# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:23:32 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-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)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
 NG5  NG5  ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-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 OK
;

data_comp_NG5
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
 NG5  FBH  F  F     0  -0.295  49.1348   -4.5774  178.5750
 NG5  CBG  C  CR6   0   0.576  50.0413   -5.0849  177.7377
 NG5  CBI  C  CR16  0  -0.427  51.1119   -5.7979  178.2317
 NG5  CBJ  C  CR16  0  -0.231  52.0413   -6.3115  177.3354
 NG5  CBK  C  CR16  0  -0.274  51.8904   -6.1133  175.9703
 NG5  CBL  C  CR16  0  -0.246  50.8053   -5.3919  175.4924
 NG5  CBF  C  CR6   0   0.100  49.8769   -4.8715  176.3786
 NG5  NBE  N  NR5   0  -0.587  48.8103   -4.0629  175.9172
 NG5  CAJ  C  CR5   0   0.422  47.4958   -4.3579  175.7011
 NG5  CAG  C  CR6   0   0.147  46.8608   -5.6518  175.9311
 NG5  CAF  C  CR16  0  -0.278  45.6019   -5.9191  175.4083
 NG5  CAE  C  CR16  0  -0.289  45.0159   -7.1500  175.6502
 NG5  NAH  N  N     0  -0.401  47.5256   -6.5445  176.6595
 NG5  CAI  C  CR16  0  -0.151  46.9786   -7.7184  176.8901
 NG5  CAD  C  CR6   0   0.318  45.7149   -8.0843  176.4090
 NG5  OAC  O  O2    0  -0.460  45.2852   -9.3098  176.7219
 NG5  CAB  C  CH2   0  -0.196  43.9935   -9.7184  176.2773
 NG5  CAA  C  CH3   0  -0.682  43.7525  -11.1257  176.7654
 NG5  NAK  N  N     0  -0.331  46.8909   -3.2981  175.2424
 NG5  NAL  N  N     0  -0.327  47.7954   -2.2952  175.1537
 NG5  CAM  C  CR5   0   0.459  48.9435   -2.7531  175.5595
 NG5  CAN  C  C     0  -0.386  50.2303   -2.0318  175.6224
 NG5  CAQ  C  C     0  -0.463  51.1835   -2.1065  174.4037
 NG5  CAO  C  C     0  -0.413  50.2450   -0.5023  175.4652
 NG5  CAP  C  C     0  -0.107  51.5680   -0.6437  174.6775
 NG5  NAR  N  NH1   0  -0.677  52.7398   -0.6030  175.5185
 NG5  CAS  C  C     0   0.560  53.2188    0.5253  176.0427
 NG5  OAT  O  O     0  -0.485  52.7745    1.6353  175.7806
 NG5  CAU  C  CR6   0   0.003  54.3874    0.3809  176.9905
 NG5  CAV  C  CR66  0   0.244  54.8709   -0.8446  177.5387
 NG5  NAW  N  N     0  -0.499  54.3034   -2.0267  177.2104
 NG5  CAX  C  CR16  0  -0.035  54.7543   -3.1288  177.7469
 NG5  CAY  C  CR16  0  -0.332  55.8216   -3.1661  178.6638
 NG5  CAZ  C  CR16  0  -0.172  56.4243   -1.9907  179.0075
 NG5  CBA  C  CR66  0   0.183  55.9580   -0.7821  178.4451
 NG5  NBB  N  N     0  -0.416  56.5652    0.3725  178.7944
 NG5  CBC  C  CR16  0  -0.069  56.1113    1.4769  178.2698
 NG5  CBD  C  CR16  0  -0.351  55.0253    1.5302  177.3741
 NG5  HBI  H  HCR6  0   0.289  51.2192   -5.9476  179.2979
 NG5  HBJ  H  HCR6  0   0.277  52.8877   -6.8697  177.7124
 NG5  HBK  H  HCR6  0   0.272  52.6145   -6.5182  175.2772
 NG5  HBL  H  HCR6  0   0.285  50.6748   -5.2292  174.4302
 NG5  HAG  H  HCR6  0   0.278  45.0837   -5.1794  174.8141
 NG5  HAF  H  HCR6  0   0.299  44.0367   -7.3584  175.2420
 NG5  HAI  H  HCR6  0   0.269  47.5472   -8.4229  177.4887
 NG5  HAD  H  HCH2  0   0.232  43.2321   -9.0380  176.6723
 NG5  HAE  H  HCH2  0   0.232  43.9444   -9.6769  175.1845
 NG5  HAC  H  HCH3  0   0.241  42.7671  -11.4549  176.4376
 NG5  HAA  H  HCH3  0   0.237  44.4892  -11.8200  176.3613
 NG5  HAB  H  HCH3  0   0.238  43.7793  -11.1815  177.8536
 NG5  HAN  H  H     0   0.282  50.7616   -2.3258  176.5310
 NG5  HAS  H  H     0   0.270  50.6278   -2.1970  173.4708
 NG5  HAR  H  H     0   0.258  51.9765   -2.8552  174.4185
 NG5  HAP  H  H     0   0.257  50.2521    0.1002  176.3724
 NG5  HAO  H  H     0   0.252  49.4419   -0.1584  174.8135
 NG5  HAQ  H  H     0   0.266  51.6925    0.0078  173.8124
 NG5  HBM  H  HNH1  0   0.427  53.1443   -1.4707  175.8655
 NG5  HAX  H  HCR6  0   0.273  54.2614   -4.0489  177.4526
 NG5  HAY  H  HCR6  0   0.285  56.1454   -4.1118  179.0745
 NG5  HAZ  H  HCR6  0   0.288  57.2525   -1.9558  179.7032
 NG5  HBC  H  HCR6  0   0.279  56.6087    2.3978  178.5527
 NG5  HBD  H  HCR6  0   0.281  54.7025    2.4900  176.9965

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
 NG5  CAI  NAH  aromatic  1.315  0.020  1.315
 NG5  CAI  CAD  aromatic  1.401  0.020  1.401
 NG5  NAH  CAG  aromatic  1.330  0.020  1.330
 NG5  NAK  NAL  aromatic  1.353  0.020  1.353
 NG5  NAK  CAJ  aromatic  1.304  0.020  1.304
 NG5  OAT  CAS  double    1.224  0.020  1.224
 NG5  OAC  CAD  single    1.336  0.020  1.336
 NG5  OAC  CAB  single    1.426  0.020  1.426
 NG5  NAL  CAM  aromatic  1.301  0.020  1.301
 NG5  CAD  CAE  aromatic  1.392  0.020  1.392
 NG5  CAP  CAQ  single    1.537  0.020  1.537
 NG5  CAP  NAR  single    1.443  0.020  1.443
 NG5  CAP  CAO  single    1.546  0.020  1.546
 NG5  CAA  CAB  single    1.509  0.020  1.509
 NG5  CAG  CAJ  single    1.460  0.020  1.460
 NG5  CAG  CAF  aromatic  1.389  0.020  1.389
 NG5  CAJ  NBE  aromatic  1.364  0.020  1.364
 NG5  CAS  NAR  single    1.333  0.020  1.333
 NG5  CAS  CAU  single    1.512  0.020  1.512
 NG5  CAQ  CAN  single    1.549  0.020  1.549
 NG5  CAM  NBE  aromatic  1.364  0.020  1.364
 NG5  CAM  CAN  single    1.476  0.020  1.476
 NG5  CAO  CAN  single    1.538  0.020  1.538
 NG5  CAE  CAF  aromatic  1.385  0.020  1.385
 NG5  CBL  CBK  aromatic  1.388  0.020  1.388
 NG5  CBL  CBF  aromatic  1.385  0.020  1.385
 NG5  NBE  CBF  single    1.416  0.020  1.416
 NG5  CBD  CAU  aromatic  1.369  0.020  1.369
 NG5  CBD  CBC  aromatic  1.409  0.020  1.409
 NG5  CAU  CAV  aromatic  1.427  0.020  1.427
 NG5  CBC  NBB  aromatic  1.304  0.020  1.304
 NG5  CBK  CBJ  aromatic  1.388  0.020  1.388
 NG5  CBF  CBG  aromatic  1.386  0.020  1.386
 NG5  CAV  NAW  aromatic  1.352  0.020  1.352
 NG5  CAV  CBA  aromatic  1.417  0.020  1.417
 NG5  NAW  CAX  aromatic  1.306  0.020  1.306
 NG5  NBB  CBA  aromatic  1.351  0.020  1.351
 NG5  CBA  CAZ  aromatic  1.412  0.020  1.412
 NG5  CAX  CAY  aromatic  1.408  0.020  1.408
 NG5  CBJ  CBI  aromatic  1.390  0.020  1.390
 NG5  CBG  CBI  aromatic  1.378  0.020  1.378
 NG5  CBG  FBH  single    1.334  0.020  1.334
 NG5  CAZ  CAY  aromatic  1.365  0.020  1.365
 NG5  CBI  HBI  single    0.930  0.020  1.080
 NG5  CBJ  HBJ  single    0.930  0.020  1.080
 NG5  CBK  HBK  single    0.930  0.020  1.080
 NG5  CBL  HBL  single    0.930  0.020  1.080
 NG5  CAF  HAG  single    0.930  0.020  1.080
 NG5  CAE  HAF  single    0.930  0.020  1.080
 NG5  CAI  HAI  single    0.930  0.020  1.080
 NG5  CAB  HAD  single    0.970  0.020  1.090
 NG5  CAB  HAE  single    0.970  0.020  1.090
 NG5  CAA  HAC  single    0.970  0.020  1.090
 NG5  CAA  HAA  single    0.970  0.020  1.090
 NG5  CAA  HAB  single    0.970  0.020  1.090
 NG5  CAN  HAN  single    0.970  0.020  1.090
 NG5  CAQ  HAS  single    0.970  0.020  1.090
 NG5  CAQ  HAR  single    0.970  0.020  1.090
 NG5  CAO  HAP  single    0.970  0.020  1.090
 NG5  CAO  HAO  single    0.970  0.020  1.090
 NG5  CAP  HAQ  single    0.970  0.020  1.090
 NG5  NAR  HBM  single    0.860  0.020  1.020
 NG5  CAX  HAX  single    0.930  0.020  1.080
 NG5  CAY  HAY  single    0.930  0.020  1.080
 NG5  CAZ  HAZ  single    0.930  0.020  1.080
 NG5  CBC  HBC  single    0.930  0.020  1.080
 NG5  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
 NG5  CBF  CBG  CBI  121.57  3.000
 NG5  CBI  CBG  FBH  119.98  3.000
 NG5  CBF  CBG  FBH  118.45  3.000
 NG5  HBI  CBI  CBJ  121.21  3.000
 NG5  HBI  CBI  CBG  120.13  3.000
 NG5  CBJ  CBI  CBG  118.66  3.000
 NG5  HBJ  CBJ  CBK  120.11  3.000
 NG5  HBJ  CBJ  CBI  119.29  3.000
 NG5  CBK  CBJ  CBI  120.60  3.000
 NG5  HBK  CBK  CBL  119.84  3.000
 NG5  HBK  CBK  CBJ  120.30  3.000
 NG5  CBL  CBK  CBJ  119.87  3.000
 NG5  HBL  CBL  CBF  119.38  3.000
 NG5  HBL  CBL  CBK  120.69  3.000
 NG5  CBF  CBL  CBK  119.94  3.000
 NG5  NBE  CBF  CBL  120.74  3.000
 NG5  NBE  CBF  CBG  119.80  3.000
 NG5  CBL  CBF  CBG  119.36  3.000
 NG5  CAM  NBE  CAJ  105.08  3.000
 NG5  CAM  NBE  CBF  124.07  3.000
 NG5  CAJ  NBE  CBF  130.84  3.000
 NG5  NAK  CAJ  CAG  125.05  3.000
 NG5  CAG  CAJ  NBE  125.86  3.000
 NG5  NAK  CAJ  NBE  109.09  3.000
 NG5  NAH  CAG  CAF  122.00  3.000
 NG5  CAF  CAG  CAJ  120.37  3.000
 NG5  NAH  CAG  CAJ  117.64  3.000
 NG5  HAG  CAF  CAE  120.09  3.000
 NG5  HAG  CAF  CAG  120.64  3.000
 NG5  CAE  CAF  CAG  119.27  3.000
 NG5  HAF  CAE  CAD  122.09  3.000
 NG5  HAF  CAE  CAF  119.26  3.000
 NG5  CAD  CAE  CAF  118.65  3.000
 NG5  CAI  NAH  CAG  119.15  3.000
 NG5  HAI  CAI  CAD  119.51  3.000
 NG5  HAI  CAI  NAH  117.26  3.000
 NG5  CAD  CAI  NAH  123.23  3.000
 NG5  OAC  CAD  CAI  116.70  3.000
 NG5  OAC  CAD  CAE  125.59  3.000
 NG5  CAI  CAD  CAE  117.71  3.000
 NG5  CAB  OAC  CAD  118.76  3.000
 NG5  HAE  CAB  HAD  107.78  3.000
 NG5  HAE  CAB  CAA  110.55  3.000
 NG5  HAD  CAB  CAA  110.60  3.000
 NG5  HAE  CAB  OAC  109.94  3.000
 NG5  HAD  CAB  OAC  109.85  3.000
 NG5  CAA  CAB  OAC  108.13  3.000
 NG5  HAB  CAA  HAA  108.72  3.000
 NG5  HAB  CAA  HAC  107.89  3.000
 NG5  HAA  CAA  HAC  107.90  3.000
 NG5  HAB  CAA  CAB  111.51  3.000
 NG5  HAA  CAA  CAB  111.48  3.000
 NG5  HAC  CAA  CAB  109.21  3.000
 NG5  NAL  NAK  CAJ  108.38  3.000
 NG5  CAM  NAL  NAK  107.97  3.000
 NG5  CAN  CAM  NAL  127.63  3.000
 NG5  CAN  CAM  NBE  122.88  3.000
 NG5  NAL  CAM  NBE  109.48  3.000
 NG5  HAN  CAN  CAO  110.36  3.000
 NG5  HAN  CAN  CAQ  110.00  3.000
 NG5  CAO  CAN  CAQ   87.80  3.000
 NG5  HAN  CAN  CAM  109.13  3.000
 NG5  CAO  CAN  CAM  119.33  3.000
 NG5  CAQ  CAN  CAM  118.64  3.000
 NG5  HAR  CAQ  HAS  108.99  3.000
 NG5  HAR  CAQ  CAP  117.97  3.000
 NG5  HAS  CAQ  CAP  111.05  3.000
 NG5  HAR  CAQ  CAN  118.02  3.000
 NG5  HAS  CAQ  CAN  111.33  3.000
 NG5  CAP  CAQ  CAN   88.16  3.000
 NG5  HAO  CAO  HAP  109.17  3.000
 NG5  HAO  CAO  CAP  110.78  3.000
 NG5  HAP  CAO  CAP  117.99  3.000
 NG5  HAO  CAO  CAN  111.59  3.000
 NG5  HAP  CAO  CAN  117.72  3.000
 NG5  CAP  CAO  CAN   88.24  3.000
 NG5  HAQ  CAP  NAR  110.67  3.000
 NG5  HAQ  CAP  CAO  116.57  3.000
 NG5  NAR  CAP  CAO  113.29  3.000
 NG5  HAQ  CAP  CAQ  117.13  3.000
 NG5  CAO  CAP  CAQ   87.92  3.000
 NG5  NAR  CAP  CAQ  109.50  3.000
 NG5  HBM  NAR  CAS  116.39  3.000
 NG5  HBM  NAR  CAP  119.81  3.000
 NG5  CAS  NAR  CAP  123.02  3.000
 NG5  CAU  CAS  OAT  120.10  3.000
 NG5  CAU  CAS  NAR  116.33  3.000
 NG5  OAT  CAS  NAR  123.56  3.000
 NG5  CBD  CAU  CAV  117.09  3.000
 NG5  CAV  CAU  CAS  125.80  3.000
 NG5  CBD  CAU  CAS  117.11  3.000
 NG5  CBA  CAV  NAW  121.07  3.000
 NG5  CBA  CAV  CAU  117.90  3.000
 NG5  NAW  CAV  CAU  121.03  3.000
 NG5  CAX  NAW  CAV  119.55  3.000
 NG5  HAX  CAX  CAY  119.93  3.000
 NG5  HAX  CAX  NAW  116.58  3.000
 NG5  CAY  CAX  NAW  123.49  3.000
 NG5  HAY  CAY  CAZ  121.71  3.000
 NG5  HAY  CAY  CAX  119.87  3.000
 NG5  CAZ  CAY  CAX  118.43  3.000
 NG5  HAZ  CAZ  CBA  118.76  3.000
 NG5  HAZ  CAZ  CAY  121.84  3.000
 NG5  CBA  CAZ  CAY  119.40  3.000
 NG5  NBB  CBA  CAZ  118.70  3.000
 NG5  CAZ  CBA  CAV  118.06  3.000
 NG5  NBB  CBA  CAV  123.24  3.000
 NG5  CBC  NBB  CBA  117.61  3.000
 NG5  HBC  CBC  CBD  119.17  3.000
 NG5  HBC  CBC  NBB  117.04  3.000
 NG5  CBD  CBC  NBB  123.79  3.000
 NG5  HBD  CBD  CBC  119.08  3.000
 NG5  HBD  CBD  CAU  120.56  3.000
 NG5  CBC  CBD  CAU  120.36  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
 NG5  CONST_01  CBK  CBL  CBF  CBG     0.00   0.0  0
 NG5  CONST_04  CBK  CBJ  CBI  CBG     0.00   0.0  0
 NG5  CONST_05  CBL  CBK  CBJ  CBI     0.00   0.0  0
 NG5  CONST_06  CBL  CBF  CBG  CBI     0.00   0.0  0
 NG5  CONST_07  NBE  CBF  CBG  CBI   180.00   0.0  0
 NG5  CONST_08  CBF  CBL  CBK  CBJ     0.00   0.0  0
 NG5  CONST_09  CBF  CBG  CBI  CBJ     0.00   0.0  0
 NG5  CONST_10  NBE  CBF  CBL  CBK   180.00   0.0  0
 NG5  CONST_13  NAK  CAJ  NBE  CBF   180.00   0.0  0
 NG5  CONST_14  CAG  CAJ  NBE  CBF     0.00   0.0  0
 NG5  CONST_15  NAL  CAM  NBE  CBF   180.00   0.0  0
 NG5  CONST_16  NAL  NAK  CAJ  NBE     0.00   0.0  0
 NG5  CONST_17  NAH  CAG  CAJ  NBE     0.00   0.0  0
 NG5  CONST_18  CAF  CAG  CAJ  NBE   180.00   0.0  0
 NG5  CONST_19  NAK  NAL  CAM  NBE     0.00   0.0  0
 NG5  CONST_20  CAM  NAL  NAK  CAJ     0.00   0.0  0
 NG5  CONST_21  CAI  NAH  CAG  CAJ   180.00   0.0  0
 NG5  CONST_22  CAE  CAF  CAG  CAJ   180.00   0.0  0
 NG5  CONST_23  NAL  CAM  NBE  CAJ     0.00   0.0  0
 NG5  CONST_24  CAD  CAI  NAH  CAG     0.00   0.0  0
 NG5  CONST_25  NAL  NAK  CAJ  CAG   180.00   0.0  0
 NG5  CONST_26  CAM  NBE  CAJ  CAG   180.00   0.0  0
 NG5  CONST_27  CAD  CAE  CAF  CAG     0.00   0.0  0
 NG5  CONST_28  CAI  NAH  CAG  CAF     0.00   0.0  0
 NG5  CONST_29  NAK  CAJ  CAG  CAF     0.00   0.0  0
 NG5  CONST_30  CAI  CAD  CAE  CAF     0.00   0.0  0
 NG5  CONST_31  NAH  CAI  CAD  CAE     0.00   0.0  0
 NG5  CONST_32  NAH  CAG  CAF  CAE     0.00   0.0  0
 NG5  CONST_33  NAK  CAJ  CAG  NAH   180.00   0.0  0
 NG5  CONST_34  CAM  NBE  CAJ  NAK     0.00   0.0  0
 NG5  CONST_35  NBB  CBC  CBD  CAU     0.00   0.0  0
 NG5  CONST_36  CAX  NAW  CAV  CAU   180.00   0.0  0
 NG5  CONST_37  NBB  CBA  CAV  CAU     0.00   0.0  0
 NG5  CONST_38  CAZ  CBA  CAV  CAU   180.00   0.0  0
 NG5  CONST_39  CBC  CBD  CAU  CAV     0.00   0.0  0
 NG5  CONST_40  CAY  CAX  NAW  CAV     0.00   0.0  0
 NG5  CONST_41  CBC  NBB  CBA  CAV     0.00   0.0  0
 NG5  CONST_42  CAY  CAZ  CBA  CAV     0.00   0.0  0
 NG5  CONST_43  CBD  CAU  CAV  NAW   180.00   0.0  0
 NG5  CONST_44  NBB  CBA  CAV  NAW   180.00   0.0  0
 NG5  CONST_45  CAZ  CBA  CAV  NAW     0.00   0.0  0
 NG5  CONST_46  CAZ  CAY  CAX  NAW     0.00   0.0  0
 NG5  CONST_47  CBA  CAV  NAW  CAX     0.00   0.0  0
 NG5  CONST_48  CBA  CAZ  CAY  CAX     0.00   0.0  0
 NG5  CONST_49  NBB  CBA  CAZ  CAY   180.00   0.0  0
 NG5  CONST_50  CBC  NBB  CBA  CAZ   180.00   0.0  0
 NG5  CONST_51  CBD  CAU  CAV  CBA     0.00   0.0  0
 NG5  CONST_52  CBD  CBC  NBB  CBA     0.00   0.0  0
 NG5  CONST_53  CAN  CAM  NBE  CBF     0.00   0.0  0
 NG5  CONST_54  CAN  CAM  NBE  CAJ   180.00   0.0  0
 NG5  CONST_55  CAN  CAM  NAL  NAK   180.00   0.0  0
 NG5  CONST_56  CBL  CBF  CBG  FBH   180.00   0.0  0
 NG5  CONST_57  NBE  CBF  CBG  FBH     0.00   0.0  0
 NG5  CONST_58  CBJ  CBI  CBG  FBH   180.00   0.0  0
 NG5  CONST_59  OAC  CAD  CAE  CAF   180.00   0.0  0
 NG5  CONST_60  OAC  CAD  CAI  NAH   180.00   0.0  0
 NG5  CONST_61  CBC  CBD  CAU  CAS   180.00   0.0  0
 NG5  CONST_62  NAW  CAV  CAU  CAS     0.00   0.0  0
 NG5  CONST_63  CBA  CAV  CAU  CAS   180.00   0.0  0
 NG5  CONST_64  HBL  CBL  CBF  CBG   180.00   0.0  0
 NG5  CONST_65  HBJ  CBJ  CBI  CBG   180.00   0.0  0
 NG5  CONST_66  HBK  CBK  CBJ  CBI   180.00   0.0  0
 NG5  CONST_67  HBI  CBI  CBJ  CBK   180.00   0.0  0
 NG5  CONST_68  HAG  CAF  CAG  CAJ     0.00   0.0  0
 NG5  CONST_69  HAI  CAI  NAH  CAG   180.00   0.0  0
 NG5  CONST_70  HAF  CAE  CAF  CAG   180.00   0.0  0
 NG5  CONST_71  HBC  CBC  CBD  CAU   180.00   0.0  0
 NG5  CONST_72  HBD  CBD  CAU  CAV   180.00   0.0  0
 NG5  CONST_73  HAX  CAX  NAW  CAV   180.00   0.0  0
 NG5  CONST_74  HAZ  CAZ  CBA  CAV   180.00   0.0  0
 NG5  CONST_75  HAY  CAY  CAX  NAW   180.00   0.0  0
 NG5  CONST_76  CAU  CAS  NAR  CAP   180.00   0.0  0
 NG5  CONST_77  OAT  CAS  NAR  CAP     0.00   0.0  0
 NG5  CONST_78  HBM  NAR  CAS  CAU     0.00   0.0  0
 NG5  Var_01    CBD  CAU  CAS  NAR   170.05  30.0  2
 NG5  Var_02    CAA  CAB  OAC  CAD  -179.73  30.0  3
 NG5  Var_03    HAC  CAA  CAB  OAC   179.82  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
 NG5  chir_01  CAN  CAQ  CAM  CAO  positiv
 NG5  chir_02  CAP  NAR  CAQ  CAO  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
 NG5  plan-1  CBF  0.020
 NG5  plan-1  NBE  0.020
 NG5  plan-1  CAJ  0.020
 NG5  plan-1  CAG  0.020
 NG5  plan-1  NAK  0.020
 NG5  plan-1  NAL  0.020
 NG5  plan-1  CAM  0.020
 NG5  plan-1  CAN  0.020
 NG5  plan-2  FBH  0.020
 NG5  plan-2  CBG  0.020
 NG5  plan-2  CBI  0.020
 NG5  plan-2  CBJ  0.020
 NG5  plan-2  CBK  0.020
 NG5  plan-2  CBL  0.020
 NG5  plan-2  CBF  0.020
 NG5  plan-2  NBE  0.020
 NG5  plan-2  HBI  0.020
 NG5  plan-2  HBJ  0.020
 NG5  plan-2  HBK  0.020
 NG5  plan-2  HBL  0.020
 NG5  plan-3  CAJ  0.020
 NG5  plan-3  CAG  0.020
 NG5  plan-3  CAF  0.020
 NG5  plan-3  CAE  0.020
 NG5  plan-3  NAH  0.020
 NG5  plan-3  CAI  0.020
 NG5  plan-3  CAD  0.020
 NG5  plan-3  OAC  0.020
 NG5  plan-3  HAG  0.020
 NG5  plan-3  HAF  0.020
 NG5  plan-3  HAI  0.020
 NG5  plan-4  CAS  0.020
 NG5  plan-4  CAU  0.020
 NG5  plan-4  CAV  0.020
 NG5  plan-4  NAW  0.020
 NG5  plan-4  CAX  0.020
 NG5  plan-4  CAY  0.020
 NG5  plan-4  CAZ  0.020
 NG5  plan-4  CBA  0.020
 NG5  plan-4  NBB  0.020
 NG5  plan-4  CBC  0.020
 NG5  plan-4  CBD  0.020
 NG5  plan-4  HAX  0.020
 NG5  plan-4  HAY  0.020
 NG5  plan-4  HAZ  0.020
 NG5  plan-4  HBC  0.020
 NG5  plan-4  HBD  0.020
 NG5  plan-5  CAP  0.020
 NG5  plan-5  NAR  0.020
 NG5  plan-5  CAS  0.020
 NG5  plan-5  OAT  0.020
 NG5  plan-5  CAU  0.020
 NG5  plan-5  HBM  0.020

