# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 16:37:07 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  11  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   0.407   0.0519  -0.0160  -1.1226
 3OH  O1   O  O      0  -0.611   1.2964  -0.0408  -1.2008
 3OH  O2   O  OC    -1  -0.629  -0.7506  -0.0110  -2.0782
 3OH  C2   C  CH2    0  -0.611  -0.5726   0.0118   0.2842
 3OH  C3   C  CH2    0  -0.136   0.4289  -0.0025   1.4184
 3OH  O3   O  OH1    0  -0.682  -0.2752   0.0336   2.6489
 3OH  H21  H  HCH2   0   0.225  -1.2511  -0.8434   0.3794
 3OH  H22  H  HCH2   0   0.225  -1.2083   0.9009   0.3635
 3OH  H31  H  HCH2   0   0.183   1.1036   0.8568   1.3257
 3OH  H32  H  HCH2   0   0.183   1.0539  -0.9008   1.3484
 3OH  HO3  H  HOH1   0   0.447   0.3709   0.0194   3.3600

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   deloc   1.247  0.020  1.247
 3OH  C1  O2   deloc   1.248  0.020  1.248
 3OH  C1  C2   single  1.539  0.020  1.539
 3OH  C2  C3   single  1.513  0.020  1.513
 3OH  C2  H21  single  0.970  0.020  1.090
 3OH  C2  H22  single  0.970  0.020  1.090
 3OH  C3  O3   single  1.418  0.020  1.418
 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   116.03  3.000
 3OH  C2   C1  O1   117.55  3.000
 3OH  O2   C1  O1   126.42  3.000
 3OH  H22  C2  H21  105.53  3.000
 3OH  H22  C2  C3   109.71  3.000
 3OH  H21  C2  C3   109.72  3.000
 3OH  H22  C2  C1   108.43  3.000
 3OH  H21  C2  C1   108.45  3.000
 3OH  C3   C2  C1   114.60  3.000
 3OH  H32  C3  H31  106.62  3.000
 3OH  H32  C3  O3   111.05  3.000
 3OH  H31  C3  O3   111.04  3.000
 3OH  H32  C3  C2   109.69  3.000
 3OH  H31  C3  C2   109.67  3.000
 3OH  O3   C3  C2   108.75  3.000
 3OH  HO3  O3  C3   107.93  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  Var_01  O3  C3  C2  C1  179.66  30.0  3
 3OH  Var_02  C3  C2  C1  O1   -0.32  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

