# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 16:01:19 2021
#   Inital geometry file: a 154 line input string
#   Ligand name: ~{N}-[3-[4-(2-chlorophenyl)-5-(5-ethoxypyridin-2-yl)-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)n2c6ccccc6Cl
#
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
 NJB  NJB  ~{N}-[3-[4-(2-chlorophenyl)-5-(5-ethoxypyridin-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-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_NJB
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
 NJB  CL1  CL  CL    0  -0.099  47.4674   -5.8994  30.6729
 NJB  CBK  C   CR6   0  -0.053  48.8590   -6.5989  29.9315
 NJB  CBJ  C   CR16  0  -0.228  49.4903   -7.6779  30.5265
 NJB  CBI  C   CR16  0  -0.249  50.6111   -8.2291  29.9224
 NJB  CBH  C   CR16  0  -0.255  51.0957   -7.7066  28.7318
 NJB  CBG  C   CR16  0  -0.256  50.4531   -6.6321  28.1374
 NJB  CBF  C   CR6   0   0.369  49.3318   -6.0783  28.7325
 NJB  NBE  N   NR5   0  -0.595  48.7005   -4.9540  28.1499
 NJB  CAJ  C   CR5   0   0.415  47.5032   -4.8682  27.4985
 NJB  CAG  C   CR6   0   0.142  46.6306   -5.9888  27.1616
 NJB  CAH  C   CR16  0  -0.274  45.3269   -5.7585  26.7414
 NJB  CAI  C   CR16  0  -0.291  44.5193   -6.8360  26.4199
 NJB  NAF  N   N     0  -0.396  47.1318   -7.2166  27.2652
 NJB  CAE  C   CR16  0  -0.154  46.3701   -8.2465  26.9655
 NJB  CAD  C   CR6   0   0.319  45.0440   -8.1201  26.5321
 NJB  OAC  O   O2    0  -0.460  44.3904   -9.2532  26.2612
 NJB  CAB  C   CH2   0  -0.195  43.0408   -9.1775  25.8070
 NJB  CAA  C   CH3   0  -0.682  42.5645  -10.5803  25.5208
 NJB  NAK  N   N     0  -0.329  47.2554   -3.6194  27.2234
 NJB  NAL  N   N     0  -0.322  48.2739   -2.8685  27.7024
 NJB  CAM  C   CR5   0   0.465  49.1374   -3.6652  28.2614
 NJB  CAN  C   C     0  -0.407  50.4206   -3.2915  28.8996
 NJB  CAQ  C   C     0  -0.433  50.5986   -1.7746  29.1187
 NJB  CAO  C   C     0  -0.470  51.6159   -3.2391  27.9068
 NJB  CAP  C   C     0  -0.035  51.4325   -1.7186  27.8238
 NJB  NAR  N   NH1   0  -0.685  52.6385   -0.9423  27.7971
 NJB  CAS  C   C     0   0.564  52.6330    0.3741  27.5806
 NJB  OAT  O   O     0  -0.487  51.6123    1.0134  27.3582
 NJB  CAU  C   CR6   0  -0.001  53.9676    1.0827  27.6086
 NJB  CAV  C   CR66  0   0.242  55.2333    0.4852  27.8831
 NJB  NAW  N   N     0  -0.496  55.3355   -0.8335  28.1599
 NJB  CAX  C   CR16  0  -0.040  56.5105   -1.3493  28.4056
 NJB  CAY  C   CR16  0  -0.332  57.7039   -0.6030  28.4012
 NJB  CAZ  C   CR16  0  -0.173  57.6347    0.7319  28.1268
 NJB  CBA  C   CR66  0   0.181  56.3790    1.3191  27.8583
 NJB  NBB  N   N     0  -0.416  56.3279    2.6420  27.5916
 NJB  CBC  C   CR16  0  -0.069  55.1578    3.1637  27.3477
 NJB  CBD  C   CR16  0  -0.350  53.9578    2.4270  27.3450
 NJB  HBJ  H   HCR6  0   0.288  49.1133   -8.0802  31.4566
 NJB  HBI  H   HCR6  0   0.275  51.1062   -9.0692  30.3905
 NJB  HBH  H   HCR6  0   0.273  51.9694   -8.1366  28.2617
 NJB  HBG  H   HCR6  0   0.278  50.8113   -6.2254  27.2010
 NJB  HAH  H   HCR6  0   0.277  44.9429   -4.7506  26.6677
 NJB  HAI  H   HCR6  0   0.299  43.5038   -6.6571  26.0948
 NJB  HAF  H   HCR6  0   0.268  46.8088   -9.2344  27.0635
 NJB  HAD  H   HCH2  0   0.232  42.4165   -8.7053  26.5725
 NJB  HAE  H   HCH2  0   0.232  42.9846   -8.5618  24.9038
 NJB  HAC  H   HCH3  0   0.240  41.5319  -10.5447  25.1753
 NJB  HAA  H   HCH3  0   0.238  43.1631  -11.0515  24.7415
 NJB  HAB  H   HCH3  0   0.238  42.5981  -11.2039  26.4138
 NJB  HAN  H   H     0   0.283  50.5905   -3.9158  29.7777
 NJB  HAS  H   H     0   0.255  51.2131   -1.5859  29.9988
 NJB  HAR  H   H     0   0.252  49.7020   -1.1598  29.1647
 NJB  HAP  H   H     0   0.260  51.5401   -3.8055  26.9791
 NJB  HAO  H   H     0   0.260  52.5418   -3.5168  28.4127
 NJB  HAQ  H   H     0   0.261  50.8015   -1.4463  26.9764
 NJB  HBK  H   HNH1  0   0.420  53.5314   -1.3725  28.0294
 NJB  HAX  H   HCR6  0   0.281  56.5391   -2.4110  28.6211
 NJB  HAY  H   HCR6  0   0.285  58.6445   -1.0912  28.6131
 NJB  HAZ  H   HCR6  0   0.287  58.5171    1.3584  28.1081
 NJB  HBC  H   HCR6  0   0.278  55.1263    4.2267  27.1365
 NJB  HBD  H   HCR6  0   0.280  53.0293    2.9369  27.1316

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
 NJB  CAE  NAF  aromatic  1.316  0.020  1.316
 NJB  CAE  CAD  aromatic  1.401  0.020  1.401
 NJB  NAF  CAG  aromatic  1.330  0.020  1.330
 NJB  OAC  CAD  single    1.336  0.020  1.336
 NJB  OAC  CAB  single    1.426  0.020  1.426
 NJB  NAK  NAL  aromatic  1.353  0.020  1.353
 NJB  NAK  CAJ  aromatic  1.302  0.020  1.302
 NJB  CAD  CAI  aromatic  1.392  0.020  1.392
 NJB  OAT  CAS  double    1.225  0.020  1.225
 NJB  CAO  CAP  single    1.534  0.020  1.534
 NJB  CAO  CAN  single    1.555  0.020  1.555
 NJB  CAP  NAR  single    1.434  0.020  1.434
 NJB  CAP  CAQ  single    1.541  0.020  1.541
 NJB  CAA  CAB  single    1.509  0.020  1.509
 NJB  NAL  CAM  aromatic  1.301  0.020  1.301
 NJB  CAG  CAJ  single    1.460  0.020  1.460
 NJB  CAG  CAH  aromatic  1.389  0.020  1.389
 NJB  CAJ  NBE  aromatic  1.366  0.020  1.366
 NJB  CAS  NAR  single    1.334  0.020  1.334
 NJB  CAS  CAU  single    1.511  0.020  1.511
 NJB  CBG  CBH  aromatic  1.386  0.020  1.386
 NJB  CBG  CBF  aromatic  1.385  0.020  1.385
 NJB  CAM  NBE  aromatic  1.365  0.020  1.365
 NJB  CAM  CAN  single    1.481  0.020  1.481
 NJB  CAI  CAH  aromatic  1.384  0.020  1.384
 NJB  NBE  CBF  single    1.415  0.020  1.415
 NJB  CAQ  CAN  single    1.543  0.020  1.543
 NJB  CBD  CAU  aromatic  1.370  0.020  1.370
 NJB  CBD  CBC  aromatic  1.408  0.020  1.408
 NJB  CBH  CBI  aromatic  1.388  0.020  1.388
 NJB  CAU  CAV  aromatic  1.426  0.020  1.426
 NJB  CBF  CBK  aromatic  1.390  0.020  1.390
 NJB  CBC  NBB  aromatic  1.304  0.020  1.304
 NJB  CAV  NAW  aromatic  1.351  0.020  1.351
 NJB  CAV  CBA  aromatic  1.417  0.020  1.417
 NJB  NAW  CAX  aromatic  1.306  0.020  1.306
 NJB  NBB  CBA  aromatic  1.350  0.020  1.350
 NJB  CBA  CAZ  aromatic  1.412  0.020  1.412
 NJB  CBI  CBJ  aromatic  1.387  0.020  1.387
 NJB  CAX  CAY  aromatic  1.408  0.020  1.408
 NJB  CBK  CBJ  aromatic  1.384  0.020  1.384
 NJB  CBK  CL1  single    1.725  0.020  1.725
 NJB  CAZ  CAY  aromatic  1.365  0.020  1.365
 NJB  CBJ  HBJ  single    0.930  0.020  1.080
 NJB  CBI  HBI  single    0.930  0.020  1.080
 NJB  CBH  HBH  single    0.930  0.020  1.080
 NJB  CBG  HBG  single    0.930  0.020  1.080
 NJB  CAH  HAH  single    0.930  0.020  1.080
 NJB  CAI  HAI  single    0.930  0.020  1.080
 NJB  CAE  HAF  single    0.930  0.020  1.080
 NJB  CAB  HAD  single    0.970  0.020  1.090
 NJB  CAB  HAE  single    0.970  0.020  1.090
 NJB  CAA  HAC  single    0.970  0.020  1.090
 NJB  CAA  HAA  single    0.970  0.020  1.090
 NJB  CAA  HAB  single    0.970  0.020  1.090
 NJB  CAN  HAN  single    0.970  0.020  1.090
 NJB  CAQ  HAS  single    0.970  0.020  1.090
 NJB  CAQ  HAR  single    0.970  0.020  1.090
 NJB  CAO  HAP  single    0.970  0.020  1.090
 NJB  CAO  HAO  single    0.970  0.020  1.090
 NJB  CAP  HAQ  single    0.970  0.020  1.090
 NJB  NAR  HBK  single    0.860  0.020  1.020
 NJB  CAX  HAX  single    0.930  0.020  1.080
 NJB  CAY  HAY  single    0.930  0.020  1.080
 NJB  CAZ  HAZ  single    0.930  0.020  1.080
 NJB  CBC  HBC  single    0.930  0.020  1.080
 NJB  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
 NJB  CBF  CBK  CBJ  120.50  3.000
 NJB  CBJ  CBK  CL1  119.94  3.000
 NJB  CBF  CBK  CL1  119.56  3.000
 NJB  HBJ  CBJ  CBI  120.55  3.000
 NJB  HBJ  CBJ  CBK  120.05  3.000
 NJB  CBI  CBJ  CBK  119.40  3.000
 NJB  HBI  CBI  CBH  120.26  3.000
 NJB  HBI  CBI  CBJ  119.33  3.000
 NJB  CBH  CBI  CBJ  120.41  3.000
 NJB  HBH  CBH  CBG  119.77  3.000
 NJB  HBH  CBH  CBI  120.36  3.000
 NJB  CBG  CBH  CBI  119.87  3.000
 NJB  HBG  CBG  CBF  119.32  3.000
 NJB  HBG  CBG  CBH  120.60  3.000
 NJB  CBF  CBG  CBH  120.08  3.000
 NJB  NBE  CBF  CBG  120.14  3.000
 NJB  NBE  CBF  CBK  120.07  3.000
 NJB  CBG  CBF  CBK  119.75  3.000
 NJB  CAM  NBE  CAJ  105.08  3.000
 NJB  CAM  NBE  CBF  125.00  3.000
 NJB  CAJ  NBE  CBF  129.60  3.000
 NJB  NAK  CAJ  CAG  125.00  3.000
 NJB  CAG  CAJ  NBE  125.87  3.000
 NJB  NAK  CAJ  NBE  109.13  3.000
 NJB  NAF  CAG  CAH  122.02  3.000
 NJB  CAH  CAG  CAJ  120.24  3.000
 NJB  NAF  CAG  CAJ  117.74  3.000
 NJB  HAH  CAH  CAI  120.17  3.000
 NJB  HAH  CAH  CAG  120.58  3.000
 NJB  CAI  CAH  CAG  119.26  3.000
 NJB  HAI  CAI  CAD  122.08  3.000
 NJB  HAI  CAI  CAH  119.27  3.000
 NJB  CAD  CAI  CAH  118.65  3.000
 NJB  CAE  NAF  CAG  119.12  3.000
 NJB  HAF  CAE  CAD  119.52  3.000
 NJB  HAF  CAE  NAF  117.26  3.000
 NJB  CAD  CAE  NAF  123.23  3.000
 NJB  OAC  CAD  CAE  116.71  3.000
 NJB  OAC  CAD  CAI  125.57  3.000
 NJB  CAE  CAD  CAI  117.72  3.000
 NJB  CAB  OAC  CAD  118.86  3.000
 NJB  HAE  CAB  HAD  107.77  3.000
 NJB  HAE  CAB  CAA  110.50  3.000
 NJB  HAD  CAB  CAA  110.70  3.000
 NJB  HAE  CAB  OAC  109.96  3.000
 NJB  HAD  CAB  OAC  109.87  3.000
 NJB  CAA  CAB  OAC  108.05  3.000
 NJB  HAB  CAA  HAA  108.76  3.000
 NJB  HAB  CAA  HAC  107.93  3.000
 NJB  HAA  CAA  HAC  107.94  3.000
 NJB  HAB  CAA  CAB  111.52  3.000
 NJB  HAA  CAA  CAB  111.36  3.000
 NJB  HAC  CAA  CAB  109.21  3.000
 NJB  NAL  NAK  CAJ  108.31  3.000
 NJB  CAM  NAL  NAK  108.17  3.000
 NJB  CAN  CAM  NAL  127.28  3.000
 NJB  CAN  CAM  NBE  123.41  3.000
 NJB  NAL  CAM  NBE  109.30  3.000
 NJB  HAN  CAN  CAO  114.43  3.000
 NJB  HAN  CAN  CAQ  115.50  3.000
 NJB  CAO  CAN  CAQ   88.21  3.000
 NJB  HAN  CAN  CAM  109.73  3.000
 NJB  CAQ  CAN  CAM  114.16  3.000
 NJB  CAO  CAN  CAM  113.54  3.000
 NJB  HAR  CAQ  HAS  109.43  3.000
 NJB  HAR  CAQ  CAP  117.44  3.000
 NJB  HAS  CAQ  CAP  111.54  3.000
 NJB  HAR  CAQ  CAN  117.80  3.000
 NJB  HAS  CAQ  CAN  110.49  3.000
 NJB  CAP  CAQ  CAN   88.79  3.000
 NJB  HAO  CAO  HAP  108.75  3.000
 NJB  HAO  CAO  CAP  112.26  3.000
 NJB  HAP  CAO  CAP  117.45  3.000
 NJB  HAO  CAO  CAN  110.35  3.000
 NJB  HAP  CAO  CAN  118.22  3.000
 NJB  CAP  CAO  CAN   88.63  3.000
 NJB  HAQ  CAP  NAR  109.68  3.000
 NJB  HAQ  CAP  CAO  111.01  3.000
 NJB  NAR  CAP  CAO  115.91  3.000
 NJB  HAQ  CAP  CAQ  110.40  3.000
 NJB  NAR  CAP  CAQ  119.35  3.000
 NJB  CAO  CAP  CAQ   89.03  3.000
 NJB  HBK  NAR  CAS  117.24  3.000
 NJB  HBK  NAR  CAP  120.29  3.000
 NJB  CAS  NAR  CAP  122.25  3.000
 NJB  CAU  CAS  OAT  119.64  3.000
 NJB  CAU  CAS  NAR  117.13  3.000
 NJB  OAT  CAS  NAR  123.23  3.000
 NJB  CBD  CAU  CAV  117.03  3.000
 NJB  CAV  CAU  CAS  126.21  3.000
 NJB  CBD  CAU  CAS  116.76  3.000
 NJB  CBA  CAV  NAW  121.11  3.000
 NJB  CBA  CAV  CAU  117.87  3.000
 NJB  NAW  CAV  CAU  121.02  3.000
 NJB  CAX  NAW  CAV  119.46  3.000
 NJB  HAX  CAX  CAY  119.84  3.000
 NJB  HAX  CAX  NAW  116.61  3.000
 NJB  CAY  CAX  NAW  123.55  3.000
 NJB  HAY  CAY  CAZ  121.70  3.000
 NJB  HAY  CAY  CAX  119.86  3.000
 NJB  CAZ  CAY  CAX  118.44  3.000
 NJB  HAZ  CAZ  CBA  118.75  3.000
 NJB  HAZ  CAZ  CAY  121.90  3.000
 NJB  CBA  CAZ  CAY  119.35  3.000
 NJB  NBB  CBA  CAZ  118.59  3.000
 NJB  CAZ  CBA  CAV  118.09  3.000
 NJB  NBB  CBA  CAV  123.31  3.000
 NJB  CBC  NBB  CBA  117.57  3.000
 NJB  HBC  CBC  CBD  119.20  3.000
 NJB  HBC  CBC  NBB  117.05  3.000
 NJB  CBD  CBC  NBB  123.75  3.000
 NJB  HBD  CBD  CBC  119.06  3.000
 NJB  HBD  CBD  CAU  120.48  3.000
 NJB  CBC  CBD  CAU  120.46  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
 NJB  CONST_01  CBH  CBG  CBF  CBK    0.00   0.0  0
 NJB  CONST_04  CBH  CBI  CBJ  CBK    0.00   0.0  0
 NJB  CONST_05  CBG  CBH  CBI  CBJ    0.00   0.0  0
 NJB  CONST_06  CBG  CBF  CBK  CBJ    0.00   0.0  0
 NJB  CONST_07  NBE  CBF  CBK  CBJ  180.00   0.0  0
 NJB  CONST_08  CBF  CBG  CBH  CBI    0.00   0.0  0
 NJB  CONST_09  CBF  CBK  CBJ  CBI    0.00   0.0  0
 NJB  CONST_10  NBE  CBF  CBG  CBH  180.00   0.0  0
 NJB  CONST_13  NAK  CAJ  NBE  CBF  180.00   0.0  0
 NJB  CONST_14  CAG  CAJ  NBE  CBF    0.00   0.0  0
 NJB  CONST_15  NAL  CAM  NBE  CBF  180.00   0.0  0
 NJB  CONST_16  NAL  NAK  CAJ  NBE    0.00   0.0  0
 NJB  CONST_17  NAF  CAG  CAJ  NBE    0.00   0.0  0
 NJB  CONST_18  CAH  CAG  CAJ  NBE  180.00   0.0  0
 NJB  CONST_19  NAK  NAL  CAM  NBE    0.00   0.0  0
 NJB  CONST_20  CAM  NAL  NAK  CAJ    0.00   0.0  0
 NJB  CONST_21  CAE  NAF  CAG  CAJ  180.00   0.0  0
 NJB  CONST_22  CAI  CAH  CAG  CAJ  180.00   0.0  0
 NJB  CONST_23  NAL  CAM  NBE  CAJ    0.00   0.0  0
 NJB  CONST_24  CAD  CAE  NAF  CAG    0.00   0.0  0
 NJB  CONST_25  NAL  NAK  CAJ  CAG  180.00   0.0  0
 NJB  CONST_26  CAM  NBE  CAJ  CAG  180.00   0.0  0
 NJB  CONST_27  CAD  CAI  CAH  CAG    0.00   0.0  0
 NJB  CONST_28  CAE  NAF  CAG  CAH    0.00   0.0  0
 NJB  CONST_29  NAK  CAJ  CAG  CAH    0.00   0.0  0
 NJB  CONST_30  CAE  CAD  CAI  CAH    0.00   0.0  0
 NJB  CONST_31  NAF  CAE  CAD  CAI    0.00   0.0  0
 NJB  CONST_32  NAF  CAG  CAH  CAI    0.00   0.0  0
 NJB  CONST_33  NAK  CAJ  CAG  NAF  180.00   0.0  0
 NJB  CONST_34  CAM  NBE  CAJ  NAK    0.00   0.0  0
 NJB  CONST_35  NBB  CBC  CBD  CAU    0.00   0.0  0
 NJB  CONST_36  CAX  NAW  CAV  CAU  180.00   0.0  0
 NJB  CONST_37  NBB  CBA  CAV  CAU    0.00   0.0  0
 NJB  CONST_38  CAZ  CBA  CAV  CAU  180.00   0.0  0
 NJB  CONST_39  CBC  CBD  CAU  CAV    0.00   0.0  0
 NJB  CONST_40  CAY  CAX  NAW  CAV    0.00   0.0  0
 NJB  CONST_41  CBC  NBB  CBA  CAV    0.00   0.0  0
 NJB  CONST_42  CAY  CAZ  CBA  CAV    0.00   0.0  0
 NJB  CONST_43  CBD  CAU  CAV  NAW  180.00   0.0  0
 NJB  CONST_44  NBB  CBA  CAV  NAW  180.00   0.0  0
 NJB  CONST_45  CAZ  CBA  CAV  NAW    0.00   0.0  0
 NJB  CONST_46  CAZ  CAY  CAX  NAW    0.00   0.0  0
 NJB  CONST_47  CBA  CAV  NAW  CAX    0.00   0.0  0
 NJB  CONST_48  CBA  CAZ  CAY  CAX    0.00   0.0  0
 NJB  CONST_49  NBB  CBA  CAZ  CAY  180.00   0.0  0
 NJB  CONST_50  CBC  NBB  CBA  CAZ  180.00   0.0  0
 NJB  CONST_51  CBD  CAU  CAV  CBA    0.00   0.0  0
 NJB  CONST_52  CBD  CBC  NBB  CBA    0.00   0.0  0
 NJB  CONST_53  CAN  CAM  NBE  CBF    0.00   0.0  0
 NJB  CONST_54  CAN  CAM  NBE  CAJ  180.00   0.0  0
 NJB  CONST_55  CAN  CAM  NAL  NAK  180.00   0.0  0
 NJB  CONST_56  CBG  CBF  CBK  CL1  180.00   0.0  0
 NJB  CONST_57  NBE  CBF  CBK  CL1    0.00   0.0  0
 NJB  CONST_58  CBI  CBJ  CBK  CL1  180.00   0.0  0
 NJB  CONST_59  OAC  CAD  CAI  CAH  180.00   0.0  0
 NJB  CONST_60  OAC  CAD  CAE  NAF  180.00   0.0  0
 NJB  CONST_61  CBC  CBD  CAU  CAS  180.00   0.0  0
 NJB  CONST_62  NAW  CAV  CAU  CAS    0.00   0.0  0
 NJB  CONST_63  CBA  CAV  CAU  CAS  180.00   0.0  0
 NJB  CONST_64  HBG  CBG  CBF  CBK  180.00   0.0  0
 NJB  CONST_65  HBI  CBI  CBJ  CBK  180.00   0.0  0
 NJB  CONST_66  HBH  CBH  CBI  CBJ  180.00   0.0  0
 NJB  CONST_67  HBJ  CBJ  CBI  CBH  180.00   0.0  0
 NJB  CONST_68  HAH  CAH  CAG  CAJ    0.00   0.0  0
 NJB  CONST_69  HAF  CAE  NAF  CAG  180.00   0.0  0
 NJB  CONST_70  HAI  CAI  CAH  CAG  180.00   0.0  0
 NJB  CONST_71  HBC  CBC  CBD  CAU  180.00   0.0  0
 NJB  CONST_72  HBD  CBD  CAU  CAV  180.00   0.0  0
 NJB  CONST_73  HAX  CAX  NAW  CAV  180.00   0.0  0
 NJB  CONST_74  HAZ  CAZ  CBA  CAV  180.00   0.0  0
 NJB  CONST_75  HAY  CAY  CAX  NAW  180.00   0.0  0
 NJB  CONST_76  CAU  CAS  NAR  CAP  180.00   0.0  0
 NJB  CONST_77  OAT  CAS  NAR  CAP    0.00   0.0  0
 NJB  CONST_78  HBK  NAR  CAS  CAU    0.00   0.0  0
 NJB  Var_01    CBD  CAU  CAS  NAR  178.07  30.0  2
 NJB  Var_02    CAA  CAB  OAC  CAD  177.59  30.0  3
 NJB  Var_03    HAC  CAA  CAB  OAC  179.79  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
 NJB  chir_01  CAN  CAO  CAM  CAQ  positiv
 NJB  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
 NJB  plan-1  CBF  0.020
 NJB  plan-1  NBE  0.020
 NJB  plan-1  CAJ  0.020
 NJB  plan-1  CAG  0.020
 NJB  plan-1  NAK  0.020
 NJB  plan-1  NAL  0.020
 NJB  plan-1  CAM  0.020
 NJB  plan-1  CAN  0.020
 NJB  plan-2  CL1  0.020
 NJB  plan-2  CBK  0.020
 NJB  plan-2  CBJ  0.020
 NJB  plan-2  CBI  0.020
 NJB  plan-2  CBH  0.020
 NJB  plan-2  CBG  0.020
 NJB  plan-2  CBF  0.020
 NJB  plan-2  NBE  0.020
 NJB  plan-2  HBJ  0.020
 NJB  plan-2  HBI  0.020
 NJB  plan-2  HBH  0.020
 NJB  plan-2  HBG  0.020
 NJB  plan-3  CAJ  0.020
 NJB  plan-3  CAG  0.020
 NJB  plan-3  CAH  0.020
 NJB  plan-3  CAI  0.020
 NJB  plan-3  NAF  0.020
 NJB  plan-3  CAE  0.020
 NJB  plan-3  CAD  0.020
 NJB  plan-3  OAC  0.020
 NJB  plan-3  HAH  0.020
 NJB  plan-3  HAI  0.020
 NJB  plan-3  HAF  0.020
 NJB  plan-4  CAS  0.020
 NJB  plan-4  CAU  0.020
 NJB  plan-4  CAV  0.020
 NJB  plan-4  NAW  0.020
 NJB  plan-4  CAX  0.020
 NJB  plan-4  CAY  0.020
 NJB  plan-4  CAZ  0.020
 NJB  plan-4  CBA  0.020
 NJB  plan-4  NBB  0.020
 NJB  plan-4  CBC  0.020
 NJB  plan-4  CBD  0.020
 NJB  plan-4  HAX  0.020
 NJB  plan-4  HAY  0.020
 NJB  plan-4  HAZ  0.020
 NJB  plan-4  HBC  0.020
 NJB  plan-4  HBD  0.020
 NJB  plan-5  CAP  0.020
 NJB  plan-5  NAR  0.020
 NJB  plan-5  CAS  0.020
 NJB  plan-5  OAT  0.020
 NJB  plan-5  CAU  0.020
 NJB  plan-5  HBK  0.020

