# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:41:58 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: [2-(2-hydroxyethoxy)ethoxy]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCC(O)=O
#
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
 TEG  TEG  '[2-(2-hydroxyethoxy)ethoxy]acetic acid'  ligand  22  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 PERFECT
;

data_comp_TEG
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
 TEG  CAB  C  C      0   0.365   3.2186  -0.5400  -0.0375
 TEG  CAC  C  CH2    0  -0.275   2.3007   0.5673   0.5020
 TEG  CAF  C  CH2    0  -0.163   0.1888   1.5497   0.3781
 TEG  CAG  C  CH2    0  -0.168  -1.1376   1.4945  -0.3365
 TEG  CAI  C  CH2    0  -0.159  -3.0400   0.1790  -0.6795
 TEG  CAJ  C  CH2    0  -0.185  -3.6994  -1.1233  -0.3035
 TEG  OAA  O  O      0  -0.600   2.7687  -1.3056  -0.9045
 TEG  OAD  O  OC    -1  -0.631   4.3580  -0.5524   0.4718
 TEG  OAE  O  O2     0  -0.481   1.0355   0.5425  -0.1047
 TEG  OAH  O  O2     0  -0.486  -1.8047   0.2991  -0.0214
 TEG  OAK  O  OH1    0  -0.672  -4.0343  -1.1045   1.0654
 TEG  H1   H  HCH2   0   0.199   2.2143   0.4507   1.5937
 TEG  H2   H  HCH2   0   0.198   2.7928   1.5395   0.3419
 TEG  H3   H  HCH2   0   0.198   0.6172   2.5487   0.2094
 TEG  H4   H  HCH2   0   0.197   0.0320   1.4548   1.4634
 TEG  H5   H  HCH2   0   0.203  -1.7284   2.3690  -0.0286
 TEG  H6   H  HCH2   0   0.201  -0.9810   1.5838  -1.4215
 TEG  H7   H  HCH2   0   0.203  -2.9081   0.1933  -1.7707
 TEG  H8   H  HCH2   0   0.200  -3.7033   1.0209  -0.4304
 TEG  H9   H  HCH2   0   0.201  -4.5856  -1.2373  -0.9408
 TEG  H10  H  HCH2   0   0.200  -3.0237  -1.9538  -0.5469
 TEG  H12  H  HOH1   0   0.455  -4.4308  -1.9512   1.2873

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
 TEG  OAK  CAJ  single  1.409  0.020  1.409
 TEG  OAE  CAC  single  1.403  0.020  1.403
 TEG  OAE  CAF  single  1.402  0.020  1.402
 TEG  CAC  CAB  single  1.536  0.020  1.536
 TEG  CAG  CAF  single  1.508  0.020  1.508
 TEG  CAG  OAH  single  1.405  0.020  1.405
 TEG  CAJ  CAI  single  1.507  0.020  1.507
 TEG  CAI  OAH  single  1.405  0.020  1.405
 TEG  CAB  OAA  deloc   1.241  0.020  1.241
 TEG  CAB  OAD  deloc   1.248  0.020  1.248
 TEG  CAC  H1   single  0.970  0.020  1.090
 TEG  CAC  H2   single  0.970  0.020  1.090
 TEG  CAF  H3   single  0.970  0.020  1.090
 TEG  CAF  H4   single  0.970  0.020  1.090
 TEG  CAG  H5   single  0.970  0.020  1.090
 TEG  CAG  H6   single  0.970  0.020  1.090
 TEG  CAI  H7   single  0.970  0.020  1.090
 TEG  CAI  H8   single  0.970  0.020  1.090
 TEG  CAJ  H9   single  0.970  0.020  1.090
 TEG  CAJ  H10  single  0.970  0.020  1.090
 TEG  OAK  H12  single  0.850  0.020  0.980

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
 TEG  OAD  CAB  OAA  127.58  3.000
 TEG  OAD  CAB  CAC  114.16  3.000
 TEG  OAA  CAB  CAC  118.26  3.000
 TEG  H2   CAC  H1   105.82  3.000
 TEG  H2   CAC  OAE  110.83  3.000
 TEG  H1   CAC  OAE  110.85  3.000
 TEG  H2   CAC  CAB  108.56  3.000
 TEG  H1   CAC  CAB  108.59  3.000
 TEG  OAE  CAC  CAB  111.97  3.000
 TEG  H4   CAF  H3   106.55  3.000
 TEG  H4   CAF  OAE  111.33  3.000
 TEG  H3   CAF  OAE  111.38  3.000
 TEG  H4   CAF  CAG  109.81  3.000
 TEG  H3   CAF  CAG  107.65  3.000
 TEG  OAE  CAF  CAG  110.00  3.000
 TEG  H6   CAG  H5   106.75  3.000
 TEG  H6   CAG  OAH  110.98  3.000
 TEG  H5   CAG  OAH  111.04  3.000
 TEG  H6   CAG  CAF  109.83  3.000
 TEG  H5   CAG  CAF  108.12  3.000
 TEG  OAH  CAG  CAF  110.04  3.000
 TEG  H8   CAI  H7   106.68  3.000
 TEG  H8   CAI  OAH  111.01  3.000
 TEG  H7   CAI  OAH  111.00  3.000
 TEG  H8   CAI  CAJ  109.93  3.000
 TEG  H7   CAI  CAJ  108.14  3.000
 TEG  OAH  CAI  CAJ  109.98  3.000
 TEG  H10  CAJ  H9   106.83  3.000
 TEG  H10  CAJ  OAK  111.82  3.000
 TEG  H9   CAJ  OAK  111.94  3.000
 TEG  H10  CAJ  CAI  109.21  3.000
 TEG  H9   CAJ  CAI  107.35  3.000
 TEG  OAK  CAJ  CAI  109.55  3.000
 TEG  CAF  OAE  CAC  112.52  3.000
 TEG  CAI  OAH  CAG  112.66  3.000
 TEG  H12  OAK  CAJ  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
 TEG  Var_01  CAG  CAF  OAE  CAC  178.47  30.0  3
 TEG  Var_02  CAJ  CAI  OAH  CAG  179.78  30.0  1
 TEG  Var_03  OAE  CAC  CAB  OAA   -0.28  30.0  2
 TEG  Var_04  OAH  CAG  CAF  OAE   65.61  30.0  1
 TEG  Var_05  OAK  CAJ  CAI  OAH   65.90  30.0  1
 TEG  Var_06  H1   CAC  OAE  CAF   58.65  30.0  3
 TEG  Var_07  H5   CAG  OAH  CAI   61.45  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 TEG  plan-1  CAB  0.020
 TEG  plan-1  CAC  0.020
 TEG  plan-1  OAA  0.020
 TEG  plan-1  OAD  0.020

