# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 16:35:53 2021
#   Inital geometry file: a 154 line input string
#   Ligand name: ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccc5ncccc5n4)n2c6ccccc6F
#
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
 NJK  NJK  ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-2-carboxamide  ligand  62  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NJK
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
 NJK  FBH  F  F     0  -0.297  -27.8870   -6.1102  -1.2106
 NJK  CBG  C  CR6   0   0.559  -28.8851   -6.4599  -0.3930
 NJK  CBI  C  CR16  0  -0.419  -29.9348   -7.2143  -0.8715
 NJK  CBJ  C  CR16  0  -0.231  -30.9541   -7.5661   0.0039
 NJK  CBK  C  CR16  0  -0.274  -30.9120   -7.1679   1.3331
 NJK  CBL  C  CR16  0  -0.246  -29.8439   -6.4140   1.7960
 NJK  CBF  C  CR6   0   0.118  -28.8251   -6.0541   0.9299
 NJK  NBE  N  NR5   0  -0.586  -27.7443   -5.2512   1.3642
 NJK  CAJ  C  CR5   0   0.424  -26.4379   -5.5880   1.5720
 NJK  CAG  C  CR6   0   0.143  -25.8742   -6.9310   1.4667
 NJK  CAF  C  CR16  0  -0.275  -24.4906   -7.1104   1.4216
 NJK  CAE  C  CR16  0  -0.257  -23.9926   -8.3909   1.3337
 NJK  NAH  N  N     0  -0.400  -26.7160   -7.9510   1.4310
 NJK  CAI  C  CR16  0  -0.198  -26.2463   -9.1857   1.3425
 NJK  CAD  C  CR6   0   0.334  -24.8799   -9.4682   1.2903
 NJK  OAC  O  O2    0  -0.462  -24.3526  -10.6929   1.2004
 NJK  CAB  C  CH2   0  -0.194  -25.2224  -11.8226   1.1642
 NJK  CAA  C  CH3   0  -0.683  -24.3678  -13.0618   1.0569
 NJK  NAK  N  N     0  -0.328  -25.7656   -4.5179   1.8882
 NJK  NAL  N  N     0  -0.326  -26.6155   -3.4652   1.8832
 NJK  CAM  C  CR5   0   0.455  -27.7993   -3.9023   1.5648
 NJK  CAN  C  C     0  -0.383  -29.0329   -3.0998   1.4252
 NJK  CAQ  C  C     0  -0.464  -30.0510   -3.0881   2.5932
 NJK  CAO  C  C     0  -0.415  -28.9116   -1.5741   1.5788
 NJK  CAP  C  C     0  -0.099  -30.2335   -1.5778   2.3765
 NJK  NAR  N  NH1   0  -0.654  -31.4003   -1.3031   1.5737
 NJK  CAS  C  C     0   0.545  -31.6881   -0.0763   1.1350
 NJK  OAT  O  O     0  -0.480  -31.0041    0.9117   1.3651
 NJK  CAU  C  CR6   0   0.100  -32.9486    0.0263   0.3183
 NJK  NBD  N  N     0  -0.466  -33.6265   -1.0724   0.1140
 NJK  CBC  C  CR66  0   0.193  -34.7596   -1.0104  -0.6113
 NJK  CBB  C  CR16  0  -0.185  -35.5099   -2.1846  -0.8445
 NJK  CBA  C  CR16  0  -0.316  -36.6545   -2.0914  -1.5811
 NJK  CAZ  C  CR16  0  -0.078  -37.0451   -0.8292  -2.0825
 NJK  NAY  N  N     0  -0.426  -36.3755    0.2751  -1.8866
 NJK  CAX  C  CR66  0   0.197  -35.2391    0.2033  -1.1584
 NJK  CAW  C  CR16  0  -0.181  -34.4843    1.3713  -0.9209
 NJK  CAV  C  CR16  0  -0.288  -33.3389    1.2865  -0.1826
 NJK  HBI  H  HCR6  0   0.289  -29.9562   -7.5185  -1.9095
 NJK  HBJ  H  HCR6  0   0.275  -31.7847   -8.1555  -0.3599
 NJK  HBK  H  HCR6  0   0.271  -31.7051   -7.4483   2.0122
 NJK  HBL  H  HCR6  0   0.284  -29.7904   -6.1101   2.8333
 NJK  HAG  H  HCR6  0   0.276  -23.8213   -6.2622   1.4507
 NJK  HAF  H  HCR6  0   0.283  -22.9249   -8.5664   1.2943
 NJK  HAI  H  HCR6  0   0.280  -26.9907   -9.9721   1.3166
 NJK  HAE  H  HCH2  0   0.232  -25.9000  -11.7472   0.3077
 NJK  HAD  H  HCH2  0   0.232  -25.8329  -11.8538   2.0721
 NJK  HAB  H  HCH3  0   0.240  -25.0096  -13.9418   1.0331
 NJK  HAC  H  HCH3  0   0.237  -23.7724  -13.0569   0.1439
 NJK  HAA  H  HCH3  0   0.237  -23.6982  -13.1588   1.9114
 NJK  HAN  H  H     0   0.289  -29.5345   -3.3621   0.4903
 NJK  HAR  H  H     0   0.262  -30.9329   -3.7228   2.4958
 NJK  HAS  H  H     0   0.267  -29.5774   -3.2958   3.5522
 NJK  HAO  H  H     0   0.251  -28.0723   -1.2957   2.2148
 NJK  HAP  H  H     0   0.258  -28.8748   -0.9810   0.6667
 NJK  HAQ  H  H     0   0.268  -30.2468   -0.9591   3.2751
 NJK  HBM  H  HNH1  0   0.408  -32.0411   -2.0471   1.3361
 NJK  HBB  H  HCR6  0   0.285  -35.1642   -3.1258  -0.4370
 NJK  HBA  H  HCR6  0   0.282  -37.2647   -2.9596  -1.7870
 NJK  HAZ  H  HCR6  0   0.275  -37.9543   -0.7508  -2.6679
 NJK  HAW  H  HCR6  0   0.283  -34.8268    2.3141  -1.3272
 NJK  HAV  H  HCR6  0   0.279  -32.7373    2.1609   0.0184

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
 NJK  CAZ  CBA  aromatic  1.413  0.020  1.413
 NJK  CAZ  NAY  aromatic  1.306  0.020  1.306
 NJK  CBA  CBB  aromatic  1.364  0.020  1.364
 NJK  FBH  CBG  single    1.337  0.020  1.337
 NJK  CBI  CBG  aromatic  1.378  0.020  1.378
 NJK  CBI  CBJ  aromatic  1.389  0.020  1.389
 NJK  NAY  CAX  aromatic  1.352  0.020  1.352
 NJK  CBB  CBC  aromatic  1.413  0.020  1.413
 NJK  CBG  CBF  aromatic  1.385  0.020  1.385
 NJK  CBJ  CBK  aromatic  1.388  0.020  1.388
 NJK  CAX  CBC  aromatic  1.415  0.020  1.415
 NJK  CAX  CAW  aromatic  1.411  0.020  1.411
 NJK  CBC  NBD  aromatic  1.347  0.020  1.347
 NJK  CAW  CAV  aromatic  1.365  0.020  1.365
 NJK  NBD  CAU  aromatic  1.307  0.020  1.307
 NJK  CAU  CAV  aromatic  1.411  0.020  1.411
 NJK  CAU  CAS  single    1.505  0.020  1.505
 NJK  CBF  NBE  single    1.415  0.020  1.415
 NJK  CBF  CBL  aromatic  1.385  0.020  1.385
 NJK  CBK  CBL  aromatic  1.387  0.020  1.387
 NJK  CAN  CAO  single    1.538  0.020  1.538
 NJK  CAN  CAM  single    1.478  0.020  1.478
 NJK  CAN  CAQ  single    1.549  0.020  1.549
 NJK  CAO  CAP  single    1.544  0.020  1.544
 NJK  NBE  CAM  aromatic  1.365  0.020  1.365
 NJK  NBE  CAJ  aromatic  1.365  0.020  1.365
 NJK  NAR  CAS  single    1.334  0.020  1.334
 NJK  NAR  CAP  single    1.443  0.020  1.443
 NJK  CAS  OAT  double    1.224  0.020  1.224
 NJK  CAF  CAE  aromatic  1.377  0.020  1.377
 NJK  CAF  CAG  aromatic  1.396  0.020  1.396
 NJK  CAM  NAL  aromatic  1.301  0.020  1.301
 NJK  CAE  CAD  aromatic  1.396  0.020  1.396
 NJK  CAJ  CAG  single    1.460  0.020  1.460
 NJK  CAJ  NAK  aromatic  1.303  0.020  1.303
 NJK  CAG  NAH  aromatic  1.323  0.020  1.323
 NJK  CAA  CAB  single    1.509  0.020  1.509
 NJK  NAL  NAK  aromatic  1.353  0.020  1.353
 NJK  CAQ  CAP  single    1.537  0.020  1.537
 NJK  CAD  OAC  single    1.336  0.020  1.336
 NJK  CAD  CAI  aromatic  1.396  0.020  1.396
 NJK  OAC  CAB  single    1.426  0.020  1.426
 NJK  NAH  CAI  aromatic  1.324  0.020  1.324
 NJK  CBI  HBI  single    0.930  0.020  1.080
 NJK  CBJ  HBJ  single    0.930  0.020  1.080
 NJK  CBK  HBK  single    0.930  0.020  1.080
 NJK  CBL  HBL  single    0.930  0.020  1.080
 NJK  CAF  HAG  single    0.930  0.020  1.080
 NJK  CAE  HAF  single    0.930  0.020  1.080
 NJK  CAI  HAI  single    0.930  0.020  1.080
 NJK  CAB  HAE  single    0.970  0.020  1.090
 NJK  CAB  HAD  single    0.970  0.020  1.090
 NJK  CAA  HAB  single    0.970  0.020  1.090
 NJK  CAA  HAC  single    0.970  0.020  1.090
 NJK  CAA  HAA  single    0.970  0.020  1.090
 NJK  CAN  HAN  single    0.970  0.020  1.090
 NJK  CAQ  HAR  single    0.970  0.020  1.090
 NJK  CAQ  HAS  single    0.970  0.020  1.090
 NJK  CAO  HAO  single    0.970  0.020  1.090
 NJK  CAO  HAP  single    0.970  0.020  1.090
 NJK  CAP  HAQ  single    0.970  0.020  1.090
 NJK  NAR  HBM  single    0.860  0.020  1.020
 NJK  CBB  HBB  single    0.930  0.020  1.080
 NJK  CBA  HBA  single    0.930  0.020  1.080
 NJK  CAZ  HAZ  single    0.930  0.020  1.080
 NJK  CAW  HAW  single    0.930  0.020  1.080
 NJK  CAV  HAV  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
 NJK  CBF  CBG  CBI  121.66  3.000
 NJK  CBF  CBG  FBH  118.37  3.000
 NJK  CBI  CBG  FBH  119.97  3.000
 NJK  HBI  CBI  CBJ  121.26  3.000
 NJK  HBI  CBI  CBG  120.14  3.000
 NJK  CBJ  CBI  CBG  118.60  3.000
 NJK  HBJ  CBJ  CBK  120.11  3.000
 NJK  HBJ  CBJ  CBI  119.32  3.000
 NJK  CBK  CBJ  CBI  120.57  3.000
 NJK  HBK  CBK  CBL  119.75  3.000
 NJK  HBK  CBK  CBJ  120.32  3.000
 NJK  CBL  CBK  CBJ  119.93  3.000
 NJK  HBL  CBL  CBF  119.35  3.000
 NJK  HBL  CBL  CBK  120.71  3.000
 NJK  CBF  CBL  CBK  119.94  3.000
 NJK  NBE  CBF  CBL  121.17  3.000
 NJK  CBL  CBF  CBG  119.30  3.000
 NJK  NBE  CBF  CBG  119.51  3.000
 NJK  CAM  NBE  CAJ  105.07  3.000
 NJK  CAJ  NBE  CBF  129.63  3.000
 NJK  CAM  NBE  CBF  125.12  3.000
 NJK  NAK  CAJ  CAG  125.01  3.000
 NJK  NAK  CAJ  NBE  109.16  3.000
 NJK  CAG  CAJ  NBE  125.83  3.000
 NJK  NAH  CAG  CAF  122.05  3.000
 NJK  NAH  CAG  CAJ  117.73  3.000
 NJK  CAF  CAG  CAJ  120.21  3.000
 NJK  HAG  CAF  CAE  120.50  3.000
 NJK  HAG  CAF  CAG  120.80  3.000
 NJK  CAE  CAF  CAG  118.70  3.000
 NJK  HAF  CAE  CAD  120.02  3.000
 NJK  HAF  CAE  CAF  120.66  3.000
 NJK  CAD  CAE  CAF  119.32  3.000
 NJK  CAI  NAH  CAG  119.67  3.000
 NJK  HAI  CAI  CAD  121.65  3.000
 NJK  HAI  CAI  NAH  115.78  3.000
 NJK  CAD  CAI  NAH  122.57  3.000
 NJK  OAC  CAD  CAI  125.03  3.000
 NJK  CAI  CAD  CAE  117.68  3.000
 NJK  OAC  CAD  CAE  117.28  3.000
 NJK  CAB  OAC  CAD  119.14  3.000
 NJK  HAD  CAB  HAE  107.81  3.000
 NJK  HAD  CAB  CAA  110.58  3.000
 NJK  HAE  CAB  CAA  110.58  3.000
 NJK  HAD  CAB  OAC  109.97  3.000
 NJK  HAE  CAB  OAC  110.05  3.000
 NJK  CAA  CAB  OAC  107.87  3.000
 NJK  HAA  CAA  HAC  108.75  3.000
 NJK  HAA  CAA  HAB  107.88  3.000
 NJK  HAC  CAA  HAB  107.89  3.000
 NJK  HAA  CAA  CAB  111.42  3.000
 NJK  HAC  CAA  CAB  111.42  3.000
 NJK  HAB  CAA  CAB  109.34  3.000
 NJK  NAL  NAK  CAJ  108.30  3.000
 NJK  CAM  NAL  NAK  108.12  3.000
 NJK  CAN  CAM  NAL  126.85  3.000
 NJK  NAL  CAM  NBE  109.35  3.000
 NJK  CAN  CAM  NBE  123.80  3.000
 NJK  HAN  CAN  CAO  111.08  3.000
 NJK  HAN  CAN  CAQ  110.19  3.000
 NJK  CAO  CAN  CAQ   88.23  3.000
 NJK  HAN  CAN  CAM  109.48  3.000
 NJK  CAQ  CAN  CAM  118.76  3.000
 NJK  CAO  CAN  CAM  117.59  3.000
 NJK  HAS  CAQ  HAR  108.61  3.000
 NJK  HAS  CAQ  CAP  111.29  3.000
 NJK  HAR  CAQ  CAP  117.60  3.000
 NJK  HAS  CAQ  CAN  112.11  3.000
 NJK  HAR  CAQ  CAN  117.36  3.000
 NJK  CAP  CAQ  CAN   88.80  3.000
 NJK  HAP  CAO  HAO  108.91  3.000
 NJK  HAP  CAO  CAP  117.59  3.000
 NJK  HAO  CAO  CAP  111.01  3.000
 NJK  HAP  CAO  CAN  117.35  3.000
 NJK  HAO  CAO  CAN  111.88  3.000
 NJK  CAP  CAO  CAN   88.95  3.000
 NJK  HAQ  CAP  NAR  109.91  3.000
 NJK  HAQ  CAP  CAO  115.76  3.000
 NJK  NAR  CAP  CAO  113.86  3.000
 NJK  HAQ  CAP  CAQ  116.27  3.000
 NJK  NAR  CAP  CAQ  111.20  3.000
 NJK  CAO  CAP  CAQ   88.48  3.000
 NJK  HBM  NAR  CAS  117.58  3.000
 NJK  HBM  NAR  CAP  120.24  3.000
 NJK  CAS  NAR  CAP  122.17  3.000
 NJK  CAU  CAS  OAT  121.00  3.000
 NJK  OAT  CAS  NAR  124.06  3.000
 NJK  CAU  CAS  NAR  114.94  3.000
 NJK  CAV  CAU  NBD  123.49  3.000
 NJK  CAV  CAU  CAS  119.01  3.000
 NJK  NBD  CAU  CAS  117.50  3.000
 NJK  CBC  NBD  CAU  118.80  3.000
 NJK  CAX  CBC  CBB  117.98  3.000
 NJK  CAX  CBC  NBD  122.19  3.000
 NJK  CBB  CBC  NBD  119.83  3.000
 NJK  HBB  CBB  CBA  122.05  3.000
 NJK  HBB  CBB  CBC  119.40  3.000
 NJK  CBA  CBB  CBC  118.55  3.000
 NJK  HBA  CBA  CAZ  119.59  3.000
 NJK  HBA  CBA  CBB  121.44  3.000
 NJK  CAZ  CBA  CBB  118.98  3.000
 NJK  HAZ  CAZ  NAY  116.72  3.000
 NJK  HAZ  CAZ  CBA  119.21  3.000
 NJK  NAY  CAZ  CBA  124.07  3.000
 NJK  CAX  NAY  CAZ  117.83  3.000
 NJK  CAW  CAX  NAY  119.77  3.000
 NJK  CAW  CAX  CBC  117.63  3.000
 NJK  NAY  CAX  CBC  122.60  3.000
 NJK  HAW  CAW  CAV  121.50  3.000
 NJK  HAW  CAW  CAX  119.26  3.000
 NJK  CAV  CAW  CAX  119.24  3.000
 NJK  HAV  CAV  CAW  121.16  3.000
 NJK  HAV  CAV  CAU  120.19  3.000
 NJK  CAW  CAV  CAU  118.64  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
 NJK  CONST_01  CBK  CBJ  CBI  CBG    0.00   0.0  0
 NJK  CONST_04  CBK  CBL  CBF  CBG    0.00   0.0  0
 NJK  CONST_05  NBE  CBF  CBG  CBI  180.00   0.0  0
 NJK  CONST_06  CBL  CBF  CBG  CBI    0.00   0.0  0
 NJK  CONST_07  CBL  CBK  CBJ  CBI    0.00   0.0  0
 NJK  CONST_08  CBF  CBG  CBI  CBJ    0.00   0.0  0
 NJK  CONST_09  CBF  CBL  CBK  CBJ    0.00   0.0  0
 NJK  CONST_10  NBE  CBF  CBL  CBK  180.00   0.0  0
 NJK  CONST_13  NAL  CAM  NBE  CBF  180.00   0.0  0
 NJK  CONST_14  CAG  CAJ  NBE  CBF    0.00   0.0  0
 NJK  CONST_15  NAK  CAJ  NBE  CBF  180.00   0.0  0
 NJK  CONST_16  NAK  NAL  CAM  NBE    0.00   0.0  0
 NJK  CONST_17  CAF  CAG  CAJ  NBE  180.00   0.0  0
 NJK  CONST_18  NAH  CAG  CAJ  NBE    0.00   0.0  0
 NJK  CONST_19  NAL  NAK  CAJ  NBE    0.00   0.0  0
 NJK  CONST_20  NAL  CAM  NBE  CAJ    0.00   0.0  0
 NJK  CONST_21  CAE  CAF  CAG  CAJ  180.00   0.0  0
 NJK  CONST_22  CAI  NAH  CAG  CAJ  180.00   0.0  0
 NJK  CONST_23  CAM  NAL  NAK  CAJ    0.00   0.0  0
 NJK  CONST_24  CAD  CAE  CAF  CAG    0.00   0.0  0
 NJK  CONST_25  CAM  NBE  CAJ  CAG  180.00   0.0  0
 NJK  CONST_26  NAL  NAK  CAJ  CAG  180.00   0.0  0
 NJK  CONST_27  CAD  CAI  NAH  CAG    0.00   0.0  0
 NJK  CONST_28  CAI  CAD  CAE  CAF    0.00   0.0  0
 NJK  CONST_29  NAK  CAJ  CAG  CAF    0.00   0.0  0
 NJK  CONST_30  CAI  NAH  CAG  CAF    0.00   0.0  0
 NJK  CONST_31  NAH  CAG  CAF  CAE    0.00   0.0  0
 NJK  CONST_32  NAH  CAI  CAD  CAE    0.00   0.0  0
 NJK  CONST_33  NAK  CAJ  CAG  NAH  180.00   0.0  0
 NJK  CONST_34  CAM  NBE  CAJ  NAK    0.00   0.0  0
 NJK  CONST_35  CBB  CBC  NBD  CAU  180.00   0.0  0
 NJK  CONST_36  CAX  CBC  NBD  CAU    0.00   0.0  0
 NJK  CONST_37  CAX  CAW  CAV  CAU    0.00   0.0  0
 NJK  CONST_38  CBA  CBB  CBC  NBD  180.00   0.0  0
 NJK  CONST_39  NAY  CAX  CBC  NBD  180.00   0.0  0
 NJK  CONST_40  CAW  CAX  CBC  NBD    0.00   0.0  0
 NJK  CONST_41  CAW  CAV  CAU  NBD    0.00   0.0  0
 NJK  CONST_42  CAZ  CBA  CBB  CBC    0.00   0.0  0
 NJK  CONST_43  CAZ  NAY  CAX  CBC    0.00   0.0  0
 NJK  CONST_44  CAV  CAW  CAX  CBC    0.00   0.0  0
 NJK  CONST_45  CAV  CAU  NBD  CBC    0.00   0.0  0
 NJK  CONST_46  NAY  CAZ  CBA  CBB    0.00   0.0  0
 NJK  CONST_47  NAY  CAX  CBC  CBB    0.00   0.0  0
 NJK  CONST_48  CAW  CAX  CBC  CBB  180.00   0.0  0
 NJK  CONST_49  CAX  NAY  CAZ  CBA    0.00   0.0  0
 NJK  CONST_50  CAX  CBC  CBB  CBA    0.00   0.0  0
 NJK  CONST_51  CAW  CAX  NAY  CAZ  180.00   0.0  0
 NJK  CONST_52  CAV  CAW  CAX  NAY  180.00   0.0  0
 NJK  CONST_53  CAN  CAM  NBE  CBF    0.00   0.0  0
 NJK  CONST_54  CAN  CAM  NBE  CAJ  180.00   0.0  0
 NJK  CONST_55  CAN  CAM  NAL  NAK  180.00   0.0  0
 NJK  CONST_56  CBJ  CBI  CBG  FBH  180.00   0.0  0
 NJK  CONST_57  NBE  CBF  CBG  FBH    0.00   0.0  0
 NJK  CONST_58  CBL  CBF  CBG  FBH  180.00   0.0  0
 NJK  CONST_59  OAC  CAD  CAE  CAF  180.00   0.0  0
 NJK  CONST_60  OAC  CAD  CAI  NAH  180.00   0.0  0
 NJK  CONST_61  CBC  NBD  CAU  CAS  180.00   0.0  0
 NJK  CONST_62  CAW  CAV  CAU  CAS  180.00   0.0  0
 NJK  CONST_63  HBJ  CBJ  CBI  CBG  180.00   0.0  0
 NJK  CONST_64  HBL  CBL  CBF  CBG  180.00   0.0  0
 NJK  CONST_65  HBK  CBK  CBJ  CBI  180.00   0.0  0
 NJK  CONST_66  HBI  CBI  CBJ  CBK  180.00   0.0  0
 NJK  CONST_67  HAG  CAF  CAG  CAJ    0.00   0.0  0
 NJK  CONST_68  HAF  CAE  CAF  CAG  180.00   0.0  0
 NJK  CONST_69  HAI  CAI  NAH  CAG  180.00   0.0  0
 NJK  CONST_70  HAW  CAW  CAV  CAU  180.00   0.0  0
 NJK  CONST_71  HBB  CBB  CBC  NBD    0.00   0.0  0
 NJK  CONST_72  HAV  CAV  CAU  NBD  180.00   0.0  0
 NJK  CONST_73  HBA  CBA  CBB  CBC  180.00   0.0  0
 NJK  CONST_74  HAZ  CAZ  CBA  CBB  180.00   0.0  0
 NJK  CONST_75  CAU  CAS  NAR  CAP  180.00   0.0  0
 NJK  CONST_76  OAT  CAS  NAR  CAP    0.00   0.0  0
 NJK  CONST_77  HBM  NAR  CAS  CAU    0.00   0.0  0
 NJK  Var_01    NBD  CAU  CAS  NAR   -0.29  30.0  2
 NJK  Var_02    CAA  CAB  OAC  CAD  179.79  30.0  3
 NJK  Var_03    HAB  CAA  CAB  OAC  179.67  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
 NJK  chir_01  CAN  CAO  CAM  CAQ  negativ
 NJK  chir_02  CAP  NAR  CAO  CAQ  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
 NJK  plan-1  CBF  0.020
 NJK  plan-1  NBE  0.020
 NJK  plan-1  CAJ  0.020
 NJK  plan-1  CAG  0.020
 NJK  plan-1  NAK  0.020
 NJK  plan-1  NAL  0.020
 NJK  plan-1  CAM  0.020
 NJK  plan-1  CAN  0.020
 NJK  plan-2  FBH  0.020
 NJK  plan-2  CBG  0.020
 NJK  plan-2  CBI  0.020
 NJK  plan-2  CBJ  0.020
 NJK  plan-2  CBK  0.020
 NJK  plan-2  CBL  0.020
 NJK  plan-2  CBF  0.020
 NJK  plan-2  NBE  0.020
 NJK  plan-2  HBI  0.020
 NJK  plan-2  HBJ  0.020
 NJK  plan-2  HBK  0.020
 NJK  plan-2  HBL  0.020
 NJK  plan-3  CAJ  0.020
 NJK  plan-3  CAG  0.020
 NJK  plan-3  CAF  0.020
 NJK  plan-3  CAE  0.020
 NJK  plan-3  NAH  0.020
 NJK  plan-3  CAI  0.020
 NJK  plan-3  CAD  0.020
 NJK  plan-3  OAC  0.020
 NJK  plan-3  HAG  0.020
 NJK  plan-3  HAF  0.020
 NJK  plan-3  HAI  0.020
 NJK  plan-4  CAS  0.020
 NJK  plan-4  CAU  0.020
 NJK  plan-4  NBD  0.020
 NJK  plan-4  CBC  0.020
 NJK  plan-4  CBB  0.020
 NJK  plan-4  CBA  0.020
 NJK  plan-4  CAZ  0.020
 NJK  plan-4  NAY  0.020
 NJK  plan-4  CAX  0.020
 NJK  plan-4  CAW  0.020
 NJK  plan-4  CAV  0.020
 NJK  plan-4  HBB  0.020
 NJK  plan-4  HBA  0.020
 NJK  plan-4  HAZ  0.020
 NJK  plan-4  HAW  0.020
 NJK  plan-4  HAV  0.020
 NJK  plan-5  CAP  0.020
 NJK  plan-5  NAR  0.020
 NJK  plan-5  CAS  0.020
 NJK  plan-5  OAT  0.020
 NJK  plan-5  CAU  0.020
 NJK  plan-5  HBM  0.020

