# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:05:18 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: (3R)-butane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)CCO
#
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
 BU4  BU4  '(3R)-butane-1,3-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_BU4
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
 BU4  C1   C  CH2   0  -0.140  -1.4529  -0.2880  -0.2522
 BU4  O1   O  OH1   0  -0.677  -2.6490   0.3469   0.1535
 BU4  C2   C  CH2   0  -0.465  -0.2795   0.5634   0.1966
 BU4  C3   C  CH1   0   0.040   1.0625   0.0417  -0.2917
 BU4  O3   O  OH1   0  -0.676   1.2439  -1.2560   0.2489
 BU4  C4   C  CH3   0  -0.683   2.2013   0.9712   0.1009
 BU4  H1   H  HCH2  0   0.197  -1.3718  -1.2929   0.1770
 BU4  H1A  H  HCH2  0   0.183  -1.4159  -0.4049  -1.3445
 BU4  HO1  H  HOH1  0   0.452  -3.3836  -0.2308  -0.0706
 BU4  H2   H  HCH2  0   0.228  -0.4081   1.5786  -0.1894
 BU4  H2A  H  HCH2  0   0.222  -0.2677   0.6382   1.2894
 BU4  H3   H  HCH1  0   0.194   1.0278  -0.0107  -1.3903
 BU4  HO3  H  HOH1  0   0.448   2.0585  -1.6199  -0.1112
 BU4  H4   H  HCH3  0   0.222   2.2708   1.0703   1.1858
 BU4  H4A  H  HCH3  0   0.231   3.1588   0.5980  -0.2679
 BU4  H4B  H  HCH3  0   0.225   2.0542   1.9660  -0.3219

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
 BU4  C1  O1   single  1.414  0.020  1.414
 BU4  C1  C2   single  1.518  0.020  1.518
 BU4  C2  C3   single  1.520  0.020  1.520
 BU4  C3  O3   single  1.417  0.020  1.417
 BU4  C3  C4   single  1.521  0.020  1.521
 BU4  C1  H1   single  0.970  0.020  1.090
 BU4  C1  H1A  single  0.970  0.020  1.090
 BU4  O1  HO1  single  0.850  0.020  0.980
 BU4  C2  H2   single  0.970  0.020  1.090
 BU4  C2  H2A  single  0.970  0.020  1.090
 BU4  C3  H3   single  0.970  0.020  1.090
 BU4  O3  HO3  single  0.850  0.020  0.980
 BU4  C4  H4   single  0.970  0.020  1.090
 BU4  C4  H4A  single  0.970  0.020  1.090
 BU4  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
 BU4  H1A  C1  H1   106.81  3.000
 BU4  H1A  C1  C2   109.12  3.000
 BU4  H1   C1  C2   109.97  3.000
 BU4  H1A  C1  O1   111.19  3.000
 BU4  H1   C1  O1   111.23  3.000
 BU4  C2   C1  O1   108.50  3.000
 BU4  HO1  O1  C1   108.05  3.000
 BU4  H2A  C2  H2   106.86  3.000
 BU4  H2A  C2  C3   109.53  3.000
 BU4  H2   C2  C3   108.00  3.000
 BU4  H2A  C2  C1   109.97  3.000
 BU4  H2   C2  C1   108.99  3.000
 BU4  C3   C2  C1   113.26  3.000
 BU4  H3   C3  C4   108.08  3.000
 BU4  H3   C3  O3   109.95  3.000
 BU4  C4   C3  O3   111.42  3.000
 BU4  H3   C3  C2   108.01  3.000
 BU4  C4   C3  C2   111.60  3.000
 BU4  O3   C3  C2   107.74  3.000
 BU4  HO3  O3  C3   108.17  3.000
 BU4  H4B  C4  H4A  107.40  3.000
 BU4  H4B  C4  H4   108.11  3.000
 BU4  H4A  C4  H4   108.12  3.000
 BU4  H4B  C4  C3   110.87  3.000
 BU4  H4A  C4  C3   111.13  3.000
 BU4  H4   C4  C3   111.07  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
 BU4  Var_01  C3  C2  C1  O1  -174.92  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
 BU4  chir_01  C3  C2  O3  C4  positiv

