# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 15:08:05 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2-ethoxyethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCO
#
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
 ETX  ETX  '2-ethoxyethanol          '  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_ETX
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
 ETX  C2   C  CH2   0  -0.158   0.8464   0.2000  -0.5739
 ETX  O2   O  O2    0  -0.487  -0.0246  -0.1570   0.4685
 ETX  C3   C  CH2   0  -0.139   0.4032   0.3152   1.7248
 ETX  C4   C  CH3   0  -0.689  -0.5817  -0.1221   2.7857
 ETX  O1   O  OH1   0  -0.673  -0.8837   0.3140  -2.2097
 ETX  C1   C  CH2   0  -0.185   0.3270  -0.3315  -1.8855
 ETX  H21  H  HCH2  0   0.199   0.9620   1.2925  -0.6349
 ETX  H22  H  HCH2  0   0.201   1.8514  -0.2147  -0.4092
 ETX  H31  H  HCH2  0   0.195   0.4840   1.4113   1.7159
 ETX  H32  H  HCH2  0   0.195   1.4048  -0.0714   1.9602
 ETX  H41  H  HCH3  0   0.230  -0.2636   0.2496   3.7594
 ETX  H42  H  HCH3  0   0.228  -1.5799   0.2708   2.5882
 ETX  H43  H  HCH3  0   0.228  -0.6450  -1.2090   2.8468
 ETX  HO1  H  HOH1  0   0.455  -1.1776  -0.0151  -3.0635
 ETX  H11  H  HCH2  0   0.202   1.1019  -0.1523  -2.6412
 ETX  H12  H  HCH2  0   0.199   0.2008  -1.4199  -1.8126

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
 ETX  C2  O2   single  1.404  0.020  1.404
 ETX  C2  C1   single  1.508  0.020  1.508
 ETX  C2  H21  single  0.970  0.020  1.090
 ETX  C2  H22  single  0.970  0.020  1.090
 ETX  O2  C3   single  1.409  0.020  1.409
 ETX  C3  C4   single  1.512  0.020  1.512
 ETX  C3  H31  single  0.970  0.020  1.090
 ETX  C3  H32  single  0.970  0.020  1.090
 ETX  C4  H41  single  0.970  0.020  1.090
 ETX  C4  H42  single  0.970  0.020  1.090
 ETX  C4  H43  single  0.970  0.020  1.090
 ETX  O1  C1   single  1.410  0.020  1.410
 ETX  O1  HO1  single  0.850  0.020  0.980
 ETX  C1  H11  single  0.970  0.020  1.090
 ETX  C1  H12  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
 ETX  H22  C2  H21  106.66  3.000
 ETX  H22  C2  C1   108.19  3.000
 ETX  H21  C2  C1   109.76  3.000
 ETX  H22  C2  O2   111.09  3.000
 ETX  H21  C2  O2   111.02  3.000
 ETX  C1   C2  O2   110.03  3.000
 ETX  C3   O2  C2   112.85  3.000
 ETX  H32  C3  H31  106.59  3.000
 ETX  H32  C3  C4   109.97  3.000
 ETX  H31  C3  C4   109.99  3.000
 ETX  H32  C3  O2   110.48  3.000
 ETX  H31  C3  O2   110.45  3.000
 ETX  C4   C3  O2   109.32  3.000
 ETX  H43  C4  H42  108.43  3.000
 ETX  H43  C4  H41  107.86  3.000
 ETX  H42  C4  H41  107.83  3.000
 ETX  H43  C4  C3   111.43  3.000
 ETX  H42  C4  C3   111.40  3.000
 ETX  H41  C4  C3   109.76  3.000
 ETX  HO1  O1  C1   108.07  3.000
 ETX  H12  C1  H11  106.78  3.000
 ETX  H12  C1  O1   111.74  3.000
 ETX  H11  C1  O1   111.92  3.000
 ETX  H12  C1  C2   109.35  3.000
 ETX  H11  C1  C2   107.36  3.000
 ETX  O1   C1  C2   109.54  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
 ETX  Var_01  C4   C3  O2  C2  -179.53  30.0  3
 ETX  Var_02  O1   C1  C2  O2    66.01  30.0  3
 ETX  Var_03  C1   C2  O2  C3  -179.80  30.0  1
 ETX  Var_04  H41  C4  C3  O2  -179.34  30.0  3

