# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 17:19:08 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N1CCC(CC1)CN([C@@H]2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)[S](=O)(=O)c5ccccn5
#
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
 PB9  PB9  'methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate'  ligand  73  40  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PB9
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
 PB9  C1    C  CR16  0  -0.245   1.0364  -5.1625   0.3774
 PB9  C2    C  CR16  0  -0.343   1.6573  -4.1225  -0.2763
 PB9  C3    C  CR6   0   0.423   1.1283  -2.8157  -0.2549
 PB9  C4    C  CR6   0   0.057  -0.0681  -2.6029   0.4727
 PB9  C5    C  CR16  0  -0.318  -0.6693  -3.6528   1.1334
 PB9  C6    C  CR6   0  -0.015  -0.1400  -4.9440   1.0933
 PB9  N10   N  NT    0  -0.542   1.7492  -1.7677  -0.8758
 PB9  C11   C  CH2   0  -0.261   1.1902  -0.4293  -0.8550
 PB9  C12   C  CH1   0  -0.151   0.3928  -0.1808   0.4205
 PB9  C13   C  CH2   0  -0.488  -0.6892  -1.2375   0.5367
 PB9  C18   C  CSP   0   0.037  -0.7829  -6.0089   1.7775
 PB9  N19   N  NS    0  -0.272  -1.3075  -6.8753   2.3314
 PB9  N20   N  N     0  -0.593  -0.1506   1.1768   0.4984
 PB9  S22   S  S     0   1.380   0.6554   2.2283   1.4739
 PB9  C23   C  CR6   0  -0.011   2.2875   2.3794   0.7588
 PB9  O24   O  OS    0  -0.641   0.0022   3.5203   1.3681
 PB9  O25   O  OS    0  -0.646   0.8188   1.6126   2.7812
 PB9  N26   N  N     0  -0.379   2.2939   2.9497  -0.4324
 PB9  C27   C  CR16  0  -0.070   3.4623   3.0673  -1.0442
 PB9  C28   C  CR16  0  -0.278   4.6544   2.6237  -0.4823
 PB9  C29   C  CR16  0  -0.146   4.6224   2.0366   0.7697
 PB9  C30   C  CR16  0  -0.282   3.4019   1.9016   1.4209
 PB9  C35   C  CH2   0  -0.298  -0.9958   1.7084  -0.5782
 PB9  C36   C  CH1   0  -0.251  -2.3795   2.1830  -0.1414
 PB9  C39   C  CH2   0  -0.426  -3.1299   2.7247  -1.3584
 PB9  C40   C  CH2   0  -0.318  -4.5351   3.1767  -0.9785
 PB9  N41   N  NT    0  -0.477  -5.2613   2.0997  -0.3283
 PB9  C42   C  CH2   0  -0.316  -4.6042   1.6082   0.8721
 PB9  C43   C  CH2   0  -0.423  -3.2052   1.0996   0.5475
 PB9  C53   C  C     0   0.756  -6.2335   1.4426  -0.9944
 PB9  O54   O  O2    0  -0.480  -6.6858   0.3802  -0.3216
 PB9  O55   O  O     0  -0.532  -6.6811   1.7753  -2.0765
 PB9  C56   C  CH3   0  -0.411  -7.7515  -0.3514  -0.9152
 PB9  C60   C  CH2   0  -0.408   2.7674  -1.9450  -1.8955
 PB9  C61   C  CR5   0   0.296   4.0428  -1.2206  -1.6300
 PB9  C64   C  CR15  0  -0.240   4.7626  -0.3943  -2.4498
 PB9  N65   N  N     0  -0.443   5.9471  -0.0523  -1.8692
 PB9  C66   C  CR15  0   0.081   5.9392  -0.6493  -0.7057
 PB9  N67   N  NR5   0  -0.437   4.8158  -1.3714  -0.5080
 PB9  C68   C  CH3   0  -0.530   4.4928  -2.1119   0.6901
 PB9  H1    H  HCR6  0   0.276   1.4753  -6.1502   0.3355
 PB9  H2    H  HCR6  0   0.272   2.5761  -4.3475  -0.7971
 PB9  H5    H  HCR6  0   0.270  -1.5781  -3.4638   1.6914
 PB9  H111  H  HCH2  0   0.267   2.0203   0.2762  -0.9243
 PB9  H112  H  HCH2  0   0.250   0.5639  -0.2710  -1.7415
 PB9  H12   H  HCH1  0   0.289   1.0700  -0.3141   1.2677
 PB9  H131  H  HCH2  0   0.262  -1.4132  -1.1204  -0.2752
 PB9  H132  H  HCH2  0   0.276  -1.2371  -1.1162   1.4718
 PB9  H27   H  HCR6  0   0.283   3.4542   3.5342  -2.0215
 PB9  H28   H  HCR6  0   0.282   5.5812   2.7310  -1.0260
 PB9  H29   H  HCR6  0   0.291   5.5311   1.6885   1.2411
 PB9  H30   H  HCR6  0   0.299   3.3345   1.4454   2.3978
 PB9  H351  H  HCH2  0   0.269  -0.4791   2.5118  -1.1086
 PB9  H352  H  HCH2  0   0.259  -1.1209   0.9063  -1.3082
 PB9  H36   H  HCH1  0   0.241  -2.2599   3.0089   0.5656
 PB9  H391  H  HCH2  0   0.243  -2.5872   3.5687  -1.7923
 PB9  H392  H  HCH2  0   0.226  -3.1981   1.9540  -2.1344
 PB9  H401  H  HCH2  0   0.241  -4.4758   4.0167  -0.2792
 PB9  H402  H  HCH2  0   0.266  -5.0856   3.5188  -1.8503
 PB9  H421  H  HCH2  0   0.240  -4.5330   2.4409   1.5787
 PB9  H422  H  HCH2  0   0.272  -5.1999   0.8372   1.3499
 PB9  H431  H  HCH2  0   0.221  -3.2816   0.2156  -0.0944
 PB9  H432  H  HCH2  0   0.243  -2.7213   0.7828   1.4739
 PB9  H561  H  HCH3  0   0.233  -7.4696  -0.7679  -1.8823
 PB9  H562  H  HCH3  0   0.246  -7.9690  -1.1656  -0.2293
 PB9  H563  H  HCH3  0   0.232  -8.6456   0.2602  -1.0361
 PB9  H601  H  HCH2  0   0.290   2.9641  -3.0039  -2.0466
 PB9  H602  H  HCH2  0   0.283   2.3810  -1.5844  -2.8554
 PB9  H64   H  HCR5  0   0.255   4.4813  -0.0485  -3.4336
 PB9  H66   H  HCR5  0   0.282   6.7192  -0.5975   0.0400
 PB9  H681  H  HCH3  0   0.258   4.2166  -3.1368   0.4513
 PB9  H682  H  HCH3  0   0.273   5.3671  -2.1344   1.3348
 PB9  H683  H  HCH3  0   0.254   3.6723  -1.6444   1.2323

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
 PB9  C56  O54   single    1.422  0.020  1.422
 PB9  O54  C53   single    1.336  0.020  1.336
 PB9  C53  O55   double    1.217  0.020  1.217
 PB9  C53  N41   single    1.349  0.020  1.349
 PB9  C42  N41   single    1.454  0.020  1.454
 PB9  C42  C43   single    1.524  0.020  1.524
 PB9  N41  C40   single    1.453  0.020  1.453
 PB9  C43  C36   single    1.527  0.020  1.527
 PB9  C40  C39   single    1.524  0.020  1.524
 PB9  C36  C35   single    1.527  0.020  1.527
 PB9  C36  C39   single    1.529  0.020  1.529
 PB9  C35  N20   single    1.468  0.020  1.468
 PB9  O24  S22   double    1.452  0.020  1.452
 PB9  N20  S22   single    1.645  0.020  1.645
 PB9  N20  C12   single    1.464  0.020  1.464
 PB9  C30  C29   aromatic  1.390  0.020  1.390
 PB9  C30  C23   aromatic  1.381  0.020  1.381
 PB9  S22  C23   single    1.788  0.020  1.788
 PB9  S22  O25   double    1.454  0.020  1.454
 PB9  C29  C28   aromatic  1.383  0.020  1.383
 PB9  C12  C11   single    1.525  0.020  1.525
 PB9  C12  C13   single    1.517  0.020  1.517
 PB9  C23  N26   aromatic  1.321  0.020  1.321
 PB9  C11  N10   single    1.451  0.020  1.451
 PB9  C13  C4    single    1.501  0.020  1.501
 PB9  C28  C27   aromatic  1.391  0.020  1.391
 PB9  N26  C27   aromatic  1.324  0.020  1.324
 PB9  N10  C60   single    1.452  0.020  1.452
 PB9  N10  C3    single    1.367  0.020  1.367
 PB9  C4   C3    aromatic  1.416  0.020  1.416
 PB9  C4   C5    aromatic  1.378  0.020  1.378
 PB9  C60  C61   single    1.491  0.020  1.491
 PB9  C3   C2    aromatic  1.410  0.020  1.410
 PB9  C5   C6    aromatic  1.396  0.020  1.396
 PB9  C68  N67   single    1.445  0.020  1.445
 PB9  C61  N67   aromatic  1.371  0.020  1.371
 PB9  C61  C64   aromatic  1.369  0.020  1.369
 PB9  C2   C1    aromatic  1.376  0.020  1.376
 PB9  C6   C1    aromatic  1.394  0.020  1.394
 PB9  C6   C18   single    1.420  0.020  1.420
 PB9  N67  C66   aromatic  1.350  0.020  1.350
 PB9  C64  N65   aromatic  1.363  0.020  1.363
 PB9  C18  N19   triple    1.154  0.020  1.154
 PB9  C66  N65   aromatic  1.308  0.020  1.308
 PB9  C1   H1    single    0.930  0.020  1.080
 PB9  C2   H2    single    0.930  0.020  1.080
 PB9  C5   H5    single    0.930  0.020  1.080
 PB9  C11  H111  single    0.970  0.020  1.090
 PB9  C11  H112  single    0.970  0.020  1.090
 PB9  C12  H12   single    0.970  0.020  1.090
 PB9  C13  H131  single    0.970  0.020  1.090
 PB9  C13  H132  single    0.970  0.020  1.090
 PB9  C27  H27   single    0.930  0.020  1.080
 PB9  C28  H28   single    0.930  0.020  1.080
 PB9  C29  H29   single    0.930  0.020  1.080
 PB9  C30  H30   single    0.930  0.020  1.080
 PB9  C35  H351  single    0.970  0.020  1.090
 PB9  C35  H352  single    0.970  0.020  1.090
 PB9  C36  H36   single    0.970  0.020  1.090
 PB9  C39  H391  single    0.970  0.020  1.090
 PB9  C39  H392  single    0.970  0.020  1.090
 PB9  C40  H401  single    0.970  0.020  1.090
 PB9  C40  H402  single    0.970  0.020  1.090
 PB9  C42  H421  single    0.970  0.020  1.090
 PB9  C42  H422  single    0.970  0.020  1.090
 PB9  C43  H431  single    0.970  0.020  1.090
 PB9  C43  H432  single    0.970  0.020  1.090
 PB9  C56  H561  single    0.970  0.020  1.090
 PB9  C56  H562  single    0.970  0.020  1.090
 PB9  C56  H563  single    0.970  0.020  1.090
 PB9  C60  H601  single    0.970  0.020  1.090
 PB9  C60  H602  single    0.970  0.020  1.090
 PB9  C64  H64   single    0.930  0.020  1.080
 PB9  C66  H66   single    0.930  0.020  1.080
 PB9  C68  H681  single    0.970  0.020  1.090
 PB9  C68  H682  single    0.970  0.020  1.090
 PB9  C68  H683  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
 PB9  H1    C1   C6    120.36  3.000
 PB9  H1    C1   C2    119.24  3.000
 PB9  C6    C1   C2    120.40  3.000
 PB9  H2    C2   C3    121.31  3.000
 PB9  H2    C2   C1    117.09  3.000
 PB9  C3    C2   C1    121.59  3.000
 PB9  N10   C3   C4    120.12  3.000
 PB9  C4    C3   C2    117.64  3.000
 PB9  N10   C3   C2    122.21  3.000
 PB9  C13   C4   C5    119.46  3.000
 PB9  C5    C4   C3    120.01  3.000
 PB9  C13   C4   C3    120.53  3.000
 PB9  H5    C5   C6    119.62  3.000
 PB9  H5    C5   C4    118.69  3.000
 PB9  C6    C5   C4    121.69  3.000
 PB9  C18   C6   C5    120.55  3.000
 PB9  C18   C6   C1    120.80  3.000
 PB9  C5    C6   C1    118.66  3.000
 PB9  C60   N10  C11   113.14  3.000
 PB9  C60   N10  C3    122.95  3.000
 PB9  C11   N10  C3    121.71  3.000
 PB9  H112  C11  H111  106.84  3.000
 PB9  H112  C11  C12   110.73  3.000
 PB9  H111  C11  C12   110.21  3.000
 PB9  H112  C11  N10   109.97  3.000
 PB9  H111  C11  N10   107.60  3.000
 PB9  C12   C11  N10   111.34  3.000
 PB9  H12   C12  N20   107.56  3.000
 PB9  H12   C12  C13   107.32  3.000
 PB9  N20   C12  C13   112.15  3.000
 PB9  H12   C12  C11   107.73  3.000
 PB9  C13   C12  C11   108.88  3.000
 PB9  N20   C12  C11   112.94  3.000
 PB9  H132  C13  H131  106.97  3.000
 PB9  H132  C13  C12   110.28  3.000
 PB9  H131  C13  C12   109.92  3.000
 PB9  H132  C13  C4    110.22  3.000
 PB9  H131  C13  C4    109.84  3.000
 PB9  C12   C13  C4    109.59  3.000
 PB9  N19   C18  C6    180.00  3.000
 PB9  C35   N20  S22   119.03  3.000
 PB9  S22   N20  C12   116.25  3.000
 PB9  C35   N20  C12   120.68  3.000
 PB9  O25   S22  O24   119.53  3.000
 PB9  O25   S22  C23   107.02  3.000
 PB9  O24   S22  C23   107.84  3.000
 PB9  O25   S22  N20   108.51  3.000
 PB9  C23   S22  N20   105.31  3.000
 PB9  O24   S22  N20   107.77  3.000
 PB9  C30   C23  N26   125.29  3.000
 PB9  N26   C23  S22   113.68  3.000
 PB9  C30   C23  S22   121.02  3.000
 PB9  C27   N26  C23   117.35  3.000
 PB9  H27   C27  C28   120.56  3.000
 PB9  H27   C27  N26   116.65  3.000
 PB9  C28   C27  N26   122.78  3.000
 PB9  H28   C28  C29   121.18  3.000
 PB9  H28   C28  C27   120.04  3.000
 PB9  C29   C28  C27   118.77  3.000
 PB9  H29   C29  C30   120.16  3.000
 PB9  H29   C29  C28   120.79  3.000
 PB9  C30   C29  C28   119.05  3.000
 PB9  H30   C30  C29   121.29  3.000
 PB9  H30   C30  C23   121.95  3.000
 PB9  C29   C30  C23   116.76  3.000
 PB9  H352  C35  H351  105.65  3.000
 PB9  H352  C35  C36   108.42  3.000
 PB9  H351  C35  C36   109.81  3.000
 PB9  H352  C35  N20   106.87  3.000
 PB9  H351  C35  N20   110.48  3.000
 PB9  C36   C35  N20   115.12  3.000
 PB9  H36   C36  C43   107.66  3.000
 PB9  H36   C36  C39   107.50  3.000
 PB9  C43   C36  C39   110.20  3.000
 PB9  H36   C36  C35   108.70  3.000
 PB9  C39   C36  C35   109.10  3.000
 PB9  C43   C36  C35   113.50  3.000
 PB9  H392  C39  H391  107.03  3.000
 PB9  H392  C39  C40   109.13  3.000
 PB9  H391  C39  C40   109.12  3.000
 PB9  H392  C39  C36   110.19  3.000
 PB9  H391  C39  C36   110.23  3.000
 PB9  C40   C39  C36   111.04  3.000
 PB9  H402  C40  H401  107.37  3.000
 PB9  H402  C40  N41   109.84  3.000
 PB9  H401  C40  N41   108.07  3.000
 PB9  H402  C40  C39   111.13  3.000
 PB9  H401  C40  C39   109.69  3.000
 PB9  N41   C40  C39   110.65  3.000
 PB9  C53   N41  C42   124.65  3.000
 PB9  C42   N41  C40   113.22  3.000
 PB9  C53   N41  C40   120.02  3.000
 PB9  H422  C42  H421  106.98  3.000
 PB9  H422  C42  C43   111.14  3.000
 PB9  H421  C42  C43   109.38  3.000
 PB9  H422  C42  N41   110.83  3.000
 PB9  H421  C42  N41   107.78  3.000
 PB9  C43   C42  N41   110.61  3.000
 PB9  H432  C43  H431  107.10  3.000
 PB9  H432  C43  C42   108.85  3.000
 PB9  H431  C43  C42   109.29  3.000
 PB9  H432  C43  C36   110.43  3.000
 PB9  H431  C43  C36   110.24  3.000
 PB9  C42   C43  C36   110.85  3.000
 PB9  O55   C53  O54   122.70  3.000
 PB9  O55   C53  N41   124.80  3.000
 PB9  O54   C53  N41   112.49  3.000
 PB9  C56   O54  C53   116.90  3.000
 PB9  H563  C56  H562  109.04  3.000
 PB9  H563  C56  H561  109.15  3.000
 PB9  H562  C56  H561  109.00  3.000
 PB9  H563  C56  O54   111.86  3.000
 PB9  H562  C56  O54   105.78  3.000
 PB9  H561  C56  O54   111.90  3.000
 PB9  H602  C60  H601  105.22  3.000
 PB9  H602  C60  C61   107.33  3.000
 PB9  H601  C60  C61   110.07  3.000
 PB9  H602  C60  N10   109.13  3.000
 PB9  H601  C60  N10   110.08  3.000
 PB9  C61   C60  N10   114.56  3.000
 PB9  N67   C61  C64   105.08  3.000
 PB9  C64   C61  C60   129.55  3.000
 PB9  N67   C61  C60   125.09  3.000
 PB9  H64   C64  N65   122.28  3.000
 PB9  H64   C64  C61   127.01  3.000
 PB9  N65   C64  C61   110.70  3.000
 PB9  C66   N65  C64   105.03  3.000
 PB9  H66   C66  N67   121.69  3.000
 PB9  H66   C66  N65   126.01  3.000
 PB9  N67   C66  N65   112.30  3.000
 PB9  C68   N67  C66   125.55  3.000
 PB9  C66   N67  C61   106.89  3.000
 PB9  C68   N67  C61   127.52  3.000
 PB9  H683  C68  H682  108.65  3.000
 PB9  H683  C68  H681  108.81  3.000
 PB9  H682  C68  H681  108.36  3.000
 PB9  H683  C68  N67   111.18  3.000
 PB9  H682  C68  N67   108.83  3.000
 PB9  H681  C68  N67   110.95  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
 PB9  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 PB9  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 PB9  CONST_03  C5    C4   C3   C2      0.00   0.0  0
 PB9  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 PB9  CONST_05  C6    C5   C4   C3      0.00   0.0  0
 PB9  CONST_06  C6    C1   C2   C3      0.00   0.0  0
 PB9  CONST_07  C28   C29  C30  C23     0.00   0.0  0
 PB9  CONST_08  C28   C27  N26  C23     0.00   0.0  0
 PB9  CONST_09  C29   C30  C23  N26     0.00   0.0  0
 PB9  CONST_10  C29   C28  C27  N26     0.00   0.0  0
 PB9  CONST_11  C30   C29  C28  C27     0.00   0.0  0
 PB9  CONST_12  C30   C23  N26  C27     0.00   0.0  0
 PB9  CONST_13  N65   C66  N67  C61     0.00   0.0  0
 PB9  CONST_14  C66   N65  C64  C61     0.00   0.0  0
 PB9  CONST_15  C66   N67  C61  C64     0.00   0.0  0
 PB9  CONST_16  N67   C66  N65  C64     0.00   0.0  0
 PB9  CONST_17  N67   C61  C64  N65     0.00   0.0  0
 PB9  CONST_18  C18   C6   C1   C2    180.00   0.0  0
 PB9  CONST_19  C18   C6   C5   C4    180.00   0.0  0
 PB9  CONST_20  C29   C30  C23  S22   180.00   0.0  0
 PB9  CONST_21  C27   N26  C23  S22   180.00   0.0  0
 PB9  CONST_22  C66   N67  C61  C60   180.00   0.0  0
 PB9  CONST_23  N65   C64  C61  C60   180.00   0.0  0
 PB9  CONST_24  C68   N67  C61  C64   180.00   0.0  0
 PB9  CONST_25  C68   N67  C66  N65   180.00   0.0  0
 PB9  CONST_26  H5    C5   C6   C1    180.00   0.0  0
 PB9  CONST_27  H1    C1   C2   C3    180.00   0.0  0
 PB9  CONST_28  H2    C2   C3   C4    180.00   0.0  0
 PB9  CONST_29  H29   C29  C30  C23   180.00   0.0  0
 PB9  CONST_30  H27   C27  N26  C23   180.00   0.0  0
 PB9  CONST_31  H30   C30  C23  N26   180.00   0.0  0
 PB9  CONST_32  H28   C28  C27  N26   180.00   0.0  0
 PB9  CONST_33  H66   C66  N67  C61   180.00   0.0  0
 PB9  CONST_34  H64   C64  N65  C66   180.00   0.0  0
 PB9  Var_01    C11   N10  C3   C2    179.55  30.0  1
 PB9  Var_02    C12   C11  N10  C3     30.34  30.0  1
 PB9  Var_03    C12   C13  C4   C3    -29.33  30.0  1
 PB9  Var_04    N41   C42  C43  C36    55.67  30.0  1
 PB9  Var_05    N41   C40  C39  C36   -55.06  30.0  1
 PB9  Var_06    C42   N41  C40  C39    58.45  30.0  1
 PB9  Var_07    C43   C42  N41  C40   -58.80  30.0  1
 PB9  Var_08    C61   C60  N10  C3   -126.51  30.0  3
 PB9  Var_09    N67   C61  C60  N10    57.04  30.0  2
 PB9  Var_10    C36   C35  N20  C12   122.92  30.0  2
 PB9  Var_11    C23   S22  N20  C12    62.58  30.0  3
 PB9  Var_12    C30   C23  S22  N20  -112.95  30.0  2
 PB9  Var_13    O54   C53  N41  C40   172.20  30.0  2
 PB9  Var_14    H681  C68  N67  C61    53.86  30.0  2
 PB9  Var_15    H561  C56  O54  C53    61.16  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
 PB9  chir_01  C12  N20  C11  C13  positiv
 PB9  chir_02  C36  C39  C35  C43  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
 PB9  plan-1  C60  0.020
 PB9  plan-1  C61  0.020
 PB9  plan-1  C64  0.020
 PB9  plan-1  N65  0.020
 PB9  plan-1  C66  0.020
 PB9  plan-1  N67  0.020
 PB9  plan-1  C68  0.020
 PB9  plan-1  H64  0.020
 PB9  plan-1  H66  0.020
 PB9  plan-2  S22  0.020
 PB9  plan-2  C23  0.020
 PB9  plan-2  N26  0.020
 PB9  plan-2  C27  0.020
 PB9  plan-2  C28  0.020
 PB9  plan-2  C29  0.020
 PB9  plan-2  C30  0.020
 PB9  plan-2  H27  0.020
 PB9  plan-2  H28  0.020
 PB9  plan-2  H29  0.020
 PB9  plan-2  H30  0.020
 PB9  plan-3  C1   0.020
 PB9  plan-3  C2   0.020
 PB9  plan-3  C3   0.020
 PB9  plan-3  C4   0.020
 PB9  plan-3  C5   0.020
 PB9  plan-3  C6   0.020
 PB9  plan-3  N10  0.020
 PB9  plan-3  C13  0.020
 PB9  plan-3  C18  0.020
 PB9  plan-3  N19  0.020
 PB9  plan-3  H1   0.020
 PB9  plan-3  H2   0.020
 PB9  plan-3  H5   0.020
 PB9  plan-4  N41  0.020
 PB9  plan-4  C53  0.020
 PB9  plan-4  O54  0.020
 PB9  plan-4  O55  0.020

