# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:18:15 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  20  14  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   0.534  -2.2756  -1.7404  -0.1545
 0GY  C3   C  C1    0  -0.381  -2.0845  -0.2887   0.0206
 0GY  C4   C  C     0   0.069  -0.8963   0.3361  -0.0152
 0GY  C5   C  C1    0  -0.358   0.3884  -0.2837  -0.2953
 0GY  C6   C  C     0   0.226   1.5336   0.1235   0.2707
 0GY  O6B  O  OH1   0  -0.606   3.8362  -0.0072   0.5481
 0GY  C6A  C  C     0   0.521   2.8192  -0.5413  -0.1067
 0GY  O6A  O  O     0  -0.413   2.9071  -1.4360  -0.9056
 0GY  O6   O  OH1   0  -0.607   1.5478   1.0868   1.1957
 0GY  C4A  C  C     0   0.492  -0.9508   1.8257   0.1900
 0GY  O4A  O  OH1   0  -0.578  -0.1963   2.4649  -0.6848
 0GY  O4B  O  O     0  -0.424  -1.6425   2.3624   1.0157
 0GY  O2   O  OH1   0  -0.596  -3.5686  -2.0429  -0.1675
 0GY  O1   O  O     0  -0.435  -1.3989  -2.5643  -0.2612
 0GY  H1   H  H     0   0.297  -2.9812   0.2927   0.1930
 0GY  H2   H  H     0   0.293   0.4253  -1.1266  -0.9666
 0GY  H3   H  HOH1  0   0.502   4.6750  -0.4249   0.2988
 0GY  H4   H  HOH1  0   0.489   2.4456   1.3659   1.4153
 0GY  H5   H  HOH1  0   0.490  -0.2534   3.4218  -0.5386
 0GY  H6   H  HOH1  0   0.486  -3.6858  -2.9997  -0.2678

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  double  1.203  0.020  1.203
 0GY  O4B  C4A  double  1.203  0.020  1.203
 0GY  C6A  O6B  single  1.322  0.020  1.322
 0GY  C6A  C6   single  1.496  0.020  1.496
 0GY  C6   O6   single  1.336  0.020  1.336
 0GY  C6   C5   double  1.341  0.020  1.341
 0GY  C4A  O4A  single  1.320  0.020  1.320
 0GY  C4A  C4   single  1.505  0.020  1.505
 0GY  C5   C4   single  1.454  0.020  1.454
 0GY  C4   C3   double  1.343  0.020  1.343
 0GY  C3   C2   single  1.475  0.020  1.475
 0GY  O1   C2   double  1.208  0.020  1.208
 0GY  C2   O2   single  1.328  0.020  1.328
 0GY  C3   H1   single  0.930  0.020  1.080
 0GY  C5   H2   single  0.930  0.020  1.080
 0GY  O6B  H3   single  0.850  0.020  0.980
 0GY  O6   H4   single  0.850  0.020  0.980
 0GY  O4A  H5   single  0.850  0.020  0.980
 0GY  O2   H6   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   123.40  3.000
 0GY  O2   C2   C3   110.58  3.000
 0GY  O1   C2   C3   126.01  3.000
 0GY  H1   C3   C4   119.15  3.000
 0GY  H1   C3   C2   116.13  3.000
 0GY  C4   C3   C2   124.72  3.000
 0GY  C4A  C4   C5   118.71  3.000
 0GY  C5   C4   C3   126.06  3.000
 0GY  C4A  C4   C3   115.15  3.000
 0GY  H2   C5   C6   118.10  3.000
 0GY  H2   C5   C4   118.92  3.000
 0GY  C6   C5   C4   122.96  3.000
 0GY  O6   C6   C6A  119.09  3.000
 0GY  O6   C6   C5   121.37  3.000
 0GY  C6A  C6   C5   119.51  3.000
 0GY  H3   O6B  C6A  111.35  3.000
 0GY  O6A  C6A  O6B  124.97  3.000
 0GY  O6B  C6A  C6   110.90  3.000
 0GY  O6A  C6A  C6   124.13  3.000
 0GY  H4   O6   C6   112.08  3.000
 0GY  O4B  C4A  O4A  124.56  3.000
 0GY  O4A  C4A  C4   111.60  3.000
 0GY  O4B  C4A  C4   123.77  3.000
 0GY  H5   O4A  C4A  110.13  3.000
 0GY  H6   O2   C2   110.10  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  CONST_01  H6   O2   C2   C3   180.00   0.0  0
 0GY  CONST_02  H5   O4A  C4A  C4   180.00   0.0  0
 0GY  CONST_03  H3   O6B  C6A  C6   180.00   0.0  0
 0GY  Var_01    C4A  C4   C3   C2  -179.98   0.0  2
 0GY  Var_02    C6A  C6   C5   C4  -178.03   0.0  2
 0GY  Var_03    O4B  C4A  C4   C3    42.41  30.0  2
 0GY  Var_04    C6   C5   C4   C3  -146.49  30.0  2
 0GY  Var_05    O1   C2   C3   C4     5.31  30.0  2
 0GY  Var_06    O6A  C6A  C6   C5     0.28  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-1  H6   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-2  H3   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-3  H5   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

