# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 04:50:30 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  6  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 OK
;

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   0.050  -0.6457  -0.0408  -0.8937
 GLV  O1  O  O    0  -0.368  -0.0388  -0.0375  -1.9334
 GLV  C2  C  C    0   0.322   0.0185  -0.0198   0.4985
 GLV  O2  O  O    0  -0.582   1.2567  -0.0080   0.5228
 GLV  O3  O  OC  -1  -0.590  -0.7952  -0.0168   1.4379
 GLV  H1  H  H    0   0.168  -1.7527  -0.0586  -0.8766

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  1.204  0.020  1.204
 GLV  C1  C2  single  1.543  0.020  1.543
 GLV  C1  H1  single  0.930  0.020  1.080
 GLV  C2  O2  deloc   1.239  0.020  1.239
 GLV  C2  O3  deloc   1.243  0.020  1.243

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  114.62  3.000
 GLV  H1  C1  O1  121.16  3.000
 GLV  C2  C1  O1  124.22  3.000
 GLV  O3  C2  O2  129.77  3.000
 GLV  O3  C2  C1  113.60  3.000
 GLV  O2  C2  C1  116.64  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  Var_01  O2  C2  C1  O1  -0.50  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-2  C1  0.020
 GLV  plan-2  O1  0.020
 GLV  plan-2  C2  0.020
 GLV  plan-2  H1  0.020

