# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:09:33 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: (2R,3S)-butane-2,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)[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
 BU9  BU9  '(2R,3S)-butane-2,3-diol  '  ligand  16  6  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BU9
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
 BU9  C03   C  CH3   0  -0.687   1.4614   1.3038  -0.0777
 BU9  C04   C  CH1   0   0.041   0.6867   0.0490   0.2984
 BU9  O06   O  OH1   0  -0.676   1.3672  -1.1172  -0.1227
 BU9  C05   C  CH1   0   0.041  -0.6979  -0.0005  -0.3461
 BU9  C01   C  CH3   0  -0.687  -1.4709  -1.2570   0.0282
 BU9  O6    O  OH1   0  -0.676  -1.3787   1.1643   0.0782
 BU9  H011  H  HCH3  0   0.229  -2.4768  -1.2267  -0.3969
 BU9  H012  H  HCH3  0   0.231  -0.9862  -2.1546  -0.3514
 BU9  H013  H  HCH3  0   0.220  -1.5665  -1.3516   1.1121
 BU9  H05   H  HCH1  0   0.192  -0.5581   0.0132  -1.4386
 BU9  H031  H  HCH3  0   0.220   1.5641   1.3936  -1.1613
 BU9  H032  H  HCH3  0   0.231   0.9739   2.2031   0.2948
 BU9  H033  H  HCH3  0   0.229   2.4646   1.2771   0.3539
 BU9  H04   H  HCH1  0   0.192   0.5460   0.0379   1.3906
 BU9  H06   H  HOH1  0   0.451   2.2378  -1.1164   0.2859
 BU9  H6    H  HOH1  0   0.451  -2.2520   1.1611  -0.3245

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
 BU9  C01  C05   single  1.522  0.020  1.522
 BU9  C03  C04   single  1.522  0.020  1.522
 BU9  C04  C05   single  1.528  0.020  1.528
 BU9  C04  O06   single  1.414  0.020  1.414
 BU9  C05  O6    single  1.414  0.020  1.414
 BU9  C01  H011  single  0.970  0.020  1.090
 BU9  C01  H012  single  0.970  0.020  1.090
 BU9  C01  H013  single  0.970  0.020  1.090
 BU9  C05  H05   single  0.970  0.020  1.090
 BU9  C03  H031  single  0.970  0.020  1.090
 BU9  C03  H032  single  0.970  0.020  1.090
 BU9  C03  H033  single  0.970  0.020  1.090
 BU9  C04  H04   single  0.970  0.020  1.090
 BU9  O06  H06   single  0.850  0.020  0.980
 BU9  O6   H6    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
 BU9  H033  C03  H032  107.23  3.000
 BU9  H033  C03  H031  107.92  3.000
 BU9  H032  C03  H031  108.28  3.000
 BU9  H033  C03  C04   110.47  3.000
 BU9  H032  C03  C04   111.63  3.000
 BU9  H031  C03  C04   111.15  3.000
 BU9  H04   C04  C05   107.59  3.000
 BU9  H04   C04  O06   110.39  3.000
 BU9  C05   C04  O06   106.48  3.000
 BU9  H04   C04  C03   108.57  3.000
 BU9  O06   C04  C03   111.18  3.000
 BU9  C05   C04  C03   112.57  3.000
 BU9  H06   O06  C04   107.96  3.000
 BU9  H05   C05  O6    110.39  3.000
 BU9  H05   C05  C01   108.58  3.000
 BU9  O6    C05  C01   111.20  3.000
 BU9  H05   C05  C04   107.63  3.000
 BU9  O6    C05  C04   106.44  3.000
 BU9  C01   C05  C04   112.53  3.000
 BU9  H013  C01  H012  108.28  3.000
 BU9  H013  C01  H011  107.93  3.000
 BU9  H012  C01  H011  107.29  3.000
 BU9  H013  C01  C05   111.10  3.000
 BU9  H012  C01  C05   111.65  3.000
 BU9  H011  C01  C05   110.43  3.000
 BU9  H6    O6   C05   107.98  3.000

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
 BU9  chir_01  C04  C03  C05  O06  negativ
 BU9  chir_02  C05  O6   C04  C01  negativ

