# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:58:26 2022
#   Inital geometry file: a 19 line input string
#   Ligand name: methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO
#
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
 MOH  MOH  'methanol                 '  ligand  6  2  .  2013-02-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MOH
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
 MOH  C   C  CH3   0  -0.389  17.5778  15.5668  5.2344
 MOH  O   O  OH1   0  -0.670  18.9404  15.3601  4.9448
 MOH  H1  H  HCH3  0   0.218  17.4652  15.5746  6.3184
 MOH  H2  H  HCH3  0   0.197  17.2002  16.5227  4.8554
 MOH  H3  H  HCH3  0   0.197  16.9324  14.7739  4.8405
 MOH  HO  H  HOH1  0   0.447  19.0446  15.3587  3.9898

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
 MOH  C  O   single  1.408  0.020  1.408
 MOH  C  H1  single  0.970  0.020  1.090
 MOH  C  H2  single  0.970  0.020  1.090
 MOH  C  H3  single  0.970  0.020  1.090
 MOH  O  HO  single  0.850  0.020  0.980

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
 MOH  H3  C  H2  107.71  3.000
 MOH  H3  C  H1  107.57  3.000
 MOH  H2  C  H1  107.60  3.000
 MOH  H3  C  O   112.94  3.000
 MOH  H2  C  O   112.98  3.000
 MOH  H1  C  O   107.79  3.000
 MOH  HO  O  C   108.03  3.000

