# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 11:44:23 2020
#   Inital geometry file: a 267 line input string
#   Ligand name: 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)C(=C(C)C1=O)C
#
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
 PQ9  PQ9  5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione  ligand  109  45  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PQ9
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
 PQ9  C1    C  CR6   0   0.386  -11.9451   1.3582   0.9436
 PQ9  O1    O  O     0  -0.366  -11.4065   1.4278   2.0293
 PQ9  C2    C  CR6   0   0.076  -12.0360   0.0464   0.2467
 PQ9  C3    C  CR16  0  -0.424  -12.6493  -0.0190  -0.9371
 PQ9  C4    C  CR6   0   0.403  -13.2243   1.1654  -1.5903
 PQ9  O4    O  O     0  -0.389  -13.7661   1.0598  -2.6741
 PQ9  C5    C  CR6   0  -0.051  -13.1334   2.4766  -0.8982
 PQ9  C6    C  CH3   0  -0.735  -13.7476   3.6682  -1.5581
 PQ9  C9    C  CH3   0  -0.739  -12.4424   3.8611   1.0400
 PQ9  C10   C  CR6   0  -0.024  -12.5313   2.5636   0.3024
 PQ9  C11   C  CH2   0  -0.592  -11.4054  -1.1436   0.9055
 PQ9  C12   C  C1    0  -0.271   -9.9029  -1.0666   0.8198
 PQ9  C13   C  C     0   0.128   -9.1535  -1.5202  -0.1878
 PQ9  C14   C  CH3   0  -0.734   -9.7076  -2.1797  -1.4158
 PQ9  C15   C  CH2   0  -0.487   -7.6563  -1.3739  -0.1432
 PQ9  C16   C  CH2   0  -0.492   -6.9429  -2.6863   0.2198
 PQ9  C17   C  C1    0  -0.268   -5.4536  -2.5459   0.1433
 PQ9  C18   C  C     0   0.107   -4.5966  -2.3814   1.1543
 PQ9  C19   C  CH3   0  -0.727   -4.9944  -2.3394   2.6006
 PQ9  C20   C  CH2   0  -0.481   -3.1256  -2.1991   0.8870
 PQ9  C21   C  CH2   0  -0.488   -2.6670  -0.7424   1.0565
 PQ9  C22   C  C1    0  -0.268   -1.1806  -0.6068   0.9452
 PQ9  C23   C  C     0   0.107   -0.4707  -0.0637  -0.0472
 PQ9  C24   C  CH3   0  -0.730   -1.0666   0.5534  -1.2784
 PQ9  C25   C  CH2   0  -0.481    1.0338  -0.0386   0.0214
 PQ9  C26   C  CH2   0  -0.490    1.7086  -1.0147  -0.9564
 PQ9  C27   C  C1    0  -0.265    3.1967  -0.8599  -0.9327
 PQ9  C28   C  C     0   0.108    4.1117  -1.6971  -0.4366
 PQ9  C29   C  CH3   0  -0.732    3.7999  -3.0283   0.1811
 PQ9  C30   C  CH2   0  -0.480    5.5680  -1.3124  -0.4495
 PQ9  C31   C  CH2   0  -0.493    6.1133  -0.9689   0.9473
 PQ9  C32   C  C1    0  -0.267    7.5660  -0.6100   0.8929
 PQ9  C33   C  C     0   0.110    8.1072   0.6110   0.8861
 PQ9  C34   C  CH3   0  -0.728    7.3248   1.8865   0.9891
 PQ9  C35   C  CH2   0  -0.480    9.5966   0.7763   0.7354
 PQ9  C36   C  CH2   0  -0.490   10.0062   1.2044  -0.6842
 PQ9  C37   C  C1    0  -0.272   11.4839   1.4185  -0.7983
 PQ9  C38   C  C     0   0.114   12.3926   0.5791  -1.3022
 PQ9  C39   C  CH3   0  -0.730   12.0657  -0.7630  -1.8884
 PQ9  C40   C  CH2   0  -0.480   13.8541   0.9438  -1.3007
 PQ9  C41   C  CH2   0  -0.489   14.6820   0.1354  -0.2886
 PQ9  C42   C  C1    0  -0.256   16.1383   0.4728  -0.3686
 PQ9  C43   C  C     0   0.080   16.8720   1.1573   0.5130
 PQ9  C44   C  CH3   0  -0.720   16.3511   1.7206   1.8023
 PQ9  C45   C  CH3   0  -0.705   18.3293   1.4212   0.2644
 PQ9  H3    H  HCR6  0   0.277  -12.7450  -0.9590  -1.4687
 PQ9  H61   H  HCH3  0   0.264  -14.0911   3.4467  -2.5645
 PQ9  H62   H  HCH3  0   0.261  -14.6053   4.0236  -0.9827
 PQ9  H63   H  HCH3  0   0.255  -13.0395   4.4962  -1.6138
 PQ9  H91   H  HCH3  0   0.266  -11.8855   3.7691   1.9681
 PQ9  H92   H  HCH3  0   0.257  -11.9570   4.6238   0.4288
 PQ9  H93   H  HCH3  0   0.259  -13.4389   4.2365   1.2815
 PQ9  H111  H  HCH2  0   0.273  -11.7106  -1.1939   1.9522
 PQ9  H112  H  HCH2  0   0.272  -11.7833  -2.0445   0.4217
 PQ9  H12   H  H     0   0.232   -9.4051  -0.5723   1.6475
 PQ9  H141  H  HCH3  0   0.247   -9.7691  -1.4604  -2.2369
 PQ9  H142  H  HCH3  0   0.243   -9.0627  -2.9899  -1.7599
 PQ9  H143  H  HCH3  0   0.238  -10.7040  -2.5956  -1.2729
 PQ9  H151  H  HCH2  0   0.234   -7.2935  -1.0272  -1.1172
 PQ9  H152  H  HCH2  0   0.238   -7.3741  -0.6121   0.5878
 PQ9  H161  H  HCH2  0   0.237   -7.2689  -2.9983   1.2137
 PQ9  H162  H  HCH2  0   0.235   -7.2592  -3.4762  -0.4680
 PQ9  H17   H  H     0   0.220   -5.0456  -2.5457  -0.8655
 PQ9  H191  H  HCH3  0   0.236   -4.5199  -3.1538   3.1543
 PQ9  H192  H  HCH3  0   0.236   -4.6638  -1.4112   3.0729
 PQ9  H193  H  HCH3  0   0.239   -6.0691  -2.4153   2.7515
 PQ9  H201  H  HCH2  0   0.226   -2.5476  -2.8348   1.5673
 PQ9  H202  H  HCH2  0   0.235   -2.8826  -2.5268  -0.1268
 PQ9  H211  H  HCH2  0   0.236   -3.1889  -0.1228   0.3250
 PQ9  H212  H  HCH2  0   0.232   -2.9753  -0.3770   2.0414
 PQ9  H22   H  H     0   0.220   -0.6247  -1.0247   1.7824
 PQ9  H241  H  HCH3  0   0.235   -0.8128   1.6150  -1.3368
 PQ9  H242  H  HCH3  0   0.236   -0.6667   0.0922  -2.1843
 PQ9  H243  H  HCH3  0   0.241   -2.1501   0.4680  -1.3227
 PQ9  H251  H  HCH2  0   0.226    1.3916   0.9753  -0.1929
 PQ9  H252  H  HCH2  0   0.235    1.3677  -0.2797   1.0335
 PQ9  H261  H  HCH2  0   0.236    1.3980  -2.0311  -0.7086
 PQ9  H262  H  HCH2  0   0.231    1.3491  -0.8178  -1.9712
 PQ9  H27   H  H     0   0.220    3.5563   0.0820  -1.3437
 PQ9  H291  H  HCH3  0   0.233    4.3920  -3.8181  -0.2877
 PQ9  H292  H  HCH3  0   0.239    4.0541  -3.0414   1.2436
 PQ9  H293  H  HCH3  0   0.241    2.7514  -3.3070   0.0974
 PQ9  H301  H  HCH2  0   0.225    6.1671  -2.1268  -0.8722
 PQ9  H302  H  HCH2  0   0.234    5.7164  -0.4455  -1.0981
 PQ9  H311  H  HCH2  0   0.234    5.5107  -0.1609   1.3662
 PQ9  H312  H  HCH2  0   0.234    5.9843  -1.8268   1.6127
 PQ9  H32   H  H     0   0.219    8.2444  -1.4560   0.8018
 PQ9  H341  H  HCH3  0   0.234    7.6694   2.4793   1.8401
 PQ9  H342  H  HCH3  0   0.237    7.4648   2.5111   0.1036
 PQ9  H343  H  HCH3  0   0.239    6.2541   1.7300   1.1052
 PQ9  H351  H  HCH2  0   0.225    9.9643   1.5195   1.4510
 PQ9  H352  H  HCH2  0   0.234   10.1048  -0.1622   0.9710
 PQ9  H361  H  HCH2  0   0.234    9.6519   0.4482  -1.3872
 PQ9  H362  H  HCH2  0   0.233    9.4934   2.1332  -0.9494
 PQ9  H37   H  H     0   0.220   11.8435   2.3593  -0.3869
 PQ9  H391  H  HCH3  0   0.234   12.4289  -0.8334  -2.9169
 PQ9  H392  H  HCH3  0   0.238   12.5536  -1.5680  -1.3341
 PQ9  H393  H  HCH3  0   0.240   11.0000  -0.9814  -1.8978
 PQ9  H401  H  HCH2  0   0.225   14.2688   0.7842  -2.3026
 PQ9  H402  H  HCH2  0   0.234   13.9757   2.0067  -1.0777
 PQ9  H411  H  HCH2  0   0.235   14.2831   0.3089   0.7122
 PQ9  H412  H  HCH2  0   0.232   14.5586  -0.9332  -0.4882
 PQ9  H42   H  H     0   0.220   16.6359   0.1300  -1.2735
 PQ9  H441  H  HCH3  0   0.234   16.8849   1.2913   2.6542
 PQ9  H442  H  HCH3  0   0.234   16.5217   2.7993   1.8443
 PQ9  H443  H  HCH3  0   0.239   15.2877   1.5484   1.9543
 PQ9  H451  H  HCH3  0   0.235   18.6725   0.9766  -0.6695
 PQ9  H452  H  HCH3  0   0.230   18.5322   2.4947   0.2241
 PQ9  H453  H  HCH3  0   0.230   18.9440   1.0209   1.0750

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
 PQ9  C1   O1    double  1.214  0.020  1.214
 PQ9  C1   C2    single  1.488  0.020  1.488
 PQ9  C1   C10   single  1.486  0.020  1.486
 PQ9  C2   C3    double  1.335  0.020  1.335
 PQ9  C2   C11   single  1.499  0.020  1.499
 PQ9  C3   C4    single  1.470  0.020  1.470
 PQ9  C3   H3    single  0.930  0.020  1.080
 PQ9  C4   O4    double  1.216  0.020  1.216
 PQ9  C4   C5    single  1.485  0.020  1.485
 PQ9  C5   C6    single  1.494  0.020  1.494
 PQ9  C5   C10   double  1.346  0.020  1.346
 PQ9  C6   H61   single  0.970  0.020  1.090
 PQ9  C6   H62   single  0.970  0.020  1.090
 PQ9  C6   H63   single  0.970  0.020  1.090
 PQ9  C9   C10   single  1.495  0.020  1.495
 PQ9  C9   H91   single  0.970  0.020  1.090
 PQ9  C9   H92   single  0.970  0.020  1.090
 PQ9  C9   H93   single  0.970  0.020  1.090
 PQ9  C11  C12   single  1.507  0.020  1.507
 PQ9  C11  H111  single  0.970  0.020  1.090
 PQ9  C11  H112  single  0.970  0.020  1.090
 PQ9  C12  C13   double  1.335  0.020  1.335
 PQ9  C12  H12   single  0.930  0.020  1.080
 PQ9  C13  C14   single  1.500  0.020  1.500
 PQ9  C13  C15   single  1.505  0.020  1.505
 PQ9  C14  H141  single  0.970  0.020  1.090
 PQ9  C14  H142  single  0.970  0.020  1.090
 PQ9  C14  H143  single  0.970  0.020  1.090
 PQ9  C15  C16   single  1.537  0.020  1.537
 PQ9  C15  H151  single  0.970  0.020  1.090
 PQ9  C15  H152  single  0.970  0.020  1.090
 PQ9  C16  C17   single  1.498  0.020  1.498
 PQ9  C16  H161  single  0.970  0.020  1.090
 PQ9  C16  H162  single  0.970  0.020  1.090
 PQ9  C17  C18   double  1.336  0.020  1.336
 PQ9  C17  H17   single  0.930  0.020  1.080
 PQ9  C18  C19   single  1.501  0.020  1.501
 PQ9  C18  C20   single  1.506  0.020  1.506
 PQ9  C19  H191  single  0.970  0.020  1.090
 PQ9  C19  H192  single  0.970  0.020  1.090
 PQ9  C19  H193  single  0.970  0.020  1.090
 PQ9  C20  C21   single  1.537  0.020  1.537
 PQ9  C20  H201  single  0.970  0.020  1.090
 PQ9  C20  H202  single  0.970  0.020  1.090
 PQ9  C21  C22   single  1.497  0.020  1.497
 PQ9  C21  H211  single  0.970  0.020  1.090
 PQ9  C21  H212  single  0.970  0.020  1.090
 PQ9  C22  C23   double  1.336  0.020  1.336
 PQ9  C22  H22   single  0.930  0.020  1.080
 PQ9  C23  C24   single  1.501  0.020  1.501
 PQ9  C23  C25   single  1.506  0.020  1.506
 PQ9  C24  H241  single  0.970  0.020  1.090
 PQ9  C24  H242  single  0.970  0.020  1.090
 PQ9  C24  H243  single  0.970  0.020  1.090
 PQ9  C25  C26   single  1.538  0.020  1.538
 PQ9  C25  H251  single  0.970  0.020  1.090
 PQ9  C25  H252  single  0.970  0.020  1.090
 PQ9  C26  C27   single  1.496  0.020  1.496
 PQ9  C26  H261  single  0.970  0.020  1.090
 PQ9  C26  H262  single  0.970  0.020  1.090
 PQ9  C27  C28   double  1.336  0.020  1.336
 PQ9  C27  H27   single  0.930  0.020  1.080
 PQ9  C28  C29   single  1.500  0.020  1.500
 PQ9  C28  C30   single  1.506  0.020  1.506
 PQ9  C29  H291  single  0.970  0.020  1.090
 PQ9  C29  H292  single  0.970  0.020  1.090
 PQ9  C29  H293  single  0.970  0.020  1.090
 PQ9  C30  C31   single  1.538  0.020  1.538
 PQ9  C30  H301  single  0.970  0.020  1.090
 PQ9  C30  H302  single  0.970  0.020  1.090
 PQ9  C31  C32   single  1.497  0.020  1.497
 PQ9  C31  H311  single  0.970  0.020  1.090
 PQ9  C31  H312  single  0.970  0.020  1.090
 PQ9  C32  C33   double  1.336  0.020  1.336
 PQ9  C32  H32   single  0.930  0.020  1.080
 PQ9  C33  C34   single  1.500  0.020  1.500
 PQ9  C33  C35   single  1.506  0.020  1.506
 PQ9  C34  H341  single  0.970  0.020  1.090
 PQ9  C34  H342  single  0.970  0.020  1.090
 PQ9  C34  H343  single  0.970  0.020  1.090
 PQ9  C35  C36   single  1.538  0.020  1.538
 PQ9  C35  H351  single  0.970  0.020  1.090
 PQ9  C35  H352  single  0.970  0.020  1.090
 PQ9  C36  C37   single  1.498  0.020  1.498
 PQ9  C36  H361  single  0.970  0.020  1.090
 PQ9  C36  H362  single  0.970  0.020  1.090
 PQ9  C37  C38   double  1.336  0.020  1.336
 PQ9  C37  H37   single  0.930  0.020  1.080
 PQ9  C38  C39   single  1.501  0.020  1.501
 PQ9  C38  C40   single  1.506  0.020  1.506
 PQ9  C39  H391  single  0.970  0.020  1.090
 PQ9  C39  H392  single  0.970  0.020  1.090
 PQ9  C39  H393  single  0.970  0.020  1.090
 PQ9  C40  C41   single  1.537  0.020  1.537
 PQ9  C40  H401  single  0.970  0.020  1.090
 PQ9  C40  H402  single  0.970  0.020  1.090
 PQ9  C41  C42   single  1.497  0.020  1.497
 PQ9  C41  H411  single  0.970  0.020  1.090
 PQ9  C41  H412  single  0.970  0.020  1.090
 PQ9  C42  C43   double  1.336  0.020  1.336
 PQ9  C42  H42   single  0.930  0.020  1.080
 PQ9  C43  C44   single  1.500  0.020  1.500
 PQ9  C43  C45   single  1.502  0.020  1.502
 PQ9  C44  H441  single  0.970  0.020  1.090
 PQ9  C44  H442  single  0.970  0.020  1.090
 PQ9  C44  H443  single  0.970  0.020  1.090
 PQ9  C45  H451  single  0.970  0.020  1.090
 PQ9  C45  H452  single  0.970  0.020  1.090
 PQ9  C45  H453  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
 PQ9  C10   C1   C2    119.27  3.000
 PQ9  C10   C1   O1    120.96  3.000
 PQ9  C2    C1   O1    119.77  3.000
 PQ9  C11   C2   C3    122.96  3.000
 PQ9  C11   C2   C1    117.92  3.000
 PQ9  C3    C2   C1    119.12  3.000
 PQ9  H3    C3   C4    116.51  3.000
 PQ9  H3    C3   C2    121.19  3.000
 PQ9  C4    C3   C2    122.30  3.000
 PQ9  C5    C4   O4    121.27  3.000
 PQ9  C5    C4   C3    118.71  3.000
 PQ9  O4    C4   C3    120.02  3.000
 PQ9  C10   C5   C6    121.75  3.000
 PQ9  C10   C5   C4    120.00  3.000
 PQ9  C6    C5   C4    118.23  3.000
 PQ9  H63   C6   H62   106.84  3.000
 PQ9  H63   C6   H61   108.23  3.000
 PQ9  H62   C6   H61   107.83  3.000
 PQ9  H63   C6   C5    111.16  3.000
 PQ9  H62   C6   C5    110.46  3.000
 PQ9  H61   C6   C5    112.12  3.000
 PQ9  H93   C9   H92   106.83  3.000
 PQ9  H93   C9   H91   107.94  3.000
 PQ9  H92   C9   H91   108.04  3.000
 PQ9  H93   C9   C10   110.68  3.000
 PQ9  H92   C9   C10   110.89  3.000
 PQ9  H91   C9   C10   112.24  3.000
 PQ9  C9    C10  C5    121.52  3.000
 PQ9  C9    C10  C1    117.88  3.000
 PQ9  C5    C10  C1    120.59  3.000
 PQ9  H112  C11  H111  106.89  3.000
 PQ9  H112  C11  C12   111.26  3.000
 PQ9  H111  C11  C12   109.61  3.000
 PQ9  H112  C11  C2    108.37  3.000
 PQ9  H111  C11  C2    109.90  3.000
 PQ9  C12   C11  C2    110.72  3.000
 PQ9  H12   C12  C13   118.23  3.000
 PQ9  H12   C12  C11   115.94  3.000
 PQ9  C13   C12  C11   125.82  3.000
 PQ9  C15   C13  C14   115.76  3.000
 PQ9  C15   C13  C12   120.20  3.000
 PQ9  C14   C13  C12   124.04  3.000
 PQ9  H143  C14  H142  107.37  3.000
 PQ9  H143  C14  H141  107.35  3.000
 PQ9  H142  C14  H141  106.55  3.000
 PQ9  H143  C14  C13   113.48  3.000
 PQ9  H142  C14  C13   111.49  3.000
 PQ9  H141  C14  C13   110.26  3.000
 PQ9  H152  C15  H151  106.78  3.000
 PQ9  H152  C15  C16   108.50  3.000
 PQ9  H151  C15  C16   109.05  3.000
 PQ9  H152  C15  C13   110.15  3.000
 PQ9  H151  C15  C13   109.50  3.000
 PQ9  C16   C15  C13   112.68  3.000
 PQ9  H162  C16  H161  106.24  3.000
 PQ9  H162  C16  C17   108.84  3.000
 PQ9  H161  C16  C17   111.73  3.000
 PQ9  H162  C16  C15   109.50  3.000
 PQ9  H161  C16  C15   108.69  3.000
 PQ9  C17   C16  C15   111.67  3.000
 PQ9  H17   C17  C18   117.46  3.000
 PQ9  H17   C17  C16   114.85  3.000
 PQ9  C18   C17  C16   127.66  3.000
 PQ9  C20   C18  C19   115.25  3.000
 PQ9  C20   C18  C17   120.48  3.000
 PQ9  C19   C18  C17   124.25  3.000
 PQ9  H193  C19  H192  107.35  3.000
 PQ9  H193  C19  H191  107.85  3.000
 PQ9  H192  C19  H191  106.41  3.000
 PQ9  H193  C19  C18   113.18  3.000
 PQ9  H192  C19  C18   111.11  3.000
 PQ9  H191  C19  C18   110.62  3.000
 PQ9  H202  C20  H201  106.54  3.000
 PQ9  H202  C20  C21   108.68  3.000
 PQ9  H201  C20  C21   108.91  3.000
 PQ9  H202  C20  C18   110.21  3.000
 PQ9  H201  C20  C18   109.55  3.000
 PQ9  C21   C20  C18   112.74  3.000
 PQ9  H212  C21  H211  106.19  3.000
 PQ9  H212  C21  C22   108.44  3.000
 PQ9  H211  C21  C22   111.94  3.000
 PQ9  H212  C21  C20   109.37  3.000
 PQ9  H211  C21  C20   108.76  3.000
 PQ9  C22   C21  C20   111.96  3.000
 PQ9  H22   C22  C23   117.14  3.000
 PQ9  H22   C22  C21   114.54  3.000
 PQ9  C23   C22  C21   128.31  3.000
 PQ9  C25   C23  C24   115.29  3.000
 PQ9  C25   C23  C22   120.25  3.000
 PQ9  C24   C23  C22   124.45  3.000
 PQ9  H243  C24  H242  107.33  3.000
 PQ9  H243  C24  H241  107.78  3.000
 PQ9  H242  C24  H241  106.31  3.000
 PQ9  H243  C24  C23   113.37  3.000
 PQ9  H242  C24  C23   111.18  3.000
 PQ9  H241  C24  C23   110.54  3.000
 PQ9  H252  C25  H251  106.59  3.000
 PQ9  H252  C25  C26   108.35  3.000
 PQ9  H251  C25  C26   108.63  3.000
 PQ9  H252  C25  C23   110.11  3.000
 PQ9  H251  C25  C23   109.42  3.000
 PQ9  C26   C25  C23   113.50  3.000
 PQ9  H262  C26  H261  106.54  3.000
 PQ9  H262  C26  C27   108.83  3.000
 PQ9  H261  C26  C27   112.07  3.000
 PQ9  H262  C26  C25   109.35  3.000
 PQ9  H261  C26  C25   108.78  3.000
 PQ9  C27   C26  C25   111.14  3.000
 PQ9  H27   C27  C28   117.14  3.000
 PQ9  H27   C27  C26   114.33  3.000
 PQ9  C28   C27  C26   128.49  3.000
 PQ9  C30   C28  C29   115.53  3.000
 PQ9  C30   C28  C27   119.94  3.000
 PQ9  C29   C28  C27   124.52  3.000
 PQ9  H293  C29  H292  107.21  3.000
 PQ9  H293  C29  H291  107.70  3.000
 PQ9  H292  C29  H291  106.41  3.000
 PQ9  H293  C29  C28   113.32  3.000
 PQ9  H292  C29  C28   111.26  3.000
 PQ9  H291  C29  C28   110.61  3.000
 PQ9  H302  C30  H301  106.64  3.000
 PQ9  H302  C30  C31   108.28  3.000
 PQ9  H301  C30  C31   108.81  3.000
 PQ9  H302  C30  C28   109.81  3.000
 PQ9  H301  C30  C28   110.00  3.000
 PQ9  C31   C30  C28   113.08  3.000
 PQ9  H312  C31  H311  106.39  3.000
 PQ9  H312  C31  C32   108.94  3.000
 PQ9  H311  C31  C32   111.84  3.000
 PQ9  H312  C31  C30   109.61  3.000
 PQ9  H311  C31  C30   108.55  3.000
 PQ9  C32   C31  C30   111.37  3.000
 PQ9  H32   C32  C33   117.24  3.000
 PQ9  H32   C32  C31   114.93  3.000
 PQ9  C33   C32  C31   127.77  3.000
 PQ9  C35   C33  C34   115.43  3.000
 PQ9  C35   C33  C32   120.11  3.000
 PQ9  C34   C33  C32   124.45  3.000
 PQ9  H343  C34  H342  107.15  3.000
 PQ9  H343  C34  H341  107.77  3.000
 PQ9  H342  C34  H341  106.30  3.000
 PQ9  H343  C34  C33   113.47  3.000
 PQ9  H342  C34  C33   111.32  3.000
 PQ9  H341  C34  C33   110.50  3.000
 PQ9  H352  C35  H351  106.60  3.000
 PQ9  H352  C35  C36   108.30  3.000
 PQ9  H351  C35  C36   108.95  3.000
 PQ9  H352  C35  C33   110.13  3.000
 PQ9  H351  C35  C33   109.95  3.000
 PQ9  C36   C35  C33   112.72  3.000
 PQ9  H362  C36  H361  106.26  3.000
 PQ9  H362  C36  C37   108.83  3.000
 PQ9  H361  C36  C37   111.73  3.000
 PQ9  H362  C36  C35   109.59  3.000
 PQ9  H361  C36  C35   108.37  3.000
 PQ9  C37   C36  C35   111.89  3.000
 PQ9  H37   C37  C38   117.47  3.000
 PQ9  H37   C37  C36   114.90  3.000
 PQ9  C38   C37  C36   127.60  3.000
 PQ9  C40   C38  C39   115.36  3.000
 PQ9  C40   C38  C37   120.50  3.000
 PQ9  C39   C38  C37   124.14  3.000
 PQ9  H393  C39  H392  107.10  3.000
 PQ9  H393  C39  H391  107.73  3.000
 PQ9  H392  C39  H391  106.36  3.000
 PQ9  H393  C39  C38   113.34  3.000
 PQ9  H392  C39  C38   111.32  3.000
 PQ9  H391  C39  C38   110.66  3.000
 PQ9  H402  C40  H401  106.62  3.000
 PQ9  H402  C40  C41   108.49  3.000
 PQ9  H401  C40  C41   108.75  3.000
 PQ9  H402  C40  C38   110.10  3.000
 PQ9  H401  C40  C38   109.33  3.000
 PQ9  C41   C40  C38   113.32  3.000
 PQ9  H412  C41  H411  106.34  3.000
 PQ9  H412  C41  C42   108.67  3.000
 PQ9  H411  C41  C42   111.65  3.000
 PQ9  H412  C41  C40   109.44  3.000
 PQ9  H411  C41  C40   108.86  3.000
 PQ9  C42   C41  C40   111.72  3.000
 PQ9  H42   C42  C43   117.33  3.000
 PQ9  H42   C42  C41   114.73  3.000
 PQ9  C43   C42  C41   127.92  3.000
 PQ9  C45   C43  C44   114.41  3.000
 PQ9  C45   C43  C42   120.92  3.000
 PQ9  C44   C43  C42   124.67  3.000
 PQ9  H443  C44  H442  107.66  3.000
 PQ9  H443  C44  H441  107.83  3.000
 PQ9  H442  C44  H441  106.34  3.000
 PQ9  H443  C44  C43   113.58  3.000
 PQ9  H442  C44  C43   110.45  3.000
 PQ9  H441  C44  C43   110.66  3.000
 PQ9  H453  C45  H452  106.41  3.000
 PQ9  H453  C45  H451  107.99  3.000
 PQ9  H452  C45  H451  108.09  3.000
 PQ9  H453  C45  C43   111.01  3.000
 PQ9  H452  C45  C43   111.03  3.000
 PQ9  H451  C45  C43   112.08  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
 PQ9  Var_01  C12   C11  C2   C1   -72.76  30.0  3
 PQ9  Var_02  H91   C9   C10  C1     3.45  30.0  3
 PQ9  Var_03  H61   C6   C5   C4    -7.54  30.0  3
 PQ9  Var_04  C13   C12  C11  C2   -87.51  30.0  3
 PQ9  Var_05  C14   C13  C12  C11    0.45   0.0  2
 PQ9  Var_06  C19   C18  C17  C16    1.54   0.0  2
 PQ9  Var_07  C24   C23  C22  C21    0.89   0.0  2
 PQ9  Var_08  C29   C28  C27  C26    1.97   0.0  2
 PQ9  Var_09  C34   C33  C32  C31    2.57   0.0  2
 PQ9  Var_10  C39   C38  C37  C36    1.38   0.0  2
 PQ9  Var_11  C44   C43  C42  C41    0.77   0.0  2
 PQ9  Var_12  C16   C15  C13  C12  102.92  30.0  3
 PQ9  Var_13  C17   C16  C15  C13  175.12  30.0  3
 PQ9  Var_14  C18   C17  C16  C15  101.43  30.0  3
 PQ9  Var_15  C21   C20  C18  C17  104.25  30.0  3
 PQ9  Var_16  C22   C21  C20  C18  173.31  30.0  3
 PQ9  Var_17  C23   C22  C21  C20  108.45  30.0  3
 PQ9  Var_18  C26   C25  C23  C22  108.15  30.0  3
 PQ9  Var_19  C27   C26  C25  C23  174.91  30.0  3
 PQ9  Var_20  C28   C27  C26  C25  109.01  30.0  3
 PQ9  Var_21  C31   C30  C28  C27  107.86  30.0  3
 PQ9  Var_22  C32   C31  C30  C28  179.26  30.0  3
 PQ9  Var_23  C33   C32  C31  C30   99.38  30.0  3
 PQ9  Var_24  C36   C35  C33  C32  102.54  30.0  3
 PQ9  Var_25  C37   C36  C35  C33  177.63  30.0  3
 PQ9  Var_26  C38   C37  C36  C35   99.94  30.0  3
 PQ9  Var_27  C41   C40  C38  C37  108.23  30.0  3
 PQ9  Var_28  C42   C41  C40  C38  176.91  30.0  3
 PQ9  Var_29  C43   C42  C41  C40  108.57  30.0  3
 PQ9  Var_30  H141  C14  C13  C12   98.72  30.0  3
 PQ9  Var_31  H191  C19  C18  C17  118.74  30.0  3
 PQ9  Var_32  H241  C24  C23  C22  117.75  30.0  3
 PQ9  Var_33  H291  C29  C28  C27  127.11  30.0  3
 PQ9  Var_34  H341  C34  C33  C32  123.08  30.0  3
 PQ9  Var_35  H391  C39  C38  C37  123.15  30.0  3
 PQ9  Var_36  H441  C44  C43  C42  119.65  30.0  3
 PQ9  Var_37  H451  C45  C43  C42   -1.32  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
 PQ9  plan-1  C1   0.020
 PQ9  plan-1  O1   0.020
 PQ9  plan-1  C2   0.020
 PQ9  plan-1  C3   0.020
 PQ9  plan-1  C4   0.020
 PQ9  plan-1  O4   0.020
 PQ9  plan-1  C5   0.020
 PQ9  plan-1  C6   0.020
 PQ9  plan-1  C9   0.020
 PQ9  plan-1  C10  0.020
 PQ9  plan-1  C11  0.020
 PQ9  plan-1  H3   0.020
 PQ9  plan-2  C31  0.020
 PQ9  plan-2  C32  0.020
 PQ9  plan-2  C33  0.020
 PQ9  plan-2  C34  0.020
 PQ9  plan-2  C35  0.020
 PQ9  plan-2  H32  0.020
 PQ9  plan-3  C36  0.020
 PQ9  plan-3  C37  0.020
 PQ9  plan-3  C38  0.020
 PQ9  plan-3  C39  0.020
 PQ9  plan-3  C40  0.020
 PQ9  plan-3  H37  0.020
 PQ9  plan-4  C41  0.020
 PQ9  plan-4  C42  0.020
 PQ9  plan-4  C43  0.020
 PQ9  plan-4  C44  0.020
 PQ9  plan-4  C45  0.020
 PQ9  plan-4  H42  0.020
 PQ9  plan-5  C11  0.020
 PQ9  plan-5  C12  0.020
 PQ9  plan-5  C13  0.020
 PQ9  plan-5  C14  0.020
 PQ9  plan-5  C15  0.020
 PQ9  plan-5  H12  0.020
 PQ9  plan-6  C16  0.020
 PQ9  plan-6  C17  0.020
 PQ9  plan-6  C18  0.020
 PQ9  plan-6  C19  0.020
 PQ9  plan-6  C20  0.020
 PQ9  plan-6  H17  0.020
 PQ9  plan-7  C21  0.020
 PQ9  plan-7  C22  0.020
 PQ9  plan-7  C23  0.020
 PQ9  plan-7  C24  0.020
 PQ9  plan-7  C25  0.020
 PQ9  plan-7  H22  0.020
 PQ9  plan-8  C26  0.020
 PQ9  plan-8  C27  0.020
 PQ9  plan-8  C28  0.020
 PQ9  plan-8  C29  0.020
 PQ9  plan-8  C30  0.020
 PQ9  plan-8  H27  0.020

