# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 15:32:29 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: diethyl ether
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCC
#
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
 ETZ  ETZ  'diethyl ether            '  ligand  15  5  .  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_ETZ
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
 ETZ  O1   O  O2    0  -0.488   0.0092  -0.2540  -0.0314
 ETZ  C1   C  CH3   0  -0.690  -2.3663  -0.4197  -0.0441
 ETZ  C2   C  CH2   0  -0.139  -1.1734   0.5105  -0.0272
 ETZ  C3   C  CH2   0  -0.139   1.1774   0.5322  -0.0155
 ETZ  C4   C  CH3   0  -0.690   2.3872  -0.3760  -0.0187
 ETZ  H1   H  HCH3  0   0.228  -2.3675  -1.0467  -0.9364
 ETZ  H2   H  HCH3  0   0.228  -2.3770  -1.0671   0.8335
 ETZ  H3   H  HCH3  0   0.230  -3.2893   0.1599  -0.0425
 ETZ  H4   H  HCH2  0   0.194  -1.2119   1.1563   0.8617
 ETZ  H5   H  HCH2  0   0.194  -1.2042   1.1777  -0.9004
 ETZ  H6   H  HCH2  0   0.194   1.2052   1.1992  -0.8888
 ETZ  H7   H  HCH2  0   0.194   1.1949   1.1789   0.8734
 ETZ  H8   H  HCH3  0   0.228   2.3979  -1.0252   0.8576
 ETZ  H9   H  HCH3  0   0.228   2.4118  -1.0014  -0.9119
 ETZ  H10  H  HCH3  0   0.230   3.2996   0.2198  -0.0033

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
 ETZ  C4  C3   single  1.513  0.020  1.513
 ETZ  C3  O1   single  1.408  0.020  1.408
 ETZ  O1  C2   single  1.408  0.020  1.408
 ETZ  C2  C1   single  1.513  0.020  1.513
 ETZ  C1  H1   single  0.970  0.020  1.090
 ETZ  C1  H2   single  0.970  0.020  1.090
 ETZ  C1  H3   single  0.970  0.020  1.090
 ETZ  C2  H4   single  0.970  0.020  1.090
 ETZ  C2  H5   single  0.970  0.020  1.090
 ETZ  C3  H6   single  0.970  0.020  1.090
 ETZ  C3  H7   single  0.970  0.020  1.090
 ETZ  C4  H8   single  0.970  0.020  1.090
 ETZ  C4  H9   single  0.970  0.020  1.090
 ETZ  C4  H10  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
 ETZ  C3   O1  C2  113.18  3.000
 ETZ  H3   C1  H2  107.83  3.000
 ETZ  H3   C1  H1  107.82  3.000
 ETZ  H2   C1  H1  108.48  3.000
 ETZ  H3   C1  C2  109.93  3.000
 ETZ  H2   C1  C2  111.34  3.000
 ETZ  H1   C1  C2  111.32  3.000
 ETZ  H5   C2  H4  106.54  3.000
 ETZ  H5   C2  C1  110.01  3.000
 ETZ  H4   C2  C1  110.03  3.000
 ETZ  H5   C2  O1  110.53  3.000
 ETZ  H4   C2  O1  110.53  3.000
 ETZ  C1   C2  O1  109.17  3.000
 ETZ  H7   C3  H6  106.56  3.000
 ETZ  H7   C3  C4  110.01  3.000
 ETZ  H6   C3  C4  110.02  3.000
 ETZ  H7   C3  O1  110.53  3.000
 ETZ  H6   C3  O1  110.53  3.000
 ETZ  C4   C3  O1  109.16  3.000
 ETZ  H10  C4  H9  107.83  3.000
 ETZ  H10  C4  H8  107.81  3.000
 ETZ  H9   C4  H8  108.46  3.000
 ETZ  H10  C4  C3  109.95  3.000
 ETZ  H9   C4  C3  111.35  3.000
 ETZ  H8   C4  C3  111.31  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
 ETZ  Var_01  C4  C3  O1  C2  179.89  30.0  1
 ETZ  Var_02  H8  C4  C3  O1  -60.42  30.0  3
 ETZ  Var_03  H1  C1  C2  O1  -60.52  30.0  3
 ETZ  Var_04  H4  C2  O1  C3  -58.80  30.0  3

