# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 19:47:11 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: (3R)-3-hydroxybutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)CC(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
 3HR  3HR  '(3R)-3-hydroxybutanoic acid'  ligand  14  7  .  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_3HR
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
 3HR  C1   C  C      0   0.407  -1.3225   0.0513  -0.0473
 3HR  O1   O  O      0  -0.620  -1.4879  -0.6258  -1.0828
 3HR  C2   C  CH2    0  -0.580  -0.0038   0.8366   0.0522
 3HR  O2   O  OH1    0  -0.673   1.3149  -1.1336   0.5784
 3HR  C3   C  CH1    0   0.033   1.2252  -0.0003  -0.2715
 3HR  O3   O  OC    -1  -0.621  -2.1327   0.1691   0.8944
 3HR  C4   C  CH3    0  -0.676   2.5031   0.8261  -0.2215
 3HR  H2   H  HCH2   0   0.224  -0.0465   1.6735  -0.6547
 3HR  H2A  H  HCH2   0   0.200   0.1074   1.2832   1.0468
 3HR  HO2  H  HOH1   0   0.435   1.3681  -0.8164   1.4863
 3HR  H3   H  HCH1   0   0.209   1.1085  -0.4077  -1.2787
 3HR  H4   H  HCH3   0   0.214   2.6494   1.2673   0.7681
 3HR  H4A  H  HCH3   0   0.229   3.3779   0.2159  -0.4519
 3HR  H4B  H  HCH3   0   0.221   2.4676   1.6436  -0.9428

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
 3HR  C1  O1   deloc   1.248  0.020  1.248
 3HR  C1  C2   single  1.538  0.020  1.538
 3HR  C1  O3   deloc   1.248  0.020  1.248
 3HR  C2  C3   single  1.522  0.020  1.522
 3HR  O2  C3   single  1.419  0.020  1.419
 3HR  C3  C4   single  1.523  0.020  1.523
 3HR  C2  H2   single  0.970  0.020  1.090
 3HR  C2  H2A  single  0.970  0.020  1.090
 3HR  O2  HO2  single  0.850  0.020  0.980
 3HR  C3  H3   single  0.970  0.020  1.090
 3HR  C4  H4   single  0.970  0.020  1.090
 3HR  C4  H4A  single  0.970  0.020  1.090
 3HR  C4  H4B  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
 3HR  O3   C1  C2   117.36  3.000
 3HR  O3   C1  O1   126.24  3.000
 3HR  C2   C1  O1   116.38  3.000
 3HR  H2A  C2  H2   106.14  3.000
 3HR  H2A  C2  C3   109.59  3.000
 3HR  H2   C2  C3   108.31  3.000
 3HR  H2A  C2  C1   110.72  3.000
 3HR  H2   C2  C1   108.34  3.000
 3HR  C3   C2  C1   113.45  3.000
 3HR  HO2  O2  C3   107.75  3.000
 3HR  H3   C3  C4   108.80  3.000
 3HR  H3   C3  O2   105.13  3.000
 3HR  C4   C3  O2   111.14  3.000
 3HR  H3   C3  C2   108.36  3.000
 3HR  C4   C3  C2   111.86  3.000
 3HR  O2   C3  C2   111.27  3.000
 3HR  H4B  C4  H4A  107.79  3.000
 3HR  H4B  C4  H4   107.48  3.000
 3HR  H4A  C4  H4   108.03  3.000
 3HR  H4B  C4  C3   110.96  3.000
 3HR  H4A  C4  C3   111.25  3.000
 3HR  H4   C4  C3   111.17  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
 3HR  Var_01  C3  C2  C1  O1  -48.50  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 3HR  chir_01  C3  C2  O2  C4  positiv

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
 3HR  plan-1  C1  0.020
 3HR  plan-1  O1  0.020
 3HR  plan-1  C2  0.020
 3HR  plan-1  O3  0.020

