# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 21:49:23 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  23  11  .  2021-08-24  2021-08-24  
;
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   0.494   3.1053  -0.5156  -0.0854
 TEG  CAC  C  CH2   0  -0.238   2.2712   0.5891   0.5120
 TEG  CAF  C  CH2   0  -0.175   0.1712   1.5873   0.4154
 TEG  CAG  C  CH2   0  -0.168  -1.1571   1.5314  -0.2928
 TEG  CAI  C  CH2   0  -0.160  -3.0437   0.1953  -0.6475
 TEG  CAJ  C  CH2   0  -0.185  -3.6886  -1.1147  -0.2744
 TEG  OAA  O  O     0  -0.431   2.7374  -1.2695  -0.9462
 TEG  OAD  O  OH1   0  -0.595   4.3106  -0.5438   0.4680
 TEG  OAE  O  O2    0  -0.478   1.0159   0.5780  -0.0873
 TEG  OAH  O  O2    0  -0.485  -1.8143   0.3315   0.0200
 TEG  OAK  O  OH1   0  -0.672  -4.0343  -1.0980   1.0916
 TEG  H1   H  HCH2  0   0.251   2.2165   0.4376   1.6002
 TEG  H2   H  HCH2  0   0.250   2.7984   1.5428   0.3602
 TEG  H3   H  HCH2  0   0.215   0.6042   2.5826   0.2490
 TEG  H4   H  HCH2  0   0.213   0.0274   1.4750   1.4989
 TEG  H5   H  HCH2  0   0.209  -1.7467   2.4030   0.0248
 TEG  H6   H  HCH2  0   0.206  -1.0061   1.6302  -1.3773
 TEG  H7   H  HCH2  0   0.204  -2.9031   0.2105  -1.7375
 TEG  H8   H  HCH2  0   0.202  -3.7188   1.0290  -0.4036
 TEG  H9   H  HCH2  0   0.202  -4.5679  -1.2410  -0.9188
 TEG  H10  H  HCH2  0   0.201  -3.0005  -1.9369  -0.5111
 TEG  H11  H  HOH1  0   0.487   4.8416  -1.2525   0.0754
 TEG  H12  H  HOH1  0   0.455  -4.4273  -1.9473   1.3107

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  1.391  0.020  1.391
 TEG  OAE  CAF  single  1.409  0.020  1.409
 TEG  CAC  CAB  single  1.508  0.020  1.508
 TEG  CAG  CAF  single  1.506  0.020  1.506
 TEG  CAG  OAH  single  1.403  0.020  1.403
 TEG  CAJ  CAI  single  1.507  0.020  1.507
 TEG  CAI  OAH  single  1.406  0.020  1.406
 TEG  CAB  OAA  double  1.202  0.020  1.202
 TEG  CAB  OAD  single  1.327  0.020  1.327
 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  OAD  H11  single  0.850  0.020  0.980
 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  124.30  3.000
 TEG  OAD  CAB  CAC  110.67  3.000
 TEG  OAA  CAB  CAC  125.03  3.000
 TEG  H2   CAC  H1   106.24  3.000
 TEG  H2   CAC  OAE  112.33  3.000
 TEG  H1   CAC  OAE  112.35  3.000
 TEG  H2   CAC  CAB  108.38  3.000
 TEG  H1   CAC  CAB  108.57  3.000
 TEG  OAE  CAC  CAB  108.83  3.000
 TEG  H4   CAF  H3   107.07  3.000
 TEG  H4   CAF  OAE  110.92  3.000
 TEG  H3   CAF  OAE  111.03  3.000
 TEG  H4   CAF  CAG  110.14  3.000
 TEG  H3   CAF  CAG  108.07  3.000
 TEG  OAE  CAF  CAG  109.54  3.000
 TEG  H6   CAG  H5   106.70  3.000
 TEG  H6   CAG  OAH  111.16  3.000
 TEG  H5   CAG  OAH  111.25  3.000
 TEG  H6   CAG  CAF  109.84  3.000
 TEG  H5   CAG  CAF  107.92  3.000
 TEG  OAH  CAG  CAF  109.87  3.000
 TEG  H8   CAI  H7   106.73  3.000
 TEG  H8   CAI  OAH  110.98  3.000
 TEG  H7   CAI  OAH  110.96  3.000
 TEG  H8   CAI  CAJ  109.95  3.000
 TEG  H7   CAI  CAJ  108.20  3.000
 TEG  OAH  CAI  CAJ  109.94  3.000
 TEG  H10  CAJ  H9   106.82  3.000
 TEG  H10  CAJ  OAK  111.82  3.000
 TEG  H9   CAJ  OAK  111.97  3.000
 TEG  H10  CAJ  CAI  109.23  3.000
 TEG  H9   CAJ  CAI  107.31  3.000
 TEG  OAK  CAJ  CAI  109.55  3.000
 TEG  H11  OAD  CAB  110.15  3.000
 TEG  CAF  OAE  CAC  112.43  3.000
 TEG  CAI  OAH  CAG  112.75  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  CONST_01  H11  OAD  CAB  CAC  180.00   0.0  0
 TEG  Var_01    CAG  CAF  OAE  CAC  179.01  30.0  3
 TEG  Var_02    CAJ  CAI  OAH  CAG  179.61  30.0  1
 TEG  Var_03    OAE  CAC  CAB  OAA    0.54  30.0  1
 TEG  Var_04    OAH  CAG  CAF  OAE   65.62  30.0  1
 TEG  Var_05    OAK  CAJ  CAI  OAH   65.95  30.0  2
 TEG  Var_06    H1   CAC  OAE  CAF   59.87  30.0  3
 TEG  Var_07    H5   CAG  OAH  CAI   62.62  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
 TEG  plan-1  H11  0.020

