# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:13:30 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: (2E,4E)-hepta-2,4-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC/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
 R0M  R0M  '(2E,4E)-hepta-2,4-dienoic acid'  ligand  18  9  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_R0M
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
 R0M  C5  C  C1     0  -0.205   0.2550   0.1188  -0.1369
 R0M  C6  C  C1     0  -0.438   1.3822  -0.5761   0.0526
 R0M  C2  C  CH2    0  -0.484  -3.5724  -0.3153  -0.3892
 R0M  C4  C  C1     0  -0.244  -1.0727  -0.4643  -0.1678
 R0M  C1  C  CH3    0  -0.659  -4.4593   0.2836   0.7018
 R0M  C3  C  C1     0  -0.209  -2.1894   0.2457  -0.3610
 R0M  C7  C  C      0   0.391   2.7554   0.0464   0.0853
 R0M  O1  O  O      0  -0.606   2.8418   1.2771  -0.1050
 R0M  O2  O  OC    -1  -0.621   3.7015  -0.7402   0.3052
 R0M  H1  H  H      0   0.235   0.3224   1.1946  -0.2777
 R0M  H2  H  H      0   0.220   1.3228  -1.6524   0.1961
 R0M  H3  H  HCH2   0   0.233  -3.5378  -1.4029  -0.2893
 R0M  H4  H  HCH2   0   0.235  -4.0247  -0.1049  -1.3638
 R0M  H5  H  H      0   0.236  -1.1466  -1.5405  -0.0277
 R0M  H6  H  HCH3   0   0.224  -4.0796   0.0404   1.6945
 R0M  H7  H  HCH3   0   0.223  -4.5047   1.3706   0.6199
 R0M  H8  H  HCH3   0   0.231  -5.4784  -0.0973   0.6295
 R0M  H9  H  H      0   0.238  -2.1060   1.3225  -0.4973

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
 R0M  C7  O1  deloc   1.248  0.020  1.248
 R0M  C7  C6  single  1.508  0.020  1.508
 R0M  C6  C5  double  1.338  0.020  1.338
 R0M  C5  C4  single  1.450  0.020  1.450
 R0M  C4  C3  double  1.337  0.020  1.337
 R0M  C3  C2  single  1.493  0.020  1.493
 R0M  C1  C2  single  1.528  0.020  1.528
 R0M  C7  O2  deloc   1.250  0.020  1.250
 R0M  C5  H1  single  0.930  0.020  1.080
 R0M  C6  H2  single  0.930  0.020  1.080
 R0M  C2  H3  single  0.970  0.020  1.090
 R0M  C2  H4  single  0.970  0.020  1.090
 R0M  C4  H5  single  0.930  0.020  1.080
 R0M  C1  H6  single  0.970  0.020  1.090
 R0M  C1  H7  single  0.970  0.020  1.090
 R0M  C1  H8  single  0.970  0.020  1.090
 R0M  C3  H9  single  0.930  0.020  1.080

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
 R0M  H1  C5  C4  116.87  3.000
 R0M  H1  C5  C6  118.70  3.000
 R0M  C4  C5  C6  124.44  3.000
 R0M  H2  C6  C7  117.09  3.000
 R0M  H2  C6  C5  119.13  3.000
 R0M  C7  C6  C5  123.78  3.000
 R0M  H4  C2  H3  106.60  3.000
 R0M  H4  C2  C3  109.11  3.000
 R0M  H3  C2  C3  110.06  3.000
 R0M  H4  C2  C1  108.69  3.000
 R0M  H3  C2  C1  110.07  3.000
 R0M  C3  C2  C1  112.14  3.000
 R0M  H5  C4  C3  119.15  3.000
 R0M  H5  C4  C5  117.21  3.000
 R0M  C3  C4  C5  123.64  3.000
 R0M  H8  C1  H7  107.71  3.000
 R0M  H8  C1  H6  107.94  3.000
 R0M  H7  C1  H6  107.76  3.000
 R0M  H8  C1  C2  110.99  3.000
 R0M  H7  C1  C2  111.16  3.000
 R0M  H6  C1  C2  111.13  3.000
 R0M  H9  C3  C4  118.64  3.000
 R0M  H9  C3  C2  116.13  3.000
 R0M  C4  C3  C2  125.23  3.000
 R0M  O2  C7  O1  126.51  3.000
 R0M  O2  C7  C6  115.68  3.000
 R0M  O1  C7  C6  117.82  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
 R0M  Var_01  C2  C3  C4  C5  -179.51   0.0  2
 R0M  Var_02  C7  C6  C5  C4  -179.85   0.0  2
 R0M  Var_03  O1  C7  C6  C5    -1.62  30.0  2
 R0M  Var_04  C3  C4  C5  C6  -179.88  30.0  2
 R0M  Var_05  C1  C2  C3  C4   119.46  30.0  3
 R0M  Var_06  H6  C1  C2  C3   -63.02  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
 R0M  plan-1  C6  0.020
 R0M  plan-1  C7  0.020
 R0M  plan-1  O1  0.020
 R0M  plan-1  O2  0.020
 R0M  plan-2  C5  0.020
 R0M  plan-2  C6  0.020
 R0M  plan-2  C4  0.020
 R0M  plan-2  C7  0.020
 R0M  plan-2  H1  0.020
 R0M  plan-2  H2  0.020
 R0M  plan-3  C5  0.020
 R0M  plan-3  C2  0.020
 R0M  plan-3  C4  0.020
 R0M  plan-3  C3  0.020
 R0M  plan-3  H5  0.020
 R0M  plan-3  H9  0.020

