# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 23:28:56 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 3-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC\C=C/C\C=C/CCCCCCCc1cccc(O)c1O
#
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
 6F8  6F8  3-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,2-diol  ligand  55  23  .  2021-08-05  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6F8
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
 6F8  CAA  C  CH3   0  -0.664  -10.0602   2.9397   1.1391
 6F8  CAK  C  CH2   0  -0.418   -9.3493   2.2243  -0.0008
 6F8  CAM  C  CH2   0  -0.483   -8.8293   0.8443   0.4071
 6F8  CAF  C  C1    0  -0.213   -8.1906   0.1199  -0.7361
 6F8  CAD  C  C1    0  -0.204   -6.9004  -0.1747  -0.8884
 6F8  CAL  C  CH2   0  -0.578   -5.7802   0.1139   0.0703
 6F8  CAE  C  C1    0  -0.209   -5.2814  -1.1591   0.6927
 6F8  CAG  C  C1    0  -0.210   -4.1249  -1.7765   0.4576
 6F8  CAN  C  CH2   0  -0.488   -3.0203  -1.3478  -0.4558
 6F8  CAO  C  CH2   0  -0.415   -1.7082  -1.1141   0.2951
 6F8  CAP  C  CH2   0  -0.413   -0.5210  -0.9114  -0.6363
 6F8  CAQ  C  CH2   0  -0.414    0.7872  -0.6479   0.0994
 6F8  CAR  C  CH2   0  -0.416    1.9831  -0.5597  -0.8403
 6F8  CAS  C  CH2   0  -0.404    3.2836  -0.1993  -0.1342
 6F8  CAT  C  CH2   0  -0.556    4.4755  -0.1723  -1.0960
 6F8  CAW  C  CR6   0   0.051    5.7424   0.3286  -0.4573
 6F8  CAJ  C  CR16  0  -0.344    6.1572   1.6457  -0.6557
 6F8  CAH  C  CR16  0  -0.255    7.2977   2.1362  -0.0422
 6F8  CAI  C  CR16  0  -0.362    8.0555   1.3128   0.7801
 6F8  CAU  C  CR6   0   0.305    7.6667  -0.0018   0.9866
 6F8  OAB  O  OH1   0  -0.638    8.4199  -0.7905   1.7842
 6F8  CAV  C  CR6   0   0.187    6.5056  -0.4885   0.3724
 6F8  OAC  O  OH1   0  -0.643    6.1984  -1.7807   0.6586
 6F8  H1   H  HCH3  0   0.229  -10.4038   3.9294   0.8368
 6F8  H2   H  HCH3  0   0.218  -10.9325   2.3752   1.4739
 6F8  H3   H  HCH3  0   0.218   -9.4006   3.0663   1.9995
 6F8  H4   H  HCH2  0   0.217  -10.0305   2.1189  -0.8501
 6F8  H5   H  HCH2  0   0.218   -8.5105   2.8295  -0.3559
 6F8  H6   H  HCH2  0   0.228   -8.1345   0.9523   1.2429
 6F8  H7   H  HCH2  0   0.228   -9.6692   0.2494   0.7826
 6F8  H8   H  H     0   0.231   -8.8677  -0.1729  -1.5348
 6F8  H9   H  H     0   0.234   -6.6020  -0.7066  -1.7876
 6F8  H10  H  HCH2  0   0.251   -4.9754   0.6250  -0.4627
 6F8  H11  H  HCH2  0   0.250   -6.1092   0.7936   0.8597
 6F8  H12  H  H     0   0.234   -5.9727  -1.6261   1.3886
 6F8  H13  H  H     0   0.230   -3.9372  -2.7034   0.9944
 6F8  H14  H  HCH2  0   0.229   -2.8602  -2.1344  -1.2021
 6F8  H15  H  HCH2  0   0.231   -3.2904  -0.4478  -1.0127
 6F8  H16  H  HCH2  0   0.217   -1.8193  -0.2480   0.9556
 6F8  H17  H  HCH2  0   0.213   -1.5093  -1.9699   0.9493
 6F8  H18  H  HCH2  0   0.209   -0.4091  -1.7991  -1.2693
 6F8  H19  H  HCH2  0   0.210   -0.7235  -0.0787  -1.3187
 6F8  H20  H  HCH2  0   0.210    0.7017   0.2813   0.6736
 6F8  H21  H  HCH2  0   0.210    0.9597  -1.4432   0.8327
 6F8  H22  H  HCH2  0   0.213    2.1006  -1.5157  -1.3625
 6F8  H23  H  HCH2  0   0.213    1.7828   0.1872  -1.6161
 6F8  H24  H  HCH2  0   0.226    3.1856   0.7844   0.3345
 6F8  H25  H  HCH2  0   0.216    3.4699  -0.9082   0.6781
 6F8  H26  H  HCH2  0   0.237    4.6146  -1.1668  -1.5375
 6F8  H27  H  HCH2  0   0.258    4.2304   0.4804  -1.9372
 6F8  H28  H  HCR6  0   0.246    5.5712   2.2866  -1.3029
 6F8  H29  H  HCR6  0   0.250    7.6047   3.1610  -0.2044
 6F8  H30  H  HCR6  0   0.260    8.9539   1.6810   1.2598
 6F8  H31  H  HOH1  0   0.470    8.0669  -1.6879   1.7952
 6F8  H32  H  HOH1  0   0.481    5.5238  -2.1240   0.0636

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
 6F8  OAB  CAU  single    1.351  0.020  1.351
 6F8  CAU  CAI  aromatic  1.386  0.020  1.386
 6F8  CAU  CAV  aromatic  1.401  0.020  1.401
 6F8  CAI  CAH  aromatic  1.389  0.020  1.389
 6F8  OAC  CAV  single    1.359  0.020  1.359
 6F8  CAV  CAW  aromatic  1.392  0.020  1.392
 6F8  CAH  CAJ  aromatic  1.385  0.020  1.385
 6F8  CAW  CAJ  aromatic  1.395  0.020  1.395
 6F8  CAW  CAT  single    1.505  0.020  1.505
 6F8  CAS  CAT  single    1.532  0.020  1.532
 6F8  CAS  CAR  single    1.523  0.020  1.523
 6F8  CAR  CAQ  single    1.524  0.020  1.524
 6F8  CAQ  CAP  single    1.524  0.020  1.524
 6F8  CAP  CAO  single    1.523  0.020  1.523
 6F8  CAN  CAO  single    1.530  0.020  1.530
 6F8  CAN  CAG  single    1.496  0.020  1.496
 6F8  CAG  CAE  double    1.332  0.020  1.332
 6F8  CAL  CAE  single    1.502  0.020  1.502
 6F8  CAL  CAD  single    1.502  0.020  1.502
 6F8  CAA  CAK  single    1.522  0.020  1.522
 6F8  CAM  CAK  single    1.530  0.020  1.530
 6F8  CAM  CAF  single    1.497  0.020  1.497
 6F8  CAD  CAF  double    1.332  0.020  1.332
 6F8  CAA  H1   single    0.970  0.020  1.090
 6F8  CAA  H2   single    0.970  0.020  1.090
 6F8  CAA  H3   single    0.970  0.020  1.090
 6F8  CAK  H4   single    0.970  0.020  1.090
 6F8  CAK  H5   single    0.970  0.020  1.090
 6F8  CAM  H6   single    0.970  0.020  1.090
 6F8  CAM  H7   single    0.970  0.020  1.090
 6F8  CAF  H8   single    0.930  0.020  1.080
 6F8  CAD  H9   single    0.930  0.020  1.080
 6F8  CAL  H10  single    0.970  0.020  1.090
 6F8  CAL  H11  single    0.970  0.020  1.090
 6F8  CAE  H12  single    0.930  0.020  1.080
 6F8  CAG  H13  single    0.930  0.020  1.080
 6F8  CAN  H14  single    0.970  0.020  1.090
 6F8  CAN  H15  single    0.970  0.020  1.090
 6F8  CAO  H16  single    0.970  0.020  1.090
 6F8  CAO  H17  single    0.970  0.020  1.090
 6F8  CAP  H18  single    0.970  0.020  1.090
 6F8  CAP  H19  single    0.970  0.020  1.090
 6F8  CAQ  H20  single    0.970  0.020  1.090
 6F8  CAQ  H21  single    0.970  0.020  1.090
 6F8  CAR  H22  single    0.970  0.020  1.090
 6F8  CAR  H23  single    0.970  0.020  1.090
 6F8  CAS  H24  single    0.970  0.020  1.090
 6F8  CAS  H25  single    0.970  0.020  1.090
 6F8  CAT  H26  single    0.970  0.020  1.090
 6F8  CAT  H27  single    0.970  0.020  1.090
 6F8  CAJ  H28  single    0.930  0.020  1.080
 6F8  CAH  H29  single    0.930  0.020  1.080
 6F8  CAI  H30  single    0.930  0.020  1.080
 6F8  OAB  H31  single    0.850  0.020  0.980
 6F8  OAC  H32  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
 6F8  H3   CAA  H2   107.52  3.000
 6F8  H3   CAA  H1   107.68  3.000
 6F8  H2   CAA  H1   107.61  3.000
 6F8  H3   CAA  CAK  111.26  3.000
 6F8  H2   CAA  CAK  111.10  3.000
 6F8  H1   CAA  CAK  111.48  3.000
 6F8  H5   CAK  H4   106.20  3.000
 6F8  H5   CAK  CAM  108.97  3.000
 6F8  H4   CAK  CAM  109.37  3.000
 6F8  H5   CAK  CAA  109.96  3.000
 6F8  H4   CAK  CAA  109.63  3.000
 6F8  CAM  CAK  CAA  112.52  3.000
 6F8  H7   CAM  H6   106.20  3.000
 6F8  H7   CAM  CAF  109.03  3.000
 6F8  H6   CAM  CAF  111.16  3.000
 6F8  H7   CAM  CAK  108.70  3.000
 6F8  H6   CAM  CAK  109.33  3.000
 6F8  CAF  CAM  CAK  112.21  3.000
 6F8  H8   CAF  CAD  117.36  3.000
 6F8  H8   CAF  CAM  115.20  3.000
 6F8  CAD  CAF  CAM  127.43  3.000
 6F8  H9   CAD  CAL  114.67  3.000
 6F8  H9   CAD  CAF  117.96  3.000
 6F8  CAL  CAD  CAF  127.35  3.000
 6F8  H11  CAL  H10  106.47  3.000
 6F8  H11  CAL  CAE  109.13  3.000
 6F8  H10  CAL  CAE  110.73  3.000
 6F8  H11  CAL  CAD  110.86  3.000
 6F8  H10  CAL  CAD  109.14  3.000
 6F8  CAE  CAL  CAD  110.44  3.000
 6F8  H12  CAE  CAG  117.80  3.000
 6F8  H12  CAE  CAL  114.73  3.000
 6F8  CAG  CAE  CAL  127.44  3.000
 6F8  H13  CAG  CAN  114.72  3.000
 6F8  H13  CAG  CAE  117.25  3.000
 6F8  CAN  CAG  CAE  128.03  3.000
 6F8  H15  CAN  H14  106.28  3.000
 6F8  H15  CAN  CAO  109.66  3.000
 6F8  H14  CAN  CAO  108.57  3.000
 6F8  H15  CAN  CAG  111.40  3.000
 6F8  H14  CAN  CAG  108.54  3.000
 6F8  CAO  CAN  CAG  112.17  3.000
 6F8  H17  CAO  H16  106.03  3.000
 6F8  H17  CAO  CAP  109.13  3.000
 6F8  H16  CAO  CAP  110.05  3.000
 6F8  H17  CAO  CAN  109.25  3.000
 6F8  H16  CAO  CAN  109.27  3.000
 6F8  CAP  CAO  CAN  112.88  3.000
 6F8  H19  CAP  H18  105.95  3.000
 6F8  H19  CAP  CAQ  109.14  3.000
 6F8  H18  CAP  CAQ  109.35  3.000
 6F8  H19  CAP  CAO  109.76  3.000
 6F8  H18  CAP  CAO  108.98  3.000
 6F8  CAQ  CAP  CAO  113.39  3.000
 6F8  H21  CAQ  H20  106.10  3.000
 6F8  H21  CAQ  CAR  109.35  3.000
 6F8  H20  CAQ  CAR  109.60  3.000
 6F8  H21  CAQ  CAP  109.43  3.000
 6F8  H20  CAQ  CAP  109.44  3.000
 6F8  CAR  CAQ  CAP  112.71  3.000
 6F8  H23  CAR  H22  106.09  3.000
 6F8  H23  CAR  CAS  108.85  3.000
 6F8  H22  CAR  CAS  109.63  3.000
 6F8  H23  CAR  CAQ  109.44  3.000
 6F8  H22  CAR  CAQ  109.13  3.000
 6F8  CAS  CAR  CAQ  113.45  3.000
 6F8  H25  CAS  H24  106.25  3.000
 6F8  H25  CAS  CAT  110.19  3.000
 6F8  H24  CAS  CAT  108.84  3.000
 6F8  H25  CAS  CAR  109.65  3.000
 6F8  H24  CAS  CAR  109.57  3.000
 6F8  CAT  CAS  CAR  112.17  3.000
 6F8  H27  CAT  H26  105.08  3.000
 6F8  H27  CAT  CAW  108.47  3.000
 6F8  H26  CAT  CAW  111.45  3.000
 6F8  H27  CAT  CAS  108.63  3.000
 6F8  H26  CAT  CAS  109.60  3.000
 6F8  CAW  CAT  CAS  113.24  3.000
 6F8  CAV  CAW  CAJ  118.41  3.000
 6F8  CAJ  CAW  CAT  120.28  3.000
 6F8  CAV  CAW  CAT  121.28  3.000
 6F8  H28  CAJ  CAH  120.05  3.000
 6F8  H28  CAJ  CAW  118.87  3.000
 6F8  CAH  CAJ  CAW  121.08  3.000
 6F8  H29  CAH  CAI  119.70  3.000
 6F8  H29  CAH  CAJ  120.18  3.000
 6F8  CAI  CAH  CAJ  120.12  3.000
 6F8  H30  CAI  CAU  119.28  3.000
 6F8  H30  CAI  CAH  120.89  3.000
 6F8  CAU  CAI  CAH  119.83  3.000
 6F8  CAV  CAU  OAB  121.20  3.000
 6F8  CAV  CAU  CAI  119.78  3.000
 6F8  OAB  CAU  CAI  119.02  3.000
 6F8  H31  OAB  CAU  110.23  3.000
 6F8  OAC  CAV  CAU  115.18  3.000
 6F8  OAC  CAV  CAW  124.04  3.000
 6F8  CAU  CAV  CAW  120.78  3.000
 6F8  H32  OAC  CAV  111.55  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
 6F8  CONST_01  CAI  CAU  CAV  CAW    0.00   0.0  0
 6F8  CONST_02  CAI  CAH  CAJ  CAW    0.00   0.0  0
 6F8  CONST_03  CAU  CAI  CAH  CAJ    0.00   0.0  0
 6F8  CONST_04  CAU  CAV  CAW  CAJ    0.00   0.0  0
 6F8  CONST_05  CAV  CAU  CAI  CAH    0.00   0.0  0
 6F8  CONST_06  CAV  CAW  CAJ  CAH    0.00   0.0  0
 6F8  CONST_07  CAU  CAV  CAW  CAT  180.00   0.0  0
 6F8  CONST_08  CAH  CAJ  CAW  CAT  180.00   0.0  0
 6F8  CONST_09  OAB  CAU  CAV  CAW  180.00   0.0  0
 6F8  CONST_10  OAC  CAV  CAW  CAJ  180.00   0.0  0
 6F8  CONST_11  OAB  CAU  CAI  CAH  180.00   0.0  0
 6F8  CONST_12  OAC  CAV  CAU  CAI  180.00   0.0  0
 6F8  CONST_13  H29  CAH  CAJ  CAW  180.00   0.0  0
 6F8  CONST_14  H30  CAI  CAH  CAJ  180.00   0.0  0
 6F8  CONST_15  H28  CAJ  CAH  CAI  180.00   0.0  0
 6F8  Var_01    CAV  CAW  CAT  CAS   78.03  30.0  3
 6F8  Var_02    CAW  CAT  CAS  CAR  173.61  30.0  3
 6F8  Var_03    CAL  CAD  CAF  CAM    1.95   0.0  2
 6F8  Var_04    CAN  CAG  CAE  CAL    1.54   0.0  2
 6F8  Var_05    CAF  CAM  CAK  CAA  177.21  30.0  1
 6F8  Var_06    CAD  CAF  CAM  CAK  111.41  30.0  3
 6F8  Var_07    CAE  CAL  CAD  CAF  109.59  30.0  1
 6F8  Var_08    CAG  CAE  CAL  CAD  108.29  30.0  3
 6F8  Var_09    CAO  CAN  CAG  CAE  119.11  30.0  2
 6F8  Var_10    CAP  CAO  CAN  CAG  170.16  30.0  3
 6F8  Var_11    CAQ  CAP  CAO  CAN  178.76  30.0  2
 6F8  Var_12    CAR  CAQ  CAP  CAO  175.35  30.0  2
 6F8  Var_13    CAS  CAR  CAQ  CAP  175.93  30.0  1
 6F8  Var_14    CAT  CAS  CAR  CAQ  177.77  30.0  2
 6F8  Var_15    H1   CAA  CAK  CAM  178.72  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
 6F8  plan-1  CAT  0.020
 6F8  plan-1  CAW  0.020
 6F8  plan-1  CAJ  0.020
 6F8  plan-1  CAH  0.020
 6F8  plan-1  CAI  0.020
 6F8  plan-1  CAU  0.020
 6F8  plan-1  OAB  0.020
 6F8  plan-1  CAV  0.020
 6F8  plan-1  OAC  0.020
 6F8  plan-1  H28  0.020
 6F8  plan-1  H29  0.020
 6F8  plan-1  H30  0.020
 6F8  plan-2  CAL  0.020
 6F8  plan-2  CAE  0.020
 6F8  plan-2  CAG  0.020
 6F8  plan-2  CAN  0.020
 6F8  plan-2  H12  0.020
 6F8  plan-2  H13  0.020
 6F8  plan-3  CAM  0.020
 6F8  plan-3  CAF  0.020
 6F8  plan-3  CAD  0.020
 6F8  plan-3  CAL  0.020
 6F8  plan-3  H8   0.020
 6F8  plan-3  H9   0.020

