# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 14:45:53 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  15  13  .  2021-08-03  2022-07-21
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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   0.362  -2.6783  -0.6445   0.0197
 0GZ  C6   C  C    0   0.152   1.0992  -0.2519  -0.0309
 0GZ  C4   C  C    0  -0.019  -1.2828  -0.0116   0.0179
 0GZ  C2   C  C    0   0.512   0.1707   1.9394   0.0284
 0GZ  C5   C  C1   0  -0.296  -0.1157  -0.8325  -0.0014
 0GZ  C3   C  C1   0  -0.500  -1.1339   1.3359   0.0240
 0GZ  O10  O  OC  -1  -0.720  -2.7020  -1.8865  -0.0097
 0GZ  O9   O  O    0  -0.410  -3.6402   0.1389  -0.0057
 0GZ  O7   O  O    0  -0.427   0.4184   3.1257   0.0731
 0GZ  O1   O  O2   0  -0.394   1.2269   1.0855  -0.0407
 0GZ  O13  O  OC  -1  -0.831   3.4461  -0.3164  -0.1095
 0GZ  O12  O  O    0  -0.296   2.3199  -2.2484  -0.0305
 0GZ  H1   H  H    0   0.282  -0.1959  -1.9078   0.0009
 0GZ  H2   H  H    0   0.270  -1.9893   1.9982   0.0421
 0GZ  C11  C  C    0   0.315   2.4199  -1.0122  -0.0692

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  deloc   1.241  0.020  1.241
 0GZ  O9   C8   deloc   1.241  0.020  1.241
 0GZ  C11  O13  deloc   1.240  0.020  1.240
 0GZ  C11  C6   single  1.524  0.020  1.524
 0GZ  C5   C6   double  1.347  0.020  1.347
 0GZ  C5   C4   single  1.427  0.020  1.427
 0GZ  C8   O10  deloc   1.243  0.020  1.243
 0GZ  C8   C4   single  1.532  0.020  1.532
 0GZ  C6   O1   single  1.344  0.020  1.344
 0GZ  C4   C3   double  1.356  0.020  1.356
 0GZ  O1   C2   single  1.360  0.020  1.360
 0GZ  C3   C2   single  1.437  0.020  1.437
 0GZ  C2   O7   double  1.213  0.020  1.213
 0GZ  C5   H1   single  0.930  0.020  1.080
 0GZ  C3   H2   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
 0GZ  O9   C8   O10  128.01  3.000
 0GZ  O10  C8   C4   115.48  3.000
 0GZ  O9   C8   C4   116.44  3.000
 0GZ  O1   C6   C5   121.00  3.000
 0GZ  O1   C6   C11  114.45  3.000
 0GZ  C5   C6   C11  124.55  3.000
 0GZ  C3   C4   C5   118.82  3.000
 0GZ  C3   C4   C8   120.70  3.000
 0GZ  C5   C4   C8   120.48  3.000
 0GZ  O1   C2   O7   117.22  3.000
 0GZ  O7   C2   C3   126.60  3.000
 0GZ  O1   C2   C3   116.18  3.000
 0GZ  H1   C5   C4   120.86  3.000
 0GZ  H1   C5   C6   119.80  3.000
 0GZ  C4   C5   C6   119.34  3.000
 0GZ  H2   C3   C2   117.42  3.000
 0GZ  H2   C3   C4   121.45  3.000
 0GZ  C2   C3   C4   121.13  3.000
 0GZ  C2   O1   C6   123.42  3.000
 0GZ  O12  C11  O13  128.79  3.000
 0GZ  O13  C11  C6   115.96  3.000
 0GZ  O12  C11  C6   115.23  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  Var_01  C3   C4   C5  C6    -0.88  30.0  1
 0GZ  Var_02  C3   C2   O1  C6    -4.06  30.0  1
 0GZ  Var_03  O1   C6   C5  C4     0.09  30.0  1
 0GZ  Var_04  O1   C2   C3  C4     3.14  30.0  1
 0GZ  Var_05  C5   C6   O1  C2     2.56  30.0  1
 0GZ  Var_06  C5   C4   C3  C2    -0.79  30.0  1
 0GZ  Var_07  O12  C11  C6  C5    -2.13  30.0  2
 0GZ  Var_08  O9   C8   C4  C5  -177.80  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-2  C6   0.020
 0GZ  plan-2  O13  0.020
 0GZ  plan-2  O12  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

