# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 09:49:06 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)c2ccc([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6cc(F)cc(c6)c7ncncc7F)c(Cl)c2
#
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
 PJM  PJM  N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide  ligand  72  49  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PJM
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
 PJM  C4   C   CR6   0   0.087   9.8832  -0.8988  -0.4326
 PJM  C5   C   CR6   0   0.440  11.0952  -0.9115   0.2431
 PJM  C6   C   CR16  0  -0.150  12.2639  -0.7255  -0.4678
 PJM  N1   N   N     0  -0.376  12.2430  -0.5270  -1.7766
 PJM  N3   N   N     0  -0.401   9.8893  -0.6782  -1.7453
 PJM  F5   F   F     0  -0.283  11.1527  -1.0769   1.5641
 PJM  C2   C   CR16  0   0.054  11.0490  -0.5050  -2.3510
 PJM  CBQ  C   CR6   0   0.113   8.5716  -1.0807   0.2193
 PJM  CAX  C   CR16  0  -0.316   7.4871  -0.3568  -0.2617
 PJM  CAV  C   CR16  0  -0.452   8.3949  -1.9778   1.2713
 PJM  CBI  C   CR6   0   0.588   7.1341  -2.1189   1.8143
 PJM  FAC  F   F     0  -0.304   6.9630  -2.9919   2.8129
 PJM  CAU  C   CR16  0  -0.456   6.0430  -1.4027   1.3701
 PJM  CBP  C   CR6   0   0.003   6.2312  -0.5107   0.3168
 PJM  CBT  C   CR5   0   0.518   5.1218   0.2706  -0.2000
 PJM  OBF  O   O     0  -0.424   3.8994   0.1376   0.3326
 PJM  NBD  N   N     0  -0.303   5.1250   1.1321  -1.1591
 PJM  NBC  N   N     0  -0.301   3.8513   1.5956  -1.2764
 PJM  CBS  C   CR5   0   0.513   3.1477   0.9891  -0.3812
 PJM  CBN  C   CR6   0  -0.036   1.7310   1.1247  -0.0981
 PJM  CAO  C   CR16  0  -0.252   0.9679   2.0011  -0.8691
 PJM  CAK  C   CR16  0  -0.261  -0.3866   2.1336  -0.6279
 PJM  CAN  C   CR16  0  -0.273   1.1262   0.3986   0.9274
 PJM  CAJ  C   CR16  0  -0.252  -0.2266   0.5482   1.1732
 PJM  CBL  C   CR6   0  -0.039  -0.9965   1.4012   0.3887
 PJM  CBG  C   C     0   0.544  -2.4523   1.5290   0.6947
 PJM  OAA  O   O     0  -0.462  -2.8817   1.4038   1.8289
 PJM  NBE  N   NH1   0  -0.658  -3.2467   1.7903  -0.3640
 PJM  CBV  C   CH1   0  -0.153  -4.6679   1.9776  -0.2214
 PJM  CAY  C   CH2   0  -0.330  -5.1884   2.8154  -1.3952
 PJM  NBW  N   NR5   0  -0.394  -4.6127   4.1398  -1.4113
 PJM  CAR  C   CR15  0  -0.111  -3.5314   4.5602  -2.1356
 PJM  CAF  C   CR15  0  -0.217  -3.3163   5.8532  -1.7553
 PJM  NAZ  N   N     0  -0.451  -4.2350   6.2273  -0.8150
 PJM  CAT  C   CR15  0   0.100  -4.9906   5.1766  -0.6312
 PJM  CBR  C   CR6   0   0.212  -5.4381   0.6776  -0.1372
 PJM  CBK  C   CR6   0  -0.097  -6.6775   0.6005   0.4913
 PJM  CLA  CL  CL    0  -0.120  -7.3718   2.0153   1.2254
 PJM  CAW  C   CR16  0  -0.250  -7.4039  -0.5761   0.5496
 PJM  CAQ  C   CR16  0  -0.311  -4.9552  -0.4891  -0.7200
 PJM  CAP  C   CR16  0  -0.283  -5.6675  -1.6748  -0.6729
 PJM  CBO  C   CR6   0   0.073  -6.9046  -1.7384  -0.0336
 PJM  CBM  C   CR6   0   0.075  -7.6717  -2.9968   0.0321
 PJM  CAL  C   CR16  0  -0.289  -8.3953  -3.3336   1.1767
 PJM  CAH  C   CR16  0  -0.396  -9.1237  -4.5105   1.2459
 PJM  CBH  C   CR6   0   0.520  -9.1215  -5.3546   0.1524
 PJM  FAB  F   F     0  -0.313  -9.8253  -6.4953   0.2111
 PJM  CAI  C   CR16  0  -0.397  -8.4170  -5.0597  -0.9989
 PJM  CAM  C   CR16  0  -0.288  -7.6939  -3.8782  -1.0498
 PJM  H1   H   HCR6  0   0.306  13.2237  -0.7331   0.0374
 PJM  H2   H   HCR6  0   0.276  11.0203  -0.3317  -3.4200
 PJM  H3   H   HCR6  0   0.276   7.6216   0.3333  -1.0832
 PJM  H4   H   HCR6  0   0.293   9.2042  -2.5865   1.6490
 PJM  H5   H   HCR6  0   0.294   5.0776  -1.5476   1.8368
 PJM  H6   H   HCR6  0   0.275   1.4322   2.5800  -1.6559
 PJM  H7   H   HCR6  0   0.266  -0.9552   2.8354  -1.2250
 PJM  H8   H   HCR6  0   0.272   1.7009  -0.2831   1.5394
 PJM  H9   H   HCR6  0   0.275  -0.6870  -0.0143   1.9740
 PJM  H10  H   HNH1  0   0.412  -2.8634   1.7066  -1.2930
 PJM  H11  H   HCH1  0   0.282  -4.8292   2.5422   0.6992
 PJM  H12  H   HCH2  0   0.292  -4.9609   2.3249  -2.3424
 PJM  H13  H   HCH2  0   0.298  -6.2723   2.9021  -1.3333
 PJM  H14  H   HCR5  0   0.295  -3.0369   3.9256  -2.8521
 PJM  H15  H   HCR5  0   0.254  -2.5563   6.5300  -2.1142
 PJM  H16  H   HCR5  0   0.279  -5.8290   5.1068   0.0465
 PJM  H17  H   HCR6  0   0.281  -8.3704  -0.5788   1.0363
 PJM  H18  H   HCR6  0   0.259  -3.9900  -0.4784  -1.2101
 PJM  H19  H   HCR6  0   0.264  -5.2401  -2.5627  -1.1201
 PJM  H20  H   HCR6  0   0.270  -8.3799  -2.6811   2.0404
 PJM  H21  H   HCR6  0   0.283  -9.6775  -4.7682   2.1389
 PJM  H22  H   HCR6  0   0.284  -8.4379  -5.7339  -1.8448
 PJM  H23  H   HCR6  0   0.268  -7.1566  -3.6353  -1.9577

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
 PJM  NAZ  CAT  aromatic  1.307  0.020  1.307
 PJM  NAZ  CAF  aromatic  1.367  0.020  1.367
 PJM  FAB  CBH  single    1.342  0.020  1.342
 PJM  CAI  CBH  aromatic  1.382  0.020  1.382
 PJM  CAI  CAM  aromatic  1.386  0.020  1.386
 PJM  CAT  NBW  aromatic  1.351  0.020  1.351
 PJM  CBH  CAH  aromatic  1.381  0.020  1.381
 PJM  CAM  CBM  aromatic  1.396  0.020  1.396
 PJM  CAF  CAR  aromatic  1.365  0.020  1.365
 PJM  CAP  CAQ  aromatic  1.384  0.020  1.384
 PJM  CAP  CBO  aromatic  1.394  0.020  1.394
 PJM  CAH  CAL  aromatic  1.386  0.020  1.386
 PJM  CBM  CAL  aromatic  1.395  0.020  1.395
 PJM  CBM  CBO  single    1.475  0.020  1.475
 PJM  NBW  CAR  aromatic  1.368  0.020  1.368
 PJM  NBW  CAY  single    1.444  0.020  1.444
 PJM  CAQ  CBR  aromatic  1.391  0.020  1.391
 PJM  CBO  CAW  aromatic  1.393  0.020  1.393
 PJM  CAY  CBV  single    1.533  0.020  1.533
 PJM  CBR  CBV  single    1.513  0.020  1.513
 PJM  CBR  CBK  aromatic  1.392  0.020  1.392
 PJM  CAW  CBK  aromatic  1.384  0.020  1.384
 PJM  CBV  NBE  single    1.441  0.020  1.441
 PJM  CBK  CLA  single    1.739  0.020  1.739
 PJM  NBE  CBG  single    1.349  0.020  1.349
 PJM  CBG  CBL  single    1.493  0.020  1.493
 PJM  CBG  OAA  double    1.219  0.020  1.219
 PJM  CAJ  CBL  aromatic  1.391  0.020  1.391
 PJM  CAJ  CAN  aromatic  1.383  0.020  1.383
 PJM  CBL  CAK  aromatic  1.393  0.020  1.393
 PJM  CAN  CBN  aromatic  1.395  0.020  1.395
 PJM  CAK  CAO  aromatic  1.382  0.020  1.382
 PJM  CBN  CAO  aromatic  1.395  0.020  1.395
 PJM  CBN  CBS  single    1.451  0.020  1.451
 PJM  CBS  NBC  aromatic  1.290  0.020  1.290
 PJM  CBS  OBF  aromatic  1.342  0.020  1.342
 PJM  NBC  NBD  aromatic  1.360  0.020  1.360
 PJM  OBF  CBT  aromatic  1.340  0.020  1.340
 PJM  NBD  CBT  aromatic  1.289  0.020  1.289
 PJM  CBT  CBP  single    1.452  0.020  1.452
 PJM  CBP  CAX  aromatic  1.391  0.020  1.391
 PJM  CBP  CAU  aromatic  1.393  0.020  1.393
 PJM  CAX  CBQ  aromatic  1.390  0.020  1.390
 PJM  CAU  CBI  aromatic  1.379  0.020  1.379
 PJM  F5   C5   single    1.333  0.020  1.333
 PJM  CBQ  C4   single    1.476  0.020  1.476
 PJM  CBQ  CAV  aromatic  1.394  0.020  1.394
 PJM  C5   C6   aromatic  1.381  0.020  1.381
 PJM  C5   C4   aromatic  1.388  0.020  1.388
 PJM  CBI  CAV  aromatic  1.380  0.020  1.380
 PJM  CBI  FAC  single    1.337  0.020  1.337
 PJM  C6   N1   aromatic  1.324  0.020  1.324
 PJM  C4   N3   aromatic  1.331  0.020  1.331
 PJM  N3   C2   aromatic  1.320  0.020  1.320
 PJM  N1   C2   aromatic  1.325  0.020  1.325
 PJM  C6   H1   single    0.930  0.020  1.080
 PJM  C2   H2   single    0.930  0.020  1.080
 PJM  CAX  H3   single    0.930  0.020  1.080
 PJM  CAV  H4   single    0.930  0.020  1.080
 PJM  CAU  H5   single    0.930  0.020  1.080
 PJM  CAO  H6   single    0.930  0.020  1.080
 PJM  CAK  H7   single    0.930  0.020  1.080
 PJM  CAN  H8   single    0.930  0.020  1.080
 PJM  CAJ  H9   single    0.930  0.020  1.080
 PJM  NBE  H10  single    0.860  0.020  1.020
 PJM  CBV  H11  single    0.970  0.020  1.090
 PJM  CAY  H12  single    0.970  0.020  1.090
 PJM  CAY  H13  single    0.970  0.020  1.090
 PJM  CAR  H14  single    0.930  0.020  1.080
 PJM  CAF  H15  single    0.930  0.020  1.080
 PJM  CAT  H16  single    0.930  0.020  1.080
 PJM  CAW  H17  single    0.930  0.020  1.080
 PJM  CAQ  H18  single    0.930  0.020  1.080
 PJM  CAP  H19  single    0.930  0.020  1.080
 PJM  CAL  H20  single    0.930  0.020  1.080
 PJM  CAH  H21  single    0.930  0.020  1.080
 PJM  CAI  H22  single    0.930  0.020  1.080
 PJM  CAM  H23  single    0.930  0.020  1.080

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
 PJM  CBQ  C4   N3   117.39  3.000
 PJM  N3   C4   C5   118.54  3.000
 PJM  CBQ  C4   C5   124.06  3.000
 PJM  F5   C5   C6   119.39  3.000
 PJM  C6   C5   C4   119.17  3.000
 PJM  F5   C5   C4   121.43  3.000
 PJM  H1   C6   N1   118.39  3.000
 PJM  H1   C6   C5   120.55  3.000
 PJM  N1   C6   C5   121.06  3.000
 PJM  C2   N1   C6   116.44  3.000
 PJM  C2   N3   C4   118.57  3.000
 PJM  H2   C2   N3   116.78  3.000
 PJM  H2   C2   N1   117.02  3.000
 PJM  N3   C2   N1   126.20  3.000
 PJM  CAV  CBQ  CAX  119.83  3.000
 PJM  CAV  CBQ  C4   121.69  3.000
 PJM  CAX  CBQ  C4   118.45  3.000
 PJM  H3   CAX  CBP  119.92  3.000
 PJM  H3   CAX  CBQ  119.89  3.000
 PJM  CBP  CAX  CBQ  120.19  3.000
 PJM  H4   CAV  CBI  119.28  3.000
 PJM  H4   CAV  CBQ  122.09  3.000
 PJM  CBI  CAV  CBQ  118.60  3.000
 PJM  CAU  CBI  FAC  118.58  3.000
 PJM  FAC  CBI  CAV  118.52  3.000
 PJM  CAU  CBI  CAV  122.90  3.000
 PJM  H5   CAU  CBP  122.17  3.000
 PJM  H5   CAU  CBI  119.84  3.000
 PJM  CBP  CAU  CBI  117.99  3.000
 PJM  CBT  CBP  CAU  120.69  3.000
 PJM  CAU  CBP  CAX  120.48  3.000
 PJM  CBT  CBP  CAX  118.83  3.000
 PJM  NBD  CBT  OBF  111.37  3.000
 PJM  NBD  CBT  CBP  128.50  3.000
 PJM  OBF  CBT  CBP  120.14  3.000
 PJM  CBS  OBF  CBT  103.69  3.000
 PJM  NBC  NBD  CBT  106.83  3.000
 PJM  CBS  NBC  NBD  106.89  3.000
 PJM  CBN  CBS  NBC  128.60  3.000
 PJM  NBC  CBS  OBF  111.23  3.000
 PJM  CBN  CBS  OBF  120.17  3.000
 PJM  CAN  CBN  CAO  119.76  3.000
 PJM  CAO  CBN  CBS  119.02  3.000
 PJM  CAN  CBN  CBS  121.21  3.000
 PJM  H6   CAO  CAK  119.75  3.000
 PJM  H6   CAO  CBN  120.24  3.000
 PJM  CAK  CAO  CBN  120.00  3.000
 PJM  H7   CAK  CBL  120.87  3.000
 PJM  H7   CAK  CAO  118.72  3.000
 PJM  CBL  CAK  CAO  120.38  3.000
 PJM  H8   CAN  CAJ  119.17  3.000
 PJM  H8   CAN  CBN  120.93  3.000
 PJM  CAJ  CAN  CBN  119.91  3.000
 PJM  H9   CAJ  CBL  120.05  3.000
 PJM  H9   CAJ  CAN  119.46  3.000
 PJM  CBL  CAJ  CAN  120.49  3.000
 PJM  CBG  CBL  CAJ  118.46  3.000
 PJM  CAJ  CBL  CAK  119.43  3.000
 PJM  CBG  CBL  CAK  122.09  3.000
 PJM  NBE  CBG  OAA  122.86  3.000
 PJM  OAA  CBG  CBL  121.68  3.000
 PJM  NBE  CBG  CBL  115.46  3.000
 PJM  H10  NBE  CBV  118.48  3.000
 PJM  H10  NBE  CBG  118.89  3.000
 PJM  CBV  NBE  CBG  121.90  3.000
 PJM  H11  CBV  CBR  108.79  3.000
 PJM  H11  CBV  CAY  108.23  3.000
 PJM  CBR  CBV  CAY  109.83  3.000
 PJM  H11  CBV  NBE  107.24  3.000
 PJM  CBR  CBV  NBE  113.32  3.000
 PJM  CAY  CBV  NBE  109.28  3.000
 PJM  H13  CAY  H12  107.02  3.000
 PJM  H13  CAY  NBW  108.93  3.000
 PJM  H12  CAY  NBW  108.64  3.000
 PJM  H13  CAY  CBV  109.75  3.000
 PJM  H12  CAY  CBV  110.38  3.000
 PJM  NBW  CAY  CBV  111.98  3.000
 PJM  CAT  NBW  CAR  106.91  3.000
 PJM  CAR  NBW  CAY  127.08  3.000
 PJM  CAT  NBW  CAY  125.85  3.000
 PJM  H14  CAR  CAF  132.15  3.000
 PJM  H14  CAR  NBW  122.28  3.000
 PJM  CAF  CAR  NBW  105.56  3.000
 PJM  H15  CAF  NAZ  122.05  3.000
 PJM  H15  CAF  CAR  127.76  3.000
 PJM  NAZ  CAF  CAR  110.19  3.000
 PJM  CAT  NAZ  CAF  105.38  3.000
 PJM  H16  CAT  NAZ  126.07  3.000
 PJM  H16  CAT  NBW  121.97  3.000
 PJM  NAZ  CAT  NBW  111.96  3.000
 PJM  CAQ  CBR  CBK  116.87  3.000
 PJM  CBK  CBR  CBV  121.73  3.000
 PJM  CAQ  CBR  CBV  121.37  3.000
 PJM  CAW  CBK  CLA  117.67  3.000
 PJM  CLA  CBK  CBR  120.08  3.000
 PJM  CAW  CBK  CBR  122.24  3.000
 PJM  H17  CAW  CBO  120.42  3.000
 PJM  H17  CAW  CBK  119.33  3.000
 PJM  CBO  CAW  CBK  120.24  3.000
 PJM  H18  CAQ  CAP  118.86  3.000
 PJM  H18  CAQ  CBR  119.41  3.000
 PJM  CAP  CAQ  CBR  121.72  3.000
 PJM  H19  CAP  CBO  120.17  3.000
 PJM  H19  CAP  CAQ  119.05  3.000
 PJM  CBO  CAP  CAQ  120.76  3.000
 PJM  CBM  CBO  CAP  121.39  3.000
 PJM  CBM  CBO  CAW  120.44  3.000
 PJM  CAP  CBO  CAW  118.17  3.000
 PJM  CAM  CBM  CAL  118.37  3.000
 PJM  CAL  CBM  CBO  120.80  3.000
 PJM  CAM  CBM  CBO  120.83  3.000
 PJM  H20  CAL  CAH  118.66  3.000
 PJM  H20  CAL  CBM  120.10  3.000
 PJM  CAH  CAL  CBM  121.23  3.000
 PJM  H21  CAH  CBH  120.57  3.000
 PJM  H21  CAH  CAL  120.83  3.000
 PJM  CBH  CAH  CAL  118.60  3.000
 PJM  CAI  CBH  FAB  119.04  3.000
 PJM  CAI  CBH  CAH  122.00  3.000
 PJM  FAB  CBH  CAH  118.95  3.000
 PJM  H22  CAI  CAM  120.83  3.000
 PJM  H22  CAI  CBH  120.57  3.000
 PJM  CAM  CAI  CBH  118.59  3.000
 PJM  H23  CAM  CAI  118.74  3.000
 PJM  H23  CAM  CBM  120.04  3.000
 PJM  CAI  CAM  CBM  121.20  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
 PJM  CONST_01   CBP  CAX  CBQ  C4   180.00   0.0  0
 PJM  CONST_02   CBI  CAV  CBQ  C4   180.00   0.0  0
 PJM  CONST_03   N1   C6   C5   C4     0.00   0.0  0
 PJM  CONST_04   N1   C2   N3   C4     0.00   0.0  0
 PJM  CONST_05   C2   N1   C6   C5     0.00   0.0  0
 PJM  CONST_08   C2   N3   C4   C5     0.00   0.0  0
 PJM  CONST_09   CBQ  C4   C5   C6   180.00   0.0  0
 PJM  CONST_10   N3   C4   C5   C6     0.00   0.0  0
 PJM  CONST_11   N3   C2   N1   C6     0.00   0.0  0
 PJM  CONST_14   CBQ  C4   N3   C2   180.00   0.0  0
 PJM  CONST_15   CBT  CBP  CAX  CBQ  180.00   0.0  0
 PJM  CONST_16   CAU  CBP  CAX  CBQ    0.00   0.0  0
 PJM  CONST_17   CAU  CBI  CAV  CBQ    0.00   0.0  0
 PJM  CONST_18   OBF  CBT  CBP  CAX  180.00   0.0  0
 PJM  CONST_19   NBD  CBT  CBP  CAX    0.00   0.0  0
 PJM  CONST_20   CBI  CAU  CBP  CAX    0.00   0.0  0
 PJM  CONST_21   CBI  CAV  CBQ  CAX    0.00   0.0  0
 PJM  CONST_22   CBP  CAX  CBQ  CAV    0.00   0.0  0
 PJM  CONST_23   CBP  CAU  CBI  CAV    0.00   0.0  0
 PJM  CONST_24   CBT  CBP  CAU  CBI  180.00   0.0  0
 PJM  CONST_25   OBF  CBT  CBP  CAU    0.00   0.0  0
 PJM  CONST_26   NBD  CBT  CBP  CAU  180.00   0.0  0
 PJM  CONST_27   CBS  OBF  CBT  CBP  180.00   0.0  0
 PJM  CONST_28   NBC  NBD  CBT  CBP  180.00   0.0  0
 PJM  CONST_29   CBN  CBS  OBF  CBT  180.00   0.0  0
 PJM  CONST_30   NBC  CBS  OBF  CBT    0.00   0.0  0
 PJM  CONST_31   CBS  NBC  NBD  CBT    0.00   0.0  0
 PJM  CONST_32   CAN  CBN  CBS  OBF    0.00   0.0  0
 PJM  CONST_33   CAO  CBN  CBS  OBF  180.00   0.0  0
 PJM  CONST_34   NBD  NBC  CBS  OBF    0.00   0.0  0
 PJM  CONST_35   NBC  NBD  CBT  OBF    0.00   0.0  0
 PJM  CONST_36   CBN  CBS  NBC  NBD  180.00   0.0  0
 PJM  CONST_37   CBS  OBF  CBT  NBD    0.00   0.0  0
 PJM  CONST_38   CAN  CBN  CBS  NBC  180.00   0.0  0
 PJM  CONST_39   CAO  CBN  CBS  NBC    0.00   0.0  0
 PJM  CONST_40   CAJ  CAN  CBN  CBS  180.00   0.0  0
 PJM  CONST_41   CAK  CAO  CBN  CBS  180.00   0.0  0
 PJM  CONST_42   CBL  CAJ  CAN  CBN    0.00   0.0  0
 PJM  CONST_43   CBL  CAK  CAO  CBN    0.00   0.0  0
 PJM  CONST_44   CAJ  CBL  CAK  CAO    0.00   0.0  0
 PJM  CONST_45   CAJ  CAN  CBN  CAO    0.00   0.0  0
 PJM  CONST_46   CAN  CAJ  CBL  CAK    0.00   0.0  0
 PJM  CONST_47   CAN  CBN  CAO  CAK    0.00   0.0  0
 PJM  CONST_48   CAF  NAZ  CAT  NBW    0.00   0.0  0
 PJM  CONST_49   NAZ  CAF  CAR  NBW    0.00   0.0  0
 PJM  CONST_50   CAT  NAZ  CAF  CAR    0.00   0.0  0
 PJM  CONST_51   NAZ  CAT  NBW  CAR    0.00   0.0  0
 PJM  CONST_52   CAT  NBW  CAR  CAF    0.00   0.0  0
 PJM  CONST_53   CBO  CAP  CAQ  CBR    0.00   0.0  0
 PJM  CONST_54   CBO  CAW  CBK  CBR    0.00   0.0  0
 PJM  CONST_55   CAP  CAQ  CBR  CBK    0.00   0.0  0
 PJM  CONST_56   CAP  CBO  CAW  CBK    0.00   0.0  0
 PJM  CONST_57   CBM  CBO  CAW  CBK  180.00   0.0  0
 PJM  CONST_58   CAQ  CAP  CBO  CAW    0.00   0.0  0
 PJM  CONST_61   CAQ  CBR  CBK  CAW    0.00   0.0  0
 PJM  CONST_62   CBM  CBO  CAP  CAQ  180.00   0.0  0
 PJM  CONST_65   CAI  CAM  CBM  CBO  180.00   0.0  0
 PJM  CONST_66   CAH  CAL  CBM  CBO  180.00   0.0  0
 PJM  CONST_67   CBH  CAI  CAM  CBM    0.00   0.0  0
 PJM  CONST_68   CBH  CAH  CAL  CBM    0.00   0.0  0
 PJM  CONST_69   CAI  CBH  CAH  CAL    0.00   0.0  0
 PJM  CONST_70   CAI  CAM  CBM  CAL    0.00   0.0  0
 PJM  CONST_71   CAM  CAI  CBH  CAH    0.00   0.0  0
 PJM  CONST_72   CAM  CBM  CAL  CAH    0.00   0.0  0
 PJM  CONST_73   F5   C5   C6   N1   180.00   0.0  0
 PJM  CONST_74   F5   C5   C4   N3   180.00   0.0  0
 PJM  CONST_75   CBQ  C4   C5   F5     0.00   0.0  0
 PJM  CONST_76   FAC  CBI  CAV  CBQ  180.00   0.0  0
 PJM  CONST_77   CBP  CAU  CBI  FAC  180.00   0.0  0
 PJM  CONST_78   CBG  CBL  CAK  CAO  180.00   0.0  0
 PJM  CONST_79   CBG  CBL  CAJ  CAN  180.00   0.0  0
 PJM  CONST_80   CAP  CAQ  CBR  CBV  180.00   0.0  0
 PJM  CONST_81   CAW  CBK  CBR  CBV  180.00   0.0  0
 PJM  CONST_82   NAZ  CAT  NBW  CAY  180.00   0.0  0
 PJM  CONST_83   CAF  CAR  NBW  CAY  180.00   0.0  0
 PJM  CONST_84   CAQ  CBR  CBK  CLA  180.00   0.0  0
 PJM  CONST_85   CBO  CAW  CBK  CLA  180.00   0.0  0
 PJM  CONST_86   FAB  CBH  CAH  CAL  180.00   0.0  0
 PJM  CONST_87   CAM  CAI  CBH  FAB  180.00   0.0  0
 PJM  CONST_88   H3   CAX  CBQ  C4     0.00   0.0  0
 PJM  CONST_89   H4   CAV  CBQ  C4     0.00   0.0  0
 PJM  CONST_90   H1   C6   C5   C4   180.00   0.0  0
 PJM  CONST_91   H2   C2   N3   C4   180.00   0.0  0
 PJM  CONST_92   H5   CAU  CBP  CAX  180.00   0.0  0
 PJM  CONST_93   H8   CAN  CBN  CBS    0.00   0.0  0
 PJM  CONST_94   H6   CAO  CBN  CBS    0.00   0.0  0
 PJM  CONST_95   H9   CAJ  CAN  CBN  180.00   0.0  0
 PJM  CONST_96   H7   CAK  CAO  CBN  180.00   0.0  0
 PJM  CONST_97   H15  CAF  CAR  NBW  180.00   0.0  0
 PJM  CONST_98   H16  CAT  NBW  CAR  180.00   0.0  0
 PJM  CONST_99   H14  CAR  CAF  NAZ  180.00   0.0  0
 PJM  CONST_100  H19  CAP  CAQ  CBR  180.00   0.0  0
 PJM  CONST_101  H17  CAW  CBK  CBR  180.00   0.0  0
 PJM  CONST_102  H18  CAQ  CBR  CBK  180.00   0.0  0
 PJM  CONST_103  H23  CAM  CBM  CBO    0.00   0.0  0
 PJM  CONST_104  H20  CAL  CBM  CBO    0.00   0.0  0
 PJM  CONST_105  H22  CAI  CAM  CBM  180.00   0.0  0
 PJM  CONST_106  H21  CAH  CAL  CBM  180.00   0.0  0
 PJM  CONST_107  CBV  NBE  CBG  CBL  180.00   0.0  0
 PJM  CONST_108  H10  NBE  CBG  CBL    0.00   0.0  0
 PJM  CONST_109  CBV  NBE  CBG  OAA    0.00   0.0  0
 PJM  Var_01     NBE  CBG  CBL  CAK   32.54  30.0  2
 PJM  Var_02     CAT  NBW  CAY  CBV  -78.72  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
 PJM  chir_01  CBV  CAY  CBR  NBE  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
 PJM  plan-1  CBP  0.020
 PJM  plan-1  CBT  0.020
 PJM  plan-1  OBF  0.020
 PJM  plan-1  NBD  0.020
 PJM  plan-1  NBC  0.020
 PJM  plan-1  CBS  0.020
 PJM  plan-1  CBN  0.020
 PJM  plan-2  CAY  0.020
 PJM  plan-2  NBW  0.020
 PJM  plan-2  CAR  0.020
 PJM  plan-2  CAF  0.020
 PJM  plan-2  NAZ  0.020
 PJM  plan-2  CAT  0.020
 PJM  plan-2  H14  0.020
 PJM  plan-2  H15  0.020
 PJM  plan-2  H16  0.020
 PJM  plan-3  C4   0.020
 PJM  plan-3  C5   0.020
 PJM  plan-3  C6   0.020
 PJM  plan-3  N1   0.020
 PJM  plan-3  N3   0.020
 PJM  plan-3  F5   0.020
 PJM  plan-3  C2   0.020
 PJM  plan-3  CBQ  0.020
 PJM  plan-3  H1   0.020
 PJM  plan-3  H2   0.020
 PJM  plan-4  C4   0.020
 PJM  plan-4  CBQ  0.020
 PJM  plan-4  CAX  0.020
 PJM  plan-4  CAV  0.020
 PJM  plan-4  CBI  0.020
 PJM  plan-4  FAC  0.020
 PJM  plan-4  CAU  0.020
 PJM  plan-4  CBP  0.020
 PJM  plan-4  CBT  0.020
 PJM  plan-4  H3   0.020
 PJM  plan-4  H4   0.020
 PJM  plan-4  H5   0.020
 PJM  plan-5  CBS  0.020
 PJM  plan-5  CBN  0.020
 PJM  plan-5  CAO  0.020
 PJM  plan-5  CAK  0.020
 PJM  plan-5  CAN  0.020
 PJM  plan-5  CAJ  0.020
 PJM  plan-5  CBL  0.020
 PJM  plan-5  CBG  0.020
 PJM  plan-5  H6   0.020
 PJM  plan-5  H7   0.020
 PJM  plan-5  H8   0.020
 PJM  plan-5  H9   0.020
 PJM  plan-6  CBV  0.020
 PJM  plan-6  CBR  0.020
 PJM  plan-6  CBK  0.020
 PJM  plan-6  CLA  0.020
 PJM  plan-6  CAW  0.020
 PJM  plan-6  CAQ  0.020
 PJM  plan-6  CAP  0.020
 PJM  plan-6  CBO  0.020
 PJM  plan-6  CBM  0.020
 PJM  plan-6  H17  0.020
 PJM  plan-6  H18  0.020
 PJM  plan-6  H19  0.020
 PJM  plan-7  CBO  0.020
 PJM  plan-7  CBM  0.020
 PJM  plan-7  CAL  0.020
 PJM  plan-7  CAH  0.020
 PJM  plan-7  CBH  0.020
 PJM  plan-7  FAB  0.020
 PJM  plan-7  CAI  0.020
 PJM  plan-7  CAM  0.020
 PJM  plan-7  H20  0.020
 PJM  plan-7  H21  0.020
 PJM  plan-7  H22  0.020
 PJM  plan-7  H23  0.020
 PJM  plan-8  CBL  0.020
 PJM  plan-8  CBG  0.020
 PJM  plan-8  OAA  0.020
 PJM  plan-8  NBE  0.020
 PJM  plan-8  CBV  0.020
 PJM  plan-8  H10  0.020

