# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 09:35:24 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-~{N},~{N}-dimethyl-pyridin-1-ium-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(cc4)N(C)C)cc3)cc2)cc1
#
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
 NBR  NBR  1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-~{N},~{N}-dimethyl-pyridin-1-ium-4-amine  ligand  72  36  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NBR
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
 NBR  CAQ   C  CH3   0  -0.553  -10.3202   2.9803   1.0776
 NBR  NAP   N  NT    0  -0.478  -10.0552   1.6006   1.4453
 NBR  CAT   C  CH3   0  -0.553  -10.6187   1.0688   2.6736
 NBR  CAM   C  CR6   0   0.535   -9.2974   0.8329   0.6682
 NBR  CAN   C  CR16  0  -0.428   -8.6944   1.3267  -0.5196
 NBR  CAO   C  CR16  0   0.081   -7.9158   0.5138  -1.2817
 NBR  CAL   C  CR16  0  -0.430   -9.0429  -0.5297   0.9727
 NBR  CAK   C  CR16  0   0.071   -8.2569  -1.2804   0.1540
 NBR  NAJ   N  NR6   1  -0.429   -7.6959  -0.7758  -0.9604
 NBR  CAA   C  CH2   0  -0.474   -6.7743  -1.5863  -1.7748
 NBR  CAU   C  CR6   0   0.130   -5.3421  -1.2754  -1.4500
 NBR  CAZ   C  CR16  0  -0.274   -4.7481  -1.7877  -0.2961
 NBR  CAY   C  CR16  0  -0.332   -3.4457  -1.4725   0.0328
 NBR  CAV   C  CR16  0  -0.288   -4.5881  -0.4469  -2.2672
 NBR  CAW   C  CR16  0  -0.370   -3.2742  -0.1186  -1.9528
 NBR  CAX   C  CR6   0   0.389   -2.6972  -0.6290  -0.7937
 NBR  OBA   O  O2    0  -0.467   -1.4400  -0.3710  -0.3932
 NBR  CBB   C  CH2   0  -0.215   -0.6268   0.4686  -1.1906
 NBR  CBC   C  CH2   0  -0.214    0.7034   0.6256  -0.5068
 NBR  OBD   O  O2    0  -0.468    1.3436  -0.6362  -0.4812
 NBR  CBE   C  CR6   0   0.388    2.5577  -0.7376   0.0890
 NBR  CBJ   C  CR16  0  -0.334    3.1316  -2.0088   0.1022
 NBR  CBI   C  CR16  0  -0.282    4.3810  -2.2000   0.6643
 NBR  CBF   C  CR16  0  -0.368    3.2538   0.3331   0.6501
 NBR  CBG   C  CR16  0  -0.264    4.5015   0.1208   1.2170
 NBR  CBH   C  CR6   0   0.081    5.0831  -1.1409   1.2320
 NBR  CAB   C  CH2   0  -0.419    6.4326  -1.3637   1.8513
 NBR  NAC   N  NR6   1  -0.444    7.4779  -0.5686   1.1889
 NBR  CAD   C  CR16  0   0.069    8.1479   0.3910   1.8530
 NBR  CAE   C  CR16  0  -0.434    9.1082   1.1490   1.2568
 NBR  CAF   C  CR6   0   0.535    9.4377   0.9435  -0.1076
 NBR  NAI   N  NT    0  -0.479   10.3701   1.6627  -0.7249
 NBR  CAS   C  CH3   0  -0.552   11.0876   2.7011  -0.0063
 NBR  CAR   C  CH3   0  -0.553   10.6704   1.4271  -2.1265
 NBR  CAG   C  CR16  0  -0.434    8.7089  -0.0777  -0.7749
 NBR  CAH   C  CR16  0   0.092    7.7612  -0.7900  -0.1104
 NBR  HAQ1  H  HCH3  0   0.261   -9.4051   3.5744   1.0647
 NBR  HAQ2  H  HCH3  0   0.261  -10.7931   3.0453   0.0968
 NBR  HAQ3  H  HCH3  0   0.276  -10.9966   3.4181   1.8036
 NBR  HAT1  H  HCH3  0   0.261  -11.3297   0.2655   2.4740
 NBR  HAT2  H  HCH3  0   0.261   -9.8392   0.6888   3.3349
 NBR  HAT3  H  HCH3  0   0.276  -11.1430   1.8609   3.1970
 NBR  HAN   H  HCR6  0   0.317   -8.8282   2.3457  -0.8477
 NBR  HAL   H  HCR6  0   0.317   -9.4621  -1.0108   1.8426
 NBR  HAO   H  HCR6  0   0.332   -7.4411   0.8733  -2.1830
 NBR  HAK   H  HCR6  0   0.334   -8.0587  -2.3205   0.3676
 NBR  HAA1  H  HCH2  0   0.309   -7.0124  -2.6317  -1.5846
 NBR  HAA2  H  HCH2  0   0.314   -6.9968  -1.3887  -2.8223
 NBR  HAZ   H  HCR6  0   0.258   -5.3072  -2.4483   0.3566
 NBR  HAV   H  HCR6  0   0.265   -5.0190  -0.0442  -3.1761
 NBR  HAY   H  HCR6  0   0.269   -2.9936  -1.8782   0.9289
 NBR  HAW   H  HCR6  0   0.286   -2.7272   0.5311  -2.6222
 NBR  HBB1  H  HCH2  0   0.243   -0.4945   0.0494  -2.1941
 NBR  HBB2  H  HCH2  0   0.245   -1.0725   1.4630  -1.2985
 NBR  HBC1  H  HCH2  0   0.245    1.2930   1.3565  -1.0701
 NBR  HBC2  H  HCH2  0   0.242    0.5649   1.0161   0.5073
 NBR  HBJ   H  HCR6  0   0.268    2.5953  -2.8424  -0.3333
 NBR  HBF   H  HCR6  0   0.286    2.8446   1.3339   0.6570
 NBR  HBI   H  HCR6  0   0.264    4.8118  -3.1942   0.6643
 NBR  HBG   H  HCR6  0   0.261    5.0199   0.9669   1.6531
 NBR  HAB1  H  HCH2  0   0.303    6.4417  -1.0834   2.9036
 NBR  HAB2  H  HCH2  0   0.309    6.7174  -2.4142   1.7949
 NBR  HAD   H  HCR6  0   0.339    7.8857   0.5331   2.8911
 NBR  HAH   H  HCR6  0   0.336    7.1939  -1.5665  -0.6034
 NBR  HAE   H  HCR6  0   0.316    9.5965   1.8994   1.8585
 NBR  HAG   H  HCR6  0   0.317    8.8800  -0.3175  -1.8128
 NBR  HAS1  H  HCH3  0   0.261   11.6384   2.2901   0.8411
 NBR  HAS2  H  HCH3  0   0.276   11.8012   3.1679  -0.6762
 NBR  HAS3  H  HCH3  0   0.261   10.4105   3.4749   0.3588
 NBR  HAR1  H  HCH3  0   0.261    9.8046   1.6277  -2.7594
 NBR  HAR2  H  HCH3  0   0.276   11.4720   2.0896  -2.4349
 NBR  HAR3  H  HCH3  0   0.261   10.9988   0.4012  -2.2964

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
 NBR  CAQ  NAP   single    1.452  0.020  1.452
 NBR  NAP  CAT   single    1.452  0.020  1.452
 NBR  NAP  CAM   single    1.329  0.020  1.329
 NBR  CAM  CAN   aromatic  1.421  0.020  1.421
 NBR  CAM  CAL   aromatic  1.419  0.020  1.419
 NBR  CAN  CAO   aromatic  1.359  0.020  1.359
 NBR  CAO  NAJ   aromatic  1.347  0.020  1.347
 NBR  CAL  CAK   aromatic  1.361  0.020  1.361
 NBR  CAK  NAJ   aromatic  1.346  0.020  1.346
 NBR  NAJ  CAA   single    1.473  0.020  1.473
 NBR  CAA  CAU   single    1.501  0.020  1.501
 NBR  CAU  CAZ   aromatic  1.395  0.020  1.395
 NBR  CAU  CAV   aromatic  1.387  0.020  1.387
 NBR  CAZ  CAY   aromatic  1.380  0.020  1.380
 NBR  CAY  CAX   aromatic  1.398  0.020  1.398
 NBR  CAV  CAW   aromatic  1.390  0.020  1.390
 NBR  CAW  CAX   aromatic  1.392  0.020  1.392
 NBR  CAX  OBA   single    1.344  0.020  1.344
 NBR  OBA  CBB   single    1.415  0.020  1.415
 NBR  CBB  CBC   single    1.504  0.020  1.504
 NBR  CBC  OBD   single    1.415  0.020  1.415
 NBR  OBD  CBE   single    1.345  0.020  1.345
 NBR  CBE  CBJ   aromatic  1.395  0.020  1.395
 NBR  CBE  CBF   aromatic  1.395  0.020  1.395
 NBR  CBJ  CBI   aromatic  1.383  0.020  1.383
 NBR  CBI  CBH   aromatic  1.392  0.020  1.392
 NBR  CBF  CBG   aromatic  1.387  0.020  1.387
 NBR  CBG  CBH   aromatic  1.389  0.020  1.389
 NBR  CBH  CAB   single    1.501  0.020  1.501
 NBR  CAB  NAC   single    1.471  0.020  1.471
 NBR  NAC  CAD   aromatic  1.346  0.020  1.346
 NBR  NAC  CAH   aromatic  1.348  0.020  1.348
 NBR  CAD  CAE   aromatic  1.361  0.020  1.361
 NBR  CAE  CAF   aromatic  1.418  0.020  1.418
 NBR  CAF  NAI   single    1.330  0.020  1.330
 NBR  CAF  CAG   aromatic  1.421  0.020  1.421
 NBR  NAI  CAS   single    1.452  0.020  1.452
 NBR  NAI  CAR   single    1.453  0.020  1.453
 NBR  CAG  CAH   aromatic  1.359  0.020  1.359
 NBR  CAQ  HAQ1  single    0.970  0.020  1.090
 NBR  CAQ  HAQ2  single    0.970  0.020  1.090
 NBR  CAQ  HAQ3  single    0.970  0.020  1.090
 NBR  CAT  HAT1  single    0.970  0.020  1.090
 NBR  CAT  HAT2  single    0.970  0.020  1.090
 NBR  CAT  HAT3  single    0.970  0.020  1.090
 NBR  CAN  HAN   single    0.930  0.020  1.080
 NBR  CAL  HAL   single    0.930  0.020  1.080
 NBR  CAO  HAO   single    0.930  0.020  1.080
 NBR  CAK  HAK   single    0.930  0.020  1.080
 NBR  CAA  HAA1  single    0.970  0.020  1.090
 NBR  CAA  HAA2  single    0.970  0.020  1.090
 NBR  CAZ  HAZ   single    0.930  0.020  1.080
 NBR  CAV  HAV   single    0.930  0.020  1.080
 NBR  CAY  HAY   single    0.930  0.020  1.080
 NBR  CAW  HAW   single    0.930  0.020  1.080
 NBR  CBB  HBB1  single    0.970  0.020  1.090
 NBR  CBB  HBB2  single    0.970  0.020  1.090
 NBR  CBC  HBC1  single    0.970  0.020  1.090
 NBR  CBC  HBC2  single    0.970  0.020  1.090
 NBR  CBJ  HBJ   single    0.930  0.020  1.080
 NBR  CBF  HBF   single    0.930  0.020  1.080
 NBR  CBI  HBI   single    0.930  0.020  1.080
 NBR  CBG  HBG   single    0.930  0.020  1.080
 NBR  CAB  HAB1  single    0.970  0.020  1.090
 NBR  CAB  HAB2  single    0.970  0.020  1.090
 NBR  CAD  HAD   single    0.930  0.020  1.080
 NBR  CAH  HAH   single    0.930  0.020  1.080
 NBR  CAE  HAE   single    0.930  0.020  1.080
 NBR  CAG  HAG   single    0.930  0.020  1.080
 NBR  CAS  HAS1  single    0.970  0.020  1.090
 NBR  CAS  HAS2  single    0.970  0.020  1.090
 NBR  CAS  HAS3  single    0.970  0.020  1.090
 NBR  CAR  HAR1  single    0.970  0.020  1.090
 NBR  CAR  HAR2  single    0.970  0.020  1.090
 NBR  CAR  HAR3  single    0.970  0.020  1.090

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
 NBR  HAQ3  CAQ  HAQ2  107.91  3.000
 NBR  HAQ3  CAQ  HAQ1  108.13  3.000
 NBR  HAQ2  CAQ  HAQ1  108.69  3.000
 NBR  HAQ3  CAQ  NAP   109.14  3.000
 NBR  HAQ2  CAQ  NAP   111.31  3.000
 NBR  HAQ1  CAQ  NAP   111.54  3.000
 NBR  CAM   NAP  CAT   120.27  3.000
 NBR  CAM   NAP  CAQ   120.31  3.000
 NBR  CAT   NAP  CAQ   119.42  3.000
 NBR  HAT3  CAT  HAT2  107.90  3.000
 NBR  HAT3  CAT  HAT1  108.12  3.000
 NBR  HAT2  CAT  HAT1  108.67  3.000
 NBR  HAT3  CAT  NAP   109.17  3.000
 NBR  HAT2  CAT  NAP   111.29  3.000
 NBR  HAT1  CAT  NAP   111.58  3.000
 NBR  CAL   CAM  CAN   115.91  3.000
 NBR  CAL   CAM  NAP   122.09  3.000
 NBR  CAN   CAM  NAP   122.00  3.000
 NBR  HAN   CAN  CAO   117.74  3.000
 NBR  HAN   CAN  CAM   122.00  3.000
 NBR  CAO   CAN  CAM   120.26  3.000
 NBR  HAO   CAO  NAJ   116.48  3.000
 NBR  HAO   CAO  CAN   121.36  3.000
 NBR  NAJ   CAO  CAN   122.16  3.000
 NBR  HAL   CAL  CAK   117.62  3.000
 NBR  HAL   CAL  CAM   122.10  3.000
 NBR  CAK   CAL  CAM   120.27  3.000
 NBR  HAK   CAK  NAJ   116.63  3.000
 NBR  HAK   CAK  CAL   121.22  3.000
 NBR  NAJ   CAK  CAL   122.15  3.000
 NBR  CAA   NAJ  CAK   120.82  3.000
 NBR  CAA   NAJ  CAO   119.80  3.000
 NBR  CAK   NAJ  CAO   119.23  3.000
 NBR  HAA2  CAA  HAA1  107.31  3.000
 NBR  HAA2  CAA  CAU   111.44  3.000
 NBR  HAA1  CAA  CAU   111.70  3.000
 NBR  HAA2  CAA  NAJ   107.71  3.000
 NBR  HAA1  CAA  NAJ   107.15  3.000
 NBR  CAU   CAA  NAJ   111.31  3.000
 NBR  CAV   CAU  CAZ   118.37  3.000
 NBR  CAV   CAU  CAA   121.00  3.000
 NBR  CAZ   CAU  CAA   120.60  3.000
 NBR  HAZ   CAZ  CAY   118.85  3.000
 NBR  HAZ   CAZ  CAU   120.14  3.000
 NBR  CAY   CAZ  CAU   121.01  3.000
 NBR  HAY   CAY  CAX   119.46  3.000
 NBR  HAY   CAY  CAZ   120.39  3.000
 NBR  CAX   CAY  CAZ   120.15  3.000
 NBR  HAV   CAV  CAW   118.54  3.000
 NBR  HAV   CAV  CAU   120.01  3.000
 NBR  CAW   CAV  CAU   121.45  3.000
 NBR  HAW   CAW  CAX   121.75  3.000
 NBR  HAW   CAW  CAV   118.68  3.000
 NBR  CAX   CAW  CAV   119.57  3.000
 NBR  OBA   CAX  CAW   124.43  3.000
 NBR  OBA   CAX  CAY   116.12  3.000
 NBR  CAW   CAX  CAY   119.45  3.000
 NBR  CBB   OBA  CAX   118.91  3.000
 NBR  HBB2  CBB  HBB1  107.84  3.000
 NBR  HBB2  CBB  CBC   108.06  3.000
 NBR  HBB1  CBB  CBC   110.46  3.000
 NBR  HBB2  CBB  OBA   111.12  3.000
 NBR  HBB1  CBB  OBA   111.01  3.000
 NBR  CBC   CBB  OBA   108.31  3.000
 NBR  HBC2  CBC  HBC1  107.84  3.000
 NBR  HBC2  CBC  OBD   110.99  3.000
 NBR  HBC1  CBC  OBD   111.16  3.000
 NBR  HBC2  CBC  CBB   110.26  3.000
 NBR  HBC1  CBC  CBB   108.18  3.000
 NBR  OBD   CBC  CBB   108.38  3.000
 NBR  CBE   OBD  CBC   118.90  3.000
 NBR  CBF   CBE  CBJ   119.37  3.000
 NBR  CBF   CBE  OBD   124.26  3.000
 NBR  CBJ   CBE  OBD   116.37  3.000
 NBR  HBJ   CBJ  CBI   120.30  3.000
 NBR  HBJ   CBJ  CBE   119.61  3.000
 NBR  CBI   CBJ  CBE   120.09  3.000
 NBR  HBI   CBI  CBH   119.84  3.000
 NBR  HBI   CBI  CBJ   119.08  3.000
 NBR  CBH   CBI  CBJ   121.08  3.000
 NBR  HBF   CBF  CBG   118.66  3.000
 NBR  HBF   CBF  CBE   121.61  3.000
 NBR  CBG   CBF  CBE   119.73  3.000
 NBR  HBG   CBG  CBH   120.28  3.000
 NBR  HBG   CBG  CBF   118.38  3.000
 NBR  CBH   CBG  CBF   121.34  3.000
 NBR  CAB   CBH  CBG   121.03  3.000
 NBR  CAB   CBH  CBI   120.58  3.000
 NBR  CBG   CBH  CBI   118.39  3.000
 NBR  HAB2  CAB  HAB1  107.21  3.000
 NBR  HAB2  CAB  NAC   108.18  3.000
 NBR  HAB1  CAB  NAC   106.86  3.000
 NBR  HAB2  CAB  CBH   110.89  3.000
 NBR  HAB1  CAB  CBH   111.58  3.000
 NBR  NAC   CAB  CBH   111.89  3.000
 NBR  CAH   NAC  CAD   119.22  3.000
 NBR  CAH   NAC  CAB   119.64  3.000
 NBR  CAD   NAC  CAB   121.13  3.000
 NBR  HAD   CAD  CAE   121.27  3.000
 NBR  HAD   CAD  NAC   116.57  3.000
 NBR  CAE   CAD  NAC   122.16  3.000
 NBR  HAE   CAE  CAF   122.15  3.000
 NBR  HAE   CAE  CAD   117.55  3.000
 NBR  CAF   CAE  CAD   120.30  3.000
 NBR  CAG   CAF  NAI   122.03  3.000
 NBR  CAG   CAF  CAE   115.89  3.000
 NBR  NAI   CAF  CAE   122.08  3.000
 NBR  CAR   NAI  CAS   119.42  3.000
 NBR  CAR   NAI  CAF   120.35  3.000
 NBR  CAS   NAI  CAF   120.23  3.000
 NBR  HAS3  CAS  HAS2  108.05  3.000
 NBR  HAS3  CAS  HAS1  108.70  3.000
 NBR  HAS2  CAS  HAS1  108.05  3.000
 NBR  HAS3  CAS  NAI   111.47  3.000
 NBR  HAS2  CAS  NAI   109.10  3.000
 NBR  HAS1  CAS  NAI   111.36  3.000
 NBR  HAR3  CAR  HAR2  107.92  3.000
 NBR  HAR3  CAR  HAR1  108.76  3.000
 NBR  HAR2  CAR  HAR1  108.01  3.000
 NBR  HAR3  CAR  NAI   111.42  3.000
 NBR  HAR2  CAR  NAI   109.15  3.000
 NBR  HAR1  CAR  NAI   111.46  3.000
 NBR  HAG   CAG  CAH   117.68  3.000
 NBR  HAG   CAG  CAF   122.02  3.000
 NBR  CAH   CAG  CAF   120.31  3.000
 NBR  HAH   CAH  CAG   121.31  3.000
 NBR  HAH   CAH  NAC   116.58  3.000
 NBR  CAG   CAH  NAC   122.12  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
 NBR  CONST_01  NAJ   CAO  CAN  CAM    0.00   0.0  0
 NBR  CONST_02  NAJ   CAK  CAL  CAM    0.00   0.0  0
 NBR  CONST_03  CAK   CAL  CAM  CAN    0.00   0.0  0
 NBR  CONST_04  CAK   NAJ  CAO  CAN    0.00   0.0  0
 NBR  CONST_05  CAL   CAM  CAN  CAO    0.00   0.0  0
 NBR  CONST_06  CAL   CAK  NAJ  CAO    0.00   0.0  0
 NBR  CONST_07  CAX   CAY  CAZ  CAU    0.00   0.0  0
 NBR  CONST_08  CAX   CAW  CAV  CAU    0.00   0.0  0
 NBR  CONST_09  CAW   CAV  CAU  CAZ    0.00   0.0  0
 NBR  CONST_10  CAW   CAX  CAY  CAZ    0.00   0.0  0
 NBR  CONST_11  CAV   CAU  CAZ  CAY    0.00   0.0  0
 NBR  CONST_12  CAV   CAW  CAX  CAY    0.00   0.0  0
 NBR  CONST_13  CBH   CBI  CBJ  CBE    0.00   0.0  0
 NBR  CONST_14  CBH   CBG  CBF  CBE    0.00   0.0  0
 NBR  CONST_15  CBG   CBF  CBE  CBJ    0.00   0.0  0
 NBR  CONST_16  CBG   CBH  CBI  CBJ    0.00   0.0  0
 NBR  CONST_17  CBF   CBE  CBJ  CBI    0.00   0.0  0
 NBR  CONST_18  CBF   CBG  CBH  CBI    0.00   0.0  0
 NBR  CONST_19  CAF   CAE  CAD  NAC    0.00   0.0  0
 NBR  CONST_20  CAF   CAG  CAH  NAC    0.00   0.0  0
 NBR  CONST_21  CAG   CAH  NAC  CAD    0.00   0.0  0
 NBR  CONST_22  CAG   CAF  CAE  CAD    0.00   0.0  0
 NBR  CONST_23  CAH   NAC  CAD  CAE    0.00   0.0  0
 NBR  CONST_24  CAH   CAG  CAF  CAE    0.00   0.0  0
 NBR  CONST_25  CAO   CAN  CAM  NAP  180.00   0.0  0
 NBR  CONST_26  CAK   CAL  CAM  NAP  180.00   0.0  0
 NBR  CONST_27  CAA   NAJ  CAO  CAN  180.00   0.0  0
 NBR  CONST_28  CAA   NAJ  CAK  CAL  180.00   0.0  0
 NBR  CONST_29  CAY   CAZ  CAU  CAA  180.00   0.0  0
 NBR  CONST_30  CAW   CAV  CAU  CAA  180.00   0.0  0
 NBR  CONST_31  OBA   CAX  CAY  CAZ  180.00   0.0  0
 NBR  CONST_32  OBA   CAX  CAW  CAV  180.00   0.0  0
 NBR  CONST_33  CBI   CBJ  CBE  OBD  180.00   0.0  0
 NBR  CONST_34  CBG   CBF  CBE  OBD  180.00   0.0  0
 NBR  CONST_35  CAB   CBH  CBI  CBJ  180.00   0.0  0
 NBR  CONST_36  CAB   CBH  CBG  CBF  180.00   0.0  0
 NBR  CONST_37  CAE   CAD  NAC  CAB  180.00   0.0  0
 NBR  CONST_38  CAG   CAH  NAC  CAB  180.00   0.0  0
 NBR  CONST_39  NAI   CAF  CAE  CAD  180.00   0.0  0
 NBR  CONST_40  CAH   CAG  CAF  NAI  180.00   0.0  0
 NBR  CONST_41  HAO   CAO  CAN  CAM  180.00   0.0  0
 NBR  CONST_42  HAK   CAK  CAL  CAM  180.00   0.0  0
 NBR  CONST_43  HAL   CAL  CAM  CAN  180.00   0.0  0
 NBR  CONST_44  HAN   CAN  CAM  CAL  180.00   0.0  0
 NBR  CONST_45  HAY   CAY  CAZ  CAU  180.00   0.0  0
 NBR  CONST_46  HAW   CAW  CAV  CAU  180.00   0.0  0
 NBR  CONST_47  HAV   CAV  CAU  CAZ  180.00   0.0  0
 NBR  CONST_48  HAZ   CAZ  CAU  CAV  180.00   0.0  0
 NBR  CONST_49  HBI   CBI  CBJ  CBE  180.00   0.0  0
 NBR  CONST_50  HBG   CBG  CBF  CBE  180.00   0.0  0
 NBR  CONST_51  HBF   CBF  CBE  CBJ  180.00   0.0  0
 NBR  CONST_52  HBJ   CBJ  CBE  CBF  180.00   0.0  0
 NBR  CONST_53  HAE   CAE  CAD  NAC  180.00   0.0  0
 NBR  CONST_54  HAG   CAG  CAH  NAC  180.00   0.0  0
 NBR  CONST_55  HAH   CAH  NAC  CAD  180.00   0.0  0
 NBR  CONST_56  HAD   CAD  CAE  CAF  180.00   0.0  0
 NBR  CONST_57  CAN   CAM  NAP  CAQ    0.00   0.0  0
 NBR  CONST_58  CAL   CAM  NAP  CAQ  180.00   0.0  0
 NBR  CONST_59  CAN   CAM  NAP  CAT  180.00   0.0  0
 NBR  CONST_60  CAL   CAM  NAP  CAT    0.00   0.0  0
 NBR  CONST_61  CAS   NAI  CAF  CAE    0.00   0.0  0
 NBR  CONST_62  CAR   NAI  CAF  CAE  180.00   0.0  0
 NBR  CONST_63  CAG   CAF  NAI  CAS  180.00   0.0  0
 NBR  CONST_64  CAG   CAF  NAI  CAR    0.00   0.0  0
 NBR  Var_01    CAU   CAA  NAJ  CAO   77.75  30.0  2
 NBR  Var_02    CAZ   CAU  CAA  NAJ   77.48  30.0  2
 NBR  Var_03    NAC   CAB  CBH  CBI  119.76  30.0  2
 NBR  Var_04    CAD   NAC  CAB  CBH  116.34  30.0  2
 NBR  Var_05    CBJ   CBE  OBD  CBC  179.11  30.0  2
 NBR  Var_06    CBC   CBB  OBA  CAX  178.42  30.0  3
 NBR  Var_07    HAQ1  CAQ  NAP  CAM  -63.70  30.0  3
 NBR  Var_08    HAT1  CAT  NAP  CAM  -64.48  30.0  3
 NBR  Var_09    HBC1  CBC  OBD  CBE   61.31  30.0  1
 NBR  Var_10    HAS1  CAS  NAI  CAF   60.70  30.0  3
 NBR  Var_11    HAR1  CAR  NAI  CAF   62.36  30.0  3
 NBR  Var_12    OBD   CBC  CBB  OBA   65.17  30.0  3

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
 NBR  plan-1  NAP  0.020
 NBR  plan-1  CAM  0.020
 NBR  plan-1  CAN  0.020
 NBR  plan-1  CAO  0.020
 NBR  plan-1  CAL  0.020
 NBR  plan-1  CAK  0.020
 NBR  plan-1  NAJ  0.020
 NBR  plan-1  CAA  0.020
 NBR  plan-1  HAN  0.020
 NBR  plan-1  HAL  0.020
 NBR  plan-1  HAO  0.020
 NBR  plan-1  HAK  0.020
 NBR  plan-2  CAA  0.020
 NBR  plan-2  CAU  0.020
 NBR  plan-2  CAZ  0.020
 NBR  plan-2  CAY  0.020
 NBR  plan-2  CAV  0.020
 NBR  plan-2  CAW  0.020
 NBR  plan-2  CAX  0.020
 NBR  plan-2  OBA  0.020
 NBR  plan-2  HAZ  0.020
 NBR  plan-2  HAV  0.020
 NBR  plan-2  HAY  0.020
 NBR  plan-2  HAW  0.020
 NBR  plan-3  OBD  0.020
 NBR  plan-3  CBE  0.020
 NBR  plan-3  CBJ  0.020
 NBR  plan-3  CBI  0.020
 NBR  plan-3  CBF  0.020
 NBR  plan-3  CBG  0.020
 NBR  plan-3  CBH  0.020
 NBR  plan-3  CAB  0.020
 NBR  plan-3  HBJ  0.020
 NBR  plan-3  HBF  0.020
 NBR  plan-3  HBI  0.020
 NBR  plan-3  HBG  0.020
 NBR  plan-4  CAB  0.020
 NBR  plan-4  NAC  0.020
 NBR  plan-4  CAD  0.020
 NBR  plan-4  CAE  0.020
 NBR  plan-4  CAF  0.020
 NBR  plan-4  NAI  0.020
 NBR  plan-4  CAG  0.020
 NBR  plan-4  CAH  0.020
 NBR  plan-4  HAD  0.020
 NBR  plan-4  HAH  0.020
 NBR  plan-4  HAE  0.020
 NBR  plan-4  HAG  0.020
 NBR  plan-5  CAQ  0.020
 NBR  plan-5  NAP  0.020
 NBR  plan-5  CAT  0.020
 NBR  plan-5  CAM  0.020
 NBR  plan-6  CAF  0.020
 NBR  plan-6  NAI  0.020
 NBR  plan-6  CAS  0.020
 NBR  plan-6  CAR  0.020

