# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:57:34 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: (2R,3R)-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
 BU3  BU3  '(2R,3R)-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_BU3
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
 BU3  O6   O  OH1   0  -0.672   1.2009  -0.7170   0.8212
 BU3  C3   C  CH1   0   0.018   0.3309   0.3933   0.6819
 BU3  C4   C  CH3   0  -0.694  -0.6565   0.4722   1.8354
 BU3  C2   C  CH1   0   0.018  -0.3704   0.3905  -0.6833
 BU3  O5   O  OH1   0  -0.672  -1.2262  -0.7307  -0.8248
 BU3  C1   C  CH3   0  -0.694   0.6148   0.4846  -1.8371
 BU3  HO6  H  HOH1  0   0.440   0.6675  -1.4943   1.0172
 BU3  H3   H  HCH1  0   0.218   0.9746   1.2787   0.7116
 BU3  H41  H  HCH3  0   0.236  -0.1339   0.5102   2.7918
 BU3  H42  H  HCH3  0   0.228  -1.2749   1.3670   1.7582
 BU3  H43  H  HCH3  0   0.224  -1.3221  -0.3931   1.8458
 BU3  H2   H  HCH1  0   0.218  -1.0249   1.2680  -0.7106
 BU3  HO5  H  HOH1  0   0.440  -0.6849  -1.4965  -1.0427
 BU3  H11  H  HCH3  0   0.237   0.0906   0.5278  -2.7923
 BU3  H12  H  HCH3  0   0.229   1.2293   1.3816  -1.7531
 BU3  H13  H  HCH3  0   0.224   1.2864  -0.3761  -1.8550

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
 BU3  O6  C3   single  1.417  0.020  1.417
 BU3  O6  HO6  single  0.850  0.020  0.980
 BU3  C3  C4   single  1.520  0.020  1.520
 BU3  C3  C2   single  1.535  0.020  1.535
 BU3  C3  H3   single  0.970  0.020  1.090
 BU3  C4  H41  single  0.970  0.020  1.090
 BU3  C4  H42  single  0.970  0.020  1.090
 BU3  C4  H43  single  0.970  0.020  1.090
 BU3  C2  O5   single  1.418  0.020  1.418
 BU3  C2  C1   single  1.520  0.020  1.520
 BU3  C2  H2   single  0.970  0.020  1.090
 BU3  O5  HO5  single  0.850  0.020  0.980
 BU3  C1  H11  single  0.970  0.020  1.090
 BU3  C1  H12  single  0.970  0.020  1.090
 BU3  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
 BU3  HO6  O6  C3   108.20  3.000
 BU3  H3   C3  C2   107.11  3.000
 BU3  H3   C3  C4   108.62  3.000
 BU3  C2   C3  C4   112.22  3.000
 BU3  H3   C3  O6   105.66  3.000
 BU3  C2   C3  O6   111.50  3.000
 BU3  C4   C3  O6   111.39  3.000
 BU3  H43  C4  H42  107.77  3.000
 BU3  H43  C4  H41  108.14  3.000
 BU3  H42  C4  H41  107.77  3.000
 BU3  H43  C4  C3   111.23  3.000
 BU3  H42  C4  C3   110.93  3.000
 BU3  H41  C4  C3   110.85  3.000
 BU3  H2   C2  C1   108.60  3.000
 BU3  H2   C2  O5   105.69  3.000
 BU3  C1   C2  O5   111.38  3.000
 BU3  H2   C2  C3   107.09  3.000
 BU3  C1   C2  C3   112.27  3.000
 BU3  O5   C2  C3   111.47  3.000
 BU3  HO5  O5  C2   108.19  3.000
 BU3  H13  C1  H12  107.64  3.000
 BU3  H13  C1  H11  108.22  3.000
 BU3  H12  C1  H11  107.81  3.000
 BU3  H13  C1  C2   111.24  3.000
 BU3  H12  C1  C2   110.95  3.000
 BU3  H11  C1  C2   110.84  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
 BU3  chir_01  C3  O6  C4  C2  positiv
 BU3  chir_02  C2  O5  C3  C1  negativ

