# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 08:39:07 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  8  5  .  2021-08-10  2022-09-22
;
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   0.369   0.5528   0.0552   0.0262
 GOA  C2   C  CH2    0  -0.289  -0.7504  -0.7567  -0.0131
 GOA  O11  O  O      0  -0.606   0.4712   1.2936   0.0702
 GOA  O12  O  OC    -1  -0.634   1.5928  -0.6361   0.0126
 GOA  O2   O  OH1    0  -0.673  -1.8828   0.0801  -0.0208
 GOA  H22  H  HCH2   0   0.194  -0.7188  -1.4060  -0.9000
 GOA  H21  H  HCH2   0   0.195  -0.7498  -1.4326   0.8542
 GOA  H2   H  HOH1   0   0.444  -2.6604  -0.4845  -0.0114

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  1.536  0.020  1.536
 GOA  C1  O11  deloc   1.242  0.020  1.242
 GOA  C1  O12  deloc   1.249  0.020  1.249
 GOA  C2  O2   single  1.408  0.020  1.408
 GOA  C2  H22  single  0.970  0.020  1.090
 GOA  C2  H21  single  0.970  0.020  1.090
 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  127.38  3.000
 GOA  O12  C1  C2   114.44  3.000
 GOA  O11  C1  C2   118.18  3.000
 GOA  H21  C2  H22  105.85  3.000
 GOA  H21  C2  O2   111.72  3.000
 GOA  H22  C2  O2   111.69  3.000
 GOA  H21  C2  C1   107.71  3.000
 GOA  H22  C2  C1   107.96  3.000
 GOA  O2   C2  C1   111.62  3.000
 GOA  H2   O2  C2   107.56  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  Var_01  O2  C2  C1  O11  1.28  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

