# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 07:19:08 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: (3R)-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
 HBR  HBR  (3R)-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_HBR
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
 HBR  C4   C  CH3   0  -0.706   1.0676  -1.3243  -0.5318
 HBR  C3   C  CH1   0  -0.055   0.7043  -0.1846   0.4204
 HBR  O7   O  OH1   0  -0.660   1.5461   0.9249   0.2726
 HBR  C2   C  C     0   0.378  -0.7222   0.2717   0.1846
 HBR  C1   C  CH3   0  -0.791  -1.7830  -0.7807   0.3499
 HBR  O2   O  O     0  -0.395  -0.9816   1.4090  -0.1296
 HBR  H41  H  HCH3  0   0.250   2.0932  -1.6487  -0.3503
 HBR  H42  H  HCH3  0   0.243   0.4246  -2.1919  -0.3867
 HBR  H43  H  HCH3  0   0.241   0.9875  -1.0069  -1.5725
 HBR  H3   H  HCH1  0   0.236   0.7357  -0.5796   1.4486
 HBR  HO7  H  HOH1  0   0.455   2.4489   0.6329   0.4318
 HBR  H11  H  HCH3  0   0.259  -1.5424  -1.4855   1.1454
 HBR  H12  H  HCH3  0   0.271  -2.7518  -0.3262   0.5470
 HBR  H13  H  HCH3  0   0.275  -1.8647  -1.3578  -0.5744

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
 HBR  C4  C3   single  1.529  0.020  1.529
 HBR  C4  H41  single  0.970  0.020  1.090
 HBR  C4  H42  single  0.970  0.020  1.090
 HBR  C4  H43  single  0.970  0.020  1.090
 HBR  C3  O7   single  1.401  0.020  1.401
 HBR  C3  C2   single  1.516  0.020  1.516
 HBR  C3  H3   single  0.970  0.020  1.090
 HBR  O7  HO7  single  0.850  0.020  0.980
 HBR  C2  C1   single  1.503  0.020  1.503
 HBR  C2  O2   double  1.208  0.020  1.208
 HBR  C1  H11  single  0.970  0.020  1.090
 HBR  C1  H12  single  0.970  0.020  1.090
 HBR  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
 HBR  H43  C4  H42  108.39  3.000
 HBR  H43  C4  H41  108.32  3.000
 HBR  H42  C4  H41  107.21  3.000
 HBR  H43  C4  C3   111.09  3.000
 HBR  H42  C4  C3   111.74  3.000
 HBR  H41  C4  C3   109.96  3.000
 HBR  H3   C3  C2   106.25  3.000
 HBR  H3   C3  O7   111.42  3.000
 HBR  C2   C3  O7   108.10  3.000
 HBR  H3   C3  C4   107.89  3.000
 HBR  C2   C3  C4   110.55  3.000
 HBR  O7   C3  C4   112.46  3.000
 HBR  HO7  O7  C3   107.82  3.000
 HBR  O2   C2  C1   122.42  3.000
 HBR  O2   C2  C3   121.72  3.000
 HBR  C1   C2  C3   115.86  3.000
 HBR  H13  C1  H12  107.89  3.000
 HBR  H13  C1  H11  107.00  3.000
 HBR  H12  C1  H11  109.54  3.000
 HBR  H13  C1  C2   109.24  3.000
 HBR  H12  C1  C2   110.84  3.000
 HBR  H11  C1  C2   112.17  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
 HBR  Var_01  H11  C1  C2  C3  35.27  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
 HBR  chir_01  C3  C4  O7  C2  negativ

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
 HBR  plan-1  C3  0.020
 HBR  plan-1  C2  0.020
 HBR  plan-1  C1  0.020
 HBR  plan-1  O2  0.020

