# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:19:40 2020
#   Inital geometry file: a 25 line input string
#   Ligand name: ethanedioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-]C(=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
 OXL  OXL  'ethanedioate             '  ligand  6  6  .  2020-11-11  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OXL
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
 OXL  C1  C  C    0   0.247   0.7889   0.0189  -0.0050
 OXL  C2  C  C    0   0.247  -0.7799  -0.0143  -0.0236
 OXL  O1  O  O    0  -0.623   1.3772  -1.0810   0.0156
 OXL  O2  O  O    0  -0.624  -1.3212  -1.1359  -0.0993
 OXL  O3  O  OC  -1  -0.623   1.3307   1.1428  -0.0125
 OXL  O4  O  OC  -1  -0.624  -1.3691   1.0837   0.0373

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
 OXL  C1  C2  single  1.569  0.020  1.569
 OXL  C1  O1  deloc   1.248  0.020  1.248
 OXL  C1  O3  deloc   1.248  0.020  1.248
 OXL  C2  O2  deloc   1.248  0.020  1.248
 OXL  C2  O4  deloc   1.248  0.020  1.248

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
 OXL  O3  C1  O1  126.13  3.000
 OXL  O3  C1  C2  116.94  3.000
 OXL  O1  C1  C2  116.93  3.000
 OXL  O4  C2  O2  126.10  3.000
 OXL  O4  C2  C1  116.93  3.000
 OXL  O2  C2  C1  116.97  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
 OXL  Var_01  O2  C2  C1  O1  -4.28  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
 OXL  plan-1  C1  0.020
 OXL  plan-1  C2  0.020
 OXL  plan-1  O1  0.020
 OXL  plan-1  O3  0.020
 OXL  plan-2  C1  0.020
 OXL  plan-2  C2  0.020
 OXL  plan-2  O2  0.020
 OXL  plan-2  O4  0.020

