# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 13:55:49 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C(/C=C(O)/C(O)=O)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
 0GY  0GY  '(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid'  ligand  17  14  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0GY
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
 0GY  C2   C  C      0   0.381  -2.4733  -1.6920  -0.4929
 0GY  C3   C  C1     0  -0.466  -2.1594  -0.2602  -0.1559
 0GY  C4   C  C      0   0.024  -0.9690   0.3677  -0.0440
 0GY  C5   C  C1     0  -0.419   0.3227  -0.2740  -0.2248
 0GY  C6   C  C      0   0.155   1.5055   0.1926   0.2089
 0GY  O6B  O  OC    -1  -0.621   3.8019   0.0648   0.5033
 0GY  C6A  C  C      0   0.389   2.8257  -0.5399  -0.0055
 0GY  O6A  O  O      0  -0.567   2.8386  -1.6092  -0.6275
 0GY  O6   O  OH1    0  -0.636   1.6668   1.3289   0.9017
 0GY  C4A  C  C      0   0.347  -1.0140   1.8736   0.1975
 0GY  O4A  O  OC    -1  -0.615  -0.5719   2.5719  -0.7346
 0GY  O4B  O  O      0  -0.617  -1.5261   2.2771   1.2589
 0GY  O2   O  OC    -1  -0.632  -3.6920  -1.9845  -0.4659
 0GY  O1   O  O      0  -0.605  -1.5487  -2.4866  -0.7747
 0GY  H1   H  H      0   0.194  -3.0439   0.3480   0.0177
 0GY  H2   H  H      0   0.243   0.3358  -1.2395  -0.7058
 0GY  H4   H  HOH1   0   0.444   2.6359   1.3420   1.0598

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
 0GY  O6A  C6A  deloc   1.237  0.020  1.237
 0GY  O4B  C4A  deloc   1.246  0.020  1.246
 0GY  C6A  O6B  deloc   1.256  0.020  1.256
 0GY  C6A  C6   single  1.525  0.020  1.525
 0GY  C6   O6   single  1.341  0.020  1.341
 0GY  C6   C5   double  1.343  0.020  1.343
 0GY  C4A  O4A  deloc   1.246  0.020  1.246
 0GY  C4A  C4   single  1.526  0.020  1.526
 0GY  C5   C4   single  1.454  0.020  1.454
 0GY  C4   C3   double  1.351  0.020  1.351
 0GY  C3   C2   single  1.504  0.020  1.504
 0GY  O1   C2   deloc   1.251  0.020  1.251
 0GY  C2   O2   deloc   1.254  0.020  1.254
 0GY  C3   H1   single  0.930  0.020  1.080
 0GY  C5   H2   single  0.930  0.020  1.080
 0GY  O6   H4   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
 0GY  O1   C2   O2   125.11  3.000
 0GY  O2   C2   C3   114.84  3.000
 0GY  O1   C2   C3   120.05  3.000
 0GY  H1   C3   C4   116.34  3.000
 0GY  H1   C3   C2   113.48  3.000
 0GY  C4   C3   C2   130.18  3.000
 0GY  C4A  C4   C5   118.79  3.000
 0GY  C5   C4   C3   124.59  3.000
 0GY  C4A  C4   C3   116.49  3.000
 0GY  H2   C5   C6   116.37  3.000
 0GY  H2   C5   C4   117.47  3.000
 0GY  C6   C5   C4   126.08  3.000
 0GY  O6   C6   C6A  112.06  3.000
 0GY  O6   C6   C5   124.55  3.000
 0GY  C6A  C6   C5   123.37  3.000
 0GY  O6A  C6A  O6B  127.71  3.000
 0GY  O6B  C6A  C6   112.63  3.000
 0GY  O6A  C6A  C6   119.66  3.000
 0GY  H4   O6   C6   102.32  3.000
 0GY  O4B  C4A  O4A  127.00  3.000
 0GY  O4A  C4A  C4   115.11  3.000
 0GY  O4B  C4A  C4   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
 0GY  Var_01  C4A  C4   C3  C2   174.87   0.0  2
 0GY  Var_02  C6A  C6   C5  C4   179.46   0.0  2
 0GY  Var_03  O4B  C4A  C4  C3    63.81  30.0  2
 0GY  Var_04  C6   C5   C4  C3  -161.23  30.0  2
 0GY  Var_05  O1   C2   C3  C4    -2.95  30.0  2
 0GY  Var_06  O6A  C6A  C6  C5     1.29  30.0  2

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
 0GY  plan-1  C2   0.020
 0GY  plan-1  C3   0.020
 0GY  plan-1  O2   0.020
 0GY  plan-1  O1   0.020
 0GY  plan-2  C6   0.020
 0GY  plan-2  O6B  0.020
 0GY  plan-2  C6A  0.020
 0GY  plan-2  O6A  0.020
 0GY  plan-3  C4   0.020
 0GY  plan-3  C4A  0.020
 0GY  plan-3  O4A  0.020
 0GY  plan-3  O4B  0.020
 0GY  plan-4  C4   0.020
 0GY  plan-4  C5   0.020
 0GY  plan-4  C6   0.020
 0GY  plan-4  C6A  0.020
 0GY  plan-4  O6   0.020
 0GY  plan-4  H2   0.020
 0GY  plan-5  C2   0.020
 0GY  plan-5  C3   0.020
 0GY  plan-5  C4   0.020
 0GY  plan-5  C5   0.020
 0GY  plan-5  C4A  0.020
 0GY  plan-5  H1   0.020

