# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 20:32:23 2020
#   Inital geometry file: a 25 line input string
#   Ligand name: dimethyl ether
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC
#
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
 2F2  2F2  'dimethyl ether           '  ligand  9  3  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2F2
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
 2F2  C1  C  CH3   0  -0.393   1.1547  -0.2100   0.0182
 2F2  O   O  O2    0  -0.483  -0.0083   0.5726  -0.0488
 2F2  C   C  CH3   0  -0.393  -1.1739  -0.2086  -0.0205
 2F2  H1  H  HCH3  0   0.202   1.1986  -0.8055   0.9387
 2F2  H2  H  HCH3  0   0.202   1.2365  -0.9015  -0.8298
 2F2  H3  H  HCH3  0   0.231   2.0162   0.4570   0.0005
 2F2  H4  H  HCH3  0   0.202  -1.2283  -0.8998  -0.8709
 2F2  H5  H  HCH3  0   0.202  -1.2488  -0.8040   0.8982
 2F2  H6  H  HCH3  0   0.231  -2.0333   0.4597  -0.0668

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
 2F2  C   O   single  1.403  0.020  1.403
 2F2  C1  O   single  1.403  0.020  1.403
 2F2  C1  H1  single  0.970  0.020  1.090
 2F2  C1  H2  single  0.970  0.020  1.090
 2F2  C1  H3  single  0.970  0.020  1.090
 2F2  C   H4  single  0.970  0.020  1.090
 2F2  C   H5  single  0.970  0.020  1.090
 2F2  C   H6  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
 2F2  H3  C1  H2  108.32  3.000
 2F2  H3  C1  H1  108.31  3.000
 2F2  H2  C1  H1  107.66  3.000
 2F2  H3  C1  O   108.24  3.000
 2F2  H2  C1  O   112.10  3.000
 2F2  H1  C1  O   112.08  3.000
 2F2  C   O   C1  112.14  3.000
 2F2  H6  C   H5  108.33  3.000
 2F2  H6  C   H4  108.31  3.000
 2F2  H5  C   H4  107.68  3.000
 2F2  H6  C   O   108.23  3.000
 2F2  H5  C   O   112.07  3.000
 2F2  H4  C   O   112.10  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
 2F2  Var_01  H4  C   O  C1  -61.09  30.0  3
 2F2  Var_02  H1  C1  O  C   -60.13  30.0  3

