# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:50:14 2020
#   Inital geometry file: a 27 line input string
#   Ligand name: oxoacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C=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
 GLV  GLV  'oxoacetic acid           '  ligand  7  5  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GLV
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
 GLV  C1   C  C1    0   0.105  -0.6297  -0.0558  -0.8800
 GLV  O1   O  O     0  -0.317   0.0069  -0.0428  -1.8930
 GLV  C2   C  C     0   0.456   0.0811  -0.0001   0.4714
 GLV  O2   O  O     0  -0.403   1.2745   0.0544   0.5729
 GLV  O3   O  OH1   0  -0.575  -0.7928  -0.0211   1.4554
 GLV  H1   H  H     0   0.237  -1.7276  -0.1069  -0.8541
 GLV  HO3  H  HOH1  0   0.497  -0.3505   0.0106   2.3188

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
 GLV  C1  O1   double  1.196  0.020  1.196
 GLV  C1  C2   single  1.528  0.020  1.528
 GLV  C1  H1   single  0.930  0.020  1.080
 GLV  C2  O2   double  1.199  0.020  1.199
 GLV  C2  O3   single  1.316  0.020  1.316
 GLV  O3  HO3  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
 GLV  H1   C1  C2  116.45  3.000
 GLV  H1   C1  O1  123.49  3.000
 GLV  C2   C1  O1  120.06  3.000
 GLV  O3   C2  O2  126.75  3.000
 GLV  O3   C2  C1  110.60  3.000
 GLV  O2   C2  C1  122.65  3.000
 GLV  HO3  O3  C2  111.22  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
 GLV  CONST_01  HO3  O3  C2  C1  180.00   0.0  0
 GLV  Var_01    O2   C2  C1  O1   -0.18  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
 GLV  plan-1  C1   0.020
 GLV  plan-1  C2   0.020
 GLV  plan-1  O2   0.020
 GLV  plan-1  O3   0.020
 GLV  plan-1  HO3  0.020
 GLV  plan-2  C1   0.020
 GLV  plan-2  O1   0.020
 GLV  plan-2  C2   0.020
 GLV  plan-2  H1   0.020

