# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 01:56:20 2020
#   Inital geometry file: a 28 line input string
#   Ligand name: hydroxyacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(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
 GOA  GOA  'hydroxyacetic acid       '  ligand  9  5  .  2021-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GOA
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
 GOA  C1   C  C     0   0.506   0.4740   0.1404  -0.0061
 GOA  C2   C  CH2   0  -0.258  -0.7581  -0.7280  -0.0189
 GOA  O11  O  O     0  -0.437   0.4702   1.3420   0.0302
 GOA  O12  O  OH1   0  -0.596   1.5746  -0.6014  -0.0406
 GOA  O2   O  OH1   0  -0.658  -1.8837   0.0975   0.0024
 GOA  H22  H  HCH2  0   0.247  -0.7113  -1.3675  -0.9104
 GOA  H21  H  HCH2  0   0.248  -0.7039  -1.4021   0.8463
 GOA  H12  H  HOH1  0   0.485   2.3601  -0.0344  -0.0318
 GOA  H2   H  HOH1  0   0.465  -2.6613  -0.4678   0.0048

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
 GOA  C1   C2   single  1.507  0.020  1.507
 GOA  C1   O11  double  1.202  0.020  1.202
 GOA  C1   O12  single  1.328  0.020  1.328
 GOA  C2   O2   single  1.396  0.020  1.396
 GOA  C2   H22  single  0.970  0.020  1.090
 GOA  C2   H21  single  0.970  0.020  1.090
 GOA  O12  H12  single  0.850  0.020  0.980
 GOA  O2   H2   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
 GOA  O12  C1   O11  124.19  3.000
 GOA  O12  C1   C2   110.82  3.000
 GOA  O11  C1   C2   124.99  3.000
 GOA  H21  C2   H22  106.26  3.000
 GOA  H21  C2   O2   113.00  3.000
 GOA  H22  C2   O2   113.03  3.000
 GOA  H21  C2   C1   107.85  3.000
 GOA  H22  C2   C1   107.91  3.000
 GOA  O2   C2   C1   108.56  3.000
 GOA  H12  O12  C1   110.17  3.000
 GOA  H2   O2   C2   107.73  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
 GOA  CONST_01  H12  O12  C1  C2   180.00   0.0  0
 GOA  Var_01    O2   C2   C1  O11    0.67  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
 GOA  plan-1  C1   0.020
 GOA  plan-1  C2   0.020
 GOA  plan-1  O11  0.020
 GOA  plan-1  O12  0.020
 GOA  plan-1  H12  0.020

