# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 19:26:46 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  13  9  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.361   2.4846  -0.0476   0.0589
 OEG  O1  O  O      0  -0.602   2.3803  -1.2825   0.1324
 OEG  C2  C  CH2    0  -0.271   1.1984   0.7908   0.0164
 OEG  O2  O  O2     0  -0.477   0.0456  -0.0043   0.0398
 OEG  C3  C  CH2    0  -0.271  -1.1233   0.7671   0.0190
 OEG  C4  C  C      0   0.361  -2.3921  -0.0985   0.0182
 OEG  O3  O  O      0  -0.602  -2.2633  -1.3321  -0.0341
 OEG  O4  O  OC    -1  -0.633  -3.4575   0.5513   0.0637
 OEG  O5  O  OC    -1  -0.633   3.5371   0.6228   0.0151
 OEG  H1  H  HCH2   0   0.192   1.2133   1.4910   0.8677
 OEG  H2  H  HCH2   0   0.192   1.2240   1.4247  -0.8852
 OEG  H3  H  HCH2   0   0.191  -1.1634   1.4483   0.8847
 OEG  H4  H  HCH2   0   0.193  -1.1504   1.4200  -0.8694

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  1.536  0.020  1.536
 OEG  C1  O5  deloc   1.249  0.020  1.249
 OEG  O1  C1  deloc   1.241  0.020  1.241
 OEG  C2  O2  single  1.401  0.020  1.401
 OEG  C3  O2  single  1.401  0.020  1.401
 OEG  C3  C4  single  1.536  0.020  1.536
 OEG  C4  O3  deloc   1.241  0.020  1.241
 OEG  C4  O4  deloc   1.249  0.020  1.249
 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

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  114.31  3.000
 OEG  O5  C1  O1  127.37  3.000
 OEG  C2  C1  O1  118.31  3.000
 OEG  H2  C2  H1  105.43  3.000
 OEG  H2  C2  O2  111.05  3.000
 OEG  H1  C2  O2  111.03  3.000
 OEG  H2  C2  C1  108.49  3.000
 OEG  H1  C2  C1  108.30  3.000
 OEG  O2  C2  C1  112.27  3.000
 OEG  C3  O2  C2  111.97  3.000
 OEG  H4  C3  H3  105.42  3.000
 OEG  H4  C3  C4  108.23  3.000
 OEG  H3  C3  C4  108.57  3.000
 OEG  H4  C3  O2  111.01  3.000
 OEG  H3  C3  O2  111.04  3.000
 OEG  C4  C3  O2  112.28  3.000
 OEG  O4  C4  O3  127.38  3.000
 OEG  O4  C4  C3  114.30  3.000
 OEG  O3  C4  C3  118.31  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  Var_01  O2  C2  C1  O1   -1.32  30.0  3
 OEG  Var_02  C4  C3  O2  C2  178.94  30.0  1
 OEG  Var_03  O3  C4  C3  O2   -3.64  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-2  C3  0.020
 OEG  plan-2  C4  0.020
 OEG  plan-2  O3  0.020
 OEG  plan-2  O4  0.020

