# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:10:28 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (2Z,4E)-7-methylocta-2,4-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C\C=C\C=C/C(O)=O
#
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
 FA7  FA7  '(2Z,4E)-7-methylocta-2,4-dienoic acid'  ligand  25  11  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FA7
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
 FA7  C1   C  C     0   0.518  -3.2856  -0.3135  -0.1842
 FA7  O    O  O     0  -0.457  -2.7702  -1.4039  -0.0713
 FA7  C2   C  C1    0  -0.400  -2.6179   0.9866  -0.0676
 FA7  C3   C  C1    0  -0.177  -1.3106   1.1784   0.1851
 FA7  C4   C  C1    0  -0.266  -0.2575   0.2119   0.4031
 FA7  C5   C  C1    0  -0.179   1.0020   0.6158   0.6235
 FA7  C6   C  CH2   0  -0.475   2.1591  -0.2971   0.8397
 FA7  C7   C  CH1   0  -0.231   3.1369  -0.3466  -0.3478
 FA7  C8   C  CH3   0  -0.659   3.6844   1.0307  -0.7064
 FA7  C9   C  CH3   0  -0.652   4.2699  -1.3200  -0.0410
 FA7  OXT  O  OH1   0  -0.606  -4.5853  -0.1621  -0.4431
 FA7  H2   H  H     0   0.271  -3.2431   1.8596  -0.2040
 FA7  H3   H  H     0   0.267  -0.9897   2.2150   0.2331
 FA7  H4   H  H     0   0.262  -0.4880  -0.8448   0.3864
 FA7  H5   H  H     0   0.260   1.2083   1.6834   0.6377
 FA7  H61  H  HCH2  0   0.235   2.7103   0.0341   1.7270
 FA7  H62  H  HCH2  0   0.242   1.7989  -1.3082   1.0459
 FA7  H7   H  HCH1  0   0.224   2.5829  -0.7300  -1.2115
 FA7  H81  H  HCH3  0   0.229   2.8957   1.7181  -1.0155
 FA7  H82  H  HCH3  0   0.216   4.2036   1.4817   0.1428
 FA7  H83  H  HCH3  0   0.230   4.3968   0.9605  -1.5296
 FA7  H91  H  HCH3  0   0.227   3.8902  -2.3205   0.1735
 FA7  H92  H  HCH3  0   0.228   4.9576  -1.4007  -0.8845
 FA7  H93  H  HCH3  0   0.215   4.8457  -0.9896   0.8265
 FA7  HXT  H  HOH1  0   0.479  -5.0042  -1.0309  -0.5292

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
 FA7  C1   O    double  1.211  0.020  1.211
 FA7  C1   C2   single  1.466  0.020  1.466
 FA7  C1   OXT  single  1.334  0.020  1.334
 FA7  C2   C3   double  1.345  0.020  1.345
 FA7  C3   C4   single  1.446  0.020  1.446
 FA7  C4   C5   double  1.341  0.020  1.341
 FA7  C5   C6   single  1.490  0.020  1.490
 FA7  C6   C7   single  1.539  0.020  1.539
 FA7  C7   C8   single  1.525  0.020  1.525
 FA7  C7   C9   single  1.525  0.020  1.525
 FA7  C2   H2   single  0.930  0.020  1.080
 FA7  C3   H3   single  0.930  0.020  1.080
 FA7  C4   H4   single  0.930  0.020  1.080
 FA7  C5   H5   single  0.930  0.020  1.080
 FA7  C6   H61  single  0.970  0.020  1.090
 FA7  C6   H62  single  0.970  0.020  1.090
 FA7  C7   H7   single  0.970  0.020  1.090
 FA7  C8   H81  single  0.970  0.020  1.090
 FA7  C8   H82  single  0.970  0.020  1.090
 FA7  C8   H83  single  0.970  0.020  1.090
 FA7  C9   H91  single  0.970  0.020  1.090
 FA7  C9   H92  single  0.970  0.020  1.090
 FA7  C9   H93  single  0.970  0.020  1.090
 FA7  OXT  HXT  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
 FA7  OXT  C1   C2   111.01  3.000
 FA7  OXT  C1   O    122.33  3.000
 FA7  C2   C1   O    126.66  3.000
 FA7  H2   C2   C3   118.03  3.000
 FA7  H2   C2   C1   116.24  3.000
 FA7  C3   C2   C1   125.73  3.000
 FA7  H3   C3   C4   114.59  3.000
 FA7  H3   C3   C2   115.56  3.000
 FA7  C4   C3   C2   129.85  3.000
 FA7  H4   C4   C5   119.79  3.000
 FA7  H4   C4   C3   119.70  3.000
 FA7  C5   C4   C3   120.51  3.000
 FA7  H5   C5   C6   116.90  3.000
 FA7  H5   C5   C4   118.43  3.000
 FA7  C6   C5   C4   124.67  3.000
 FA7  H62  C6   H61  107.02  3.000
 FA7  H62  C6   C7   108.97  3.000
 FA7  H61  C6   C7   108.35  3.000
 FA7  H62  C6   C5   109.77  3.000
 FA7  H61  C6   C5   108.85  3.000
 FA7  C7   C6   C5   113.65  3.000
 FA7  H7   C7   C9   108.12  3.000
 FA7  H7   C7   C8   108.19  3.000
 FA7  C9   C7   C8   110.92  3.000
 FA7  H7   C7   C6   107.36  3.000
 FA7  C9   C7   C6   109.72  3.000
 FA7  C8   C7   C6   112.37  3.000
 FA7  H83  C8   H82  107.62  3.000
 FA7  H83  C8   H81  107.39  3.000
 FA7  H82  C8   H81  107.67  3.000
 FA7  H83  C8   C7   110.72  3.000
 FA7  H82  C8   C7   111.14  3.000
 FA7  H81  C8   C7   112.10  3.000
 FA7  H93  C9   H92  107.70  3.000
 FA7  H93  C9   H91  107.73  3.000
 FA7  H92  C9   H91  107.66  3.000
 FA7  H93  C9   C7   111.00  3.000
 FA7  H92  C9   C7   111.09  3.000
 FA7  H91  C9   C7   111.48  3.000
 FA7  HXT  OXT  C1   109.69  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
 FA7  CONST_01  HXT  OXT  C1  O      0.00   0.0  0
 FA7  Var_01    C4   C3   C2  C1    -0.15   0.0  2
 FA7  Var_02    C6   C5   C4  C3  -179.11   0.0  2
 FA7  Var_03    C3   C2   C1  O      0.07  30.0  2
 FA7  Var_04    C5   C4   C3  C2   179.02  30.0  2
 FA7  Var_05    C7   C6   C5  C4   107.94  30.0  3
 FA7  Var_06    C8   C7   C6  C5    57.00  30.0  3
 FA7  Var_07    H81  C8   C7  C6   -61.86  30.0  3
 FA7  Var_08    H91  C9   C7  C6    57.81  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
 FA7  plan-1  C1   0.020
 FA7  plan-1  O    0.020
 FA7  plan-1  C2   0.020
 FA7  plan-1  OXT  0.020
 FA7  plan-1  HXT  0.020
 FA7  plan-2  C1   0.020
 FA7  plan-2  C2   0.020
 FA7  plan-2  C3   0.020
 FA7  plan-2  C4   0.020
 FA7  plan-2  H2   0.020
 FA7  plan-2  H3   0.020
 FA7  plan-3  C3   0.020
 FA7  plan-3  C4   0.020
 FA7  plan-3  C5   0.020
 FA7  plan-3  C6   0.020
 FA7  plan-3  H4   0.020
 FA7  plan-3  H5   0.020

