# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 18:47:56 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(cc4)N5CCCC5)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
 PQ7  PQ7  4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium  ligand  80  38  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PQ7
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
 PQ7  CAA   C  CH2   0  -0.489   -7.3909  -2.3919   0.0606
 PQ7  NAB   N  NR6   1  -0.427   -8.5862  -1.5329   0.0426
 PQ7  CAC   C  CR16  0   0.075   -9.1269  -1.1426  -1.1271
 PQ7  CAD   C  CR16  0  -0.428  -10.1920  -0.2990  -1.1869
 PQ7  CAE   C  CR6   0   0.535  -10.7719   0.2077   0.0058
 PQ7  CAF   C  CR16  0  -0.428  -10.1693  -0.2199   1.2182
 PQ7  CAG   C  CR16  0   0.076   -9.1043  -1.0653   1.1941
 PQ7  NAH   N  NT    0  -0.478  -11.8177   1.0283  -0.0113
 PQ7  NAI   N  NR6   1  -0.430    7.3346   1.9162  -0.1223
 PQ7  CAJ   C  CR16  0   0.078    7.8250   1.3672  -1.2512
 PQ7  CAK   C  CR16  0  -0.436    8.8614   0.4879  -1.2364
 PQ7  CAL   C  CR6   0   0.544    9.4604   0.1102  -0.0052
 PQ7  CAM   C  CR16  0  -0.436    8.9173   0.7087   1.1625
 PQ7  CAN   C  CR16  0   0.076    7.8791   1.5805   1.0635
 PQ7  NAO   N  NR5   0  -0.503   10.4666  -0.7465   0.0507
 PQ7  CAP   C  CH2   0  -0.290   11.1539  -1.1162   1.2873
 PQ7  CAQ   C  CH2   0  -0.481   12.3732  -1.8862   0.7982
 PQ7  CAR   C  CH3   0  -0.553  -12.4067   1.4373  -1.2745
 PQ7  CAS   C  CH3   0  -0.553  -12.3906   1.5109   1.2332
 PQ7  CAT   C  CH2   0  -0.290   11.0120  -1.4427  -1.1137
 PQ7  CAU   C  CH2   0  -0.479   11.8869  -2.5256  -0.4977
 PQ7  CAW   C  CR6   0   0.147    4.8794   2.0045  -0.1398
 PQ7  CAX   C  CR16  0  -0.283    4.3106   1.6339   1.0745
 PQ7  CAY   C  CR16  0  -0.297    3.1516   0.8736   1.1057
 PQ7  CAZ   C  CR6   0   0.133    2.5295   0.4641  -0.0719
 PQ7  CBA   C  CR16  0  -0.297    3.1030   0.8412  -1.2839
 PQ7  CBB   C  CR16  0  -0.286    4.2625   1.6015  -1.3192
 PQ7  CBC   C  CH2   0  -0.509    1.2421  -0.3081  -0.0348
 PQ7  CBD   C  CH2   0  -0.417    0.0227   0.6166  -0.0326
 PQ7  CBE   C  CH2   0  -0.417   -1.2893  -0.1549  -0.0018
 PQ7  CBG   C  CR6   0   0.132   -3.7945  -0.0127   0.0164
 PQ7  CBH   C  CR16  0  -0.297   -4.3746  -0.4101   1.2189
 PQ7  CBI   C  CR16  0  -0.285   -5.5259  -1.1832   1.2352
 PQ7  CBJ   C  CR6   0   0.149   -6.1279  -1.5790   0.0455
 PQ7  CBK   C  CR16  0  -0.284   -5.5541  -1.1856  -1.1591
 PQ7  CBL   C  CR16  0  -0.297   -4.4033  -0.4123  -1.1713
 PQ7  HAA   H  HCH2  0   0.314   -7.4518  -3.0181   0.9494
 PQ7  HAAA  H  HCH2  0   0.314   -7.4508  -3.0512  -0.8038
 PQ7  HAC   H  HCR6  0   0.333   -8.6771  -1.5403  -2.0251
 PQ7  HAD   H  HCR6  0   0.317  -10.5728  -0.0425  -2.1629
 PQ7  HAF   H  HCR6  0   0.317  -10.5321   0.1007   2.1821
 PQ7  HAG   H  HCR6  0   0.333   -8.6359  -1.4010   2.1079
 PQ7  HAJ   H  HCR6  0   0.332    7.3578   1.6678  -2.1778
 PQ7  HAK   H  HCR6  0   0.314    9.2143   0.1033  -2.1811
 PQ7  HAM   H  HCR6  0   0.314    9.3005   0.4876   2.1467
 PQ7  HAN   H  HCR6  0   0.332    7.4495   2.0423   1.9405
 PQ7  HAP   H  HCH2  0   0.267   11.4228  -0.2298   1.8635
 PQ7  HAPA  H  HCH2  0   0.260   10.5037  -1.7408   1.9062
 PQ7  HAQ   H  HCH2  0   0.249   13.1947  -1.1961   0.5970
 PQ7  HAQA  H  HCH2  0   0.263   12.7168  -2.6121   1.5331
 PQ7  HAR   H  HCH3  0   0.261  -12.7900   0.5811  -1.8314
 PQ7  HARA  H  HCH3  0   0.276  -13.2347   2.1095  -1.0788
 PQ7  HARB  H  HCH3  0   0.261  -11.6840   1.9652  -1.8980
 PQ7  HAS   H  HCH3  0   0.261  -11.6622   2.0786   1.8135
 PQ7  HASA  H  HCH3  0   0.276  -13.2256   2.1660   1.0098
 PQ7  HASB  H  HCH3  0   0.261  -12.7611   0.6876   1.8456
 PQ7  HAT   H  HCH2  0   0.266   10.2127  -1.8518  -1.7324
 PQ7  HATA  H  HCH2  0   0.259   11.5981  -0.7512  -1.7256
 PQ7  HAU   H  HCH2  0   0.262   12.6972  -2.8213  -1.1621
 PQ7  HAUA  H  HCH2  0   0.249   11.2880  -3.4124  -0.2817
 PQ7  HAV   H  HCH2  0   0.312    6.2245   3.4849   0.6623
 PQ7  HAVA  H  HCH2  0   0.314    6.2295   3.3881  -1.0884
 PQ7  HAX   H  HCR6  0   0.255    4.7698   1.9422   2.0068
 PQ7  HAY   H  HCR6  0   0.251    2.7228   0.5977   2.0618
 PQ7  HBA   H  HCR6  0   0.251    2.6371   0.5401  -2.2147
 PQ7  HBB   H  HCR6  0   0.258    4.6848   1.8848  -2.2763
 PQ7  HBC   H  HCH2  0   0.242    1.1845  -0.9767  -0.8979
 PQ7  HBCA  H  HCH2  0   0.242    1.2150  -0.9419   0.8557
 PQ7  HBD   H  HCH2  0   0.226    0.0782   1.2865   0.8317
 PQ7  HBDA  H  HCH2  0   0.226    0.0530   1.2567  -0.9205
 PQ7  HBE   H  HCH2  0   0.226   -1.3430  -0.8242  -0.8667
 PQ7  HBEA  H  HCH2  0   0.226   -1.3196  -0.7960   0.8853
 PQ7  HBF   H  HCH2  0   0.242   -2.4638   1.4274   0.8688
 PQ7  HBFA  H  HCH2  0   0.242   -2.4786   1.4086  -0.8856
 PQ7  HBH   H  HCR6  0   0.251   -3.9192  -0.1160   2.1572
 PQ7  HBI   H  HCR6  0   0.257   -5.9523  -1.4833   2.1854
 PQ7  HBK   H  HCR6  0   0.256   -6.0021  -1.4877  -2.0988
 PQ7  HBL   H  HCR6  0   0.251   -3.9695  -0.1203  -2.1204
 PQ7  CBF   C  CH2   0  -0.509   -2.5111   0.7668  -0.0010
 PQ7  CAV   C  CH2   0  -0.486    6.1560   2.7956  -0.1776

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
 PQ7  CAA  NAB   single    1.472  0.020  1.472
 PQ7  CAA  CBJ   single    1.502  0.020  1.502
 PQ7  NAB  CAC   aromatic  1.346  0.020  1.346
 PQ7  NAB  CAG   aromatic  1.347  0.020  1.347
 PQ7  CAC  CAD   aromatic  1.360  0.020  1.360
 PQ7  CAD  CAE   aromatic  1.420  0.020  1.420
 PQ7  CAE  CAF   aromatic  1.420  0.020  1.420
 PQ7  CAE  NAH   single    1.329  0.020  1.329
 PQ7  CAF  CAG   aromatic  1.360  0.020  1.360
 PQ7  NAH  CAR   single    1.452  0.020  1.452
 PQ7  NAH  CAS   single    1.453  0.020  1.453
 PQ7  NAI  CAJ   aromatic  1.348  0.020  1.348
 PQ7  NAI  CAN   aromatic  1.347  0.020  1.347
 PQ7  NAI  CAV   single    1.472  0.020  1.472
 PQ7  CAJ  CAK   aromatic  1.359  0.020  1.359
 PQ7  CAK  CAL   aromatic  1.420  0.020  1.420
 PQ7  CAL  CAM   aromatic  1.420  0.020  1.420
 PQ7  CAL  NAO   single    1.323  0.020  1.323
 PQ7  CAM  CAN   aromatic  1.359  0.020  1.359
 PQ7  NAO  CAP   single    1.462  0.020  1.462
 PQ7  NAO  CAT   single    1.462  0.020  1.462
 PQ7  CAP  CAQ   single    1.523  0.020  1.523
 PQ7  CAQ  CAU   single    1.525  0.020  1.525
 PQ7  CAT  CAU   single    1.522  0.020  1.522
 PQ7  CAV  CAW   single    1.502  0.020  1.502
 PQ7  CAW  CAX   aromatic  1.391  0.020  1.391
 PQ7  CAW  CBB   aromatic  1.391  0.020  1.391
 PQ7  CAX  CAY   aromatic  1.386  0.020  1.386
 PQ7  CAY  CAZ   aromatic  1.393  0.020  1.393
 PQ7  CAZ  CBA   aromatic  1.393  0.020  1.393
 PQ7  CAZ  CBC   single    1.502  0.020  1.502
 PQ7  CBA  CBB   aromatic  1.387  0.020  1.387
 PQ7  CBC  CBD   single    1.530  0.020  1.530
 PQ7  CBD  CBE   single    1.522  0.020  1.522
 PQ7  CBE  CBF   single    1.530  0.020  1.530
 PQ7  CBF  CBG   single    1.502  0.020  1.502
 PQ7  CBG  CBH   aromatic  1.393  0.020  1.393
 PQ7  CBG  CBL   aromatic  1.393  0.020  1.393
 PQ7  CBH  CBI   aromatic  1.387  0.020  1.387
 PQ7  CBI  CBJ   aromatic  1.391  0.020  1.391
 PQ7  CBJ  CBK   aromatic  1.391  0.020  1.391
 PQ7  CBK  CBL   aromatic  1.387  0.020  1.387
 PQ7  CAA  HAA   single    0.970  0.020  1.090
 PQ7  CAA  HAAA  single    0.970  0.020  1.090
 PQ7  CAC  HAC   single    0.930  0.020  1.080
 PQ7  CAD  HAD   single    0.930  0.020  1.080
 PQ7  CAF  HAF   single    0.930  0.020  1.080
 PQ7  CAG  HAG   single    0.930  0.020  1.080
 PQ7  CAJ  HAJ   single    0.930  0.020  1.080
 PQ7  CAK  HAK   single    0.930  0.020  1.080
 PQ7  CAM  HAM   single    0.930  0.020  1.080
 PQ7  CAN  HAN   single    0.930  0.020  1.080
 PQ7  CAP  HAP   single    0.970  0.020  1.090
 PQ7  CAP  HAPA  single    0.970  0.020  1.090
 PQ7  CAQ  HAQ   single    0.970  0.020  1.090
 PQ7  CAQ  HAQA  single    0.970  0.020  1.090
 PQ7  CAR  HAR   single    0.970  0.020  1.090
 PQ7  CAR  HARA  single    0.970  0.020  1.090
 PQ7  CAR  HARB  single    0.970  0.020  1.090
 PQ7  CAS  HAS   single    0.970  0.020  1.090
 PQ7  CAS  HASA  single    0.970  0.020  1.090
 PQ7  CAS  HASB  single    0.970  0.020  1.090
 PQ7  CAT  HAT   single    0.970  0.020  1.090
 PQ7  CAT  HATA  single    0.970  0.020  1.090
 PQ7  CAU  HAU   single    0.970  0.020  1.090
 PQ7  CAU  HAUA  single    0.970  0.020  1.090
 PQ7  CAV  HAV   single    0.970  0.020  1.090
 PQ7  CAV  HAVA  single    0.970  0.020  1.090
 PQ7  CAX  HAX   single    0.930  0.020  1.080
 PQ7  CAY  HAY   single    0.930  0.020  1.080
 PQ7  CBA  HBA   single    0.930  0.020  1.080
 PQ7  CBB  HBB   single    0.930  0.020  1.080
 PQ7  CBC  HBC   single    0.970  0.020  1.090
 PQ7  CBC  HBCA  single    0.970  0.020  1.090
 PQ7  CBD  HBD   single    0.970  0.020  1.090
 PQ7  CBD  HBDA  single    0.970  0.020  1.090
 PQ7  CBE  HBE   single    0.970  0.020  1.090
 PQ7  CBE  HBEA  single    0.970  0.020  1.090
 PQ7  CBF  HBF   single    0.970  0.020  1.090
 PQ7  CBF  HBFA  single    0.970  0.020  1.090
 PQ7  CBH  HBH   single    0.930  0.020  1.080
 PQ7  CBI  HBI   single    0.930  0.020  1.080
 PQ7  CBK  HBK   single    0.930  0.020  1.080
 PQ7  CBL  HBL   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
 PQ7  HAAA  CAA  HAA   107.26  3.000
 PQ7  HAAA  CAA  CBJ   111.47  3.000
 PQ7  HAA   CAA  CBJ   111.50  3.000
 PQ7  HAAA  CAA  NAB   107.39  3.000
 PQ7  HAA   CAA  NAB   107.46  3.000
 PQ7  CBJ   CAA  NAB   111.52  3.000
 PQ7  CAG   NAB  CAC   119.19  3.000
 PQ7  CAG   NAB  CAA   120.31  3.000
 PQ7  CAC   NAB  CAA   120.39  3.000
 PQ7  HAC   CAC  CAD   121.20  3.000
 PQ7  HAC   CAC  NAB   116.63  3.000
 PQ7  CAD   CAC  NAB   122.18  3.000
 PQ7  HAD   CAD  CAE   122.08  3.000
 PQ7  HAD   CAD  CAC   117.63  3.000
 PQ7  CAE   CAD  CAC   120.29  3.000
 PQ7  NAH   CAE  CAF   122.06  3.000
 PQ7  NAH   CAE  CAD   122.06  3.000
 PQ7  CAF   CAE  CAD   115.88  3.000
 PQ7  HAF   CAF  CAG   117.65  3.000
 PQ7  HAF   CAF  CAE   122.06  3.000
 PQ7  CAG   CAF  CAE   120.30  3.000
 PQ7  HAG   CAG  CAF   121.18  3.000
 PQ7  HAG   CAG  NAB   116.65  3.000
 PQ7  CAF   CAG  NAB   122.16  3.000
 PQ7  CAS   NAH  CAR   119.45  3.000
 PQ7  CAS   NAH  CAE   120.28  3.000
 PQ7  CAR   NAH  CAE   120.27  3.000
 PQ7  CAV   NAI  CAN   120.37  3.000
 PQ7  CAV   NAI  CAJ   120.23  3.000
 PQ7  CAN   NAI  CAJ   119.25  3.000
 PQ7  HAJ   CAJ  CAK   121.27  3.000
 PQ7  HAJ   CAJ  NAI   116.59  3.000
 PQ7  CAK   CAJ  NAI   122.13  3.000
 PQ7  HAK   CAK  CAL   121.74  3.000
 PQ7  HAK   CAK  CAJ   118.05  3.000
 PQ7  CAL   CAK  CAJ   120.20  3.000
 PQ7  NAO   CAL  CAM   121.95  3.000
 PQ7  NAO   CAL  CAK   121.98  3.000
 PQ7  CAM   CAL  CAK   116.07  3.000
 PQ7  HAM   CAM  CAN   117.98  3.000
 PQ7  HAM   CAM  CAL   121.86  3.000
 PQ7  CAN   CAM  CAL   120.17  3.000
 PQ7  HAN   CAN  CAM   121.25  3.000
 PQ7  HAN   CAN  NAI   116.57  3.000
 PQ7  CAM   CAN  NAI   122.18  3.000
 PQ7  CAT   NAO  CAP   112.19  3.000
 PQ7  CAT   NAO  CAL   123.95  3.000
 PQ7  CAP   NAO  CAL   123.85  3.000
 PQ7  HAPA  CAP  HAP   108.16  3.000
 PQ7  HAPA  CAP  CAQ   111.65  3.000
 PQ7  HAP   CAP  CAQ   112.53  3.000
 PQ7  HAPA  CAP  NAO   110.09  3.000
 PQ7  HAP   CAP  NAO   110.92  3.000
 PQ7  CAQ   CAP  NAO   103.45  3.000
 PQ7  HAQA  CAQ  HAQ   107.97  3.000
 PQ7  HAQA  CAQ  CAU   113.26  3.000
 PQ7  HAQ   CAQ  CAU   110.39  3.000
 PQ7  HAQA  CAQ  CAP   111.91  3.000
 PQ7  HAQ   CAQ  CAP   110.00  3.000
 PQ7  CAU   CAQ  CAP   103.28  3.000
 PQ7  HARB  CAR  HARA  108.00  3.000
 PQ7  HARB  CAR  HAR   108.71  3.000
 PQ7  HARA  CAR  HAR   108.08  3.000
 PQ7  HARB  CAR  NAH   111.39  3.000
 PQ7  HARA  CAR  NAH   109.10  3.000
 PQ7  HAR   CAR  NAH   111.44  3.000
 PQ7  HASB  CAS  HASA  108.06  3.000
 PQ7  HASB  CAS  HAS   108.72  3.000
 PQ7  HASA  CAS  HAS   108.01  3.000
 PQ7  HASB  CAS  NAH   111.36  3.000
 PQ7  HASA  CAS  NAH   109.14  3.000
 PQ7  HAS   CAS  NAH   111.44  3.000
 PQ7  HATA  CAT  HAT   108.21  3.000
 PQ7  HATA  CAT  CAU   111.60  3.000
 PQ7  HAT   CAT  CAU   112.58  3.000
 PQ7  HATA  CAT  NAO   110.14  3.000
 PQ7  HAT   CAT  NAO   110.92  3.000
 PQ7  CAU   CAT  NAO   103.35  3.000
 PQ7  HAUA  CAU  HAU   107.97  3.000
 PQ7  HAUA  CAU  CAT   110.04  3.000
 PQ7  HAU   CAU  CAT   111.96  3.000
 PQ7  HAUA  CAU  CAQ   110.33  3.000
 PQ7  HAU   CAU  CAQ   113.28  3.000
 PQ7  CAT   CAU  CAQ   103.23  3.000
 PQ7  CBB   CAW  CAX   118.79  3.000
 PQ7  CBB   CAW  CAV   120.55  3.000
 PQ7  CAX   CAW  CAV   120.64  3.000
 PQ7  HAX   CAX  CAY   119.39  3.000
 PQ7  HAX   CAX  CAW   120.11  3.000
 PQ7  CAY   CAX  CAW   120.50  3.000
 PQ7  HAY   CAY  CAZ   119.62  3.000
 PQ7  HAY   CAY  CAX   119.36  3.000
 PQ7  CAZ   CAY  CAX   121.02  3.000
 PQ7  CBC   CAZ  CBA   120.91  3.000
 PQ7  CBC   CAZ  CAY   120.86  3.000
 PQ7  CBA   CAZ  CAY   118.16  3.000
 PQ7  HBA   CBA  CBB   119.33  3.000
 PQ7  HBA   CBA  CAZ   119.68  3.000
 PQ7  CBB   CBA  CAZ   120.99  3.000
 PQ7  HBB   CBB  CBA   119.44  3.000
 PQ7  HBB   CBB  CAW   120.02  3.000
 PQ7  CBA   CBB  CAW   120.54  3.000
 PQ7  HBCA  CBC  HBC   106.69  3.000
 PQ7  HBCA  CBC  CBD   109.23  3.000
 PQ7  HBC   CBC  CBD   109.19  3.000
 PQ7  HBCA  CBC  CAZ   109.85  3.000
 PQ7  HBC   CBC  CAZ   109.89  3.000
 PQ7  CBD   CBC  CAZ   111.86  3.000
 PQ7  HBDA  CBD  HBD   106.32  3.000
 PQ7  HBDA  CBD  CBE   109.66  3.000
 PQ7  HBD   CBD  CBE   109.74  3.000
 PQ7  HBDA  CBD  CBC   109.27  3.000
 PQ7  HBD   CBD  CBC   109.30  3.000
 PQ7  CBE   CBD  CBC   112.37  3.000
 PQ7  HBEA  CBE  HBE   106.30  3.000
 PQ7  HBEA  CBE  CBF   109.27  3.000
 PQ7  HBE   CBE  CBF   109.23  3.000
 PQ7  HBEA  CBE  CBD   109.69  3.000
 PQ7  HBE   CBE  CBD   109.64  3.000
 PQ7  CBF   CBE  CBD   112.51  3.000
 PQ7  CBL   CBG  CBH   118.17  3.000
 PQ7  CBL   CBG  CBF   120.83  3.000
 PQ7  CBH   CBG  CBF   120.93  3.000
 PQ7  HBH   CBH  CBI   119.34  3.000
 PQ7  HBH   CBH  CBG   119.67  3.000
 PQ7  CBI   CBH  CBG   120.99  3.000
 PQ7  HBI   CBI  CBJ   120.06  3.000
 PQ7  HBI   CBI  CBH   119.42  3.000
 PQ7  CBJ   CBI  CBH   120.52  3.000
 PQ7  CBK   CBJ  CBI   118.80  3.000
 PQ7  CBK   CBJ  CAA   120.57  3.000
 PQ7  CBI   CBJ  CAA   120.62  3.000
 PQ7  HBK   CBK  CBL   119.40  3.000
 PQ7  HBK   CBK  CBJ   120.09  3.000
 PQ7  CBL   CBK  CBJ   120.51  3.000
 PQ7  HBL   CBL  CBK   119.36  3.000
 PQ7  HBL   CBL  CBG   119.63  3.000
 PQ7  CBK   CBL  CBG   121.01  3.000
 PQ7  HBFA  CBF  HBF   106.72  3.000
 PQ7  HBFA  CBF  CBG   109.85  3.000
 PQ7  HBF   CBF  CBG   109.96  3.000
 PQ7  HBFA  CBF  CBE   109.23  3.000
 PQ7  HBF   CBF  CBE   109.26  3.000
 PQ7  CBG   CBF  CBE   111.70  3.000
 PQ7  HAVA  CAV  HAV   107.25  3.000
 PQ7  HAVA  CAV  CAW   111.40  3.000
 PQ7  HAV   CAV  CAW   111.56  3.000
 PQ7  HAVA  CAV  NAI   107.60  3.000
 PQ7  HAV   CAV  NAI   107.40  3.000
 PQ7  CAW   CAV  NAI   111.40  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
 PQ7  CONST_01  CAE  CAD  CAC  NAB     0.00   0.0  0
 PQ7  CONST_02  CAE  CAF  CAG  NAB     0.00   0.0  0
 PQ7  CONST_03  CAF  CAG  NAB  CAC     0.00   0.0  0
 PQ7  CONST_04  CAF  CAE  CAD  CAC     0.00   0.0  0
 PQ7  CONST_05  CAG  NAB  CAC  CAD     0.00   0.0  0
 PQ7  CONST_06  CAG  CAF  CAE  CAD     0.00   0.0  0
 PQ7  CONST_07  CAL  CAK  CAJ  NAI     0.00   0.0  0
 PQ7  CONST_08  CAL  CAM  CAN  NAI     0.00   0.0  0
 PQ7  CONST_09  CAM  CAN  NAI  CAJ     0.00   0.0  0
 PQ7  CONST_10  CAM  CAL  CAK  CAJ     0.00   0.0  0
 PQ7  CONST_11  CAN  NAI  CAJ  CAK     0.00   0.0  0
 PQ7  CONST_12  CAN  CAM  CAL  CAK     0.00   0.0  0
 PQ7  CONST_13  CAZ  CAY  CAX  CAW     0.00   0.0  0
 PQ7  CONST_14  CAZ  CBA  CBB  CAW     0.00   0.0  0
 PQ7  CONST_15  CBA  CBB  CAW  CAX     0.00   0.0  0
 PQ7  CONST_16  CBA  CAZ  CAY  CAX     0.00   0.0  0
 PQ7  CONST_17  CBB  CAW  CAX  CAY     0.00   0.0  0
 PQ7  CONST_18  CBB  CBA  CAZ  CAY     0.00   0.0  0
 PQ7  CONST_19  CBJ  CBI  CBH  CBG     0.00   0.0  0
 PQ7  CONST_20  CBJ  CBK  CBL  CBG     0.00   0.0  0
 PQ7  CONST_21  CBK  CBL  CBG  CBH     0.00   0.0  0
 PQ7  CONST_22  CBK  CBJ  CBI  CBH     0.00   0.0  0
 PQ7  CONST_23  CBL  CBG  CBH  CBI     0.00   0.0  0
 PQ7  CONST_24  CBL  CBK  CBJ  CBI     0.00   0.0  0
 PQ7  CONST_25  NAO  CAL  CAK  CAJ   180.00   0.0  0
 PQ7  CONST_26  NAO  CAL  CAM  CAN   180.00   0.0  0
 PQ7  CONST_27  CAD  CAC  NAB  CAA   180.00   0.0  0
 PQ7  CONST_28  CAF  CAG  NAB  CAA   180.00   0.0  0
 PQ7  CONST_29  CBH  CBI  CBJ  CAA   180.00   0.0  0
 PQ7  CONST_30  CBL  CBK  CBJ  CAA   180.00   0.0  0
 PQ7  CONST_31  NAH  CAE  CAD  CAC   180.00   0.0  0
 PQ7  CONST_32  NAH  CAE  CAF  CAG   180.00   0.0  0
 PQ7  CONST_33  CAV  NAI  CAJ  CAK   180.00   0.0  0
 PQ7  CONST_34  CAV  NAI  CAN  CAM   180.00   0.0  0
 PQ7  CONST_35  CAY  CAX  CAW  CAV   180.00   0.0  0
 PQ7  CONST_36  CBA  CBB  CAW  CAV   180.00   0.0  0
 PQ7  CONST_37  CBC  CAZ  CAY  CAX   180.00   0.0  0
 PQ7  CONST_38  CBC  CAZ  CBA  CBB   180.00   0.0  0
 PQ7  CONST_39  CBI  CBH  CBG  CBF   180.00   0.0  0
 PQ7  CONST_40  CBK  CBL  CBG  CBF   180.00   0.0  0
 PQ7  CONST_41  HAD  CAD  CAC  NAB   180.00   0.0  0
 PQ7  CONST_42  HAF  CAF  CAG  NAB   180.00   0.0  0
 PQ7  CONST_43  HAG  CAG  NAB  CAC   180.00   0.0  0
 PQ7  CONST_44  HAC  CAC  CAD  CAE   180.00   0.0  0
 PQ7  CONST_45  HAK  CAK  CAJ  NAI   180.00   0.0  0
 PQ7  CONST_46  HAM  CAM  CAN  NAI   180.00   0.0  0
 PQ7  CONST_47  HAN  CAN  NAI  CAJ   180.00   0.0  0
 PQ7  CONST_48  HAJ  CAJ  CAK  CAL   180.00   0.0  0
 PQ7  CONST_49  HAY  CAY  CAX  CAW   180.00   0.0  0
 PQ7  CONST_50  HBA  CBA  CBB  CAW   180.00   0.0  0
 PQ7  CONST_51  HBB  CBB  CAW  CAX   180.00   0.0  0
 PQ7  CONST_52  HAX  CAX  CAY  CAZ   180.00   0.0  0
 PQ7  CONST_53  HBI  CBI  CBH  CBG   180.00   0.0  0
 PQ7  CONST_54  HBK  CBK  CBL  CBG   180.00   0.0  0
 PQ7  CONST_55  HBL  CBL  CBG  CBH   180.00   0.0  0
 PQ7  CONST_56  HBH  CBH  CBI  CBJ   180.00   0.0  0
 PQ7  CONST_57  CAR  NAH  CAE  CAD     0.00   0.0  0
 PQ7  CONST_58  CAS  NAH  CAE  CAD   180.00   0.0  0
 PQ7  CONST_59  CAR  NAH  CAE  CAF   180.00   0.0  0
 PQ7  CONST_60  CAS  NAH  CAE  CAF     0.00   0.0  0
 PQ7  Var_01    CAP  NAO  CAL  CAK   177.03  30.0  2
 PQ7  Var_02    CAQ  CAP  NAO  CAL  -169.24  30.0  1
 PQ7  Var_03    CAU  CAT  NAO  CAL  -166.90  30.0  1
 PQ7  Var_04    CAU  CAQ  CAP  NAO   -30.44  30.0  1
 PQ7  Var_05    CAQ  CAU  CAT  NAO   -31.17  30.0  1
 PQ7  Var_06    CAT  CAU  CAQ  CAP    38.40  30.0  1
 PQ7  Var_07    CBI  CBJ  CAA  NAB    90.65  30.0  2
 PQ7  Var_08    CBJ  CAA  NAB  CAC    89.03  30.0  2
 PQ7  Var_09    CAX  CAW  CAV  NAI    86.39  30.0  2
 PQ7  Var_10    CAW  CAV  NAI  CAJ    85.15  30.0  2
 PQ7  Var_11    CBD  CBC  CAZ  CAY    88.99  30.0  2
 PQ7  Var_12    CBH  CBG  CBF  CBE    87.92  30.0  2
 PQ7  Var_13    CBE  CBD  CBC  CAZ   179.73  30.0  3
 PQ7  Var_14    CBG  CBF  CBE  CBD   179.46  30.0  3
 PQ7  Var_15    HAR  CAR  NAH  CAE    61.34  30.0  3
 PQ7  Var_16    HAS  CAS  NAH  CAE    60.55  30.0  3
 PQ7  Var_17    CBF  CBE  CBD  CBC  -179.94  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
 PQ7  plan-1  CAA  0.020
 PQ7  plan-1  NAB  0.020
 PQ7  plan-1  CAC  0.020
 PQ7  plan-1  CAD  0.020
 PQ7  plan-1  CAE  0.020
 PQ7  plan-1  CAF  0.020
 PQ7  plan-1  CAG  0.020
 PQ7  plan-1  NAH  0.020
 PQ7  plan-1  HAC  0.020
 PQ7  plan-1  HAD  0.020
 PQ7  plan-1  HAF  0.020
 PQ7  plan-1  HAG  0.020
 PQ7  plan-2  NAI  0.020
 PQ7  plan-2  CAJ  0.020
 PQ7  plan-2  CAK  0.020
 PQ7  plan-2  CAL  0.020
 PQ7  plan-2  CAM  0.020
 PQ7  plan-2  CAN  0.020
 PQ7  plan-2  NAO  0.020
 PQ7  plan-2  HAJ  0.020
 PQ7  plan-2  HAK  0.020
 PQ7  plan-2  HAM  0.020
 PQ7  plan-2  HAN  0.020
 PQ7  plan-2  CAV  0.020
 PQ7  plan-3  CAW  0.020
 PQ7  plan-3  CAX  0.020
 PQ7  plan-3  CAY  0.020
 PQ7  plan-3  CAZ  0.020
 PQ7  plan-3  CBA  0.020
 PQ7  plan-3  CBB  0.020
 PQ7  plan-3  CBC  0.020
 PQ7  plan-3  HAX  0.020
 PQ7  plan-3  HAY  0.020
 PQ7  plan-3  HBA  0.020
 PQ7  plan-3  HBB  0.020
 PQ7  plan-3  CAV  0.020
 PQ7  plan-4  CAA  0.020
 PQ7  plan-4  CBG  0.020
 PQ7  plan-4  CBH  0.020
 PQ7  plan-4  CBI  0.020
 PQ7  plan-4  CBJ  0.020
 PQ7  plan-4  CBK  0.020
 PQ7  plan-4  CBL  0.020
 PQ7  plan-4  HBH  0.020
 PQ7  plan-4  HBI  0.020
 PQ7  plan-4  HBK  0.020
 PQ7  plan-4  HBL  0.020
 PQ7  plan-4  CBF  0.020
 PQ7  plan-5  CAE  0.020
 PQ7  plan-5  NAH  0.020
 PQ7  plan-5  CAR  0.020
 PQ7  plan-5  CAS  0.020

