# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 07:06:15 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: (2S)-butan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](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
 SBT  SBT  '(2S)-butan-2-ol          '  ligand  15  5  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SBT
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
 SBT  C1   C  CH3   0  -0.680   0.7487   0.0183  -1.7703
 SBT  C2   C  CH1   0   0.036  -0.0020  -0.3168  -0.4892
 SBT  C3   C  CH2   0  -0.444   0.6913   0.2668   0.7380
 SBT  C4   C  CH3   0  -0.660   0.0319  -0.1147   2.0553
 SBT  OH   O  OH1   0  -0.669  -1.3611   0.0792  -0.5663
 SBT  H11  H  HCH3  0   0.224   1.7699  -0.3632  -1.7331
 SBT  H12  H  HCH3  0   0.232   0.2598  -0.4203  -2.6409
 SBT  H13  H  HCH3  0   0.218   0.8052   1.0995  -1.9220
 SBT  H2   H  HCH1  0   0.211  -0.0313  -1.4066  -0.3789
 SBT  H31  H  HCH2  0   0.213   0.7321   1.3581   0.6410
 SBT  H32  H  HCH2  0   0.220   1.7310  -0.0719   0.7379
 SBT  H41  H  HCH3  0   0.226   0.5818   0.2977   2.9018
 SBT  H42  H  HCH3  0   0.220  -0.9917   0.2543   2.1161
 SBT  H43  H  HCH3  0   0.216   0.0005  -1.1989   2.1807
 SBT  HO   H  HOH1  0   0.438  -1.3849   1.0396  -0.6398

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
 SBT  C1  C2   single  1.522  0.020  1.522
 SBT  C1  H11  single  0.970  0.020  1.090
 SBT  C1  H12  single  0.970  0.020  1.090
 SBT  C1  H13  single  0.970  0.020  1.090
 SBT  C2  C3   single  1.526  0.020  1.526
 SBT  C2  OH   single  1.418  0.020  1.418
 SBT  C2  H2   single  0.970  0.020  1.090
 SBT  C3  C4   single  1.522  0.020  1.522
 SBT  C3  H31  single  0.970  0.020  1.090
 SBT  C3  H32  single  0.970  0.020  1.090
 SBT  C4  H41  single  0.970  0.020  1.090
 SBT  C4  H42  single  0.970  0.020  1.090
 SBT  C4  H43  single  0.970  0.020  1.090
 SBT  OH  HO   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
 SBT  H13  C1  H12  108.07  3.000
 SBT  H13  C1  H11  107.59  3.000
 SBT  H12  C1  H11  107.83  3.000
 SBT  H13  C1  C2   111.10  3.000
 SBT  H12  C1  C2   111.24  3.000
 SBT  H11  C1  C2   110.86  3.000
 SBT  H2   C2  OH   104.94  3.000
 SBT  H2   C2  C3   108.16  3.000
 SBT  OH   C2  C3   111.88  3.000
 SBT  H2   C2  C1   108.47  3.000
 SBT  OH   C2  C1   111.44  3.000
 SBT  C3   C2  C1   111.63  3.000
 SBT  H32  C3  H31  105.84  3.000
 SBT  H32  C3  C4   109.53  3.000
 SBT  H31  C3  C4   110.01  3.000
 SBT  H32  C3  C2   108.28  3.000
 SBT  H31  C3  C2   109.06  3.000
 SBT  C4   C3  C2   113.80  3.000
 SBT  H43  C4  H42  107.62  3.000
 SBT  H43  C4  H41  107.51  3.000
 SBT  H42  C4  H41  107.60  3.000
 SBT  H43  C4  C3   111.15  3.000
 SBT  H42  C4  C3   111.74  3.000
 SBT  H41  C4  C3   111.02  3.000
 SBT  HO   OH  C2   107.83  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
 SBT  Var_01  H41  C4  C3  C2  178.10  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
 SBT  chir_01  C2  C1  C3  OH  negativ

