# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:20:47 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: (2S,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
 BUD  BUD  '(2S,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_BUD
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
 BUD  C1   C  CH3   0  -0.691  -1.7777   0.7490  -0.3517
 BUD  O1   O  OH1   0  -0.676  -0.8187  -1.1654   0.7952
 BUD  C2   C  CH1   0   0.042  -0.6965  -0.3224  -0.3329
 BUD  O2   O  OH1   0  -0.676   0.8547   1.1031   0.7837
 BUD  C3   C  CH1   0   0.042   0.7095   0.2655  -0.3459
 BUD  C4   C  CH3   0  -0.691   1.7901  -0.8055  -0.3910
 BUD  H1   H  HCH3  0   0.222  -1.6712   1.3915  -1.2269
 BUD  H1A  H  HCH3  0   0.229  -2.7686   0.2930  -0.4028
 BUD  H1B  H  HCH3  0   0.230  -1.7367   1.3760   0.5387
 BUD  HO1  H  HOH1  0   0.448  -1.6929  -1.5662   0.7738
 BUD  H2   H  HCH1  0   0.197  -0.7830  -0.9075  -1.2612
 BUD  HO2  H  HOH1  0   0.448   1.7285   1.5030   0.7469
 BUD  H3   H  HCH1  0   0.197   0.7772   0.8556  -1.2726
 BUD  H4   H  HCH3  0   0.222   1.6696  -1.4433  -1.2678
 BUD  H4A  H  HCH3  0   0.229   2.7798  -0.3486  -0.4565
 BUD  H4B  H  HCH3  0   0.230   1.7656  -1.4368   0.4967

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
 BUD  C1  C2   single  1.522  0.020  1.522
 BUD  C1  H1   single  0.970  0.020  1.090
 BUD  C1  H1A  single  0.970  0.020  1.090
 BUD  C1  H1B  single  0.970  0.020  1.090
 BUD  O1  C2   single  1.414  0.020  1.414
 BUD  O1  HO1  single  0.850  0.020  0.980
 BUD  C2  C3   single  1.524  0.020  1.524
 BUD  C2  H2   single  0.970  0.020  1.090
 BUD  C3  O2   single  1.414  0.020  1.414
 BUD  O2  HO2  single  0.850  0.020  0.980
 BUD  C3  C4   single  1.522  0.020  1.522
 BUD  C3  H3   single  0.970  0.020  1.090
 BUD  C4  H4   single  0.970  0.020  1.090
 BUD  C4  H4A  single  0.970  0.020  1.090
 BUD  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
 BUD  H1B  C1  H1A  108.22  3.000
 BUD  H1B  C1  H1   108.24  3.000
 BUD  H1A  C1  H1   107.28  3.000
 BUD  H1B  C1  C2   111.60  3.000
 BUD  H1A  C1  C2   110.56  3.000
 BUD  H1   C1  C2   110.80  3.000
 BUD  HO1  O1  C2   108.01  3.000
 BUD  H2   C2  C3   105.69  3.000
 BUD  H2   C2  O1   110.44  3.000
 BUD  C3   C2  O1   108.46  3.000
 BUD  H2   C2  C1   107.93  3.000
 BUD  C3   C2  C1   112.56  3.000
 BUD  O1   C2  C1   111.60  3.000
 BUD  HO2  O2  C3   108.00  3.000
 BUD  H3   C3  C4   107.98  3.000
 BUD  H3   C3  O2   110.42  3.000
 BUD  C4   C3  O2   111.57  3.000
 BUD  H3   C3  C2   105.71  3.000
 BUD  C4   C3  C2   112.57  3.000
 BUD  O2   C3  C2   108.45  3.000
 BUD  H4B  C4  H4A  108.16  3.000
 BUD  H4B  C4  H4   108.27  3.000
 BUD  H4A  C4  H4   107.25  3.000
 BUD  H4B  C4  C3   111.57  3.000
 BUD  H4A  C4  C3   110.54  3.000
 BUD  H4   C4  C3   110.90  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
 BUD  chir_01  C2  C1  O1  C3  positiv
 BUD  chir_02  C3  O2  C2  C4  positiv

