# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 10:32:55 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  15  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   0.550  -1.2797   0.1118  -0.1915
 3HR  O1   O  O     0  -0.449  -1.4790  -0.6895  -1.0706
 3HR  C2   C  CH2   0  -0.592   0.0126   0.8558   0.0090
 3HR  O2   O  OH1   0  -0.664   1.2331  -1.1662   0.5416
 3HR  C3   C  CH1   0   0.029   1.2350  -0.0120  -0.2744
 3HR  O3   O  OH1   0  -0.592  -2.2081   0.4605   0.6927
 3HR  C4   C  CH3   0  -0.684   2.5164   0.7920  -0.1230
 3HR  H2   H  HCH2  0   0.287   0.0023   1.7094  -0.6771
 3HR  H2A  H  HCH2  0   0.263   0.0621   1.2725   1.0181
 3HR  HO2  H  HOH1  0   0.443   1.3705  -0.8907   1.4546
 3HR  H3   H  HCH1  0   0.233   1.1709  -0.3810  -1.3005
 3HR  HO3  H  HOH1  0   0.478  -3.0353  -0.0077   0.5031
 3HR  H4   H  HCH3  0   0.224   2.6103   1.2013   0.8859
 3HR  H4A  H  HCH3  0   0.242   3.3890   0.1685  -0.3194
 3HR  H4B  H  HCH3  0   0.232   2.5380   1.6289  -0.8216

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   double  1.206  0.020  1.206
 3HR  C1  C2   single  1.505  0.020  1.505
 3HR  C1  O3   single  1.329  0.020  1.329
 3HR  C2  C3   single  1.526  0.020  1.526
 3HR  O2  C3   single  1.414  0.020  1.414
 3HR  C3  C4   single  1.520  0.020  1.520
 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  O3  HO3  single  0.850  0.020  0.980
 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   112.44  3.000
 3HR  O3   C1  O1   122.95  3.000
 3HR  C2   C1  O1   124.58  3.000
 3HR  H2A  C2  H2   106.36  3.000
 3HR  H2A  C2  C3   110.61  3.000
 3HR  H2   C2  C3   109.54  3.000
 3HR  H2A  C2  C1   110.52  3.000
 3HR  H2   C2  C1   107.09  3.000
 3HR  C3   C2  C1   112.47  3.000
 3HR  HO2  O2  C3   108.26  3.000
 3HR  H3   C3  C4   108.76  3.000
 3HR  H3   C3  O2   105.45  3.000
 3HR  C4   C3  O2   112.05  3.000
 3HR  H3   C3  C2   108.64  3.000
 3HR  C4   C3  C2   110.86  3.000
 3HR  O2   C3  C2   110.86  3.000
 3HR  HO3  O3  C1   109.84  3.000
 3HR  H4B  C4  H4A  107.92  3.000
 3HR  H4B  C4  H4   107.59  3.000
 3HR  H4A  C4  H4   108.17  3.000
 3HR  H4B  C4  C3   111.03  3.000
 3HR  H4A  C4  C3   110.75  3.000
 3HR  H4   C4  C3   111.24  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  CONST_01  HO3  O3  C1  O1    0.00   0.0  0
 3HR  Var_01    C3   C2  C1  O1  -38.21  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
 3HR  plan-1  HO3  0.020

