# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:57:56 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: (3S)-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
 BU2  BU2  '(3S)-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_BU2
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
 BU2  C1    C  CH2   0  -0.135   0.2976  -0.3103  -1.4579
 BU2  O1    O  OH1   0  -0.677  -0.3325   0.1161  -2.6491
 BU2  C2    C  CH2   0  -0.478  -0.5425   0.1376  -0.2769
 BU2  C3    C  CH1   0   0.021   0.0046  -0.3425   1.0635
 BU2  O3    O  OH1   0  -0.668   1.3337   0.0983   1.2837
 BU2  C4    C  CH3   0  -0.678  -0.9100   0.0541   2.2131
 BU2  HC11  H  HCH2  0   0.193   1.3086   0.1041  -1.3730
 BU2  HC12  H  HCH2  0   0.185   0.4003  -1.4043  -1.4319
 BU2  HO1   H  HOH1  0   0.451   0.2365  -0.1191  -3.3872
 BU2  HC21  H  HCH2  0   0.227  -1.5590  -0.2502  -0.3931
 BU2  HC22  H  HCH2  0   0.221  -0.6236   1.2309  -0.2702
 BU2  HC3   H  HCH1  0   0.218   0.0711  -1.4352   1.0363
 BU2  HO3   H  HOH1  0   0.440   1.3248   1.0610   1.3228
 BU2  HC41  H  HCH3  0   0.235  -0.5260  -0.3167   3.1642
 BU2  HC42  H  HCH3  0   0.220  -1.0031   1.1408   2.2845
 BU2  HC43  H  HCH3  0   0.226  -1.9118  -0.3544   2.0749

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
 BU2  C1  O1    single  1.413  0.020  1.413
 BU2  C1  C2    single  1.517  0.020  1.517
 BU2  C1  HC11  single  0.970  0.020  1.090
 BU2  C1  HC12  single  0.970  0.020  1.090
 BU2  O1  HO1   single  0.850  0.020  0.980
 BU2  C2  C3    single  1.525  0.020  1.525
 BU2  C2  HC21  single  0.970  0.020  1.090
 BU2  C2  HC22  single  0.970  0.020  1.090
 BU2  C3  O3    single  1.417  0.020  1.417
 BU2  C3  C4    single  1.522  0.020  1.522
 BU2  C3  HC3   single  0.970  0.020  1.090
 BU2  O3  HO3   single  0.850  0.020  0.980
 BU2  C4  HC41  single  0.970  0.020  1.090
 BU2  C4  HC42  single  0.970  0.020  1.090
 BU2  C4  HC43  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
 BU2  HC12  C1  HC11  106.75  3.000
 BU2  HC12  C1  C2    109.10  3.000
 BU2  HC11  C1  C2    109.81  3.000
 BU2  HC12  C1  O1    111.21  3.000
 BU2  HC11  C1  O1    111.25  3.000
 BU2  C2    C1  O1    108.68  3.000
 BU2  HO1   O1  C1    108.03  3.000
 BU2  HC22  C2  HC21  106.58  3.000
 BU2  HC22  C2  C3    109.57  3.000
 BU2  HC21  C2  C3    108.36  3.000
 BU2  HC22  C2  C1    109.89  3.000
 BU2  HC21  C2  C1    109.10  3.000
 BU2  C3    C2  C1    113.12  3.000
 BU2  HC3   C3  C4    108.38  3.000
 BU2  HC3   C3  O3    104.91  3.000
 BU2  C4    C3  O3    111.42  3.000
 BU2  HC3   C3  C2    108.30  3.000
 BU2  C4    C3  C2    111.49  3.000
 BU2  O3    C3  C2    112.02  3.000
 BU2  HO3   O3  C3    107.96  3.000
 BU2  HC43  C4  HC42  107.60  3.000
 BU2  HC43  C4  HC41  107.86  3.000
 BU2  HC42  C4  HC41  108.12  3.000
 BU2  HC43  C4  C3    111.02  3.000
 BU2  HC42  C4  C3    111.08  3.000
 BU2  HC41  C4  C3    111.02  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
 BU2  Var_01  C3  C2  C1  O1  176.61  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
 BU2  chir_01  C3  C2  O3  C4  negativ

