# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 15:48:16 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1cc(ccc1OCCCN2CCCc3c(OC(C)(C)C(O)=O)cccc23)C(=O)c4ccc(cc4)c5ccccc5
#
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
 2PQ  2PQ  '2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid'  ligand  85  44  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2PQ
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
 2PQ  CAB   C  CR16  0  -0.308   -9.4197   2.5840  -1.2258
 2PQ  CAC   C  CR16  0  -0.239  -10.3668   3.5956  -1.1671
 2PQ  CAD   C  CR16  0  -0.264  -11.2870   3.6320  -0.1278
 2PQ  CAE   C  CR16  0  -0.240  -11.2540   2.6470   0.8507
 2PQ  CAF   C  CR16  0  -0.308  -10.3088   1.6336   0.7899
 2PQ  CAA   C  CR6   0   0.089   -9.3765   1.5886  -0.2485
 2PQ  CAJ   C  CR6   0   0.088   -8.3667   0.5143  -0.3118
 2PQ  CAK   C  CR16  0  -0.300   -8.6835  -0.7935   0.0654
 2PQ  CAL   C  CR16  0  -0.258   -7.7413  -1.8026  -0.0100
 2PQ  CAI   C  CR16  0  -0.295   -7.0706   0.7776  -0.7558
 2PQ  CAH   C  CR16  0  -0.265   -6.1181  -0.2263  -0.8074
 2PQ  CAG   C  CR6   0  -0.053   -6.4409  -1.5294  -0.4330
 2PQ  CBP   C  C     0   0.358   -5.4648  -2.6459  -0.5552
 2PQ  OBQ   O  O     0  -0.403   -5.8506  -3.7573  -0.8707
 2PQ  CAP   C  CR6   0  -0.042   -4.0331  -2.3799  -0.3018
 2PQ  CAO   C  CR16  0  -0.336   -3.6060  -1.4008   0.5998
 2PQ  CAN   C  CR6   0   0.043   -2.2678  -1.1820   0.8741
 2PQ  CBM   C  CH2   0  -0.486   -1.8501  -0.1071   1.8379
 2PQ  CBN   C  CH2   0  -0.417   -1.5459   1.2212   1.1412
 2PQ  CBO   C  CH3   0  -0.667   -1.1009   2.2968   2.1215
 2PQ  CAQ   C  CR16  0  -0.273   -3.0705  -3.1650  -0.9301
 2PQ  CAR   C  CR16  0  -0.371   -1.7233  -2.9523  -0.6997
 2PQ  CAM   C  CR6   0   0.359   -1.3151  -1.9616   0.1950
 2PQ  OBL   O  O2    0  -0.457   -0.0331  -1.6919   0.4693
 2PQ  CBK   C  CH2   0  -0.177    0.9983  -2.4324  -0.1666
 2PQ  CBJ   C  CH2   0  -0.477    2.3229  -1.9134   0.3481
 2PQ  CBI   C  CH2   0  -0.334    3.4949  -2.6640  -0.2865
 2PQ  NAX   N  NT    0  -0.523    4.7912  -2.1968   0.1506
 2PQ  CAY   C  CH2   0  -0.287    5.2292  -2.6932   1.4401
 2PQ  CAZ   C  CH2   0  -0.463    6.7246  -2.5184   1.5909
 2PQ  CBA   C  CH2   0  -0.462    7.0831  -1.0464   1.4904
 2PQ  CAV   C  CR6   0  -0.136    6.4052  -0.3945   0.3123
 2PQ  CAW   C  CR6   0   0.398    5.2884  -0.9912  -0.3070
 2PQ  CBH   C  CR16  0  -0.378    4.7060  -0.3427  -1.4114
 2PQ  CAT   C  CR16  0  -0.251    5.2299   0.8450  -1.8795
 2PQ  CAS   C  CR16  0  -0.408    6.3232   1.4496  -1.2779
 2PQ  CAU   C  CR6   0   0.368    6.8957   0.8234  -0.1749
 2PQ  OBE   O  O2    0  -0.482    7.9532   1.3038   0.5224
 2PQ  CBD   C  CT    0   0.086    8.5471   2.5641   0.2824
 2PQ  CBF   C  CH3   0  -0.668    7.5966   3.7226   0.5788
 2PQ  CBG   C  CH3   0  -0.664    9.7277   2.6198   1.2573
 2PQ  CBB   C  C     0   0.525    9.1586   2.5744  -1.1209
 2PQ  OBR   O  O     0  -0.426    9.5399   1.5832  -1.6857
 2PQ  OBC   O  OH1   0  -0.583    9.2851   3.7991  -1.6058
 2PQ  HAB   H  HCR6  0   0.257   -8.7231   2.5601  -2.0546
 2PQ  HAC   H  HCR6  0   0.260  -10.3888   4.3532  -1.9393
 2PQ  HAD   H  HCR6  0   0.260  -12.0247   4.4222  -0.0806
 2PQ  HAE   H  HCR6  0   0.260  -11.9615   2.6700   1.6691
 2PQ  HAF   H  HCR6  0   0.257  -10.2843   0.8851   1.5720
 2PQ  HAK   H  HCR6  0   0.261   -9.6861  -1.0328   0.3963
 2PQ  HAL   H  HCR6  0   0.264   -8.0179  -2.8106   0.2704
 2PQ  HAI   H  HCR6  0   0.262   -6.7902   1.7819  -1.0461
 2PQ  HAH   H  HCR6  0   0.272   -5.1236   0.0126  -1.1608
 2PQ  HAO   H  HCR6  0   0.263   -4.3366  -0.8043   1.1336
 2PQ  HBM   H  HCH2  0   0.238   -2.6531   0.0497   2.5627
 2PQ  HBMA  H  HCH2  0   0.237   -0.9767  -0.4250   2.4109
 2PQ  HBN   H  HCH2  0   0.226   -0.7741   1.0704   0.3826
 2PQ  HBNA  H  HCH2  0   0.219   -2.4410   1.5547   0.6088
 2PQ  HBO   H  HCH3  0   0.220   -0.1723   2.0162   2.6219
 2PQ  HBOA  H  HCH3  0   0.230   -0.9298   3.2475   1.6158
 2PQ  HBOB  H  HCH3  0   0.219   -1.8542   2.4638   2.8939
 2PQ  HAQ   H  HCR6  0   0.264   -3.3685  -3.9408  -1.6234
 2PQ  HAR   H  HCR6  0   0.285   -1.0022  -3.5644  -1.2237
 2PQ  HBK   H  HCH2  0   0.229    0.8918  -3.5003   0.0546
 2PQ  HBKA  H  HCH2  0   0.229    0.9350  -2.3119  -1.2541
 2PQ  HBJ   H  HCH2  0   0.244    2.4065  -0.8454   0.1311
 2PQ  HBJA  H  HCH2  0   0.245    2.3625  -2.0275   1.4346
 2PQ  HBI   H  HCH2  0   0.258    3.4282  -3.7246  -0.0340
 2PQ  HBIA  H  HCH2  0   0.251    3.4292  -2.6205  -1.3760
 2PQ  HAY   H  HCH2  0   0.217    4.7139  -2.1850   2.2680
 2PQ  HAYA  H  HCH2  0   0.244    4.9620  -3.7495   1.5020
 2PQ  HAZ   H  HCH2  0   0.241    7.0472  -2.9228   2.5513
 2PQ  HAZA  H  HCH2  0   0.232    7.2350  -3.0905   0.8119
 2PQ  HBA   H  HCH2  0   0.237    6.7902  -0.5397   2.4164
 2PQ  HBAA  H  HCH2  0   0.247    8.1657  -0.9341   1.4179
 2PQ  HBH   H  HCR6  0   0.252    3.8419  -0.7535  -1.9127
 2PQ  HAT   H  HCR6  0   0.251    4.7670   1.3247  -2.7325
 2PQ  HAS   H  HCR6  0   0.261    6.6830   2.3859  -1.6770
 2PQ  HBF   H  HCH3  0   0.251    7.1668   3.5762   1.5700
 2PQ  HBFA  H  HCH3  0   0.252    8.1397   4.6656   0.5957
 2PQ  HBFB  H  HCH3  0   0.251    6.7786   3.8205  -0.1314
 2PQ  HBG   H  HCH3  0   0.254   10.3937   1.7682   1.1206
 2PQ  HBGA  H  HCH3  0   0.246   10.3032   3.5343   1.1204
 2PQ  HBGB  H  HCH3  0   0.257    9.3539   2.6071   2.2813
 2PQ  HOBC  H  HOH1  0   0.486    9.7428   3.7740  -2.4605

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
 2PQ  CAA  CAB   aromatic  1.396  0.020  1.396
 2PQ  CAB  CAC   aromatic  1.387  0.020  1.387
 2PQ  CAB  HAB   single    0.930  0.020  1.080
 2PQ  CAC  CAD   aromatic  1.389  0.020  1.389
 2PQ  CAC  HAC   single    0.930  0.020  1.080
 2PQ  CAE  CAD   aromatic  1.389  0.020  1.389
 2PQ  CAD  HAD   single    0.930  0.020  1.080
 2PQ  CAF  CAE   aromatic  1.387  0.020  1.387
 2PQ  CAE  HAE   single    0.930  0.020  1.080
 2PQ  CAA  CAF   aromatic  1.396  0.020  1.396
 2PQ  CAF  HAF   single    0.930  0.020  1.080
 2PQ  CAJ  CAA   single    1.476  0.020  1.476
 2PQ  CAK  CAJ   aromatic  1.398  0.020  1.398
 2PQ  CAI  CAJ   aromatic  1.395  0.020  1.395
 2PQ  CAL  CAK   aromatic  1.383  0.020  1.383
 2PQ  CAK  HAK   single    0.930  0.020  1.080
 2PQ  CAG  CAL   aromatic  1.395  0.020  1.395
 2PQ  CAL  HAL   single    0.930  0.020  1.080
 2PQ  CAH  CAI   aromatic  1.385  0.020  1.385
 2PQ  CAI  HAI   single    0.930  0.020  1.080
 2PQ  CAG  CAH   aromatic  1.394  0.020  1.394
 2PQ  CAH  HAH   single    0.930  0.020  1.080
 2PQ  CBP  CAG   single    1.488  0.020  1.488
 2PQ  CAP  CBP   single    1.478  0.020  1.478
 2PQ  OBQ  CBP   double    1.218  0.020  1.218
 2PQ  CAO  CAP   aromatic  1.398  0.020  1.398
 2PQ  CAP  CAQ   aromatic  1.392  0.020  1.392
 2PQ  CAN  CAO   aromatic  1.383  0.020  1.383
 2PQ  CAO  HAO   single    0.930  0.020  1.080
 2PQ  CBM  CAN   single    1.503  0.020  1.503
 2PQ  CAN  CAM   aromatic  1.406  0.020  1.406
 2PQ  CBN  CBM   single    1.530  0.020  1.530
 2PQ  CBM  HBM   single    0.970  0.020  1.090
 2PQ  CBM  HBMA  single    0.970  0.020  1.090
 2PQ  CBO  CBN   single    1.522  0.020  1.522
 2PQ  CBN  HBN   single    0.970  0.020  1.090
 2PQ  CBN  HBNA  single    0.970  0.020  1.090
 2PQ  CBO  HBO   single    0.970  0.020  1.090
 2PQ  CBO  HBOA  single    0.970  0.020  1.090
 2PQ  CBO  HBOB  single    0.970  0.020  1.090
 2PQ  CAR  CAQ   aromatic  1.383  0.020  1.383
 2PQ  CAQ  HAQ   single    0.930  0.020  1.080
 2PQ  CAM  CAR   aromatic  1.396  0.020  1.396
 2PQ  CAR  HAR   single    0.930  0.020  1.080
 2PQ  OBL  CAM   single    1.339  0.020  1.339
 2PQ  OBL  CBK   single    1.420  0.020  1.420
 2PQ  CBJ  CBK   single    1.513  0.020  1.513
 2PQ  CBK  HBK   single    0.970  0.020  1.090
 2PQ  CBK  HBKA  single    0.970  0.020  1.090
 2PQ  CBI  CBJ   single    1.530  0.020  1.530
 2PQ  CBJ  HBJ   single    0.970  0.020  1.090
 2PQ  CBJ  HBJA  single    0.970  0.020  1.090
 2PQ  NAX  CBI   single    1.446  0.020  1.446
 2PQ  CBI  HBI   single    0.970  0.020  1.090
 2PQ  CBI  HBIA  single    0.970  0.020  1.090
 2PQ  CAW  NAX   single    1.382  0.020  1.382
 2PQ  NAX  CAY   single    1.449  0.020  1.449
 2PQ  CAY  CAZ   single    1.513  0.020  1.513
 2PQ  CAY  HAY   single    0.970  0.020  1.090
 2PQ  CAY  HAYA  single    0.970  0.020  1.090
 2PQ  CBA  CAZ   single    1.518  0.020  1.518
 2PQ  CAZ  HAZ   single    0.970  0.020  1.090
 2PQ  CAZ  HAZA  single    0.970  0.020  1.090
 2PQ  CAV  CBA   single    1.507  0.020  1.507
 2PQ  CBA  HBA   single    0.970  0.020  1.090
 2PQ  CBA  HBAA  single    0.970  0.020  1.090
 2PQ  CAU  CAV   aromatic  1.400  0.020  1.400
 2PQ  CAV  CAW   aromatic  1.410  0.020  1.410
 2PQ  CBH  CAW   aromatic  1.407  0.020  1.407
 2PQ  CAT  CBH   aromatic  1.380  0.020  1.380
 2PQ  CBH  HBH   single    0.930  0.020  1.080
 2PQ  CAS  CAT   aromatic  1.387  0.020  1.387
 2PQ  CAT  HAT   single    0.930  0.020  1.080
 2PQ  CAS  CAU   aromatic  1.392  0.020  1.392
 2PQ  CAS  HAS   single    0.930  0.020  1.080
 2PQ  CAU  OBE   single    1.355  0.020  1.355
 2PQ  CBD  OBE   single    1.414  0.020  1.414
 2PQ  CBB  CBD   single    1.531  0.020  1.531
 2PQ  CBD  CBF   single    1.528  0.020  1.528
 2PQ  CBD  CBG   single    1.532  0.020  1.532
 2PQ  CBF  HBF   single    0.970  0.020  1.090
 2PQ  CBF  HBFA  single    0.970  0.020  1.090
 2PQ  CBF  HBFB  single    0.970  0.020  1.090
 2PQ  CBG  HBG   single    0.970  0.020  1.090
 2PQ  CBG  HBGA  single    0.970  0.020  1.090
 2PQ  CBG  HBGB  single    0.970  0.020  1.090
 2PQ  OBR  CBB   double    1.203  0.020  1.203
 2PQ  OBC  CBB   single    1.323  0.020  1.323
 2PQ  OBC  HOBC  single    0.850  0.020  0.980

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
 2PQ  HAB   CAB  CAA   120.02  3.000
 2PQ  HAB   CAB  CAC   119.19  3.000
 2PQ  CAA   CAB  CAC   120.77  3.000
 2PQ  HAC   CAC  CAD   120.15  3.000
 2PQ  HAC   CAC  CAB   119.62  3.000
 2PQ  CAD   CAC  CAB   120.22  3.000
 2PQ  HAD   CAD  CAE   120.23  3.000
 2PQ  HAD   CAD  CAC   120.24  3.000
 2PQ  CAE   CAD  CAC   119.53  3.000
 2PQ  HAE   CAE  CAF   119.62  3.000
 2PQ  HAE   CAE  CAD   120.15  3.000
 2PQ  CAF   CAE  CAD   120.23  3.000
 2PQ  HAF   CAF  CAA   119.98  3.000
 2PQ  HAF   CAF  CAE   119.26  3.000
 2PQ  CAA   CAF  CAE   120.74  3.000
 2PQ  CAJ   CAA  CAF   120.82  3.000
 2PQ  CAJ   CAA  CAB   120.69  3.000
 2PQ  CAF   CAA  CAB   118.50  3.000
 2PQ  CAI   CAJ  CAK   118.24  3.000
 2PQ  CAI   CAJ  CAA   120.80  3.000
 2PQ  CAK   CAJ  CAA   120.97  3.000
 2PQ  HAK   CAK  CAL   119.11  3.000
 2PQ  HAK   CAK  CAJ   119.95  3.000
 2PQ  CAL   CAK  CAJ   120.92  3.000
 2PQ  HAL   CAL  CAG   119.96  3.000
 2PQ  HAL   CAL  CAK   119.44  3.000
 2PQ  CAG   CAL  CAK   120.60  3.000
 2PQ  HAI   CAI  CAH   118.98  3.000
 2PQ  HAI   CAI  CAJ   120.07  3.000
 2PQ  CAH   CAI  CAJ   120.93  3.000
 2PQ  HAH   CAH  CAG   120.46  3.000
 2PQ  HAH   CAH  CAI   118.96  3.000
 2PQ  CAG   CAH  CAI   120.57  3.000
 2PQ  CBP   CAG  CAH   121.84  3.000
 2PQ  CBP   CAG  CAL   119.31  3.000
 2PQ  CAH   CAG  CAL   118.72  3.000
 2PQ  CAP   CBP  OBQ   121.02  3.000
 2PQ  OBQ   CBP  CAG   119.88  3.000
 2PQ  CAP   CBP  CAG   119.10  3.000
 2PQ  CAQ   CAP  CAO   118.35  3.000
 2PQ  CAQ   CAP  CBP   119.41  3.000
 2PQ  CAO   CAP  CBP   122.18  3.000
 2PQ  HAO   CAO  CAN   117.87  3.000
 2PQ  HAO   CAO  CAP   119.81  3.000
 2PQ  CAN   CAO  CAP   122.29  3.000
 2PQ  CAM   CAN  CBM   121.20  3.000
 2PQ  CAM   CAN  CAO   118.16  3.000
 2PQ  CBM   CAN  CAO   120.60  3.000
 2PQ  HBMA  CBM  HBM   106.34  3.000
 2PQ  HBMA  CBM  CBN   109.42  3.000
 2PQ  HBM   CBM  CBN   108.87  3.000
 2PQ  HBMA  CBM  CAN   110.53  3.000
 2PQ  HBM   CBM  CAN   108.89  3.000
 2PQ  CBN   CBM  CAN   112.58  3.000
 2PQ  HBNA  CBN  HBN   106.40  3.000
 2PQ  HBNA  CBN  CBO   109.72  3.000
 2PQ  HBN   CBN  CBO   109.77  3.000
 2PQ  HBNA  CBN  CBM   108.88  3.000
 2PQ  HBN   CBN  CBM   109.67  3.000
 2PQ  CBO   CBN  CBM   112.23  3.000
 2PQ  HBOB  CBO  HBOA  107.64  3.000
 2PQ  HBOB  CBO  HBO   107.58  3.000
 2PQ  HBOA  CBO  HBO   107.66  3.000
 2PQ  HBOB  CBO  CBN   111.23  3.000
 2PQ  HBOA  CBO  CBN   111.30  3.000
 2PQ  HBO   CBO  CBN   111.25  3.000
 2PQ  HAQ   CAQ  CAR   119.02  3.000
 2PQ  HAQ   CAQ  CAP   120.20  3.000
 2PQ  CAR   CAQ  CAP   120.77  3.000
 2PQ  HAR   CAR  CAM   121.16  3.000
 2PQ  HAR   CAR  CAQ   118.80  3.000
 2PQ  CAM   CAR  CAQ   120.04  3.000
 2PQ  OBL   CAM  CAR   123.67  3.000
 2PQ  OBL   CAM  CAN   115.99  3.000
 2PQ  CAR   CAM  CAN   120.33  3.000
 2PQ  CBK   OBL  CAM   119.92  3.000
 2PQ  HBKA  CBK  HBK   107.57  3.000
 2PQ  HBKA  CBK  CBJ   110.52  3.000
 2PQ  HBK   CBK  CBJ   110.53  3.000
 2PQ  HBKA  CBK  OBL   110.18  3.000
 2PQ  HBK   CBK  OBL   110.32  3.000
 2PQ  CBJ   CBK  OBL   107.74  3.000
 2PQ  HBJA  CBJ  HBJ   107.25  3.000
 2PQ  HBJA  CBJ  CBI   109.47  3.000
 2PQ  HBJ   CBJ  CBI   109.78  3.000
 2PQ  HBJA  CBJ  CBK   109.52  3.000
 2PQ  HBJ   CBJ  CBK   109.55  3.000
 2PQ  CBI   CBJ  CBK   111.18  3.000
 2PQ  HBIA  CBI  HBI   105.40  3.000
 2PQ  HBIA  CBI  NAX   110.04  3.000
 2PQ  HBI   CBI  NAX   107.38  3.000
 2PQ  HBIA  CBI  CBJ   110.38  3.000
 2PQ  HBI   CBI  CBJ   109.49  3.000
 2PQ  NAX   CBI  CBJ   113.77  3.000
 2PQ  CAW   NAX  CAY   118.98  3.000
 2PQ  CAY   NAX  CBI   115.42  3.000
 2PQ  CAW   NAX  CBI   120.29  3.000
 2PQ  HAYA  CAY  HAY   106.85  3.000
 2PQ  HAYA  CAY  CAZ   110.37  3.000
 2PQ  HAY   CAY  CAZ   109.55  3.000
 2PQ  HAYA  CAY  NAX   107.94  3.000
 2PQ  HAY   CAY  NAX   111.71  3.000
 2PQ  CAZ   CAY  NAX   110.35  3.000
 2PQ  HAZA  CAZ  HAZ   107.18  3.000
 2PQ  HAZA  CAZ  CBA   110.49  3.000
 2PQ  HAZ   CAZ  CBA   110.36  3.000
 2PQ  HAZA  CAZ  CAY   109.27  3.000
 2PQ  HAZ   CAZ  CAY   109.71  3.000
 2PQ  CBA   CAZ  CAY   109.80  3.000
 2PQ  HBAA  CBA  HBA   105.90  3.000
 2PQ  HBAA  CBA  CAV   110.48  3.000
 2PQ  HBA   CBA  CAV   109.90  3.000
 2PQ  HBAA  CBA  CAZ   109.79  3.000
 2PQ  HBA   CBA  CAZ   109.23  3.000
 2PQ  CAV   CBA  CAZ   111.40  3.000
 2PQ  CAU   CAV  CAW   119.52  3.000
 2PQ  CAW   CAV  CBA   121.10  3.000
 2PQ  CAU   CAV  CBA   119.37  3.000
 2PQ  CBH   CAW  CAV   118.54  3.000
 2PQ  CBH   CAW  NAX   120.87  3.000
 2PQ  CAV   CAW  NAX   120.59  3.000
 2PQ  HBH   CBH  CAT   118.27  3.000
 2PQ  HBH   CBH  CAW   121.34  3.000
 2PQ  CAT   CBH  CAW   120.39  3.000
 2PQ  HAT   CAT  CAS   119.06  3.000
 2PQ  HAT   CAT  CBH   119.10  3.000
 2PQ  CAS   CAT  CBH   121.83  3.000
 2PQ  HAS   CAS  CAU   123.10  3.000
 2PQ  HAS   CAS  CAT   118.73  3.000
 2PQ  CAU   CAS  CAT   118.17  3.000
 2PQ  OBE   CAU  CAS   124.72  3.000
 2PQ  OBE   CAU  CAV   113.74  3.000
 2PQ  CAS   CAU  CAV   121.54  3.000
 2PQ  CBD   OBE  CAU   123.82  3.000
 2PQ  CBB   CBD  CBG   105.98  3.000
 2PQ  CBG   CBD  CBF   109.18  3.000
 2PQ  CBB   CBD  CBF   114.92  3.000
 2PQ  CBG   CBD  OBE   104.36  3.000
 2PQ  CBF   CBD  OBE   112.44  3.000
 2PQ  CBB   CBD  OBE   109.23  3.000
 2PQ  HBFB  CBF  HBFA  107.91  3.000
 2PQ  HBFB  CBF  HBF   108.01  3.000
 2PQ  HBFA  CBF  HBF   107.39  3.000
 2PQ  HBFB  CBF  CBD   114.17  3.000
 2PQ  HBFA  CBF  CBD   110.46  3.000
 2PQ  HBF   CBF  CBD   108.65  3.000
 2PQ  HBGB  CBG  HBGA  108.00  3.000
 2PQ  HBGB  CBG  HBG   108.56  3.000
 2PQ  HBGA  CBG  HBG   108.51  3.000
 2PQ  HBGB  CBG  CBD   109.45  3.000
 2PQ  HBGA  CBG  CBD   110.96  3.000
 2PQ  HBG   CBG  CBD   111.27  3.000
 2PQ  OBC   CBB  OBR   124.08  3.000
 2PQ  OBC   CBB  CBD   112.35  3.000
 2PQ  OBR   CBB  CBD   123.47  3.000
 2PQ  HOBC  OBC  CBB   110.12  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
 2PQ  CONST_01  CAE   CAF  CAA  CAB     0.00   0.0  0
 2PQ  CONST_04  CAE   CAD  CAC  CAB     0.00   0.0  0
 2PQ  CONST_05  CAF   CAA  CAB  CAC     0.00   0.0  0
 2PQ  CONST_06  CAJ   CAA  CAB  CAC   180.00   0.0  0
 2PQ  CONST_07  CAF   CAE  CAD  CAC     0.00   0.0  0
 2PQ  CONST_08  CAA   CAB  CAC  CAD     0.00   0.0  0
 2PQ  CONST_09  CAA   CAF  CAE  CAD     0.00   0.0  0
 2PQ  CONST_10  CAJ   CAA  CAF  CAE   180.00   0.0  0
 2PQ  CONST_13  CAL   CAK  CAJ  CAA   180.00   0.0  0
 2PQ  CONST_14  CAH   CAI  CAJ  CAA   180.00   0.0  0
 2PQ  CONST_15  CAG   CAL  CAK  CAJ     0.00   0.0  0
 2PQ  CONST_16  CAG   CAH  CAI  CAJ     0.00   0.0  0
 2PQ  CONST_17  CAH   CAI  CAJ  CAK     0.00   0.0  0
 2PQ  CONST_18  CAH   CAG  CAL  CAK     0.00   0.0  0
 2PQ  CONST_19  CAI   CAJ  CAK  CAL     0.00   0.0  0
 2PQ  CONST_20  CAI   CAH  CAG  CAL     0.00   0.0  0
 2PQ  CONST_21  CAM   CAN  CAO  CAP     0.00   0.0  0
 2PQ  CONST_22  CAM   CAR  CAQ  CAP     0.00   0.0  0
 2PQ  CONST_23  CAR   CAQ  CAP  CAO     0.00   0.0  0
 2PQ  CONST_24  CAR   CAM  CAN  CAO     0.00   0.0  0
 2PQ  CONST_25  CAQ   CAP  CAO  CAN     0.00   0.0  0
 2PQ  CONST_26  CAQ   CAR  CAM  CAN     0.00   0.0  0
 2PQ  CONST_27  CAT   CAS  CAU  CAV     0.00   0.0  0
 2PQ  CONST_28  CAT   CBH  CAW  CAV     0.00   0.0  0
 2PQ  CONST_29  CAS   CAU  CAV  CAW     0.00   0.0  0
 2PQ  CONST_30  CAS   CAT  CBH  CAW     0.00   0.0  0
 2PQ  CONST_31  CAU   CAV  CAW  CBH     0.00   0.0  0
 2PQ  CONST_32  CAU   CAS  CAT  CBH     0.00   0.0  0
 2PQ  CONST_33  CBP   CAG  CAL  CAK   180.00   0.0  0
 2PQ  CONST_34  CBP   CAG  CAH  CAI   180.00   0.0  0
 2PQ  CONST_35  CAN   CAO  CAP  CBP   180.00   0.0  0
 2PQ  CONST_36  CAR   CAQ  CAP  CBP   180.00   0.0  0
 2PQ  CONST_37  CBM   CAN  CAO  CAP   180.00   0.0  0
 2PQ  CONST_38  OBL   CAM  CAN  CAO   180.00   0.0  0
 2PQ  CONST_39  CAR   CAM  CAN  CBM   180.00   0.0  0
 2PQ  CONST_40  OBL   CAM  CAR  CAQ   180.00   0.0  0
 2PQ  CONST_41  OBE   CAU  CAV  CBA     0.00   0.0  0
 2PQ  CONST_42  OBE   CAU  CAV  CAW   180.00   0.0  0
 2PQ  CONST_43  OBE   CAU  CAS  CAT   180.00   0.0  0
 2PQ  CONST_44  HAF   CAF  CAA  CAB   180.00   0.0  0
 2PQ  CONST_45  HAD   CAD  CAC  CAB   180.00   0.0  0
 2PQ  CONST_46  HAE   CAE  CAD  CAC   180.00   0.0  0
 2PQ  CONST_47  HAB   CAB  CAC  CAD   180.00   0.0  0
 2PQ  CONST_48  HAC   CAC  CAD  CAE   180.00   0.0  0
 2PQ  CONST_49  HAK   CAK  CAJ  CAA     0.00   0.0  0
 2PQ  CONST_50  HAI   CAI  CAJ  CAA     0.00   0.0  0
 2PQ  CONST_51  HAL   CAL  CAK  CAJ   180.00   0.0  0
 2PQ  CONST_52  HAH   CAH  CAI  CAJ   180.00   0.0  0
 2PQ  CONST_53  HAR   CAR  CAQ  CAP   180.00   0.0  0
 2PQ  CONST_54  HAQ   CAQ  CAP  CAO   180.00   0.0  0
 2PQ  CONST_55  HAO   CAO  CAP  CAQ   180.00   0.0  0
 2PQ  CONST_56  HBH   CBH  CAW  NAX     0.00   0.0  0
 2PQ  CONST_57  HAS   CAS  CAU  CAV   180.00   0.0  0
 2PQ  CONST_58  HAT   CAT  CBH  CAW   180.00   0.0  0
 2PQ  CONST_59  HOBC  OBC  CBB  CBD   180.00   0.0  0
 2PQ  Var_01    CBA   CAZ  CAY  NAX    60.28  30.0  1
 2PQ  Var_02    CAV   CAW  NAX  CAY    13.62  30.0  1
 2PQ  Var_03    CAV   CBA  CAZ  CAY   -47.13  30.0  1
 2PQ  Var_04    CAW   NAX  CAY  CAZ   -43.81  30.0  1
 2PQ  Var_05    CAU   CAV  CBA  CAZ  -161.60  30.0  1
 2PQ  Var_06    CAP   CBP  CAG  CAL  -148.33  30.0  1
 2PQ  Var_07    CAO   CAP  CBP  CAG    30.53  30.0  1
 2PQ  Var_08    CBN   CBM  CAN  CAO   -93.16  30.0  3
 2PQ  Var_09    CBO   CBN  CBM  CAN  -179.02  30.0  2
 2PQ  Var_10    CBJ   CBK  OBL  CAM  -179.52  30.0  3
 2PQ  Var_11    NAX   CBI  CBJ  CBK   179.04  30.0  1
 2PQ  Var_12    CBB   CBD  OBE  CAU   -64.23  30.0  3
 2PQ  Var_13    CBI   CBJ  CBK  OBL   179.83  30.0  1
 2PQ  Var_14    OBR   CBB  CBD  OBE   -26.73  30.0  1
 2PQ  Var_15    HBO   CBO  CBN  CBM    62.39  30.0  3
 2PQ  Var_16    HBF   CBF  CBD  OBE    50.10  30.0  3
 2PQ  Var_17    HBG   CBG  CBD  OBE    55.71  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
 2PQ  plan-1  CAB   0.020
 2PQ  plan-1  CAC   0.020
 2PQ  plan-1  CAD   0.020
 2PQ  plan-1  CAE   0.020
 2PQ  plan-1  CAF   0.020
 2PQ  plan-1  CAA   0.020
 2PQ  plan-1  CAJ   0.020
 2PQ  plan-1  HAB   0.020
 2PQ  plan-1  HAC   0.020
 2PQ  plan-1  HAD   0.020
 2PQ  plan-1  HAE   0.020
 2PQ  plan-1  HAF   0.020
 2PQ  plan-2  CAA   0.020
 2PQ  plan-2  CAJ   0.020
 2PQ  plan-2  CAK   0.020
 2PQ  plan-2  CAL   0.020
 2PQ  plan-2  CAI   0.020
 2PQ  plan-2  CAH   0.020
 2PQ  plan-2  CAG   0.020
 2PQ  plan-2  CBP   0.020
 2PQ  plan-2  HAK   0.020
 2PQ  plan-2  HAL   0.020
 2PQ  plan-2  HAI   0.020
 2PQ  plan-2  HAH   0.020
 2PQ  plan-3  NAX   0.020
 2PQ  plan-3  CBA   0.020
 2PQ  plan-3  CAV   0.020
 2PQ  plan-3  CAW   0.020
 2PQ  plan-3  CBH   0.020
 2PQ  plan-3  CAT   0.020
 2PQ  plan-3  CAS   0.020
 2PQ  plan-3  CAU   0.020
 2PQ  plan-3  OBE   0.020
 2PQ  plan-3  HBH   0.020
 2PQ  plan-3  HAT   0.020
 2PQ  plan-3  HAS   0.020
 2PQ  plan-4  CBP   0.020
 2PQ  plan-4  CAP   0.020
 2PQ  plan-4  CAO   0.020
 2PQ  plan-4  CAN   0.020
 2PQ  plan-4  CBM   0.020
 2PQ  plan-4  CAQ   0.020
 2PQ  plan-4  CAR   0.020
 2PQ  plan-4  CAM   0.020
 2PQ  plan-4  OBL   0.020
 2PQ  plan-4  HAO   0.020
 2PQ  plan-4  HAQ   0.020
 2PQ  plan-4  HAR   0.020
 2PQ  plan-5  CAG   0.020
 2PQ  plan-5  CBP   0.020
 2PQ  plan-5  OBQ   0.020
 2PQ  plan-5  CAP   0.020
 2PQ  plan-6  CBD   0.020
 2PQ  plan-6  CBB   0.020
 2PQ  plan-6  OBR   0.020
 2PQ  plan-6  OBC   0.020
 2PQ  plan-6  HOBC  0.020

