  C30  127.25  3.000
 BJD  C30  C24  C23  125.90  3.000
 BJD  N19  C24  C23  106.84  3.000
 BJD  C17  N19  C24  127.79  3.000
 BJD  C24  N19  N21  112.17  3.000
 BJD  C17  N19  N21  119.97  3.000
 BJD  H28  C17  H27  107.19  3.000
 BJD  H28  C17  C15  110.94  3.000
 BJD  H27  C17  C15  110.76  3.000
 BJD  H28  C17  N19  107.76  3.000
 BJD  H27  C17  N19  107.79  3.000
 BJD  C15  C17  N19  112.19  3.000
 BJD  H30  C15  H29  107.33  3.000
 BJD  H30  C15  C13  111.01  3.000
 BJD  H29  C15  C13  109.54  3.000
 BJD  H30  C15  C17  108.67  3.000
 BJD  H29  C15  C17  109.62  3.000
 BJD  C13  C15  C17  110.61  3.000
 BJD  H32  C13  H31  106.24  3.000
 BJD  H32  C13  N2   107.43  3.000
 BJD  H31  C13  N2   111.50  3.000
 BJD  H32  C13  C15  108.57  3.000
 BJD  H31  C13  C15  109.48  3.000
 BJD  N2   C13  C15  113.32  3.000
 BJD  C1   N2   C3   109.61  3.000
 BJD  C3   N2   C13  110.98  3.000
 BJD  C1   N2   C13  113.00  3.000
 BJD  H35  C3   H34  106.95  3.000
 BJD  H35  C3   C4   108.93  3.000
 BJD  H34  C3   C4   109.53  3.000
 BJD  H35  C3   N2   109.31  3.000
 BJD  H34  C3   N2   111.71  3.000
 BJD  C4   C3   N2   110.31  3.000
 BJD  H37  C4   H36  107.90  3.000
 BJD  H37  C4   O5   110.40  3.000
 BJD  H36  C4   O5   107.54  3.000
 BJD  H37  C4   C3   109.30  3.000
 BJD  H36  C4   C3   110.15  3.000
 BJD  O5   C4   C3   111.47  3.000
 BJD  C6   O5   C4   110.62  3.000
 BJD  H39  C6   H38  107.87  3.000
 BJD  H39  C6   C1   109.20  3.000
 BJD  H38  C6   C1   109.98  3.000
 BJD  H39  C6   O5   110.37  3.000
 BJD  H38  C6   O5   107.46  3.000
 BJD  C1   C6   O5   111.87  3.000
 BJD  H41  C1   H40  107.02  3.000
 BJD  H41  C1   C6   109.77  3.000
 BJD  H40  C1   C6   108.09  3.000
 BJD  H41  C1   N2   111.54  3.000
 BJD  H40  C1   N2   110.13  3.000
 BJD  C6   C1   N2   110.17  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
 BJD  CONST_01  C66  C68  C69  C70     0.00   0.0  0
 BJD  CONST_02  C66  C72  C71  C70     0.00   0.0  0
 BJD  CONST_03  C72  C71  C70  C69     0.00   0.0  0
 BJD  CONST_04  C72  C66  C68  C69     0.00   0.0  0
 BJD  CONST_05  C91  C92  C93  C87     0.00   0.0  0
 BJD  CONST_06  C91  C90  C89  C87     0.00   0.0  0
 BJD  CONST_07  C90  C89  C87  C93     0.00   0.0  0
 BJD  CONST_08  C90  C91  C92  C93     0.00   0.0  0
 BJD  CONST_09  C89  C87  C93  C92     0.00   0.0  0
 BJD  CONST_10  C89  C90  C91  C92     0.00   0.0  0
 BJD  CONST_11  C71  C70  C69  C68     0.00   0.0  0
 BJD  CONST_12  C71  C72  C66  C68     0.00   0.0  0
 BJD  CONST_13  C22  C47  C49  C50   180.00   0.0  0
 BJD  CONST_14  C53  C47  C49  C50     0.00   0.0  0
 BJD  CONST_15  C53  C52  C51  C50     0.00   0.0  0
 BJD  CONST_18  C52  C53  C47  C49     0.00   0.0  0
 BJD  CONST_19  C52  C51  C50  C49     0.00   0.0  0
 BJD  CONST_20  C47  C49  C50  C51     0.00   0.0  0
 BJD  CONST_21  C47  C53  C52  C51     0.00   0.0  0
 BJD  CONST_22  C22  C47  C53  C52   180.00   0.0  0
 BJD  CONST_25  N19  N21  C22  C47   180.00   0.0  0
 BJD  CONST_26  C24  C23  C22  C47   180.00   0.0  0
 BJD  CONST_27  C24  N19  N21  C22     0.00   0.0  0
 BJD  CONST_28  N19  C24  C23  C22     0.00   0.0  0
 BJD  CONST_29  C23  C24  N19  N21     0.00   0.0  0
 BJD  CONST_30  C24  C23  C22  N21     0.00   0.0  0
 BJD  CONST_31  N19  N21  C22  C23     0.00   0.0  0
 BJD  CONST_32  C33  C23  C22  C47     0.00   0.0  0
 BJD  CONST_33  C68  C69  C70  CL9   180.00   0.0  0
 BJD  CONST_34  C72  C71  C70  CL9   180.00   0.0  0
 BJD  CONST_35  C64  C66  C68  C69   180.00   0.0  0
 BJD  CONST_36  C71  C70  C69  C81   180.00   0.0  0
 BJD  CONST_37  C66  C68  C69  C81   180.00   0.0  0
 BJD  CONST_38  C92  C93  C87  C85   180.00   0.0  0
 BJD  CONST_39  C90  C89  C87  C85   180.00   0.0  0
 BJD  CONST_40  C64  C66  C72  C71   180.00   0.0  0
 BJD  CONST_41  C47  C49  C50  C62   180.00   0.0  0
 BJD  CONST_42  C52  C51  C50  C62   180.00   0.0  0
 BJD  CONST_43  CL6  C51  C50  C49   180.00   0.0  0
 BJD  CONST_44  C53  C52  C51  CL6   180.00   0.0  0
 BJD  CONST_45  C17  N19  N21  C22   180.00   0.0  0
 BJD  CONST_46  C17  N19  C24  C23   180.00   0.0  0
 BJD  CONST_47  C17  N19  C24  C30     0.00   0.0  0
 BJD  CONST_48  H12  C68  C69  C70   180.00   0.0  0
 BJD  CONST_49  H14  C72  C71  C70   180.00   0.0  0
 BJD  CONST_50  H13  C71  C70  C69   180.00   0.0  0
 BJD  CONST_51  H8   C92  C93  C87   180.00   0.0  0
 BJD  CONST_52  H10  C90  C89  C87   180.00   0.0  0
 BJD  CONST_53  H11  C89  C87  C93   180.00   0.0  0
 BJD  CONST_54  H9   C91  C92  C93   180.00   0.0  0
 BJD  CONST_55  H7   C93  C92  C91   180.00   0.0  0
 BJD  CONST_56  H16  C52  C51  C50   180.00   0.0  0
 BJD  CONST_57  H17  C53  C47  C49   180.00   0.0  0
 BJD  CONST_58  H15  C49  C50  C51   180.00   0.0  0
 BJD  Var_01    N32  C33  C23  C22   168.16  30.0  1
 BJD  Var_02    C31  C30  C24  C23   -13.00  30.0  1
 BJD  Var_03    C31  N32  C33  C23    46.20  30.0  1
 BJD  Var_04    C30  C31  N32  C33   -62.79  30.0  1
 BJD  Var_05    C24  C30  C31  N32    41.92  30.0  1
 BJD  Var_06    O5   C6   C1   N2    -56.95  30.0  1
 BJD  Var_07    O5   C4   C3   N2     57.55  30.0  1
 BJD  Var_08    C6   C1   N2   C3     55.99  30.0  1
 BJD  Var_09    C1   C6   O5   C4     57.23  30.0  1
 BJD  Var_10    C1   N2   C3   C4    -56.44  30.0  1
 BJD  Var_11    N83  C81  C69  C70   -70.44  30.0  2
 BJD  Var_12    C93  C87  C85  N83    48.66  30.0  2
 BJD  Var_13    C15  C17  N19  N21    77.99  30.0  2
 BJD  Var_14    C41  S39  N32  C33    66.78  30.0  3
 BJD  Var_15    C85  N83  C81  C69   170.99  30.0  3
 BJD  Var_16    C87  C85  N83  C81  -174.39  30.0  3
 BJD  Var_17    C13  C15  C17  N19  -179.51  30.0  2
 BJD  Var_18    N2   C13  C15  C17   173.14  30.0  1
 BJD  Var_19    H20  C41  S39  N32    63.51  30.0  3

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
 BJD  plan-1  CL9  0.020
 BJD  plan-1  C70  0.020
 BJD  plan-1  C69  0.020
 BJD  plan-1  C81  0.020
 BJD  plan-1  C68  0.020
 BJD  plan-1  C71  0.020
 BJD  plan-1  C72  0.020
 BJD  plan-1  C66  0.020
 BJD  plan-1  C64  0.020
 BJD  plan-1  C62  0.020
 BJD  plan-1  H12  0.020
 BJD  plan-1  H13  0.020
 BJD  plan-1  H14  0.020
 BJD  plan-2  C85  0.020
 BJD  plan-2  C87  0.020
 BJD  plan-2  C93  0.020
 BJD  plan-2  C92  0.020
 BJD  plan-2  C91  0.020
 BJD  plan-2  C90  0.020
 BJD  plan-2  C89  0.020
 BJD  plan-2  H7   0.020
 BJD  plan-2  H8   0.020
 BJD  plan-2  H9   0.020
 BJD  plan-2  H10  0.020
 BJD  plan-2  H11  0.020
 BJD  plan-3  C47  0.020
 BJD  plan-3  C22  0.020
 BJD  plan-3  N21  0.020
 BJD  plan-3  C23  0.020
 BJD  plan-3  C33  0.020
 BJD  plan-3  C30  0.020
 BJD  plan-3  C24  0.020
 BJD  plan-3  N19  0.020
 BJD  plan-3  C17  0.020
 BJD  plan-4  C64  0.020
 BJD  plan-4  C62  0.020
 BJD  plan-4  C50  0.020
 BJD  plan-4  C49  0.020
 BJD  plan-4  C51  0.020
 BJD  plan-4  CL6  0.020
 BJD  plan-4  C52  0.020
 BJD  plan-4  C53  0.020
 BJD  plan-4  C47  0.020
 BJD  plan-4  C22  0.020
 BJD  plan-4  H15  0.020
 BJD  plan-4  H16  0.020
 BJD  plan-4  H17  0.020

