# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:42:29 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-oxo-2H-pyran-4,6-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=CC(=CC(=O)O1)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
 0GZ  0GZ  '2-oxo-2H-pyran-4,6-dicarboxylic acid'  ligand  17  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0GZ
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
 0GZ  C8   C  C     0   0.565  -2.6251  -0.5912   0.0030
 0GZ  C6   C  CR6   0   0.276   1.1220  -0.2623  -0.0004
 0GZ  C4   C  CR6   0   0.074  -1.2404  -0.0196   0.0066
 0GZ  C2   C  CR6   0   0.576   0.2153   1.9324   0.0208
 0GZ  C5   C  CR16  0  -0.368  -0.0803  -0.8574  -0.0043
 0GZ  C3   C  CR16  0  -0.454  -1.0987   1.3220   0.0204
 0GZ  O10  O  OH1   0  -0.580  -2.6140  -1.9067  -0.0647
 0GZ  O9   O  O     0  -0.409  -3.6147   0.0894   0.0553
 0GZ  O7   O  O     0  -0.413   0.4528   3.1103   0.0294
 0GZ  O1   O  O     0  -0.437   1.2698   1.0684   0.0104
 0GZ  O13  O  OH1   0  -0.578   3.4527  -0.2567  -0.0101
 0GZ  O12  O  O     0  -0.411   2.4071  -2.2397  -0.0155
 0GZ  H1   H  HCR6  0   0.309  -0.1463  -1.9337  -0.0132
 0GZ  H2   H  HCR6  0   0.313  -1.9480   1.9903   0.0291
 0GZ  H3   H  HOH1  0   0.500  -3.5183  -2.2577  -0.0687
 0GZ  H4   H  HOH1  0   0.500   4.2633  -0.7894  -0.0174
 0GZ  C11  C  C     0   0.535   2.3942  -1.0368  -0.0092

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
 0GZ  O12  C11  double  1.203  0.020  1.203
 0GZ  O9   C8   double  1.202  0.020  1.202
 0GZ  C11  O13  single  1.315  0.020  1.315
 0GZ  C11  C6   single  1.489  0.020  1.489
 0GZ  C5   C6   double  1.341  0.020  1.341
 0GZ  C5   C4   single  1.431  0.020  1.431
 0GZ  C8   O10  single  1.317  0.020  1.317
 0GZ  C8   C4   single  1.498  0.020  1.498
 0GZ  C6   O1   single  1.339  0.020  1.339
 0GZ  C4   C3   double  1.349  0.020  1.349
 0GZ  O1   C2   single  1.363  0.020  1.363
 0GZ  C3   C2   single  1.449  0.020  1.449
 0GZ  C2   O7   double  1.202  0.020  1.202
 0GZ  C5   H1   single  0.930  0.020  1.080
 0GZ  C3   H2   single  0.930  0.020  1.080
 0GZ  O10  H3   single  0.850  0.020  0.980
 0GZ  O13  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
 0GZ  O9   C8   O10  125.07  3.000
 0GZ  O10  C8   C4   111.93  3.000
 0GZ  O9   C8   C4   123.00  3.000
 0GZ  O1   C6   C5   122.67  3.000
 0GZ  O1   C6   C11  114.99  3.000
 0GZ  C5   C6   C11  122.33  3.000
 0GZ  C3   C4   C5   119.81  3.000
 0GZ  C3   C4   C8   118.46  3.000
 0GZ  C5   C4   C8   121.73  3.000
 0GZ  O1   C2   O7   117.93  3.000
 0GZ  O7   C2   C3   126.32  3.000
 0GZ  O1   C2   C3   115.75  3.000
 0GZ  H1   C5   C4   122.32  3.000
 0GZ  H1   C5   C6   119.85  3.000
 0GZ  C4   C5   C6   117.83  3.000
 0GZ  H2   C3   C2   116.88  3.000
 0GZ  H2   C3   C4   122.17  3.000
 0GZ  C2   C3   C4   120.95  3.000
 0GZ  H3   O10  C8   110.72  3.000
 0GZ  C2   O1   C6   122.99  3.000
 0GZ  H4   O13  C11  110.30  3.000
 0GZ  O12  C11  O13  125.78  3.000
 0GZ  O13  C11  C6   112.28  3.000
 0GZ  O12  C11  C6   121.94  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
 0GZ  CONST_01  H4   O13  C11  C6  180.00   0.0  0
 0GZ  CONST_02  H3   O10  C8   C4  180.00   0.0  0
 0GZ  Var_01    C3   C4   C5   C6   -0.01  30.0  1
 0GZ  Var_02    C3   C2   O1   C6    0.04  30.0  1
 0GZ  Var_03    O1   C6   C5   C4   -0.13  30.0  1
 0GZ  Var_04    O1   C2   C3   C4   -0.18  30.0  1
 0GZ  Var_05    C5   C6   O1   C2    0.12  30.0  1
 0GZ  Var_06    C5   C4   C3   C2    0.17  30.0  1
 0GZ  Var_07    O12  C11  C6   C5   -0.27  30.0  2
 0GZ  Var_08    O9   C8   C4   C5  177.53  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
 0GZ  plan-1  C8   0.020
 0GZ  plan-1  C4   0.020
 0GZ  plan-1  O10  0.020
 0GZ  plan-1  O9   0.020
 0GZ  plan-1  H3   0.020
 0GZ  plan-2  C6   0.020
 0GZ  plan-2  O13  0.020
 0GZ  plan-2  O12  0.020
 0GZ  plan-2  H4   0.020
 0GZ  plan-2  C11  0.020
 0GZ  plan-3  C2   0.020
 0GZ  plan-3  C3   0.020
 0GZ  plan-3  O7   0.020
 0GZ  plan-3  O1   0.020

