# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 04:55:33 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: 2-methoxyethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCO
#
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
 MXE  MXE  '2-methoxyethanol         '  ligand  13  5  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MXE
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
 MXE  O1   O  OH1   0  -0.672   0.6657  -0.2503  -1.8325
 MXE  C1   C  CH2   0  -0.184  -0.5414   0.2369  -1.2925
 MXE  C2   C  CH2   0  -0.159  -0.6971  -0.2546   0.1238
 MXE  O2   O  O2    0  -0.484   0.3064   0.2967   0.9380
 MXE  C3   C  CH3   0  -0.394   0.2192  -0.1403   2.2688
 MXE  HO1  H  HOH1  0   0.455   0.7258   0.0473  -2.7444
 MXE  H11  H  HCH2  0   0.202  -1.4142  -0.1149  -1.8571
 MXE  H12  H  HCH2  0   0.199  -0.5789   1.3342  -1.3032
 MXE  H21  H  HCH2  0   0.200  -0.6604  -1.3541   0.1447
 MXE  H22  H  HCH2  0   0.202  -1.6968   0.0349   0.4780
 MXE  H31  H  HCH3  0   0.232   1.0260   0.3274   2.8325
 MXE  H32  H  HCH3  0   0.202  -0.7338   0.1390   2.7351
 MXE  H33  H  HCH3  0   0.203   0.3260  -1.2288   2.3546

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
 MXE  O1  C1   single  1.409  0.020  1.409
 MXE  O1  HO1  single  0.850  0.020  0.980
 MXE  C1  C2   single  1.507  0.020  1.507
 MXE  C1  H11  single  0.970  0.020  1.090
 MXE  C1  H12  single  0.970  0.020  1.090
 MXE  C2  O2   single  1.405  0.020  1.405
 MXE  C2  H21  single  0.970  0.020  1.090
 MXE  C2  H22  single  0.970  0.020  1.090
 MXE  O2  C3   single  1.403  0.020  1.403
 MXE  C3  H31  single  0.970  0.020  1.090
 MXE  C3  H32  single  0.970  0.020  1.090
 MXE  C3  H33  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
 MXE  HO1  O1  C1   108.06  3.000
 MXE  H12  C1  H11  106.76  3.000
 MXE  H12  C1  C2   109.36  3.000
 MXE  H11  C1  C2   107.26  3.000
 MXE  H12  C1  O1   111.78  3.000
 MXE  H11  C1  O1   111.92  3.000
 MXE  C2   C1  O1   109.62  3.000
 MXE  H22  C2  H21  106.70  3.000
 MXE  H22  C2  O2   111.07  3.000
 MXE  H21  C2  O2   110.94  3.000
 MXE  H22  C2  C1   108.10  3.000
 MXE  H21  C2  C1   109.89  3.000
 MXE  O2   C2  C1   110.05  3.000
 MXE  C3   O2  C2   112.52  3.000
 MXE  H33  C3  H32  107.70  3.000
 MXE  H33  C3  H31  108.26  3.000
 MXE  H32  C3  H31  108.30  3.000
 MXE  H33  C3  O2   112.15  3.000
 MXE  H32  C3  O2   112.19  3.000
 MXE  H31  C3  O2   108.11  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
 MXE  Var_01  O2   C2  C1  O1   65.34  30.0  3
 MXE  Var_02  H31  C3  O2  C2  179.97  30.0  3

