# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 17:38:59 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 2,2'-oxydiacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COCC(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
 OEG  OEG  '2,2'-oxydiacetic acid    '  ligand  15  9  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OEG
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
 OEG  C1  C  C     0   0.496   2.3646  -0.1170  -0.0125
 OEG  O1  O  O     0  -0.429   2.3123  -1.3171  -0.0153
 OEG  C2  C  CH2   0  -0.245   1.1679   0.7997  -0.0205
 OEG  O2  O  O2    0  -0.470   0.0116   0.0198  -0.0442
 OEG  C3  C  CH2   0  -0.245  -1.1430   0.8025  -0.0430
 OEG  C4  C  C     0   0.496  -2.3418  -0.1111  -0.0591
 OEG  O3  O  O     0  -0.429  -2.2924  -1.3114  -0.0579
 OEG  O4  O  OH1   0  -0.593  -3.4642   0.5944  -0.0727
 OEG  O5  O  OH1   0  -0.593   3.4886   0.5858  -0.0007
 OEG  H1  H  HCH2  0   0.259   1.2134   1.4463   0.8678
 OEG  H2  H  HCH2  0   0.259   1.2378   1.4653  -0.8928
 OEG  H3  H  HCH2  0   0.259  -1.2046   1.4494   0.8440
 OEG  H4  H  HCH2  0   0.259  -1.1933   1.4686  -0.9162
 OEG  H5  H  HOH1  0   0.488  -4.2321   0.0035  -0.0786
 OEG  H6  H  HOH1  0   0.488   4.2552  -0.0067   0.0051

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
 OEG  C1  C2  single  1.508  0.020  1.508
 OEG  C1  O5  single  1.326  0.020  1.326
 OEG  O1  C1  double  1.201  0.020  1.201
 OEG  C2  O2  single  1.395  0.020  1.395
 OEG  C3  O2  single  1.395  0.020  1.395
 OEG  C3  C4  single  1.507  0.020  1.507
 OEG  C4  O3  double  1.201  0.020  1.201
 OEG  C4  O4  single  1.326  0.020  1.326
 OEG  C2  H1  single  0.970  0.020  1.090
 OEG  C2  H2  single  0.970  0.020  1.090
 OEG  C3  H3  single  0.970  0.020  1.090
 OEG  C3  H4  single  0.970  0.020  1.090
 OEG  O4  H5  single  0.850  0.020  0.980
 OEG  O5  H6  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
 OEG  O5  C1  C2  110.53  3.000
 OEG  O5  C1  O1  124.52  3.000
 OEG  C2  C1  O1  124.96  3.000
 OEG  H2  C2  H1  106.40  3.000
 OEG  H2  C2  O2  112.19  3.000
 OEG  H1  C2  O2  112.13  3.000
 OEG  H2  C2  C1  108.78  3.000
 OEG  H1  C2  C1  108.69  3.000
 OEG  O2  C2  C1  108.55  3.000
 OEG  C3  O2  C2  111.86  3.000
 OEG  H4  C3  H3  106.36  3.000
 OEG  H4  C3  C4  108.80  3.000
 OEG  H3  C3  C4  108.70  3.000
 OEG  H4  C3  O2  112.16  3.000
 OEG  H3  C3  O2  112.16  3.000
 OEG  C4  C3  O2  108.55  3.000
 OEG  O4  C4  O3  124.51  3.000
 OEG  O4  C4  C3  110.54  3.000
 OEG  O3  C4  C3  124.95  3.000
 OEG  H5  O4  C4  110.27  3.000
 OEG  H6  O5  C1  110.28  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
 OEG  CONST_01  H6  O5  C1  O1     0.00   0.0  0
 OEG  CONST_02  H5  O4  C4  C3   180.00   0.0  0
 OEG  Var_01    O2  C2  C1  O1    -0.55  30.0  3
 OEG  Var_02    C4  C3  O2  C2  -179.59  30.0  1
 OEG  Var_03    O3  C4  C3  O2     0.75  30.0  3

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
 OEG  plan-1  C1  0.020
 OEG  plan-1  O1  0.020
 OEG  plan-1  C2  0.020
 OEG  plan-1  O5  0.020
 OEG  plan-1  H6  0.020
 OEG  plan-2  C3  0.020
 OEG  plan-2  C4  0.020
 OEG  plan-2  O3  0.020
 OEG  plan-2  O4  0.020
 OEG  plan-2  H5  0.020

