# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 02:35:38 2020
#   Inital geometry file: a 15 line input string
#   Ligand name: methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [CH2][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
 OMB  OMB  'methanol                 '  ligand  4  2  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OMB
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
 OMB  O    O  OC  0  -0.356   0.0386  -0.0420  -0.6397
 OMB  C    C  C2  0  -0.032   0.1333   0.2201   0.5299
 OMB  HC1  H  H   0   0.194   0.9907  -0.1059   1.1378
 OMB  HC2  H  H   0   0.194  -0.6312   0.8027   1.0660

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
 OMB  O  C    single  1.202  0.020  1.202
 OMB  C  HC1  single  0.930  0.020  1.080
 OMB  C  HC2  single  0.930  0.020  1.080

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
 OMB  HC2  C  HC1  115.40  3.000
 OMB  HC2  C  O    122.31  3.000
 OMB  HC1  C  O    122.29  3.000

