# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 21:32:22 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: propane-2,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)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
 BA9  BA9  'propane-2,2-diol         '  ligand  13  5  .  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_BA9
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
 BA9  O1  O  OH1   0  -0.663   1.0996  -0.0534  -0.8578
 BA9  C   C  CT    0   0.444   0.0137  -0.0201   0.0329
 BA9  O   O  OH1   0  -0.663  -1.0819  -0.0081  -0.8463
 BA9  C2  C  CH3   0  -0.703  -0.0072  -1.2680   0.9143
 BA9  C1  C  CH3   0  -0.703   0.0457   1.2484   0.8839
 BA9  H1  H  HOH1  0   0.452   1.9153  -0.0654  -0.3473
 BA9  H2  H  HOH1  0   0.452  -1.8925   0.0154  -0.3279
 BA9  H3  H  HCH3  0   0.227   0.8745  -1.3073   1.5568
 BA9  H4  H  HCH3  0   0.227  -0.8833  -1.2720   1.5652
 BA9  H5  H  HCH3  0   0.239  -0.0280  -2.1729   0.3054
 BA9  H6  H  HCH3  0   0.239   0.0558   2.1386   0.2534
 BA9  H7  H  HCH3  0   0.227  -0.8250   1.3022   1.5400
 BA9  H8  H  HCH3  0   0.227   0.9326   1.2690   1.5201

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
 BA9  C1  C   single  1.528  0.020  1.528
 BA9  O1  C   single  1.405  0.020  1.405
 BA9  C   C2  single  1.528  0.020  1.528
 BA9  C   O   single  1.405  0.020  1.405
 BA9  O1  H1  single  0.850  0.020  0.980
 BA9  O   H2  single  0.850  0.020  0.980
 BA9  C2  H3  single  0.970  0.020  1.090
 BA9  C2  H4  single  0.970  0.020  1.090
 BA9  C2  H5  single  0.970  0.020  1.090
 BA9  C1  H6  single  0.970  0.020  1.090
 BA9  C1  H7  single  0.970  0.020  1.090
 BA9  C1  H8  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
 BA9  H1  O1  C   108.61  3.000
 BA9  C1  C   C2  110.92  3.000
 BA9  C2  C   O   110.94  3.000
 BA9  C1  C   O   110.97  3.000
 BA9  O   C   O1  101.90  3.000
 BA9  C2  C   O1  110.91  3.000
 BA9  C1  C   O1  110.89  3.000
 BA9  H2  O   C   108.66  3.000
 BA9  H5  C2  H4  108.33  3.000
 BA9  H5  C2  H3  108.30  3.000
 BA9  H4  C2  H3  107.29  3.000
 BA9  H5  C2  C   110.84  3.000
 BA9  H4  C2  C   110.98  3.000
 BA9  H3  C2  C   110.97  3.000
 BA9  H8  C1  H7  107.27  3.000
 BA9  H8  C1  H6  108.30  3.000
 BA9  H7  C1  H6  108.33  3.000
 BA9  H8  C1  C   110.93  3.000
 BA9  H7  C1  C   111.04  3.000
 BA9  H6  C1  C   110.84  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
 BA9  Var_01  H6  C1  C  O1  56.56  30.0  3
 BA9  Var_02  H3  C2  C  O1  64.19  30.0  3

