# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 13:48:34 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: ethanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=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
 OXD  OXD  'ethanedioic acid         '  ligand  6  6  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OXD
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
 OXD  C1  C  C    0   0.246  -0.1274   0.0238   0.7654
 OXD  C2  C  C    0   0.247   0.1810  -0.0239  -0.7730
 OXD  O3  O  O    0  -0.623  -1.3283   0.0141   1.1027
 OXD  O4  O  O    0  -0.624   1.3827  -0.0528  -1.1078
 OXD  O5  O  OC  -1  -0.623   0.8515   0.0671   1.5378
 OXD  O6  O  OC  -1  -0.623  -0.7978  -0.0297  -1.5470

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
 OXD  C1  C2  single  1.570  0.020  1.570
 OXD  C1  O3  deloc   1.247  0.020  1.247
 OXD  C1  O5  deloc   1.248  0.020  1.248
 OXD  C2  O4  deloc   1.248  0.020  1.248
 OXD  C2  O6  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
 OXD  O5  C1  O3  126.03  3.000
 OXD  O5  C1  C2  116.98  3.000
 OXD  O3  C1  C2  116.99  3.000
 OXD  O6  C2  O4  126.08  3.000
 OXD  O6  C2  C1  117.00  3.000
 OXD  O4  C2  C1  116.92  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
 OXD  Var_01  O4  C2  C1  O3  -178.01  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
 OXD  plan-1  C1  0.020
 OXD  plan-1  C2  0.020
 OXD  plan-1  O3  0.020
 OXD  plan-1  O5  0.020
 OXD  plan-2  C1  0.020
 OXD  plan-2  C2  0.020
 OXD  plan-2  O4  0.020
 OXD  plan-2  O6  0.020

