# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 00:35:34 2020
#   Inital geometry file: a 279 line input string
#   Ligand name: 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC/C(C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/Cc1ccccc1O
#
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
 8PP  8PP  2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol  ligand  117  47  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8PP
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
 8PP  C1    C  CR6   0   0.314  -0.9076   0.7157  -14.7845
 8PP  C2    C  CR6   0   0.016   0.2868   1.4382  -14.9107
 8PP  C3    C  CR16  0  -0.321   0.2703   2.6034  -15.6712
 8PP  C4    C  CR16  0  -0.267  -0.8784   3.0438  -16.3137
 8PP  O     O  OH1   0  -0.638  -0.9906  -0.4299  -14.0689
 8PP  C5    C  CR16  0  -0.261  -2.0473   2.3053  -16.1921
 8PP  C6    C  CR16  0  -0.332  -2.0647   1.1510  -15.4247
 8PP  C7    C  CH2   0  -0.576   1.5649   0.9555  -14.2669
 8PP  C8    C  C1    0  -0.306   1.4273   0.7574  -12.7831
 8PP  C9    C  C     0   0.082   1.7279  -0.3338  -12.0666
 8PP  C10   C  CH3   0  -0.732   2.2945  -1.6005  -12.6406
 8PP  C11   C  CH2   0  -0.478   1.4878  -0.3454  -10.5812
 8PP  C12   C  CH2   0  -0.494   0.3760  -1.3196  -10.1580
 8PP  C13   C  C1    0  -0.268   0.2062  -1.3259   -8.6715
 8PP  C14   C  C     0   0.113  -0.8109  -0.8404   -7.9547
 8PP  C15   C  CH3   0  -0.734  -2.0432  -0.2151   -8.5405
 8PP  C16   C  CH2   0  -0.481  -0.7600  -0.8728   -6.4502
 8PP  C17   C  CH2   0  -0.491  -0.6454   0.5273   -5.8246
 8PP  C18   C  C1    0  -0.269  -0.6135   0.4608   -4.3302
 8PP  C19   C  C     0   0.115   0.4251   0.6819   -3.5198
 8PP  C20   C  CH3   0  -0.735   1.7960   1.0782   -3.9868
 8PP  C21   C  CH2   0  -0.485   0.2736   0.5294   -2.0294
 8PP  C22   C  CH2   0  -0.491   1.1195  -0.6111   -1.4415
 8PP  C23   C  C1    0  -0.269   1.0000  -0.6679    0.0490
 8PP  C24   C  C     0   0.113   0.4884  -1.6415    0.8073
 8PP  C25   C  CH3   0  -0.737  -0.0660  -2.9314    0.2767
 8PP  C26   C  CH2   0  -0.483   0.4436  -1.4890    2.3046
 8PP  C27   C  CH2   0  -0.492  -0.9814  -1.4823    2.8812
 8PP  C28   C  C1    0  -0.259  -0.9620  -1.3188    4.3683
 8PP  C29   C  C     0   0.102  -1.4450  -0.3104    5.0988
 8PP  C30   C  CH3   0  -0.730  -2.1734   0.8758    4.5383
 8PP  C31   C  CH2   0  -0.483  -1.2617  -0.3051    6.5942
 8PP  C32   C  CH2   0  -0.490  -0.1787   0.6854    7.0550
 8PP  C33   C  C1    0  -0.268  -0.0581   0.7191    8.5461
 8PP  C34   C  C     0   0.113   0.9240   0.2229    9.3038
 8PP  C35   C  CH3   0  -0.734   2.1482  -0.4592    8.7662
 8PP  C36   C  CH2   0  -0.482   0.8427   0.3134   10.8049
 8PP  C37   C  CH2   0  -0.489   0.6539  -1.0492   11.4908
 8PP  C38   C  C1    0  -0.268   0.6476  -0.9086   12.9805
 8PP  C39   C  C     0   0.111  -0.3926  -0.9943   13.8139
 8PP  C40   C  CH2   0  -0.479  -0.2016  -0.7505   15.2876
 8PP  C41   C  CH3   0  -0.733  -1.7994  -1.2980   13.3885
 8PP  C42   C  CH2   0  -0.493  -0.8559   0.5542   15.7719
 8PP  C43   C  C1    0  -0.256  -0.6420   0.7728   17.2375
 8PP  C44   C  C     0   0.081   0.1964   1.6348   17.8195
 8PP  C45   C  CH3   0  -0.706   0.3125   1.7152   19.3145
 8PP  C46   C  CH3   0  -0.720   1.0902   2.5844   17.0783
 8PP  H3    H  HCR6  0   0.251   1.1878   3.1729  -15.7654
 8PP  H4    H  HCR6  0   0.250  -0.8585   3.9506  -16.9033
 8PP  HO    H  HOH1  0   0.468  -0.2658  -0.4762  -13.4290
 8PP  H5    H  HCR6  0   0.254  -2.9534   2.6294  -16.6879
 8PP  H6    H  HCR6  0   0.259  -2.9766   0.5768  -15.3151
 8PP  H71   H  HCH2  0   0.272   2.3435   1.6997  -14.4556
 8PP  H72   H  HCH2  0   0.268   1.9007   0.0389  -14.7585
 8PP  H8    H  H     0   0.246   1.0320   1.6176  -12.2480
 8PP  H101  H  HCH3  0   0.251   2.6134  -1.5026  -13.6757
 8PP  H102  H  HCH3  0   0.249   3.1602  -1.9200  -12.0570
 8PP  H103  H  HCH3  0   0.247   1.5727  -2.4194  -12.5974
 8PP  H111  H  HCH2  0   0.242   1.2230   0.6573  -10.2384
 8PP  H112  H  HCH2  0   0.235   2.4148  -0.6224  -10.0672
 8PP  H121  H  HCH2  0   0.239   0.6297  -2.3289  -10.4949
 8PP  H122  H  HCH2  0   0.232  -0.5485  -1.0438  -10.6701
 8PP  H13   H  H     0   0.223   1.0461  -1.7476   -8.1231
 8PP  H151  H  HCH3  0   0.242  -2.1311  -0.3583   -9.6152
 8PP  H152  H  HCH3  0   0.234  -2.9396  -0.6305   -8.0743
 8PP  H153  H  HCH3  0   0.241  -2.0690   0.8610   -8.3539
 8PP  H161  H  HCH2  0   0.234   0.0899  -1.4736   -6.1173
 8PP  H162  H  HCH2  0   0.225  -1.6619  -1.3589   -6.0604
 8PP  H171  H  HCH2  0   0.234  -1.5014   1.1331   -6.1363
 8PP  H172  H  HCH2  0   0.235   0.2429   1.0187   -6.2257
 8PP  H18   H  H     0   0.220  -1.5527   0.1617   -3.8685
 8PP  H201  H  HCH3  0   0.243   1.8282   1.3604   -5.0372
 8PP  H202  H  HCH3  0   0.234   2.1713   1.9213   -3.4021
 8PP  H203  H  HCH3  0   0.240   2.5101   0.2629   -3.8490
 8PP  H211  H  HCH2  0   0.234  -0.7749   0.3550   -1.7759
 8PP  H212  H  HCH2  0   0.225   0.5640   1.4662   -1.5387
 8PP  H221  H  HCH2  0   0.234   2.1700  -0.4517   -1.7052
 8PP  H222  H  HCH2  0   0.237   0.8233  -1.5508   -1.9113
 8PP  H23   H  H     0   0.220   1.3671   0.2195    0.5616
 8PP  H251  H  HCH3  0   0.234   0.3789  -3.7822    0.7986
 8PP  H252  H  HCH3  0   0.240  -1.1437  -2.9986    0.4426
 8PP  H253  H  HCH3  0   0.244   0.1065  -3.0674   -0.7885
 8PP  H261  H  HCH2  0   0.233   0.9453  -0.5643    2.5994
 8PP  H262  H  HCH2  0   0.225   1.0022  -2.3103    2.7699
 8PP  H271  H  HCH2  0   0.234  -1.4731  -2.4275    2.6316
 8PP  H272  H  HCH2  0   0.236  -1.5611  -0.6963    2.3933
 8PP  H28   H  H     0   0.219  -0.4609  -2.1233    4.9037
 8PP  H301  H  HCH3  0   0.237  -3.2183   0.8691    4.8598
 8PP  H302  H  HCH3  0   0.235  -1.7460   1.8117    4.9039
 8PP  H303  H  HCH3  0   0.241  -2.1635   0.9154    3.4513
 8PP  H311  H  HCH2  0   0.235  -0.9859  -1.3034    6.9419
 8PP  H312  H  HCH2  0   0.226  -2.2078  -0.0506    7.0850
 8PP  H321  H  HCH2  0   0.231  -0.4285   1.6888    6.6966
 8PP  H322  H  HCH2  0   0.236   0.7649   0.4140    6.5782
 8PP  H33   H  H     0   0.220  -0.8992   1.1790    9.0611
 8PP  H351  H  HCH3  0   0.233   3.0487  -0.0550    9.2346
 8PP  H352  H  HCH3  0   0.240   2.1368  -1.5283    8.9902
 8PP  H353  H  HCH3  0   0.243   2.2594  -0.3579    7.6888
 8PP  H361  H  HCH2  0   0.233   0.0148   0.9655   11.0943
 8PP  H362  H  HCH2  0   0.225   1.7574   0.7771   11.1927
 8PP  H371  H  HCH2  0   0.234   1.4691  -1.7191   11.2014
 8PP  H372  H  HCH2  0   0.234  -0.2665  -1.5051   11.1218
 8PP  H38   H  H     0   0.220   1.6154  -0.6654   13.4152
 8PP  H401  H  HCH2  0   0.233   0.8651  -0.7090   15.5216
 8PP  H402  H  HCH2  0   0.225  -0.6175  -1.5887   15.8589
 8PP  H411  H  HCH3  0   0.242  -1.8784  -1.6053   12.3476
 8PP  H412  H  HCH3  0   0.233  -2.2223  -2.0941   14.0058
 8PP  H413  H  HCH3  0   0.240  -2.4473  -0.4280   13.5193
 8PP  H421  H  HCH2  0   0.235  -1.9310   0.5183   15.5727
 8PP  H422  H  HCH2  0   0.233  -0.4612   1.3827   15.1807
 8PP  H43   H  H     0   0.221  -1.2246   0.1237   17.8878
 8PP  H451  H  HCH3  0   0.230   0.0733   2.7202   19.6725
 8PP  H452  H  HCH3  0   0.235  -0.3500   1.0120   19.8184
 8PP  H453  H  HCH3  0   0.230   1.3354   1.5076   19.6397
 8PP  H461  H  HCH3  0   0.238   0.9907   2.5216   15.9968
 8PP  H462  H  HCH3  0   0.234   0.8858   3.6168   17.3731
 8PP  H463  H  HCH3  0   0.235   2.1377   2.3950   17.3265

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
 8PP  C1   C2    aromatic  1.402  0.020  1.402
 8PP  C1   O     single    1.353  0.020  1.353
 8PP  C1   C6    aromatic  1.392  0.020  1.392
 8PP  C2   C3    aromatic  1.392  0.020  1.392
 8PP  C2   C7    single    1.510  0.020  1.510
 8PP  C3   C4    aromatic  1.388  0.020  1.388
 8PP  C3   H3    single    0.930  0.020  1.080
 8PP  C4   C5    aromatic  1.388  0.020  1.388
 8PP  C4   H4    single    0.930  0.020  1.080
 8PP  O    HO    single    0.850  0.020  0.980
 8PP  C5   C6    aromatic  1.386  0.020  1.386
 8PP  C5   H5    single    0.930  0.020  1.080
 8PP  C6   H6    single    0.930  0.020  1.080
 8PP  C7   C8    single    1.503  0.020  1.503
 8PP  C7   H71   single    0.970  0.020  1.090
 8PP  C7   H72   single    0.970  0.020  1.090
 8PP  C8   C9    double    1.340  0.020  1.340
 8PP  C8   H8    single    0.930  0.020  1.080
 8PP  C9   C10   single    1.502  0.020  1.502
 8PP  C9   C11   single    1.505  0.020  1.505
 8PP  C10  H101  single    0.970  0.020  1.090
 8PP  C10  H102  single    0.970  0.020  1.090
 8PP  C10  H103  single    0.970  0.020  1.090
 8PP  C11  C12   single    1.538  0.020  1.538
 8PP  C11  H111  single    0.970  0.020  1.090
 8PP  C11  H112  single    0.970  0.020  1.090
 8PP  C12  C13   single    1.496  0.020  1.496
 8PP  C12  H121  single    0.970  0.020  1.090
 8PP  C12  H122  single    0.970  0.020  1.090
 8PP  C13  C14   double    1.336  0.020  1.336
 8PP  C13  H13   single    0.930  0.020  1.080
 8PP  C14  C15   single    1.501  0.020  1.501
 8PP  C14  C16   single    1.506  0.020  1.506
 8PP  C15  H151  single    0.970  0.020  1.090
 8PP  C15  H152  single    0.970  0.020  1.090
 8PP  C15  H153  single    0.970  0.020  1.090
 8PP  C16  C17   single    1.538  0.020  1.538
 8PP  C16  H161  single    0.970  0.020  1.090
 8PP  C16  H162  single    0.970  0.020  1.090
 8PP  C17  C18   single    1.496  0.020  1.496
 8PP  C17  H171  single    0.970  0.020  1.090
 8PP  C17  H172  single    0.970  0.020  1.090
 8PP  C18  C19   double    1.336  0.020  1.336
 8PP  C18  H18   single    0.930  0.020  1.080
 8PP  C19  C20   single    1.502  0.020  1.502
 8PP  C19  C21   single    1.506  0.020  1.506
 8PP  C20  H201  single    0.970  0.020  1.090
 8PP  C20  H202  single    0.970  0.020  1.090
 8PP  C20  H203  single    0.970  0.020  1.090
 8PP  C21  C22   single    1.537  0.020  1.537
 8PP  C21  H211  single    0.970  0.020  1.090
 8PP  C21  H212  single    0.970  0.020  1.090
 8PP  C22  C23   single    1.496  0.020  1.496
 8PP  C22  H221  single    0.970  0.020  1.090
 8PP  C22  H222  single    0.970  0.020  1.090
 8PP  C23  C24   double    1.336  0.020  1.336
 8PP  C23  H23   single    0.930  0.020  1.080
 8PP  C24  C25   single    1.501  0.020  1.501
 8PP  C24  C26   single    1.506  0.020  1.506
 8PP  C25  H251  single    0.970  0.020  1.090
 8PP  C25  H252  single    0.970  0.020  1.090
 8PP  C25  H253  single    0.970  0.020  1.090
 8PP  C26  C27   single    1.537  0.020  1.537
 8PP  C26  H261  single    0.970  0.020  1.090
 8PP  C26  H262  single    0.970  0.020  1.090
 8PP  C27  C28   single    1.496  0.020  1.496
 8PP  C27  H271  single    0.970  0.020  1.090
 8PP  C27  H272  single    0.970  0.020  1.090
 8PP  C28  C29   double    1.336  0.020  1.336
 8PP  C28  H28   single    0.930  0.020  1.080
 8PP  C29  C30   single    1.501  0.020  1.501
 8PP  C29  C31   single    1.507  0.020  1.507
 8PP  C30  H301  single    0.970  0.020  1.090
 8PP  C30  H302  single    0.970  0.020  1.090
 8PP  C30  H303  single    0.970  0.020  1.090
 8PP  C31  C32   single    1.538  0.020  1.538
 8PP  C31  H311  single    0.970  0.020  1.090
 8PP  C31  H312  single    0.970  0.020  1.090
 8PP  C32  C33   single    1.496  0.020  1.496
 8PP  C32  H321  single    0.970  0.020  1.090
 8PP  C32  H322  single    0.970  0.020  1.090
 8PP  C33  C34   double    1.336  0.020  1.336
 8PP  C33  H33   single    0.930  0.020  1.080
 8PP  C34  C35   single    1.501  0.020  1.501
 8PP  C34  C36   single    1.506  0.020  1.506
 8PP  C35  H351  single    0.970  0.020  1.090
 8PP  C35  H352  single    0.970  0.020  1.090
 8PP  C35  H353  single    0.970  0.020  1.090
 8PP  C36  C37   single    1.537  0.020  1.537
 8PP  C36  H361  single    0.970  0.020  1.090
 8PP  C36  H362  single    0.970  0.020  1.090
 8PP  C37  C38   single    1.496  0.020  1.496
 8PP  C37  H371  single    0.970  0.020  1.090
 8PP  C37  H372  single    0.970  0.020  1.090
 8PP  C38  C39   double    1.336  0.020  1.336
 8PP  C38  H38   single    0.930  0.020  1.080
 8PP  C39  C40   single    1.506  0.020  1.506
 8PP  C39  C41   single    1.501  0.020  1.501
 8PP  C40  C42   single    1.538  0.020  1.538
 8PP  C40  H401  single    0.970  0.020  1.090
 8PP  C40  H402  single    0.970  0.020  1.090
 8PP  C41  H411  single    0.970  0.020  1.090
 8PP  C41  H412  single    0.970  0.020  1.090
 8PP  C41  H413  single    0.970  0.020  1.090
 8PP  C42  C43   single    1.497  0.020  1.497
 8PP  C42  H421  single    0.970  0.020  1.090
 8PP  C42  H422  single    0.970  0.020  1.090
 8PP  C43  C44   double    1.336  0.020  1.336
 8PP  C43  H43   single    0.930  0.020  1.080
 8PP  C44  C45   single    1.502  0.020  1.502
 8PP  C44  C46   single    1.500  0.020  1.500
 8PP  C45  H451  single    0.970  0.020  1.090
 8PP  C45  H452  single    0.970  0.020  1.090
 8PP  C45  H453  single    0.970  0.020  1.090
 8PP  C46  H461  single    0.970  0.020  1.090
 8PP  C46  H462  single    0.970  0.020  1.090
 8PP  C46  H463  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
 8PP  C6    C1   O     117.19  3.000
 8PP  C6    C1   C2    120.38  3.000
 8PP  O     C1   C2    122.43  3.000
 8PP  C7    C2   C3    120.70  3.000
 8PP  C7    C2   C1    121.20  3.000
 8PP  C3    C2   C1    118.08  3.000
 8PP  H3    C3   C4    119.58  3.000
 8PP  H3    C3   C2    118.51  3.000
 8PP  C4    C3   C2    121.90  3.000
 8PP  H4    C4   C5    120.61  3.000
 8PP  H4    C4   C3    120.20  3.000
 8PP  C5    C4   C3    119.19  3.000
 8PP  HO    O    C1    110.13  3.000
 8PP  H5    C5   C6    119.50  3.000
 8PP  H5    C5   C4    120.37  3.000
 8PP  C6    C5   C4    120.14  3.000
 8PP  H6    C6   C5    120.53  3.000
 8PP  H6    C6   C1    119.17  3.000
 8PP  C5    C6   C1    120.30  3.000
 8PP  H72   C7   H71   105.92  3.000
 8PP  H72   C7   C8    111.20  3.000
 8PP  H71   C7   C8    108.98  3.000
 8PP  H72   C7   C2    109.65  3.000
 8PP  H71   C7   C2    108.15  3.000
 8PP  C8    C7   C2    112.66  3.000
 8PP  H8    C8   C9    117.57  3.000
 8PP  H8    C8   C7    114.50  3.000
 8PP  C9    C8   C7    127.93  3.000
 8PP  C11   C9   C10   115.53  3.000
 8PP  C11   C9   C8    119.90  3.000
 8PP  C10   C9   C8    124.57  3.000
 8PP  H103  C10  H102  106.46  3.000
 8PP  H103  C10  H101  107.39  3.000
 8PP  H102  C10  H101  107.61  3.000
 8PP  H103  C10  C9    111.58  3.000
 8PP  H102  C10  C9    109.98  3.000
 8PP  H101  C10  C9    113.49  3.000
 8PP  H112  C11  H111  106.86  3.000
 8PP  H112  C11  C12   108.81  3.000
 8PP  H111  C11  C12   108.66  3.000
 8PP  H112  C11  C9    109.27  3.000
 8PP  H111  C11  C9    109.96  3.000
 8PP  C12   C11  C9    113.07  3.000
 8PP  H122  C12  H121  106.55  3.000
 8PP  H122  C12  C13   111.77  3.000
 8PP  H121  C12  C13   109.17  3.000
 8PP  H122  C12  C11   108.85  3.000
 8PP  H121  C12  C11   109.40  3.000
 8PP  C13   C12  C11   110.99  3.000
 8PP  H13   C13  C14   117.26  3.000
 8PP  H13   C13  C12   114.51  3.000
 8PP  C14   C13  C12   128.17  3.000
 8PP  C16   C14  C15   115.26  3.000
 8PP  C16   C14  C13   120.18  3.000
 8PP  C15   C14  C13   124.56  3.000
 8PP  H153  C15  H152  106.40  3.000
 8PP  H153  C15  H151  107.25  3.000
 8PP  H152  C15  H151  107.77  3.000
 8PP  H153  C15  C14   111.30  3.000
 8PP  H152  C15  C14   110.41  3.000
 8PP  H151  C15  C14   113.39  3.000
 8PP  H162  C16  H161  106.73  3.000
 8PP  H162  C16  C17   108.69  3.000
 8PP  H161  C16  C17   108.58  3.000
 8PP  H162  C16  C14   109.69  3.000
 8PP  H161  C16  C14   110.03  3.000
 8PP  C17   C16  C14   112.92  3.000
 8PP  H172  C17  H171  106.43  3.000
 8PP  H172  C17  C18   111.70  3.000
 8PP  H171  C17  C18   109.02  3.000
 8PP  H172  C17  C16   108.73  3.000
 8PP  H171  C17  C16   109.26  3.000
 8PP  C18   C17  C16   111.56  3.000
 8PP  H18   C18  C19   117.32  3.000
 8PP  H18   C18  C17   114.68  3.000
 8PP  C19   C18  C17   127.96  3.000
 8PP  C21   C19  C20   115.24  3.000
 8PP  C21   C19  C18   120.37  3.000
 8PP  C20   C19  C18   124.39  3.000
 8PP  H203  C20  H202  106.49  3.000
 8PP  H203  C20  H201  107.21  3.000
 8PP  H202  C20  H201  107.84  3.000
 8PP  H203  C20  C19   111.13  3.000
 8PP  H202  C20  C19   110.54  3.000
 8PP  H201  C20  C19   113.31  3.000
 8PP  H212  C21  H211  106.66  3.000
 8PP  H212  C21  C22   108.48  3.000
 8PP  H211  C21  C22   108.72  3.000
 8PP  H212  C21  C19   109.25  3.000
 8PP  H211  C21  C19   110.02  3.000
 8PP  C22   C21  C19   113.48  3.000
 8PP  H222  C22  H221  106.38  3.000
 8PP  H222  C22  C23   111.99  3.000
 8PP  H221  C22  C23   108.79  3.000
 8PP  H222  C22  C21   108.95  3.000
 8PP  H221  C22  C21   109.14  3.000
 8PP  C23   C22  C21   111.43  3.000
 8PP  H23   C23  C24   117.13  3.000
 8PP  H23   C23  C22   114.28  3.000
 8PP  C24   C23  C22   128.58  3.000
 8PP  C26   C24  C25   115.32  3.000
 8PP  C26   C24  C23   120.13  3.000
 8PP  C25   C24  C23   124.55  3.000
 8PP  H253  C25  H252  107.30  3.000
 8PP  H253  C25  H251  107.80  3.000
 8PP  H252  C25  H251  106.33  3.000
 8PP  H253  C25  C24   113.28  3.000
 8PP  H252  C25  C24   111.32  3.000
 8PP  H251  C25  C24   110.48  3.000
 8PP  H262  C26  H261  106.59  3.000
 8PP  H262  C26  C27   108.44  3.000
 8PP  H261  C26  C27   108.71  3.000
 8PP  H262  C26  C24   109.32  3.000
 8PP  H261  C26  C24   109.90  3.000
 8PP  C27   C26  C24   113.64  3.000
 8PP  H272  C27  H271  106.34  3.000
 8PP  H272  C27  C28   111.86  3.000
 8PP  H271  C27  C28   109.08  3.000
 8PP  H272  C27  C26   109.13  3.000
 8PP  H271  C27  C26   109.10  3.000
 8PP  C28   C27  C26   111.18  3.000
 8PP  H28   C28  C29   117.09  3.000
 8PP  H28   C28  C27   114.46  3.000
 8PP  C29   C28  C27   128.42  3.000
 8PP  C31   C29  C30   115.28  3.000
 8PP  C31   C29  C28   120.10  3.000
 8PP  C30   C29  C28   124.62  3.000
 8PP  H303  C30  H302  107.44  3.000
 8PP  H303  C30  H301  107.62  3.000
 8PP  H302  C30  H301  106.31  3.000
 8PP  H303  C30  C29   113.43  3.000
 8PP  H302  C30  C29   111.25  3.000
 8PP  H301  C30  C29   110.45  3.000
 8PP  H312  C31  H311  106.71  3.000
 8PP  H312  C31  C32   108.91  3.000
 8PP  H311  C31  C32   108.38  3.000
 8PP  H312  C31  C29   109.90  3.000
 8PP  H311  C31  C29   110.09  3.000
 8PP  C32   C31  C29   112.66  3.000
 8PP  H322  C32  H321  106.40  3.000
 8PP  H322  C32  C33   111.79  3.000
 8PP  H321  C32  C33   108.91  3.000
 8PP  H322  C32  C31   108.52  3.000
 8PP  H321  C32  C31   109.37  3.000
 8PP  C33   C32  C31   111.70  3.000
 8PP  H33   C33  C34   117.18  3.000
 8PP  H33   C33  C32   114.76  3.000
 8PP  C34   C33  C32   128.03  3.000
 8PP  C36   C34  C35   115.36  3.000
 8PP  C36   C34  C33   120.22  3.000
 8PP  C35   C34  C33   124.42  3.000
 8PP  H353  C35  H352  107.17  3.000
 8PP  H353  C35  H351  107.81  3.000
 8PP  H352  C35  H351  106.42  3.000
 8PP  H353  C35  C34   113.32  3.000
 8PP  H352  C35  C34   111.27  3.000
 8PP  H351  C35  C34   110.53  3.000
 8PP  H362  C36  H361  106.62  3.000
 8PP  H362  C36  C37   108.63  3.000
 8PP  H361  C36  C37   108.52  3.000
 8PP  H362  C36  C34   109.45  3.000
 8PP  H361  C36  C34   109.92  3.000
 8PP  C37   C36  C34   113.46  3.000
 8PP  H372  C37  H371  106.45  3.000
 8PP  H372  C37  C38   111.86  3.000
 8PP  H371  C37  C38   108.90  3.000
 8PP  H372  C37  C36   108.85  3.000
 8PP  H371  C37  C36   109.46  3.000
 8PP  C38   C37  C36   111.19  3.000
 8PP  H38   C38  C39   117.23  3.000
 8PP  H38   C38  C37   114.51  3.000
 8PP  C39   C38  C37   128.20  3.000
 8PP  C41   C39  C40   115.41  3.000
 8PP  C41   C39  C38   124.48  3.000
 8PP  C40   C39  C38   120.10  3.000
 8PP  H402  C40  H401  106.72  3.000
 8PP  H402  C40  C42   108.85  3.000
 8PP  H401  C40  C42   108.39  3.000
 8PP  H402  C40  C39   109.77  3.000
 8PP  H401  C40  C39   109.85  3.000
 8PP  C42   C40  C39   113.05  3.000
 8PP  H413  C41  H412  106.44  3.000
 8PP  H413  C41  H411  107.24  3.000
 8PP  H412  C41  H411  107.85  3.000
 8PP  H413  C41  C39   111.15  3.000
 8PP  H412  C41  C39   110.50  3.000
 8PP  H411  C41  C39   113.35  3.000
 8PP  H422  C42  H421  106.36  3.000
 8PP  H422  C42  C43   111.57  3.000
 8PP  H421  C42  C43   108.87  3.000
 8PP  H422  C42  C40   108.64  3.000
 8PP  H421  C42  C40   109.44  3.000
 8PP  C43   C42  C40   111.80  3.000
 8PP  H43   C43  C44   117.43  3.000
 8PP  H43   C43  C42   114.93  3.000
 8PP  C44   C43  C42   127.61  3.000
 8PP  C46   C44  C45   114.33  3.000
 8PP  C46   C44  C43   124.55  3.000
 8PP  C45   C44  C43   121.12  3.000
 8PP  H453  C45  H452  107.98  3.000
 8PP  H453  C45  H451  106.38  3.000
 8PP  H452  C45  H451  107.98  3.000
 8PP  H453  C45  C44   111.00  3.000
 8PP  H452  C45  C44   112.26  3.000
 8PP  H451  C45  C44   110.99  3.000
 8PP  H463  C46  H462  106.36  3.000
 8PP  H463  C46  H461  107.66  3.000
 8PP  H462  C46  H461  107.79  3.000
 8PP  H463  C46  C44   110.44  3.000
 8PP  H462  C46  C44   110.68  3.000
 8PP  H461  C46  C44   113.59  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
 8PP  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 8PP  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 8PP  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 8PP  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 8PP  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 8PP  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 8PP  CONST_07  O     C1   C2   C3    180.00   0.0  0
 8PP  CONST_08  C7    C2   C3   C4    180.00   0.0  0
 8PP  CONST_09  C5    C6   C1   O     180.00   0.0  0
 8PP  CONST_10  C7    C2   C1   C6    180.00   0.0  0
 8PP  CONST_11  H3    C3   C2   C1    180.00   0.0  0
 8PP  CONST_12  H5    C5   C6   C1    180.00   0.0  0
 8PP  CONST_13  H6    C6   C1   C2    180.00   0.0  0
 8PP  CONST_14  H4    C4   C3   C2    180.00   0.0  0
 8PP  Var_01    C8    C7   C2   C1    -56.60  30.0  2
 8PP  Var_02    C9    C8   C7   C2    127.33  30.0  3
 8PP  Var_03    C10   C9   C8   C7      0.78   0.0  2
 8PP  Var_04    C15   C14  C13  C12     2.28   0.0  2
 8PP  Var_05    C20   C19  C18  C17     1.24   0.0  2
 8PP  Var_06    C25   C24  C23  C22     1.18   0.0  2
 8PP  Var_07    C30   C29  C28  C27     2.42   0.0  2
 8PP  Var_08    C35   C34  C33  C32     1.49   0.0  2
 8PP  Var_09    C40   C39  C38  C37  -176.82   0.0  2
 8PP  Var_10    C45   C44  C43  C42  -178.83   0.0  2
 8PP  Var_11    C12   C11  C9   C8    112.54  30.0  3
 8PP  Var_12    C13   C12  C11  C9    178.20  30.0  3
 8PP  Var_13    C14   C13  C12  C11   109.64  30.0  3
 8PP  Var_14    C17   C16  C14  C13   111.88  30.0  3
 8PP  Var_15    C18   C17  C16  C14   179.32  30.0  3
 8PP  Var_16    C19   C18  C17  C16   108.23  30.0  3
 8PP  Var_17    C22   C21  C19  C18   115.11  30.0  3
 8PP  Var_18    C23   C22  C21  C19   176.50  30.0  3
 8PP  Var_19    C24   C23  C22  C21   116.03  30.0  3
 8PP  Var_20    C27   C26  C24  C23   117.31  30.0  3
 8PP  Var_21    C28   C27  C26  C24  -179.61  30.0  3
 8PP  Var_22    C29   C28  C27  C26   115.90  30.0  3
 8PP  Var_23    C32   C31  C29  C28   104.67  30.0  3
 8PP  Var_24    C33   C32  C31  C29   177.39  30.0  3
 8PP  Var_25    C34   C33  C32  C31   107.53  30.0  3
 8PP  Var_26    C37   C36  C34  C33   111.59  30.0  3
 8PP  Var_27    C38   C37  C36  C34   177.19  30.0  3
 8PP  Var_28    C39   C38  C37  C36   106.44  30.0  3
 8PP  Var_29    C42   C40  C39  C38   110.37  30.0  3
 8PP  Var_30    C43   C42  C40  C39  -179.65  30.0  3
 8PP  Var_31    C44   C43  C42  C40   105.05  30.0  3
 8PP  Var_32    H101  C10  C9   C8     10.46  30.0  3
 8PP  Var_33    H151  C15  C14  C13    11.09  30.0  3
 8PP  Var_34    H201  C20  C19  C18    11.25  30.0  3
 8PP  Var_35    H251  C25  C24  C23   128.86  30.0  3
 8PP  Var_36    H301  C30  C29  C28   113.17  30.0  3
 8PP  Var_37    H351  C35  C34  C33   131.65  30.0  3
 8PP  Var_38    H411  C41  C39  C38     9.41  30.0  3
 8PP  Var_39    H451  C45  C44  C43  -121.14  30.0  3
 8PP  Var_40    H461  C46  C44  C43     0.67  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
 8PP  plan-1  C1   0.020
 8PP  plan-1  C2   0.020
 8PP  plan-1  C3   0.020
 8PP  plan-1  C4   0.020
 8PP  plan-1  O    0.020
 8PP  plan-1  C5   0.020
 8PP  plan-1  C6   0.020
 8PP  plan-1  C7   0.020
 8PP  plan-1  H3   0.020
 8PP  plan-1  H4   0.020
 8PP  plan-1  H5   0.020
 8PP  plan-1  H6   0.020
 8PP  plan-2  C7   0.020
 8PP  plan-2  C8   0.020
 8PP  plan-2  C9   0.020
 8PP  plan-2  C10  0.020
 8PP  plan-2  C11  0.020
 8PP  plan-2  H8   0.020
 8PP  plan-3  C12  0.020
 8PP  plan-3  C13  0.020
 8PP  plan-3  C14  0.020
 8PP  plan-3  C15  0.020
 8PP  plan-3  C16  0.020
 8PP  plan-3  H13  0.020
 8PP  plan-4  C17  0.020
 8PP  plan-4  C18  0.020
 8PP  plan-4  C19  0.020
 8PP  plan-4  C20  0.020
 8PP  plan-4  C21  0.020
 8PP  plan-4  H18  0.020
 8PP  plan-5  C22  0.020
 8PP  plan-5  C23  0.020
 8PP  plan-5  C24  0.020
 8PP  plan-5  C25  0.020
 8PP  plan-5  C26  0.020
 8PP  plan-5  H23  0.020
 8PP  plan-6  C27  0.020
 8PP  plan-6  C28  0.020
 8PP  plan-6  C29  0.020
 8PP  plan-6  C30  0.020
 8PP  plan-6  C31  0.020
 8PP  plan-6  H28  0.020
 8PP  plan-7  C32  0.020
 8PP  plan-7  C33  0.020
 8PP  plan-7  C34  0.020
 8PP  plan-7  C35  0.020
 8PP  plan-7  C36  0.020
 8PP  plan-7  H33  0.020
 8PP  plan-8  C37  0.020
 8PP  plan-8  C38  0.020
 8PP  plan-8  C39  0.020
 8PP  plan-8  C40  0.020
 8PP  plan-8  C41  0.020
 8PP  plan-8  H38  0.020
 8PP  plan-9  C42  0.020
 8PP  plan-9  C43  0.020
 8PP  plan-9  C44  0.020
 8PP  plan-9  C45  0.020
 8PP  plan-9  C46  0.020
 8PP  plan-9  H43  0.020

