# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 23:07:55 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]-1,6-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)c4ccc5cnccc5n4)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
 NJ2  NJ2  ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,6-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 OK
;

data_comp_NJ2
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
 NJ2  FBI  F  F     0  -0.297  -26.9417   -7.5641  -1.5476
 NJ2  CBH  C  CR6   0   0.560  -28.0199   -7.8694  -0.8189
 NJ2  CBJ  C  CR16  0  -0.419  -28.7200   -9.0279  -1.0783
 NJ2  CBK  C  CR16  0  -0.232  -29.8324   -9.3212  -0.3004
 NJ2  CBL  C  CR16  0  -0.271  -30.2249   -8.4655   0.7194
 NJ2  CBM  C  CR16  0  -0.248  -29.5018   -7.3086   0.9703
 NJ2  CBG  C  CR6   0   0.117  -28.3942   -7.0046   0.1968
 NJ2  NBF  N  NR5   0  -0.588  -27.6616   -5.8114   0.3989
 NJ2  CAK  C  CR5   0   0.421  -26.3843   -5.6493   0.8539
 NJ2  CAH  C  CR6   0   0.144  -25.5103   -6.7076   1.3530
 NJ2  CAG  C  CR16  0  -0.274  -24.1404   -6.4750   1.4870
 NJ2  CAF  C  CR16  0  -0.257  -23.3431   -7.4851   1.9753
 NJ2  NAI  N  N     0  -0.399  -26.0634   -7.8634   1.6822
 NJ2  CAJ  C  CR16  0  -0.198  -25.3033   -8.8424   2.1490
 NJ2  CAE  C  CR6   0   0.335  -23.9241   -8.7073   2.3193
 NJ2  OAD  O  O2    0  -0.462  -23.1128   -9.6608   2.7875
 NJ2  CAC  C  CH2   0  -0.195  -23.6649  -10.9272   3.1421
 NJ2  CAB  C  CH3   0  -0.683  -22.5436  -11.7976   3.6541
 NJ2  NAL  N  N     0  -0.327  -26.0605   -4.3899   0.7827
 NJ2  NAM  N  N     0  -0.325  -27.1113   -3.7106   0.2686
 NJ2  CAN  C  CR5   0   0.473  -28.0692   -4.5599   0.0342
 NJ2  CAO  C  C     0  -0.406  -29.4126   -4.2591  -0.5143
 NJ2  CAR  C  C     0  -0.450  -30.4701   -3.9290   0.5759
 NJ2  CAP  C  C     0  -0.445  -29.5640   -2.8092  -1.0221
 NJ2  CAQ  C  C     0  -0.049  -30.1872   -2.4348   0.3312
 NJ2  NAS  N  NH1   0  -0.653  -31.2914   -1.5232   0.3231
 NJ2  CAT  C  C     0   0.543  -31.5064   -0.5792   1.2436
 NJ2  OAU  O  O     0  -0.474  -30.7752   -0.3409   2.1935
 NJ2  CAV  C  CR6   0   0.104  -32.7704    0.2189   1.0318
 NJ2  NBE  N  N     0  -0.472  -33.5236   -0.1044   0.0133
 NJ2  CBD  C  CR66  0   0.316  -34.6613    0.5900  -0.1927
 NJ2  CBC  C  CR16  0  -0.359  -35.5037    0.2747  -1.2790
 NJ2  CBB  C  CR16  0  -0.078  -36.6488    1.0001  -1.4521
 NJ2  NBA  N  N     0  -0.399  -37.0309    2.0132  -0.6403
 NJ2  CAZ  C  CR16  0  -0.089  -36.2625    2.3179   0.3686
 NJ2  CAY  C  CR66  0  -0.024  -35.0528    1.6459   0.6584
 NJ2  CAX  C  CR16  0  -0.166  -34.2213    1.9720   1.7468
 NJ2  CAW  C  CR16  0  -0.295  -33.0730    1.2578   1.9379
 NJ2  HBJ  H  HCR6  0   0.289  -28.4022   -9.6872  -1.8753
 NJ2  HBK  H  HCR6  0   0.276  -30.3916  -10.2261  -0.4957
 NJ2  HBL  H  HCR6  0   0.271  -31.0900   -8.6990   1.3243
 NJ2  HBM  H  HCR6  0   0.280  -29.7901   -6.6446   1.7744
 NJ2  HAH  H  HCR6  0   0.275  -23.7125   -5.5226   1.2066
 NJ2  HAG  H  HCR6  0   0.283  -22.2760   -7.3424   2.0894
 NJ2  HAJ  H  HCR6  0   0.280  -25.8180   -9.7621   2.3996
 NJ2  HAE  H  HCH2  0   0.232  -24.4338  -10.7987   3.9104
 NJ2  HAF  H  HCH2  0   0.232  -24.1404  -11.3843   2.2684
 NJ2  HAD  H  HCH3  0   0.241  -22.9410  -12.7779   3.9147
 NJ2  HAB  H  HCH3  0   0.237  -21.7715  -11.9392   2.8980
 NJ2  HAC  H  HCH3  0   0.237  -22.0851  -11.3733   4.5472
 NJ2  HAO  H  H     0   0.284  -29.7087   -5.0366  -1.2192
 NJ2  HAS  H  H     0   0.260  -31.4672   -4.2114   0.2365
 NJ2  HAT  H  H     0   0.257  -30.3132   -4.3104   1.5842
 NJ2  HAP  H  H     0   0.257  -28.6678   -2.2762  -1.3343
 NJ2  HAQ  H  H     0   0.259  -30.3013   -2.7709  -1.8256
 NJ2  HAR  H  H     0   0.268  -29.4314   -2.0634   1.0215
 NJ2  HBN  H  HNH1  0   0.406  -32.0000   -1.6324  -0.3897
 NJ2  HBC  H  HCR6  0   0.280  -35.2409   -0.5265  -1.9563
 NJ2  HBB  H  HCR6  0   0.276  -37.3159    0.7787  -2.2763
 NJ2  HAZ  H  HCR6  0   0.277  -36.5814    3.1327   1.0122
 NJ2  HAX  H  HCR6  0   0.282  -34.4953    2.7767   2.4175
 NJ2  HAW  H  HCR6  0   0.282  -32.4049    1.4738   2.7584

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
 NJ2  FBI  CBH  single    1.337  0.020  1.337
 NJ2  CBJ  CBK  aromatic  1.389  0.020  1.389
 NJ2  CBJ  CBH  aromatic  1.378  0.020  1.378
 NJ2  NBA  CBB  aromatic  1.353  0.020  1.353
 NJ2  NBA  CAZ  aromatic  1.304  0.020  1.304
 NJ2  CBB  CBC  aromatic  1.367  0.020  1.367
 NJ2  CAZ  CAY  aromatic  1.414  0.020  1.414
 NJ2  CBK  CBL  aromatic  1.388  0.020  1.388
 NJ2  CBH  CBG  aromatic  1.386  0.020  1.386
 NJ2  CBC  CBD  aromatic  1.410  0.020  1.410
 NJ2  CAY  CBD  aromatic  1.412  0.020  1.412
 NJ2  CAY  CAX  aromatic  1.408  0.020  1.408
 NJ2  CBD  NBE  aromatic  1.349  0.020  1.349
 NJ2  CAX  CAW  aromatic  1.366  0.020  1.366
 NJ2  NBE  CAV  aromatic  1.307  0.020  1.307
 NJ2  CBL  CBM  aromatic  1.387  0.020  1.387
 NJ2  CBG  NBF  single    1.415  0.020  1.415
 NJ2  CBG  CBM  aromatic  1.385  0.020  1.385
 NJ2  CAW  CAV  aromatic  1.411  0.020  1.411
 NJ2  CAO  CAP  single    1.544  0.020  1.544
 NJ2  CAO  CAN  single    1.482  0.020  1.482
 NJ2  CAO  CAR  single    1.554  0.020  1.554
 NJ2  CAV  CAT  single    1.510  0.020  1.510
 NJ2  CAG  CAF  aromatic  1.376  0.020  1.376
 NJ2  CAG  CAH  aromatic  1.396  0.020  1.396
 NJ2  CAP  CAQ  single    1.536  0.020  1.536
 NJ2  NBF  CAN  aromatic  1.366  0.020  1.366
 NJ2  NBF  CAK  aromatic  1.366  0.020  1.366
 NJ2  CAF  CAE  aromatic  1.396  0.020  1.396
 NJ2  CAN  NAM  aromatic  1.301  0.020  1.301
 NJ2  CAT  NAS  single    1.336  0.020  1.336
 NJ2  CAT  OAU  double    1.222  0.020  1.222
 NJ2  NAS  CAQ  single    1.432  0.020  1.432
 NJ2  CAK  CAH  single    1.460  0.020  1.460
 NJ2  CAK  NAL  aromatic  1.302  0.020  1.302
 NJ2  CAR  CAQ  single    1.540  0.020  1.540
 NJ2  CAH  NAI  aromatic  1.323  0.020  1.323
 NJ2  NAM  NAL  aromatic  1.353  0.020  1.353
 NJ2  CAE  OAD  single    1.337  0.020  1.337
 NJ2  CAE  CAJ  aromatic  1.396  0.020  1.396
 NJ2  OAD  CAC  single    1.426  0.020  1.426
 NJ2  NAI  CAJ  aromatic  1.324  0.020  1.324
 NJ2  CAB  CAC  single    1.509  0.020  1.509
 NJ2  CBJ  HBJ  single    0.930  0.020  1.080
 NJ2  CBK  HBK  single    0.930  0.020  1.080
 NJ2  CBL  HBL  single    0.930  0.020  1.080
 NJ2  CBM  HBM  single    0.930  0.020  1.080
 NJ2  CAG  HAH  single    0.930  0.020  1.080
 NJ2  CAF  HAG  single    0.930  0.020  1.080
 NJ2  CAJ  HAJ  single    0.930  0.020  1.080
 NJ2  CAC  HAE  single    0.970  0.020  1.090
 NJ2  CAC  HAF  single    0.970  0.020  1.090
 NJ2  CAB  HAD  single    0.970  0.020  1.090
 NJ2  CAB  HAB  single    0.970  0.020  1.090
 NJ2  CAB  HAC  single    0.970  0.020  1.090
 NJ2  CAO  HAO  single    0.970  0.020  1.090
 NJ2  CAR  HAS  single    0.970  0.020  1.090
 NJ2  CAR  HAT  single    0.970  0.020  1.090
 NJ2  CAP  HAP  single    0.970  0.020  1.090
 NJ2  CAP  HAQ  single    0.970  0.020  1.090
 NJ2  CAQ  HAR  single    0.970  0.020  1.090
 NJ2  NAS  HBN  single    0.860  0.020  1.020
 NJ2  CBC  HBC  single    0.930  0.020  1.080
 NJ2  CBB  HBB  single    0.930  0.020  1.080
 NJ2  CAZ  HAZ  single    0.930  0.020  1.080
 NJ2  CAX  HAX  single    0.930  0.020  1.080
 NJ2  CAW  HAW  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
 NJ2  CBG  CBH  CBJ  121.69  3.000
 NJ2  CBG  CBH  FBI  118.36  3.000
 NJ2  CBJ  CBH  FBI  119.95  3.000
 NJ2  HBJ  CBJ  CBK  121.28  3.000
 NJ2  HBJ  CBJ  CBH  120.10  3.000
 NJ2  CBK  CBJ  CBH  118.62  3.000
 NJ2  HBK  CBK  CBL  120.16  3.000
 NJ2  HBK  CBK  CBJ  119.32  3.000
 NJ2  CBL  CBK  CBJ  120.53  3.000
 NJ2  HBL  CBL  CBM  119.74  3.000
 NJ2  HBL  CBL  CBK  120.28  3.000
 NJ2  CBM  CBL  CBK  119.98  3.000
 NJ2  HBM  CBM  CBG  119.57  3.000
 NJ2  HBM  CBM  CBL  120.49  3.000
 NJ2  CBG  CBM  CBL  119.94  3.000
 NJ2  NBF  CBG  CBM  121.31  3.000
 NJ2  CBM  CBG  CBH  119.24  3.000
 NJ2  NBF  CBG  CBH  119.43  3.000
 NJ2  CAN  NBF  CAK  105.03  3.000
 NJ2  CAK  NBF  CBG  129.21  3.000
 NJ2  CAN  NBF  CBG  125.47  3.000
 NJ2  NAL  CAK  CAH  124.79  3.000
 NJ2  NAL  CAK  NBF  109.22  3.000
 NJ2  CAH  CAK  NBF  125.99  3.000
 NJ2  NAI  CAH  CAG  122.14  3.000
 NJ2  NAI  CAH  CAK  117.90  3.000
 NJ2  CAG  CAH  CAK  119.96  3.000
 NJ2  HAH  CAG  CAF  120.61  3.000
 NJ2  HAH  CAG  CAH  120.69  3.000
 NJ2  CAF  CAG  CAH  118.70  3.000
 NJ2  HAG  CAF  CAE  119.97  3.000
 NJ2  HAG  CAF  CAG  120.77  3.000
 NJ2  CAE  CAF  CAG  119.26  3.000
 NJ2  CAJ  NAI  CAH  119.57  3.000
 NJ2  HAJ  CAJ  CAE  121.55  3.000
 NJ2  HAJ  CAJ  NAI  115.87  3.000
 NJ2  CAE  CAJ  NAI  122.57  3.000
 NJ2  OAD  CAE  CAJ  124.98  3.000
 NJ2  CAJ  CAE  CAF  117.75  3.000
 NJ2  OAD  CAE  CAF  117.27  3.000
 NJ2  CAC  OAD  CAE  119.05  3.000
 NJ2  HAF  CAC  HAE  107.70  3.000
 NJ2  HAF  CAC  CAB  110.65  3.000
 NJ2  HAE  CAC  CAB  110.59  3.000
 NJ2  HAF  CAC  OAD  109.90  3.000
 NJ2  HAE  CAC  OAD  110.01  3.000
 NJ2  CAB  CAC  OAD  107.99  3.000
 NJ2  HAC  CAB  HAB  108.72  3.000
 NJ2  HAC  CAB  HAD  107.93  3.000
 NJ2  HAB  CAB  HAD  107.91  3.000
 NJ2  HAC  CAB  CAC  111.47  3.000
 NJ2  HAB  CAB  CAC  111.47  3.000
 NJ2  HAD  CAB  CAC  109.22  3.000
 NJ2  NAM  NAL  CAK  108.26  3.000
 NJ2  CAN  NAM  NAL  108.21  3.000
 NJ2  CAO  CAN  NAM  126.97  3.000
 NJ2  NAM  CAN  NBF  109.28  3.000
 NJ2  CAO  CAN  NBF  123.74  3.000
 NJ2  HAO  CAO  CAP  115.50  3.000
 NJ2  HAO  CAO  CAR  114.84  3.000
 NJ2  CAP  CAO  CAR   87.97  3.000
 NJ2  HAO  CAO  CAN  109.91  3.000
 NJ2  CAR  CAO  CAN  113.60  3.000
 NJ2  CAP  CAO  CAN  113.66  3.000
 NJ2  HAT  CAR  HAS  109.21  3.000
 NJ2  HAT  CAR  CAQ  117.40  3.000
 NJ2  HAS  CAR  CAQ  111.70  3.000
 NJ2  HAT  CAR  CAO  118.49  3.000
 NJ2  HAS  CAR  CAO  110.41  3.000
 NJ2  CAQ  CAR  CAO   88.26  3.000
 NJ2  HAQ  CAP  HAP  109.14  3.000
 NJ2  HAQ  CAP  CAQ  111.47  3.000
 NJ2  HAP  CAP  CAQ  117.86  3.000
 NJ2  HAQ  CAP  CAO  109.96  3.000
 NJ2  HAP  CAP  CAO  118.26  3.000
 NJ2  CAQ  CAP  CAO   88.79  3.000
 NJ2  HAR  CAQ  NAS  108.77  3.000
 NJ2  HAR  CAQ  CAP  111.10  3.000
 NJ2  NAS  CAQ  CAP  117.58  3.000
 NJ2  HAR  CAQ  CAR  110.95  3.000
 NJ2  NAS  CAQ  CAR  118.48  3.000
 NJ2  CAP  CAQ  CAR   88.74  3.000
 NJ2  HBN  NAS  CAT  116.70  3.000
 NJ2  HBN  NAS  CAQ  118.40  3.000
 NJ2  CAT  NAS  CAQ  124.75  3.000
 NJ2  CAV  CAT  OAU  120.45  3.000
 NJ2  OAU  CAT  NAS  125.24  3.000
 NJ2  CAV  CAT  NAS  114.30  3.000
 NJ2  CAW  CAV  NBE  123.96  3.000
 NJ2  CAW  CAV  CAT  118.59  3.000
 NJ2  NBE  CAV  CAT  117.45  3.000
 NJ2  CBD  NBE  CAV  118.53  3.000
 NJ2  CAY  CBD  CBC  117.77  3.000
 NJ2  CAY  CBD  NBE  121.81  3.000
 NJ2  CBC  CBD  NBE  120.42  3.000
 NJ2  HBC  CBC  CBB  121.17  3.000
 NJ2  HBC  CBC  CBD  120.19  3.000
 NJ2  CBB  CBC  CBD  118.64  3.000
 NJ2  HBB  CBB  NBA  115.82  3.000
 NJ2  HBB  CBB  CBC  120.26  3.000
 NJ2  NBA  CBB  CBC  123.92  3.000
 NJ2  CAZ  NBA  CBB  118.20  3.000
 NJ2  HAZ  CAZ  CAY  119.09  3.000
 NJ2  HAZ  CAZ  NBA  117.44  3.000
 NJ2  CAY  CAZ  NBA  123.47  3.000
 NJ2  CAX  CAY  CAZ  123.62  3.000
 NJ2  CAX  CAY  CBD  118.39  3.000
 NJ2  CAZ  CAY  CBD  117.99  3.000
 NJ2  HAX  CAX  CAW  120.98  3.000
 NJ2  HAX  CAX  CAY  120.10  3.000
 NJ2  CAW  CAX  CAY  118.92  3.000
 NJ2  HAW  CAW  CAX  121.46  3.000
 NJ2  HAW  CAW  CAV  120.16  3.000
 NJ2  CAX  CAW  CAV  118.38  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
 NJ2  CONST_01  CBL  CBK  CBJ  CBH     0.00   0.0  0
 NJ2  CONST_04  CBL  CBM  CBG  CBH     0.00   0.0  0
 NJ2  CONST_05  CBM  CBL  CBK  CBJ     0.00   0.0  0
 NJ2  CONST_06  NBF  CBG  CBH  CBJ   180.00   0.0  0
 NJ2  CONST_07  CBM  CBG  CBH  CBJ     0.00   0.0  0
 NJ2  CONST_08  CBG  CBH  CBJ  CBK     0.00   0.0  0
 NJ2  CONST_09  CBG  CBM  CBL  CBK     0.00   0.0  0
 NJ2  CONST_10  NBF  CBG  CBM  CBL   180.00   0.0  0
 NJ2  CONST_13  NAM  CAN  NBF  CBG   180.00   0.0  0
 NJ2  CONST_14  CAH  CAK  NBF  CBG     0.00   0.0  0
 NJ2  CONST_15  NAL  CAK  NBF  CBG   180.00   0.0  0
 NJ2  CONST_16  NAL  NAM  CAN  NBF     0.00   0.0  0
 NJ2  CONST_19  NAM  NAL  CAK  NBF     0.00   0.0  0
 NJ2  CONST_20  NAM  CAN  NBF  CAK     0.00   0.0  0
 NJ2  CONST_21  CAF  CAG  CAH  CAK   180.00   0.0  0
 NJ2  CONST_22  CAJ  NAI  CAH  CAK   180.00   0.0  0
 NJ2  CONST_23  CAN  NAM  NAL  CAK     0.00   0.0  0
 NJ2  CONST_24  CAE  CAF  CAG  CAH     0.00   0.0  0
 NJ2  CONST_25  CAN  NBF  CAK  CAH   180.00   0.0  0
 NJ2  CONST_26  NAM  NAL  CAK  CAH   180.00   0.0  0
 NJ2  CONST_27  CAE  CAJ  NAI  CAH     0.00   0.0  0
 NJ2  CONST_28  CAJ  CAE  CAF  CAG     0.00   0.0  0
 NJ2  CONST_30  CAJ  NAI  CAH  CAG     0.00   0.0  0
 NJ2  CONST_31  NAI  CAH  CAG  CAF     0.00   0.0  0
 NJ2  CONST_32  NAI  CAJ  CAE  CAF     0.00   0.0  0
 NJ2  CONST_34  CAN  NBF  CAK  NAL     0.00   0.0  0
 NJ2  CONST_35  CBC  CBD  NBE  CAV   180.00   0.0  0
 NJ2  CONST_36  CAY  CBD  NBE  CAV     0.00   0.0  0
 NJ2  CONST_37  CAY  CAX  CAW  CAV     0.00   0.0  0
 NJ2  CONST_38  CBB  CBC  CBD  NBE   180.00   0.0  0
 NJ2  CONST_39  CAZ  CAY  CBD  NBE   180.00   0.0  0
 NJ2  CONST_40  CAX  CAY  CBD  NBE     0.00   0.0  0
 NJ2  CONST_41  CAX  CAW  CAV  NBE     0.00   0.0  0
 NJ2  CONST_42  NBA  CBB  CBC  CBD     0.00   0.0  0
 NJ2  CONST_43  NBA  CAZ  CAY  CBD     0.00   0.0  0
 NJ2  CONST_44  CAW  CAX  CAY  CBD     0.00   0.0  0
 NJ2  CONST_45  CAW  CAV  NBE  CBD     0.00   0.0  0
 NJ2  CONST_46  CAZ  NBA  CBB  CBC     0.00   0.0  0
 NJ2  CONST_47  CAZ  CAY  CBD  CBC     0.00   0.0  0
 NJ2  CONST_48  CAX  CAY  CBD  CBC   180.00   0.0  0
 NJ2  CONST_49  CAY  CAZ  NBA  CBB     0.00   0.0  0
 NJ2  CONST_50  CAY  CBD  CBC  CBB     0.00   0.0  0
 NJ2  CONST_51  CAX  CAY  CAZ  NBA   180.00   0.0  0
 NJ2  CONST_52  CAW  CAX  CAY  CAZ   180.00   0.0  0
 NJ2  CONST_53  CAO  CAN  NBF  CBG     0.00   0.0  0
 NJ2  CONST_54  CAO  CAN  NBF  CAK   180.00   0.0  0
 NJ2  CONST_55  CAO  CAN  NAM  NAL   180.00   0.0  0
 NJ2  CONST_56  CBK  CBJ  CBH  FBI   180.00   0.0  0
 NJ2  CONST_57  NBF  CBG  CBH  FBI     0.00   0.0  0
 NJ2  CONST_58  CBM  CBG  CBH  FBI   180.00   0.0  0
 NJ2  CONST_59  OAD  CAE  CAF  CAG   180.00   0.0  0
 NJ2  CONST_60  OAD  CAE  CAJ  NAI   180.00   0.0  0
 NJ2  CONST_61  CBD  NBE  CAV  CAT   180.00   0.0  0
 NJ2  CONST_62  CAX  CAW  CAV  CAT   180.00   0.0  0
 NJ2  CONST_63  HBK  CBK  CBJ  CBH   180.00   0.0  0
 NJ2  CONST_64  HBM  CBM  CBG  CBH   180.00   0.0  0
 NJ2  CONST_65  HBL  CBL  CBK  CBJ   180.00   0.0  0
 NJ2  CONST_66  HBJ  CBJ  CBK  CBL   180.00   0.0  0
 NJ2  CONST_67  HAH  CAG  CAH  CAK     0.00   0.0  0
 NJ2  CONST_68  HAG  CAF  CAG  CAH   180.00   0.0  0
 NJ2  CONST_69  HAJ  CAJ  NAI  CAH   180.00   0.0  0
 NJ2  CONST_70  HAX  CAX  CAW  CAV   180.00   0.0  0
 NJ2  CONST_71  HBC  CBC  CBD  NBE     0.00   0.0  0
 NJ2  CONST_72  HAW  CAW  CAV  NBE   180.00   0.0  0
 NJ2  CONST_73  HBB  CBB  CBC  CBD   180.00   0.0  0
 NJ2  CONST_74  HAZ  CAZ  CAY  CBD   180.00   0.0  0
 NJ2  CONST_75  CAV  CAT  NAS  CAQ   180.00   0.0  0
 NJ2  CONST_76  OAU  CAT  NAS  CAQ     0.00   0.0  0
 NJ2  CONST_77  HBN  NAS  CAT  CAV     0.00   0.0  0
 NJ2  Var_01    NBE  CAV  CAT  NAS     1.46  30.0  2
 NJ2  Var_02    CAB  CAC  OAD  CAE  -179.17  30.0  3
 NJ2  Var_03    HAD  CAB  CAC  OAD  -179.00  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
 NJ2  chir_01  CAO  CAP  CAN  CAR  negativ
 NJ2  chir_02  CAQ  NAS  CAP  CAR  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
 NJ2  plan-1  CBG  0.020
 NJ2  plan-1  NBF  0.020
 NJ2  plan-1  CAK  0.020
 NJ2  plan-1  CAH  0.020
 NJ2  plan-1  NAL  0.020
 NJ2  plan-1  NAM  0.020
 NJ2  plan-1  CAN  0.020
 NJ2  plan-1  CAO  0.020
 NJ2  plan-2  FBI  0.020
 NJ2  plan-2  CBH  0.020
 NJ2  plan-2  CBJ  0.020
 NJ2  plan-2  CBK  0.020
 NJ2  plan-2  CBL  0.020
 NJ2  plan-2  CBM  0.020
 NJ2  plan-2  CBG  0.020
 NJ2  plan-2  NBF  0.020
 NJ2  plan-2  HBJ  0.020
 NJ2  plan-2  HBK  0.020
 NJ2  plan-2  HBL  0.020
 NJ2  plan-2  HBM  0.020
 NJ2  plan-3  CAK  0.020
 NJ2  plan-3  CAH  0.020
 NJ2  plan-3  CAG  0.020
 NJ2  plan-3  CAF  0.020
 NJ2  plan-3  NAI  0.020
 NJ2  plan-3  CAJ  0.020
 NJ2  plan-3  CAE  0.020
 NJ2  plan-3  OAD  0.020
 NJ2  plan-3  HAH  0.020
 NJ2  plan-3  HAG  0.020
 NJ2  plan-3  HAJ  0.020
 NJ2  plan-4  CAT  0.020
 NJ2  plan-4  CAV  0.020
 NJ2  plan-4  NBE  0.020
 NJ2  plan-4  CBD  0.020
 NJ2  plan-4  CBC  0.020
 NJ2  plan-4  CBB  0.020
 NJ2  plan-4  NBA  0.020
 NJ2  plan-4  CAZ  0.020
 NJ2  plan-4  CAY  0.020
 NJ2  plan-4  CAX  0.020
 NJ2  plan-4  CAW  0.020
 NJ2  plan-4  HBC  0.020
 NJ2  plan-4  HBB  0.020
 NJ2  plan-4  HAZ  0.020
 NJ2  plan-4  HAX  0.020
 NJ2  plan-4  HAW  0.020
 NJ2  plan-5  CAQ  0.020
 NJ2  plan-5  NAS  0.020
 NJ2  plan-5  CAT  0.020
 NJ2  plan-5  OAU  0.020
 NJ2  plan-5  CAV  0.020
 NJ2  plan-5  HBN  0.020

