# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 07:21:12 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: (3S)-3-hydroxybutan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)C(C)=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
 HBS  HBS  (3S)-3-hydroxybutan-2-one  ligand  14  6  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HBS
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
 HBS  C4   C  CH3   0  -0.706  -1.0553   1.3079   0.5551
 HBS  C3   C  CH1   0  -0.055  -0.7061   0.1613  -0.3940
 HBS  O7   O  OH1   0  -0.660  -1.5636  -0.9360  -0.2459
 HBS  C2   C  C     0   0.378   0.7134  -0.3148  -0.1544
 HBS  C1   C  CH3   0  -0.791   1.7894   0.7212  -0.3248
 HBS  O2   O  O     0  -0.395   0.9558  -1.4542   0.1654
 HBS  H41  H  HCH3  0   0.243  -0.4027   2.1676   0.4067
 HBS  H42  H  HCH3  0   0.250  -2.0771   1.6436   0.3726
 HBS  H43  H  HCH3  0   0.241  -0.9789   0.9932   1.5968
 HBS  H3   H  HCH1  0   0.236  -0.7293   0.5544  -1.4231
 HBS  HO7  H  HOH1  0   0.455  -2.4621  -0.6316  -0.4063
 HBS  H11  H  HCH3  0   0.259   1.5603   1.4226  -1.1267
 HBS  H12  H  HCH3  0   0.275   1.8774   1.3045   0.5949
 HBS  H13  H  HCH3  0   0.271   2.7521   0.2518  -0.5168

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
 HBS  C4  C3   single  1.529  0.020  1.529
 HBS  C4  H41  single  0.970  0.020  1.090
 HBS  C4  H42  single  0.970  0.020  1.090
 HBS  C4  H43  single  0.970  0.020  1.090
 HBS  C3  O7   single  1.400  0.020  1.400
 HBS  C3  C2   single  1.516  0.020  1.516
 HBS  C3  H3   single  0.970  0.020  1.090
 HBS  O7  HO7  single  0.850  0.020  0.980
 HBS  C2  C1   single  1.503  0.020  1.503
 HBS  C2  O2   double  1.208  0.020  1.208
 HBS  C1  H11  single  0.970  0.020  1.090
 HBS  C1  H12  single  0.970  0.020  1.090
 HBS  C1  H13  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
 HBS  H43  C4  H42  108.31  3.000
 HBS  H43  C4  H41  108.41  3.000
 HBS  H42  C4  H41  107.19  3.000
 HBS  H43  C4  C3   111.12  3.000
 HBS  H42  C4  C3   109.93  3.000
 HBS  H41  C4  C3   111.74  3.000
 HBS  H3   C3  C2   106.22  3.000
 HBS  H3   C3  O7   111.43  3.000
 HBS  C2   C3  O7   108.09  3.000
 HBS  H3   C3  C4   107.91  3.000
 HBS  C2   C3  C4   110.56  3.000
 HBS  O7   C3  C4   112.47  3.000
 HBS  HO7  O7  C3   107.84  3.000
 HBS  O2   C2  C1   122.44  3.000
 HBS  O2   C2  C3   121.73  3.000
 HBS  C1   C2  C3   115.83  3.000
 HBS  H13  C1  H12  107.91  3.000
 HBS  H13  C1  H11  109.51  3.000
 HBS  H12  C1  H11  107.02  3.000
 HBS  H13  C1  C2   110.85  3.000
 HBS  H12  C1  C2   109.27  3.000
 HBS  H11  C1  C2   112.12  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
 HBS  Var_01  H11  C1  C2  C3  -35.45  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
 HBS  chir_01  C3  C4  O7  C2  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
 HBS  plan-1  C3  0.020
 HBS  plan-1  C2  0.020
 HBS  plan-1  C1  0.020
 HBS  plan-1  O2  0.020

