# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 13:02:20 2021
#   Inital geometry file: a 154 line input string
#   Ligand name: ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6
#
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
 NJN  NJN  ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide  ligand  62  37  .  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_NJN
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
 NJN  CAA  C  CH3   0  -0.682  42.9702  65.8308  176.9391
 NJN  CAB  C  CH2   0  -0.195  43.2628  67.2949  176.7179
 NJN  OAC  O  O2    0  -0.461  44.6752  67.4459  176.5861
 NJN  CAD  C  CR6   0   0.320  45.1774  68.6690  176.3939
 NJN  CAE  C  CR16  0  -0.157  46.5707  68.7668  176.2825
 NJN  NAF  N  N     0  -0.389  47.2018  69.9058  176.0925
 NJN  CAI  C  CR16  0  -0.291  44.4359  69.8421  176.2965
 NJN  CAH  C  CR16  0  -0.276  45.1085  71.0372  176.1004
 NJN  CAG  C  CR6   0   0.137  46.4938  71.0298  176.0039
 NJN  CAJ  C  CR5   0   0.406  47.2230  72.2747  175.7716
 NJN  NBE  N  NR5   0  -0.594  48.5265  72.5055  176.0945
 NJN  CBF  C  CR6   0   0.297  49.4366  71.6832  176.8154
 NJN  CBG  C  CR16  0  -0.246  50.4611  71.0392  176.1404
 NJN  CBH  C  CR16  0  -0.261  51.3714  70.2759  176.8565
 NJN  CBI  C  CR16  0  -0.240  51.2461  70.1519  178.2346
 NJN  CBJ  C  CR16  0  -0.261  50.2114  70.7977  178.8992
 NJN  CBK  C  CR16  0  -0.251  49.3042  71.5730  178.1909
 NJN  NAK  N  N     0  -0.329  46.7225  73.3393  175.2091
 NJN  NAL  N  N     0  -0.331  47.6900  74.2844  175.1609
 NJN  CAM  C  CR5   0   0.451  48.7691  73.7846  175.6929
 NJN  CAN  C  C     0  -0.384  50.0749  74.4594  175.8498
 NJN  CAQ  C  C     0  -0.414  50.1786  75.9345  175.4244
 NJN  CAO  C  C     0  -0.464  51.1989  74.1397  174.8332
 NJN  CAP  C  C     0  -0.104  51.5762  75.6299  174.8390
 NJN  NAR  N  NH1   0  -0.677  52.6583  75.8776  175.7607
 NJN  CAS  C  C     0   0.564  53.1274  77.1039  175.9896
 NJN  OAT  O  O     0  -0.488  52.7137  78.1008  175.4101
 NJN  CAU  C  CR6   0   0.002  54.2391  77.2319  177.0053
 NJN  CAV  C  CR66  0   0.245  54.7337  76.1881  177.8423
 NJN  NAW  N  N     0  -0.497  54.2225  74.9392  177.7724
 NJN  CAX  C  CR16  0  -0.035  54.6897  74.0077  178.5606
 NJN  CAY  C  CR16  0  -0.333  55.7158  74.2268  179.4994
 NJN  CAZ  C  CR16  0  -0.172  56.2582  75.4761  179.5904
 NJN  CBA  C  CR66  0   0.182  55.7740  76.5039  178.7513
 NJN  NBB  N  N     0  -0.417  56.3214  77.7345  178.8516
 NJN  CBC  C  CR16  0  -0.069  55.8564  78.6692  178.0688
 NJN  CBD  C  CR16  0  -0.350  54.8192  78.4658  177.1376
 NJN  HAB  H  HCH3  0   0.241  41.8954  65.6926  177.0529
 NJN  HAC  H  HCH3  0   0.238  43.2989  65.2254  176.0943
 NJN  HAA  H  HCH3  0   0.237  43.4541  65.4613  177.8432
 NJN  HAE  H  HCH2  0   0.232  42.9021  67.8913  177.5620
 NJN  HAD  H  HCH2  0   0.232  42.7625  67.6572  175.8141
 NJN  HAF  H  HCR6  0   0.267  47.1765  67.8687  176.3505
 NJN  HAI  H  HCR6  0   0.298  43.3577  69.8476  176.3749
 NJN  HAH  H  HCR6  0   0.277  44.5558  71.9639  176.0292
 NJN  HBG  H  HCR6  0   0.271  50.5437  71.1298  175.0649
 NJN  HBH  H  HCR6  0   0.265  52.1759  69.7744  176.3351
 NJN  HBI  H  HCR6  0   0.262  51.9557  69.5535  178.7910
 NJN  HBJ  H  HCR6  0   0.265  50.1126  70.7044  179.9727
 NJN  HBK  H  HCR6  0   0.271  48.5004  72.0886  178.7011
 NJN  HAN  H  H     0   0.284  50.4378  74.3163  176.8716
 NJN  HAS  H  H     0   0.256  50.1116  76.6889  176.2070
 NJN  HAR  H  H     0   0.250  49.4686  76.1748  174.6331
 NJN  HAP  H  H     0   0.268  50.7961  73.8396  173.8662
 NJN  HAO  H  H     0   0.256  51.9656  73.4240  175.1325
 NJN  HAQ  H  H     0   0.266  51.8007  76.0774  173.8705
 NJN  HBL  H  HNH1  0   0.423  53.0304  75.1250  176.3370
 NJN  HAX  H  HCR6  0   0.274  54.2461  73.0232  178.4651
 NJN  HAY  H  HCR6  0   0.285  56.0560  73.4137  180.1253
 NJN  HAZ  H  HCR6  0   0.287  57.0521  75.7027  180.2906
 NJN  HBC  H  HCR6  0   0.278  56.3061  79.6525  178.1555
 NJN  HBD  H  HCR6  0   0.281  54.4900  79.2955  176.5276

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
 NJN  CAE  NAF  aromatic  1.316  0.020  1.316
 NJN  CAE  CAD  aromatic  1.401  0.020  1.401
 NJN  NAF  CAG  aromatic  1.331  0.020  1.331
 NJN  NAK  NAL  aromatic  1.353  0.020  1.353
 NJN  NAK  CAJ  aromatic  1.304  0.020  1.304
 NJN  OAC  CAD  single    1.336  0.020  1.336
 NJN  OAC  CAB  single    1.427  0.020  1.427
 NJN  OAT  CAS  double    1.225  0.020  1.225
 NJN  NAL  CAM  aromatic  1.303  0.020  1.303
 NJN  CAD  CAI  aromatic  1.391  0.020  1.391
 NJN  CAP  CAO  single    1.537  0.020  1.537
 NJN  CAP  NAR  single    1.443  0.020  1.443
 NJN  CAP  CAQ  single    1.546  0.020  1.546
 NJN  CAA  CAB  single    1.509  0.020  1.509
 NJN  CAG  CAJ  single    1.461  0.020  1.461
 NJN  CAG  CAH  aromatic  1.389  0.020  1.389
 NJN  CAJ  NBE  aromatic  1.363  0.020  1.363
 NJN  CAS  NAR  single    1.333  0.020  1.333
 NJN  CAS  CAU  single    1.511  0.020  1.511
 NJN  CAO  CAN  single    1.549  0.020  1.549
 NJN  CAM  NBE  aromatic  1.362  0.020  1.362
 NJN  CAM  CAN  single    1.478  0.020  1.478
 NJN  CAI  CAH  aromatic  1.385  0.020  1.385
 NJN  CAQ  CAN  single    1.539  0.020  1.539
 NJN  CBD  CAU  aromatic  1.370  0.020  1.370
 NJN  CBD  CBC  aromatic  1.409  0.020  1.409
 NJN  NBE  CBF  single    1.423  0.020  1.423
 NJN  CAU  CAV  aromatic  1.426  0.020  1.426
 NJN  CBC  NBB  aromatic  1.305  0.020  1.305
 NJN  CBG  CBF  aromatic  1.386  0.020  1.386
 NJN  CBG  CBH  aromatic  1.387  0.020  1.387
 NJN  CAV  NAW  aromatic  1.351  0.020  1.351
 NJN  CAV  CBA  aromatic  1.417  0.020  1.417
 NJN  CBF  CBK  aromatic  1.386  0.020  1.386
 NJN  NAW  CAX  aromatic  1.307  0.020  1.307
 NJN  NBB  CBA  aromatic  1.351  0.020  1.351
 NJN  CBA  CAZ  aromatic  1.412  0.020  1.412
 NJN  CAX  CAY  aromatic  1.408  0.020  1.408
 NJN  CBH  CBI  aromatic  1.389  0.020  1.389
 NJN  CAZ  CAY  aromatic  1.365  0.020  1.365
 NJN  CBK  CBJ  aromatic  1.388  0.020  1.388
 NJN  CBI  CBJ  aromatic  1.389  0.020  1.389
 NJN  CAA  HAB  single    0.970  0.020  1.090
 NJN  CAA  HAC  single    0.970  0.020  1.090
 NJN  CAA  HAA  single    0.970  0.020  1.090
 NJN  CAB  HAE  single    0.970  0.020  1.090
 NJN  CAB  HAD  single    0.970  0.020  1.090
 NJN  CAE  HAF  single    0.930  0.020  1.080
 NJN  CAI  HAI  single    0.930  0.020  1.080
 NJN  CAH  HAH  single    0.930  0.020  1.080
 NJN  CBG  HBG  single    0.930  0.020  1.080
 NJN  CBH  HBH  single    0.930  0.020  1.080
 NJN  CBI  HBI  single    0.930  0.020  1.080
 NJN  CBJ  HBJ  single    0.930  0.020  1.080
 NJN  CBK  HBK  single    0.930  0.020  1.080
 NJN  CAN  HAN  single    0.970  0.020  1.090
 NJN  CAQ  HAS  single    0.970  0.020  1.090
 NJN  CAQ  HAR  single    0.970  0.020  1.090
 NJN  CAO  HAP  single    0.970  0.020  1.090
 NJN  CAO  HAO  single    0.970  0.020  1.090
 NJN  CAP  HAQ  single    0.970  0.020  1.090
 NJN  NAR  HBL  single    0.860  0.020  1.020
 NJN  CAX  HAX  single    0.930  0.020  1.080
 NJN  CAY  HAY  single    0.930  0.020  1.080
 NJN  CAZ  HAZ  single    0.930  0.020  1.080
 NJN  CBC  HBC  single    0.930  0.020  1.080
 NJN  CBD  HBD  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
 NJN  HAA  CAA  HAC  108.70  3.000
 NJN  HAA  CAA  HAB  107.96  3.000
 NJN  HAC  CAA  HAB  107.94  3.000
 NJN  HAA  CAA  CAB  111.37  3.000
 NJN  HAC  CAA  CAB  111.51  3.000
 NJN  HAB  CAA  CAB  109.24  3.000
 NJN  HAD  CAB  HAE  107.80  3.000
 NJN  HAD  CAB  OAC  109.95  3.000
 NJN  HAE  CAB  OAC  109.87  3.000
 NJN  HAD  CAB  CAA  110.70  3.000
 NJN  HAE  CAB  CAA  110.59  3.000
 NJN  OAC  CAB  CAA  107.95  3.000
 NJN  CAD  OAC  CAB  118.84  3.000
 NJN  CAI  CAD  CAE  117.75  3.000
 NJN  CAI  CAD  OAC  125.57  3.000
 NJN  CAE  CAD  OAC  116.69  3.000
 NJN  HAF  CAE  NAF  117.23  3.000
 NJN  HAF  CAE  CAD  119.49  3.000
 NJN  NAF  CAE  CAD  123.29  3.000
 NJN  CAG  NAF  CAE  119.03  3.000
 NJN  HAI  CAI  CAH  119.34  3.000
 NJN  HAI  CAI  CAD  122.06  3.000
 NJN  CAH  CAI  CAD  118.59  3.000
 NJN  HAH  CAH  CAG  120.66  3.000
 NJN  HAH  CAH  CAI  120.03  3.000
 NJN  CAG  CAH  CAI  119.31  3.000
 NJN  CAJ  CAG  CAH  120.28  3.000
 NJN  CAH  CAG  NAF  122.03  3.000
 NJN  CAJ  CAG  NAF  117.67  3.000
 NJN  NAK  CAJ  NBE  109.34  3.000
 NJN  NBE  CAJ  CAG  125.73  3.000
 NJN  NAK  CAJ  CAG  124.93  3.000
 NJN  CAM  NBE  CBF  125.31  3.000
 NJN  CBF  NBE  CAJ  129.35  3.000
 NJN  CAM  NBE  CAJ  105.04  3.000
 NJN  CBK  CBF  CBG  121.13  3.000
 NJN  CBK  CBF  NBE  119.19  3.000
 NJN  CBG  CBF  NBE  119.66  3.000
 NJN  HBG  CBG  CBH  120.60  3.000
 NJN  HBG  CBG  CBF  120.10  3.000
 NJN  CBH  CBG  CBF  119.31  3.000
 NJN  HBH  CBH  CBI  120.24  3.000
 NJN  HBH  CBH  CBG  119.62  3.000
 NJN  CBI  CBH  CBG  120.14  3.000
 NJN  HBI  CBI  CBJ  119.97  3.000
 NJN  HBI  CBI  CBH  120.02  3.000
 NJN  CBJ  CBI  CBH  120.02  3.000
 NJN  HBJ  CBJ  CBK  119.66  3.000
 NJN  HBJ  CBJ  CBI  120.17  3.000
 NJN  CBK  CBJ  CBI  120.17  3.000
 NJN  HBK  CBK  CBJ  120.73  3.000
 NJN  HBK  CBK  CBF  120.04  3.000
 NJN  CBJ  CBK  CBF  119.24  3.000
 NJN  NAL  NAK  CAJ  108.12  3.000
 NJN  CAM  NAL  NAK  108.04  3.000
 NJN  CAN  CAM  NAL  126.86  3.000
 NJN  CAN  CAM  NBE  123.69  3.000
 NJN  NAL  CAM  NBE  109.45  3.000
 NJN  HAN  CAN  CAO  110.21  3.000
 NJN  HAN  CAN  CAQ  111.18  3.000
 NJN  CAO  CAN  CAQ   88.14  3.000
 NJN  HAN  CAN  CAM  109.42  3.000
 NJN  CAQ  CAN  CAM  117.89  3.000
 NJN  CAO  CAN  CAM  118.50  3.000
 NJN  HAR  CAQ  HAS  109.20  3.000
 NJN  HAR  CAQ  CAP  110.95  3.000
 NJN  HAS  CAQ  CAP  117.67  3.000
 NJN  HAR  CAQ  CAN  111.60  3.000
 NJN  HAS  CAQ  CAN  117.47  3.000
 NJN  CAP  CAQ  CAN   88.67  3.000
 NJN  HAO  CAO  HAP  108.83  3.000
 NJN  HAO  CAO  CAP  117.55  3.000
 NJN  HAP  CAO  CAP  111.16  3.000
 NJN  HAO  CAO  CAN  117.74  3.000
 NJN  HAP  CAO  CAN  111.78  3.000
 NJN  CAP  CAO  CAN   88.60  3.000
 NJN  HAQ  CAP  NAR  110.04  3.000
 NJN  HAQ  CAP  CAO  116.43  3.000
 NJN  NAR  CAP  CAO  110.66  3.000
 NJN  HAQ  CAP  CAQ  116.22  3.000
 NJN  NAR  CAP  CAQ  113.73  3.000
 NJN  CAO  CAP  CAQ   88.31  3.000
 NJN  HBL  NAR  CAS  117.01  3.000
 NJN  HBL  NAR  CAP  120.58  3.000
 NJN  CAS  NAR  CAP  122.11  3.000
 NJN  CAU  CAS  OAT  119.83  3.000
 NJN  CAU  CAS  NAR  116.89  3.000
 NJN  OAT  CAS  NAR  123.28  3.000
 NJN  CBD  CAU  CAV  117.10  3.000
 NJN  CAV  CAU  CAS  125.98  3.000
 NJN  CBD  CAU  CAS  116.92  3.000
 NJN  CBA  CAV  NAW  121.12  3.000
 NJN  CBA  CAV  CAU  117.90  3.000
 NJN  NAW  CAV  CAU  120.98  3.000
 NJN  CAX  NAW  CAV  119.50  3.000
 NJN  HAX  CAX  CAY  119.89  3.000
 NJN  HAX  CAX  NAW  116.61  3.000
 NJN  CAY  CAX  NAW  123.50  3.000
 NJN  HAY  CAY  CAZ  121.65  3.000
 NJN  HAY  CAY  CAX  119.90  3.000
 NJN  CAZ  CAY  CAX  118.45  3.000
 NJN  HAZ  CAZ  CBA  118.91  3.000
 NJN  HAZ  CAZ  CAY  121.74  3.000
 NJN  CBA  CAZ  CAY  119.35  3.000
 NJN  NBB  CBA  CAZ  118.68  3.000
 NJN  CAZ  CBA  CAV  118.07  3.000
 NJN  NBB  CBA  CAV  123.24  3.000
 NJN  CBC  NBB  CBA  117.63  3.000
 NJN  HBC  CBC  CBD  119.28  3.000
 NJN  HBC  CBC  NBB  116.98  3.000
 NJN  CBD  CBC  NBB  123.75  3.000
 NJN  HBD  CBD  CBC  119.10  3.000
 NJN  HBD  CBD  CAU  120.52  3.000
 NJN  CBC  CBD  CAU  120.38  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
 NJN  CONST_01  CAG  NAF  CAE  CAD    0.00   0.0  0
 NJN  CONST_02  CAG  CAH  CAI  CAD    0.00   0.0  0
 NJN  CONST_03  CAJ  CAG  NAF  CAE  180.00   0.0  0
 NJN  CONST_04  CAH  CAG  NAF  CAE    0.00   0.0  0
 NJN  CONST_05  CAH  CAI  CAD  CAE    0.00   0.0  0
 NJN  CONST_06  CAI  CAD  CAE  NAF    0.00   0.0  0
 NJN  CONST_09  CAI  CAH  CAG  NAF    0.00   0.0  0
 NJN  CONST_10  CAJ  CAG  CAH  CAI  180.00   0.0  0
 NJN  CONST_13  NAL  NAK  CAJ  CAG  180.00   0.0  0
 NJN  CONST_14  CAM  NBE  CAJ  CAG  180.00   0.0  0
 NJN  CONST_15  CBF  NBE  CAJ  CAG    0.00   0.0  0
 NJN  CONST_16  CAM  NAL  NAK  CAJ    0.00   0.0  0
 NJN  CONST_17  NAL  CAM  NBE  CAJ    0.00   0.0  0
 NJN  CONST_20  NAL  NAK  CAJ  NBE    0.00   0.0  0
 NJN  CONST_21  NAK  NAL  CAM  NBE    0.00   0.0  0
 NJN  CONST_22  CBH  CBG  CBF  NBE  180.00   0.0  0
 NJN  CONST_23  CBJ  CBK  CBF  NBE  180.00   0.0  0
 NJN  CONST_24  NAK  CAJ  NBE  CBF  180.00   0.0  0
 NJN  CONST_25  NAL  CAM  NBE  CBF  180.00   0.0  0
 NJN  CONST_26  CBI  CBH  CBG  CBF    0.00   0.0  0
 NJN  CONST_27  CBI  CBJ  CBK  CBF    0.00   0.0  0
 NJN  CONST_29  CBJ  CBK  CBF  CBG    0.00   0.0  0
 NJN  CONST_30  CBJ  CBI  CBH  CBG    0.00   0.0  0
 NJN  CONST_31  CBK  CBF  CBG  CBH    0.00   0.0  0
 NJN  CONST_32  CBK  CBJ  CBI  CBH    0.00   0.0  0
 NJN  CONST_34  CAM  NBE  CAJ  NAK    0.00   0.0  0
 NJN  CONST_35  NBB  CBC  CBD  CAU    0.00   0.0  0
 NJN  CONST_36  CAX  NAW  CAV  CAU  180.00   0.0  0
 NJN  CONST_37  NBB  CBA  CAV  CAU    0.00   0.0  0
 NJN  CONST_38  CAZ  CBA  CAV  CAU  180.00   0.0  0
 NJN  CONST_39  CBC  CBD  CAU  CAV    0.00   0.0  0
 NJN  CONST_40  CAY  CAX  NAW  CAV    0.00   0.0  0
 NJN  CONST_41  CBC  NBB  CBA  CAV    0.00   0.0  0
 NJN  CONST_42  CAY  CAZ  CBA  CAV    0.00   0.0  0
 NJN  CONST_43  CBD  CAU  CAV  NAW  180.00   0.0  0
 NJN  CONST_44  NBB  CBA  CAV  NAW  180.00   0.0  0
 NJN  CONST_45  CAZ  CBA  CAV  NAW    0.00   0.0  0
 NJN  CONST_46  CAZ  CAY  CAX  NAW    0.00   0.0  0
 NJN  CONST_47  CBA  CAV  NAW  CAX    0.00   0.0  0
 NJN  CONST_48  CBA  CAZ  CAY  CAX    0.00   0.0  0
 NJN  CONST_49  NBB  CBA  CAZ  CAY  180.00   0.0  0
 NJN  CONST_50  CBC  NBB  CBA  CAZ  180.00   0.0  0
 NJN  CONST_51  CBD  CAU  CAV  CBA    0.00   0.0  0
 NJN  CONST_52  CBD  CBC  NBB  CBA    0.00   0.0  0
 NJN  CONST_53  CAN  CAM  NBE  CAJ  180.00   0.0  0
 NJN  CONST_54  CAN  CAM  NBE  CBF    0.00   0.0  0
 NJN  CONST_55  CAN  CAM  NAL  NAK  180.00   0.0  0
 NJN  CONST_56  NAF  CAE  CAD  OAC  180.00   0.0  0
 NJN  CONST_57  CAH  CAI  CAD  OAC  180.00   0.0  0
 NJN  CONST_58  CBC  CBD  CAU  CAS  180.00   0.0  0
 NJN  CONST_59  NAW  CAV  CAU  CAS    0.00   0.0  0
 NJN  CONST_60  CBA  CAV  CAU  CAS  180.00   0.0  0
 NJN  CONST_61  HAH  CAH  CAI  CAD  180.00   0.0  0
 NJN  CONST_62  HAI  CAI  CAD  CAE  180.00   0.0  0
 NJN  CONST_63  HAF  CAE  CAD  CAI  180.00   0.0  0
 NJN  CONST_64  HBG  CBG  CBF  NBE    0.00   0.0  0
 NJN  CONST_65  HBK  CBK  CBF  NBE    0.00   0.0  0
 NJN  CONST_66  HBH  CBH  CBG  CBF  180.00   0.0  0
 NJN  CONST_67  HBJ  CBJ  CBK  CBF  180.00   0.0  0
 NJN  CONST_68  HBI  CBI  CBH  CBG  180.00   0.0  0
 NJN  CONST_69  HBC  CBC  CBD  CAU  180.00   0.0  0
 NJN  CONST_70  HBD  CBD  CAU  CAV  180.00   0.0  0
 NJN  CONST_71  HAX  CAX  NAW  CAV  180.00   0.0  0
 NJN  CONST_72  HAZ  CAZ  CBA  CAV  180.00   0.0  0
 NJN  CONST_73  HAY  CAY  CAX  NAW  180.00   0.0  0
 NJN  CONST_74  CAU  CAS  NAR  CAP  180.00   0.0  0
 NJN  CONST_75  OAT  CAS  NAR  CAP    0.00   0.0  0
 NJN  CONST_76  HBL  NAR  CAS  CAU    0.00   0.0  0
 NJN  Var_01    CAE  CAD  OAC  CAB  179.44  30.0  2
 NJN  Var_02    CBD  CAU  CAS  NAR  173.22  30.0  2
 NJN  Var_03    HAE  CAB  OAC  CAD  -58.71  30.0  3
 NJN  Var_04    HAB  CAA  CAB  OAC  179.43  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
 NJN  chir_01  CAN  CAO  CAM  CAQ  positiv
 NJN  chir_02  CAP  NAR  CAO  CAQ  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
 NJN  plan-1  CAG  0.020
 NJN  plan-1  CAJ  0.020
 NJN  plan-1  NBE  0.020
 NJN  plan-1  CBF  0.020
 NJN  plan-1  NAK  0.020
 NJN  plan-1  NAL  0.020
 NJN  plan-1  CAM  0.020
 NJN  plan-1  CAN  0.020
 NJN  plan-2  OAC  0.020
 NJN  plan-2  CAD  0.020
 NJN  plan-2  CAE  0.020
 NJN  plan-2  NAF  0.020
 NJN  plan-2  CAI  0.020
 NJN  plan-2  CAH  0.020
 NJN  plan-2  CAG  0.020
 NJN  plan-2  CAJ  0.020
 NJN  plan-2  HAF  0.020
 NJN  plan-2  HAI  0.020
 NJN  plan-2  HAH  0.020
 NJN  plan-3  NBE  0.020
 NJN  plan-3  CBF  0.020
 NJN  plan-3  CBG  0.020
 NJN  plan-3  CBH  0.020
 NJN  plan-3  CBI  0.020
 NJN  plan-3  CBJ  0.020
 NJN  plan-3  CBK  0.020
 NJN  plan-3  HBG  0.020
 NJN  plan-3  HBH  0.020
 NJN  plan-3  HBI  0.020
 NJN  plan-3  HBJ  0.020
 NJN  plan-3  HBK  0.020
 NJN  plan-4  CAS  0.020
 NJN  plan-4  CAU  0.020
 NJN  plan-4  CAV  0.020
 NJN  plan-4  NAW  0.020
 NJN  plan-4  CAX  0.020
 NJN  plan-4  CAY  0.020
 NJN  plan-4  CAZ  0.020
 NJN  plan-4  CBA  0.020
 NJN  plan-4  NBB  0.020
 NJN  plan-4  CBC  0.020
 NJN  plan-4  CBD  0.020
 NJN  plan-4  HAX  0.020
 NJN  plan-4  HAY  0.020
 NJN  plan-4  HAZ  0.020
 NJN  plan-4  HBC  0.020
 NJN  plan-4  HBD  0.020
 NJN  plan-5  CAP  0.020
 NJN  plan-5  NAR  0.020
 NJN  plan-5  CAS  0.020
 NJN  plan-5  OAT  0.020
 NJN  plan-5  CAU  0.020
 NJN  plan-5  HBL  0.020

