# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 08:08:31 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  24  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   0.386  -3.3862  -0.2585  -0.2270
 FA7  O    O  O      0  -0.600  -2.7658  -1.3334  -0.0878
 FA7  C2   C  C1     0  -0.415  -2.6303   1.0440  -0.1218
 FA7  C3   C  C1     0  -0.222  -1.3262   1.2448   0.1244
 FA7  C4   C  C1     0  -0.263  -0.2750   0.2677   0.3514
 FA7  C5   C  C1     0  -0.202   0.9905   0.6355   0.5873
 FA7  C6   C  CH2    0  -0.469   2.1227  -0.3119   0.8106
 FA7  C7   C  CH1    0  -0.227   3.1461  -0.3446  -0.3363
 FA7  C8   C  CH3    0  -0.658   3.7611   1.0256  -0.6019
 FA7  C9   C  CH3    0  -0.653   4.2284  -1.3770  -0.0395
 FA7  OXT  O  OC    -1  -0.619  -4.6104  -0.1393  -0.4504
 FA7  H2   H  H      0   0.213  -3.2356   1.9343  -0.2649
 FA7  H3   H  H      0   0.233  -0.9917   2.2797   0.1621
 FA7  H4   H  H      0   0.246  -0.5400  -0.7812   0.3239
 FA7  H5   H  H      0   0.240   1.2277   1.6972   0.6144
 FA7  H61  H  HCH2   0   0.224   2.6481  -0.0354   1.7325
 FA7  H62  H  HCH2   0   0.234   1.7309  -1.3214   0.9637
 FA7  H7   H  HCH1   0   0.218   2.6147  -0.6599  -1.2412
 FA7  H81  H  HCH3   0   0.228   3.0097   1.7602  -0.8946
 FA7  H82  H  HCH3   0   0.213   4.2690   1.4082   0.2870
 FA7  H83  H  HCH3   0   0.227   4.4973   0.9721  -1.4053
 FA7  H91  H  HCH3   0   0.225   3.8015  -2.3698   0.1145
 FA7  H92  H  HCH3   0   0.226   4.9436  -1.4476  -0.8610
 FA7  H93  H  HCH3   0   0.213   4.7851  -1.1129   0.8629

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    deloc   1.249  0.020  1.249
 FA7  C1  C2   single  1.510  0.020  1.510
 FA7  C1  OXT  deloc   1.250  0.020  1.250
 FA7  C2  C3   double  1.342  0.020  1.342
 FA7  C3  C4   single  1.453  0.020  1.453
 FA7  C4  C5   double  1.339  0.020  1.339
 FA7  C5  C6   single  1.493  0.020  1.493
 FA7  C6  C7   single  1.538  0.020  1.538
 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

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   114.87  3.000
 FA7  OXT  C1  O    126.05  3.000
 FA7  C2   C1  O    119.08  3.000
 FA7  H2   C2  C3   116.29  3.000
 FA7  H2   C2  C1   114.78  3.000
 FA7  C3   C2  C1   128.93  3.000
 FA7  H3   C3  C4   114.32  3.000
 FA7  H3   C3  C2   116.57  3.000
 FA7  C4   C3  C2   129.12  3.000
 FA7  H4   C4  C5   120.14  3.000
 FA7  H4   C4  C3   118.08  3.000
 FA7  C5   C4  C3   121.78  3.000
 FA7  H5   C5  C6   116.75  3.000
 FA7  H5   C5  C4   118.58  3.000
 FA7  C6   C5  C4   124.67  3.000
 FA7  H62  C6  H61  106.66  3.000
 FA7  H62  C6  C7   108.86  3.000
 FA7  H61  C6  C7   108.27  3.000
 FA7  H62  C6  C5   109.57  3.000
 FA7  H61  C6  C5   109.21  3.000
 FA7  C7   C6  C5   113.99  3.000
 FA7  H7   C7  C9   108.06  3.000
 FA7  H7   C7  C8   108.08  3.000
 FA7  C9   C7  C8   110.85  3.000
 FA7  H7   C7  C6   107.42  3.000
 FA7  C9   C7  C6   109.98  3.000
 FA7  C8   C7  C6   112.29  3.000
 FA7  H83  C8  H82  107.60  3.000
 FA7  H83  C8  H81  107.47  3.000
 FA7  H82  C8  H81  107.62  3.000
 FA7  H83  C8  C7   110.87  3.000
 FA7  H82  C8  C7   111.12  3.000
 FA7  H81  C8  C7   111.96  3.000
 FA7  H93  C9  H92  107.66  3.000
 FA7  H93  C9  H91  107.61  3.000
 FA7  H92  C9  H91  107.68  3.000
 FA7  H93  C9  C7   111.02  3.000
 FA7  H92  C9  C7   111.25  3.000
 FA7  H91  C9  C7   111.44  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  Var_01  C4   C3  C2  C1     0.37   0.0  2
 FA7  Var_02  C6   C5  C4  C3  -179.15   0.0  2
 FA7  Var_03  C3   C2  C1  O     -0.77  30.0  2
 FA7  Var_04  C5   C4  C3  C2  -179.94  30.0  2
 FA7  Var_05  C7   C6  C5  C4   110.30  30.0  3
 FA7  Var_06  C8   C7  C6  C5    58.27  30.0  3
 FA7  Var_07  H81  C8  C7  C6   -61.12  30.0  3
 FA7  Var_08  H91  C9  C7  C6    57.40  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-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

