# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 18:44:43 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-[2-(2-methoxyethoxy)ethoxy]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOCCOCCO
#
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
 TOE  TOE  2-[2-(2-methoxyethoxy)ethoxy]ethanol  ligand  27  11  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TOE
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
 TOE  O2'  O  OH1   0  -0.672  -4.0842   0.8647  -1.1354
 TOE  CA'  C  CH2   0  -0.185  -3.6688   1.2745   0.1474
 TOE  CB'  C  CH2   0  -0.160  -3.0220   0.1167   0.8637
 TOE  OC'  O  O2    0  -0.485  -1.8397  -0.2547   0.2013
 TOE  CD'  C  CH2   0  -0.169  -1.1603  -1.3017   0.8449
 TOE  CE'  C  CH2   0  -0.168   0.0451  -1.7003   0.0327
 TOE  OF'  O  O2    0  -0.485   0.9668  -0.6411  -0.0074
 TOE  CG'  C  CH2   0  -0.168   2.0974  -0.9377  -0.7866
 TOE  CH'  C  CH2   0  -0.169   3.0231   0.2506  -0.8251
 TOE  OI'  O  O2    0  -0.484   3.5470   0.4938   0.4547
 TOE  CK'  C  CH3   0  -0.394   4.4527   1.5664   0.4680
 TOE  H1   H  HOH1  0   0.455  -4.4567   1.6277  -1.5857
 TOE  H2   H  HCH2  0   0.201  -2.9595   2.1106   0.0979
 TOE  H3   H  HCH2  0   0.201  -4.5124   1.6109   0.7635
 TOE  H4   H  HCH2  0   0.203  -2.8164   0.4277   1.8974
 TOE  H5   H  HCH2  0   0.202  -3.7224  -0.7297   0.9208
 TOE  H6   H  HCH2  0   0.204  -0.8521  -1.0084   1.8591
 TOE  H7   H  HCH2  0   0.206  -1.8035  -2.1866   0.9520
 TOE  H8   H  HCH2  0   0.206   0.4876  -2.5949   0.4929
 TOE  H9   H  HCH2  0   0.203  -0.2691  -1.9873  -0.9813
 TOE  H10  H  HCH2  0   0.204   2.6298  -1.8157  -0.3926
 TOE  H11  H  HCH2  0   0.206   1.8114  -1.1780  -1.8202
 TOE  H12  H  HCH2  0   0.205   3.8245   0.0320  -1.5455
 TOE  H13  H  HCH2  0   0.203   2.4860   1.1311  -1.2073
 TOE  H14  H  HCH3  0   0.203   3.9809   2.5099   0.1675
 TOE  H15  H  HCH3  0   0.233   4.8279   1.6801   1.4845
 TOE  H16  H  HCH3  0   0.203   5.3070   1.3922  -0.1977

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
 TOE  CK'  OI'  single  1.404  0.020  1.404
 TOE  OI'  CH'  single  1.404  0.020  1.404
 TOE  CH'  CG'  single  1.507  0.020  1.507
 TOE  CG'  OF'  single  1.405  0.020  1.405
 TOE  CE'  OF'  single  1.405  0.020  1.405
 TOE  CE'  CD'  single  1.507  0.020  1.507
 TOE  CA'  O2'  single  1.409  0.020  1.409
 TOE  CA'  CB'  single  1.507  0.020  1.507
 TOE  OC'  CB'  single  1.405  0.020  1.405
 TOE  OC'  CD'  single  1.404  0.020  1.404
 TOE  O2'  H1   single  0.850  0.020  0.980
 TOE  CA'  H2   single  0.970  0.020  1.090
 TOE  CA'  H3   single  0.970  0.020  1.090
 TOE  CB'  H4   single  0.970  0.020  1.090
 TOE  CB'  H5   single  0.970  0.020  1.090
 TOE  CD'  H6   single  0.970  0.020  1.090
 TOE  CD'  H7   single  0.970  0.020  1.090
 TOE  CE'  H8   single  0.970  0.020  1.090
 TOE  CE'  H9   single  0.970  0.020  1.090
 TOE  CG'  H10  single  0.970  0.020  1.090
 TOE  CG'  H11  single  0.970  0.020  1.090
 TOE  CH'  H12  single  0.970  0.020  1.090
 TOE  CH'  H13  single  0.970  0.020  1.090
 TOE  CK'  H14  single  0.970  0.020  1.090
 TOE  CK'  H15  single  0.970  0.020  1.090
 TOE  CK'  H16  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
 TOE  H1   O2'  CA'  108.05  3.000
 TOE  H3   CA'  H2   106.77  3.000
 TOE  H3   CA'  CB'  107.37  3.000
 TOE  H2   CA'  CB'  109.23  3.000
 TOE  H3   CA'  O2'  111.94  3.000
 TOE  H2   CA'  O2'  111.78  3.000
 TOE  CB'  CA'  O2'  109.61  3.000
 TOE  H5   CB'  H4   106.74  3.000
 TOE  H5   CB'  OC'  110.90  3.000
 TOE  H4   CB'  OC'  111.15  3.000
 TOE  H5   CB'  CA'  110.03  3.000
 TOE  H4   CB'  CA'  108.05  3.000
 TOE  OC'  CB'  CA'  109.88  3.000
 TOE  CD'  OC'  CB'  112.84  3.000
 TOE  H7   CD'  H6   106.78  3.000
 TOE  H7   CD'  CE'  107.91  3.000
 TOE  H6   CD'  CE'  110.08  3.000
 TOE  H7   CD'  OC'  111.21  3.000
 TOE  H6   CD'  OC'  111.06  3.000
 TOE  CE'  CD'  OC'  109.71  3.000
 TOE  H9   CE'  H8   106.78  3.000
 TOE  H9   CE'  OF'  110.97  3.000
 TOE  H8   CE'  OF'  111.20  3.000
 TOE  H9   CE'  CD'  109.72  3.000
 TOE  H8   CE'  CD'  108.16  3.000
 TOE  OF'  CE'  CD'  109.93  3.000
 TOE  CG'  OF'  CE'  112.63  3.000
 TOE  H11  CG'  H10  106.76  3.000
 TOE  H11  CG'  CH'  107.95  3.000
 TOE  H10  CG'  CH'  109.96  3.000
 TOE  H11  CG'  OF'  111.00  3.000
 TOE  H10  CG'  OF'  111.07  3.000
 TOE  CH'  CG'  OF'  110.01  3.000
 TOE  H13  CH'  H12  106.70  3.000
 TOE  H13  CH'  OI'  111.12  3.000
 TOE  H12  CH'  OI'  111.08  3.000
 TOE  H13  CH'  CG'  109.89  3.000
 TOE  H12  CH'  CG'  107.92  3.000
 TOE  OI'  CH'  CG'  110.03  3.000
 TOE  CK'  OI'  CH'  112.44  3.000
 TOE  H16  CK'  H15  108.34  3.000
 TOE  H16  CK'  H14  107.78  3.000
 TOE  H15  CK'  H14  108.30  3.000
 TOE  H16  CK'  OI'  112.04  3.000
 TOE  H15  CK'  OI'  108.10  3.000
 TOE  H14  CK'  OI'  112.15  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
 TOE  Var_01  OC'  CB'  CA'  O2'   65.17  30.0  3
 TOE  Var_02  CE'  CD'  OC'  CB'  176.46  30.0  3
 TOE  Var_03  OF'  CE'  CD'  OC'   65.09  30.0  1
 TOE  Var_04  CH'  CG'  OF'  CE'  178.20  30.0  1
 TOE  Var_05  OI'  CH'  CG'  OF'   66.01  30.0  1
 TOE  Var_06  H14  CK'  OI'  CH'   61.75  30.0  3

