# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 02:44:10 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 1-ethoxy-2-(2-methoxyethoxy)ethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCOC
#
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
 ME2  ME2  1-ethoxy-2-(2-methoxyethoxy)ethane  ligand  26  10  .  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_ME2
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
 ME2  C7   C  CH3   0  -0.689  -1.5547  -0.6251   3.9951
 ME2  C6   C  CH2   0  -0.140  -0.5366   0.3708   3.4868
 ME2  O3   O  O2    0  -0.487   0.0399  -0.1207   2.2988
 ME2  C5   C  CH2   0  -0.167   0.9852   0.7576   1.7452
 ME2  C4   C  CH2   0  -0.169   1.5966   0.1376   0.5152
 ME2  O2   O  O2    0  -0.485   0.6183  -0.0136  -0.4814
 ME2  C3   C  CH2   0  -0.168   1.1251  -0.6001  -1.6530
 ME2  C2   C  CH2   0  -0.169   0.0185  -0.7658  -2.6622
 ME2  O1   O  O2    0  -0.484  -0.4474   0.4932  -3.0741
 ME2  C1   C  CH3   0  -0.395  -1.4805   0.3995  -4.0201
 ME2  H71  H  HCH3  0   0.230  -1.9955  -0.2608   4.9229
 ME2  H72  H  HCH3  0   0.228  -2.3618  -0.7721   3.2768
 ME2  H73  H  HCH3  0   0.228  -1.0958  -1.5927   4.2007
 ME2  H61  H  HCH2  0   0.196  -1.0169   1.3430   3.3086
 ME2  H62  H  HCH2  0   0.196   0.2382   0.5378   4.2484
 ME2  H51  H  HCH2  0   0.203   0.5257   1.7245   1.4933
 ME2  H52  H  HCH2  0   0.204   1.7970   0.9678   2.4562
 ME2  H41  H  HCH2  0   0.206   2.4146   0.7871   0.1728
 ME2  H42  H  HCH2  0   0.203   2.0486  -0.8311   0.7736
 ME2  H31  H  HCH2  0   0.204   1.9360   0.0078  -2.0799
 ME2  H32  H  HCH2  0   0.206   1.5483  -1.5934  -1.4473
 ME2  H21  H  HCH2  0   0.205   0.4153  -1.3394  -3.5122
 ME2  H22  H  HCH2  0   0.203  -0.7960  -1.3656  -2.2304
 ME2  H11  H  HCH3  0   0.233  -1.7916   1.4098  -4.2828
 ME2  H12  H  HCH3  0   0.203  -1.1577  -0.1124  -4.9351
 ME2  H13  H  HCH3  0   0.203  -2.3517  -0.1389  -3.6274

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
 ME2  C7  C6   single  1.512  0.020  1.512
 ME2  C7  H71  single  0.970  0.020  1.090
 ME2  C7  H72  single  0.970  0.020  1.090
 ME2  C7  H73  single  0.970  0.020  1.090
 ME2  C6  O3   single  1.409  0.020  1.409
 ME2  C6  H61  single  0.970  0.020  1.090
 ME2  C6  H62  single  0.970  0.020  1.090
 ME2  O3  C5   single  1.404  0.020  1.404
 ME2  C5  C4   single  1.507  0.020  1.507
 ME2  C5  H51  single  0.970  0.020  1.090
 ME2  C5  H52  single  0.970  0.020  1.090
 ME2  C4  O2   single  1.405  0.020  1.405
 ME2  C4  H41  single  0.970  0.020  1.090
 ME2  C4  H42  single  0.970  0.020  1.090
 ME2  O2  C3   single  1.405  0.020  1.405
 ME2  C3  C2   single  1.507  0.020  1.507
 ME2  C3  H31  single  0.970  0.020  1.090
 ME2  C3  H32  single  0.970  0.020  1.090
 ME2  C2  O1   single  1.404  0.020  1.404
 ME2  C2  H21  single  0.970  0.020  1.090
 ME2  C2  H22  single  0.970  0.020  1.090
 ME2  O1  C1   single  1.404  0.020  1.404
 ME2  C1  H11  single  0.970  0.020  1.090
 ME2  C1  H12  single  0.970  0.020  1.090
 ME2  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
 ME2  H73  C7  H72  108.42  3.000
 ME2  H73  C7  H71  107.84  3.000
 ME2  H72  C7  H71  107.85  3.000
 ME2  H73  C7  C6   111.37  3.000
 ME2  H72  C7  C6   111.45  3.000
 ME2  H71  C7  C6   109.77  3.000
 ME2  H62  C6  H61  106.62  3.000
 ME2  H62  C6  O3   110.41  3.000
 ME2  H61  C6  O3   110.53  3.000
 ME2  H62  C6  C7   109.98  3.000
 ME2  H61  C6  C7   110.05  3.000
 ME2  O3   C6  C7   109.22  3.000
 ME2  C5   O3  C6   112.94  3.000
 ME2  H52  C5  H51  106.78  3.000
 ME2  H52  C5  C4   107.87  3.000
 ME2  H51  C5  C4   110.14  3.000
 ME2  H52  C5  O3   111.21  3.000
 ME2  H51  C5  O3   111.04  3.000
 ME2  C4   C5  O3   109.73  3.000
 ME2  H42  C4  H41  106.73  3.000
 ME2  H42  C4  O2   110.99  3.000
 ME2  H41  C4  O2   111.15  3.000
 ME2  H42  C4  C5   109.72  3.000
 ME2  H41  C4  C5   108.24  3.000
 ME2  O2   C4  C5   109.93  3.000
 ME2  C3   O2  C4   112.67  3.000
 ME2  H32  C3  H31  106.76  3.000
 ME2  H32  C3  C2   107.98  3.000
 ME2  H31  C3  C2   110.02  3.000
 ME2  H32  C3  O2   111.11  3.000
 ME2  H31  C3  O2   111.04  3.000
 ME2  C2   C3  O2   109.85  3.000
 ME2  H22  C2  H21  106.64  3.000
 ME2  H22  C2  O1   111.00  3.000
 ME2  H21  C2  O1   111.14  3.000
 ME2  H22  C2  C3   109.93  3.000
 ME2  H21  C2  C3   108.07  3.000
 ME2  O1   C2  C3   109.97  3.000
 ME2  C1   O1  C2   112.45  3.000
 ME2  H13  C1  H12  107.66  3.000
 ME2  H13  C1  H11  108.35  3.000
 ME2  H12  C1  H11  108.39  3.000
 ME2  H13  C1  O1   112.09  3.000
 ME2  H12  C1  O1   112.13  3.000
 ME2  H11  C1  O1   108.10  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
 ME2  Var_01  C4   C5  O3  C6  177.60  30.0  3
 ME2  Var_02  O2   C4  C5  O3   65.18  30.0  3
 ME2  Var_03  C2   C3  O2  C4  178.49  30.0  3
 ME2  Var_04  O1   C2  C3  O2   65.59  30.0  3
 ME2  Var_05  H71  C7  C6  O3  179.13  30.0  3
 ME2  Var_06  H61  C6  O3  C5   57.78  30.0  1
 ME2  Var_07  H11  C1  O1  C2  179.58  30.0  3

