# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 04:30:01 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 1,2-dimethoxyethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOC
#
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
 DXE  DXE  '1,2-dimethoxyethane      '  ligand  16  6  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DXE
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
 DXE  C4   C  CH3   0  -0.395   0.3864  -0.0402   2.7449
 DXE  O2   O  O2    0  -0.484   0.3234   0.3452   1.3965
 DXE  C3   C  CH2   0  -0.168  -0.7966  -0.1894   0.7386
 DXE  C2   C  CH2   0  -0.168  -0.8080   0.2545  -0.7014
 DXE  O1   O  O2    0  -0.484   0.2823  -0.3078  -1.3854
 DXE  C1   C  CH3   0  -0.395   0.3254   0.0784  -2.7343
 DXE  H41  H  HCH3  0   0.203   0.4689  -1.1279   2.8603
 DXE  H42  H  HCH3  0   0.233   1.2700   0.4191   3.1869
 DXE  H43  H  HCH3  0   0.203  -0.4939   0.2899   3.3105
 DXE  H31  H  HCH2  0   0.205  -1.7305   0.1524   1.2073
 DXE  H32  H  HCH2  0   0.203  -0.7991  -1.2880   0.7926
 DXE  H21  H  HCH2  0   0.203  -0.7844   1.3528  -0.7557
 DXE  H22  H  HCH2  0   0.205  -1.7611  -0.0637  -1.1475
 DXE  H11  H  HCH3  0   0.233   1.1847  -0.4060  -3.1971
 DXE  H12  H  HCH3  0   0.203  -0.5768  -0.2245  -3.2800
 DXE  H13  H  HCH3  0   0.203   0.4374   1.1634  -2.8501

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
 DXE  C4  O2   single  1.404  0.020  1.404
 DXE  C4  H41  single  0.970  0.020  1.090
 DXE  C4  H42  single  0.970  0.020  1.090
 DXE  C4  H43  single  0.970  0.020  1.090
 DXE  O2  C3   single  1.405  0.020  1.405
 DXE  C3  C2   single  1.507  0.020  1.507
 DXE  C3  H31  single  0.970  0.020  1.090
 DXE  C3  H32  single  0.970  0.020  1.090
 DXE  C2  O1   single  1.405  0.020  1.405
 DXE  C2  H21  single  0.970  0.020  1.090
 DXE  C2  H22  single  0.970  0.020  1.090
 DXE  O1  C1   single  1.404  0.020  1.404
 DXE  C1  H11  single  0.970  0.020  1.090
 DXE  C1  H12  single  0.970  0.020  1.090
 DXE  C1  H13  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
 DXE  H43  C4  H42  108.35  3.000
 DXE  H43  C4  H41  107.72  3.000
 DXE  H42  C4  H41  108.32  3.000
 DXE  H43  C4  O2   112.12  3.000
 DXE  H42  C4  O2   108.08  3.000
 DXE  H41  C4  O2   112.12  3.000
 DXE  C3   O2  C4   112.41  3.000
 DXE  H32  C3  H31  106.72  3.000
 DXE  H32  C3  C2   109.94  3.000
 DXE  H31  C3  C2   108.02  3.000
 DXE  H32  C3  O2   111.03  3.000
 DXE  H31  C3  O2   111.06  3.000
 DXE  C2   C3  O2   109.97  3.000
 DXE  H22  C2  H21  106.71  3.000
 DXE  H22  C2  O1   111.07  3.000
 DXE  H21  C2  O1   111.04  3.000
 DXE  H22  C2  C3   108.01  3.000
 DXE  H21  C2  C3   109.95  3.000
 DXE  O1   C2  C3   109.97  3.000
 DXE  C1   O1  C2   112.44  3.000
 DXE  H13  C1  H12  107.73  3.000
 DXE  H13  C1  H11  108.32  3.000
 DXE  H12  C1  H11  108.34  3.000
 DXE  H13  C1  O1   112.13  3.000
 DXE  H12  C1  O1   112.14  3.000
 DXE  H11  C1  O1   108.06  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
 DXE  Var_01  C2   C3  O2  C4  -179.84  30.0  3
 DXE  Var_02  O1   C2  C3  O2    66.29  30.0  3
 DXE  Var_03  H41  C4  O2  C3    61.27  30.0  3
 DXE  Var_04  H11  C1  O1  C2  -179.23  30.0  3

