# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 12:56:35 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: 3-hydroxypropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCC(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
 3OH  3OH  '3-hydroxypropanoic acid  '  ligand  12  6  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3OH
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
 3OH  C1   C  C     0   0.544   0.0773  -0.0179  -1.0924
 3OH  O1   O  O     0  -0.446   1.2690  -0.0250  -1.2792
 3OH  O2   O  OH1   0  -0.594  -0.8111  -0.0220  -2.0803
 3OH  C2   C  CH2   0  -0.606  -0.5852  -0.0035   0.2551
 3OH  C3   C  CH2   0  -0.135   0.4097   0.0031   1.3992
 3OH  O3   O  OH1   0  -0.672  -0.3303   0.0170   2.5998
 3OH  HO2  H  HOH1  0   0.479  -0.3542  -0.0312  -2.9348
 3OH  H21  H  HCH2  0   0.283  -1.2432  -0.8750   0.3269
 3OH  H22  H  HCH2  0   0.283  -1.2370   0.8736   0.3114
 3OH  H31  H  HCH2  0   0.204   1.0607   0.8810   1.3177
 3OH  H32  H  HCH2  0   0.203   1.0538  -0.8813   1.3337
 3OH  HO3  H  HOH1  0   0.456   0.2911   0.0344   3.3327

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
 3OH  C1  O1   double  1.206  0.020  1.206
 3OH  C1  O2   single  1.329  0.020  1.329
 3OH  C1  C2   single  1.502  0.020  1.502
 3OH  O2  HO2  single  0.850  0.020  0.980
 3OH  C2  C3   single  1.516  0.020  1.516
 3OH  C2  H21  single  0.970  0.020  1.090
 3OH  C2  H22  single  0.970  0.020  1.090
 3OH  C3  O3   single  1.410  0.020  1.410
 3OH  C3  H31  single  0.970  0.020  1.090
 3OH  C3  H32  single  0.970  0.020  1.090
 3OH  O3  HO3  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
 3OH  C2   C1  O2   111.86  3.000
 3OH  C2   C1  O1   125.09  3.000
 3OH  O2   C1  O1   123.05  3.000
 3OH  HO2  O2  C1   109.91  3.000
 3OH  H22  C2  H21  106.07  3.000
 3OH  H22  C2  C3   110.40  3.000
 3OH  H21  C2  C3   110.40  3.000
 3OH  H22  C2  C1   108.46  3.000
 3OH  H21  C2  C1   108.45  3.000
 3OH  C3   C2  C1   112.81  3.000
 3OH  H32  C3  H31  107.03  3.000
 3OH  H32  C3  O3   111.54  3.000
 3OH  H31  C3  O3   111.53  3.000
 3OH  H32  C3  C2   109.70  3.000
 3OH  H31  C3  C2   109.71  3.000
 3OH  O3   C3  C2   107.35  3.000
 3OH  HO3  O3  C3   108.07  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
 3OH  CONST_01  HO2  O2  C1  O1    0.00   0.0  0
 3OH  Var_01    O3   C3  C2  C1  179.98  30.0  3
 3OH  Var_02    C3   C2  C1  O1    0.06  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
 3OH  plan-1  C1   0.020
 3OH  plan-1  O1   0.020
 3OH  plan-1  O2   0.020
 3OH  plan-1  C2   0.020
 3OH  plan-1  HO2  0.020

