# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 24 22:52:37 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  19  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  -0.168   0.2314   0.0854  -0.1420
 R0M  C6   C  C1    0  -0.421   1.3720  -0.5960   0.0423
 R0M  C2   C  CH2   0  -0.491  -3.5783  -0.3429  -0.3838
 R0M  C4   C  C1    0  -0.249  -1.0808  -0.5158  -0.1590
 R0M  C1   C  CH3   0  -0.662  -4.4679   0.3020   0.6789
 R0M  C3   C  C1    0  -0.183  -2.1929   0.2034  -0.3562
 R0M  C7   C  C     0   0.525   2.6693   0.0885   0.0423
 R0M  O1   O  O     0  -0.457   2.8373   1.2768  -0.1216
 R0M  O2   O  OH1   0  -0.605   3.6746  -0.7607   0.2470
 R0M  H1   H  H     0   0.270   0.2777   1.1605  -0.2904
 R0M  H2   H  H     0   0.274   1.3609  -1.6690   0.1932
 R0M  H3   H  HCH2  0   0.241  -3.5601  -1.4274  -0.2560
 R0M  H4   H  HCH2  0   0.246  -4.0102  -0.1481  -1.3706
 R0M  H5   H  H     0   0.255  -1.1494  -1.5893  -0.0083
 R0M  H6   H  HCH3  0   0.228  -4.1068   0.0788   1.6830
 R0M  H7   H  HCH3  0   0.227  -4.4936   1.3866   0.5662
 R0M  H8   H  HCH3  0   0.236  -5.4911  -0.0650   0.6005
 R0M  H9   H  H     0   0.256  -2.0983   1.2776  -0.5017
 R0M  H10  H  HOH1  0   0.479   4.5156  -0.2807   0.2396

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   double  1.211  0.020  1.211
 R0M  C7  C6   single  1.467  0.020  1.467
 R0M  C6  C5   double  1.341  0.020  1.341
 R0M  C5  C4   single  1.443  0.020  1.443
 R0M  C4  C3   double  1.339  0.020  1.339
 R0M  C3  C2   single  1.489  0.020  1.489
 R0M  C1  C2   single  1.529  0.020  1.529
 R0M  C7  O2   single  1.332  0.020  1.332
 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
 R0M  O2  H10  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
 R0M  H1   C5  C4  116.70  3.000
 R0M  H1   C5  C6  119.03  3.000
 R0M  C4   C5  C6  124.27  3.000
 R0M  H2   C6  C7  118.11  3.000
 R0M  H2   C6  C5  120.89  3.000
 R0M  C7   C6  C5  121.00  3.000
 R0M  H4   C2  H3  106.79  3.000
 R0M  H4   C2  C3  108.57  3.000
 R0M  H3   C2  C3  110.27  3.000
 R0M  H4   C2  C1  108.78  3.000
 R0M  H3   C2  C1  110.32  3.000
 R0M  C3   C2  C1  111.94  3.000
 R0M  H5   C4  C3  119.92  3.000
 R0M  H5   C4  C5  117.87  3.000
 R0M  C3   C4  C5  122.21  3.000
 R0M  H8   C1  H7  107.77  3.000
 R0M  H8   C1  H6  107.95  3.000
 R0M  H7   C1  H6  107.85  3.000
 R0M  H8   C1  C2  110.75  3.000
 R0M  H7   C1  C2  111.19  3.000
 R0M  H6   C1  C2  111.18  3.000
 R0M  H9   C3  C4  118.53  3.000
 R0M  H9   C3  C2  116.14  3.000
 R0M  C4   C3  C2  125.33  3.000
 R0M  O2   C7  O1  122.79  3.000
 R0M  O2   C7  C6  111.72  3.000
 R0M  O1   C7  C6  125.49  3.000
 R0M  H10  O2  C7  109.78  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  CONST_01  H10  O2  C7  C6   180.00   0.0  0
 R0M  Var_01    C2   C3  C4  C5  -179.84   0.0  2
 R0M  Var_02    C7   C6  C5  C4   179.81   0.0  2
 R0M  Var_03    O1   C7  C6  C5    -0.34  30.0  2
 R0M  Var_04    C3   C4  C5  C6  -179.51  30.0  2
 R0M  Var_05    C1   C2  C3  C4   121.16  30.0  3
 R0M  Var_06    H6   C1  C2  C3   -63.57  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-1  H10  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

