# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 19:04:07 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 4-ethoxy-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CCC(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
 9J3  9J3  '4-ethoxy-4-oxobutanoic acid'  ligand  19  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9J3
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
 9J3  OAA  O  OC    -1  -0.629  -3.8900  -0.4079  -0.0232
 9J3  CAC  C  C      0   0.420  -2.8384   0.2642  -0.0386
 9J3  OAB  O  O      0  -0.607  -2.7552   1.5076  -0.0675
 9J3  CAD  C  CH2    0  -0.585  -1.5287  -0.5465  -0.0233
 9J3  CAE  C  CH2    0  -0.577  -0.2678   0.2957  -0.0041
 9J3  CAF  C  C      0   0.604   1.0023  -0.5111   0.0030
 9J3  OAG  O  O      0  -0.460   1.0705  -1.7162   0.0026
 9J3  OAH  O  O2     0  -0.463   2.0755   0.2746   0.0102
 9J3  CAI  C  CH2    0  -0.179   3.3682  -0.3476   0.0197
 9J3  CAJ  C  CH3    0  -0.689   4.4090   0.7457   0.0260
 9J3  H2   H  HCH2   0   0.231  -1.5504  -1.2148   0.8425
 9J3  H3   H  HCH2   0   0.232  -1.5280  -1.2066  -0.8961
 9J3  H4   H  HCH2   0   0.265  -0.2364   0.9673  -0.8662
 9J3  H5   H  HCH2   0   0.265  -0.2531   0.9535   0.8694
 9J3  H6   H  HCH2   0   0.231   3.4658  -0.9826   0.9027
 9J3  H7   H  HCH2   0   0.231   3.4783  -0.9838  -0.8611
 9J3  H8   H  HCH3   0   0.238   5.4011   0.2951   0.0328
 9J3  H9   H  HCH3   0   0.235   4.3357   1.3755  -0.8606
 9J3  H10  H  HCH3   0   0.235   4.3234   1.3770   0.9103

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
 9J3  CAJ  CAI  single  1.509  0.020  1.509
 9J3  CAI  OAH  single  1.435  0.020  1.435
 9J3  OAH  CAF  single  1.330  0.020  1.330
 9J3  CAE  CAF  single  1.505  0.020  1.505
 9J3  CAE  CAD  single  1.516  0.020  1.516
 9J3  CAF  OAG  double  1.207  0.020  1.207
 9J3  CAD  CAC  single  1.540  0.020  1.540
 9J3  OAB  CAC  deloc   1.247  0.020  1.247
 9J3  CAC  OAA  deloc   1.248  0.020  1.248
 9J3  CAD  H2   single  0.970  0.020  1.090
 9J3  CAD  H3   single  0.970  0.020  1.090
 9J3  CAE  H4   single  0.970  0.020  1.090
 9J3  CAE  H5   single  0.970  0.020  1.090
 9J3  CAI  H6   single  0.970  0.020  1.090
 9J3  CAI  H7   single  0.970  0.020  1.090
 9J3  CAJ  H8   single  0.970  0.020  1.090
 9J3  CAJ  H9   single  0.970  0.020  1.090
 9J3  CAJ  H10  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
 9J3  CAD  CAC  OAB  117.94  3.000
 9J3  OAB  CAC  OAA  126.42  3.000
 9J3  CAD  CAC  OAA  115.65  3.000
 9J3  H3   CAD  H2   105.23  3.000
 9J3  H3   CAD  CAE  110.16  3.000
 9J3  H2   CAD  CAE  110.23  3.000
 9J3  H3   CAD  CAC  108.06  3.000
 9J3  H2   CAD  CAC  108.21  3.000
 9J3  CAE  CAD  CAC  114.51  3.000
 9J3  H5   CAE  H4   105.07  3.000
 9J3  H5   CAE  CAF  107.90  3.000
 9J3  H4   CAE  CAF  107.99  3.000
 9J3  H5   CAE  CAD  110.81  3.000
 9J3  H4   CAE  CAD  110.80  3.000
 9J3  CAF  CAE  CAD  113.84  3.000
 9J3  OAH  CAF  OAG  122.97  3.000
 9J3  OAG  CAF  CAE  125.66  3.000
 9J3  OAH  CAF  CAE  111.37  3.000
 9J3  CAI  OAH  CAF  118.09  3.000
 9J3  H7   CAI  H6   107.71  3.000
 9J3  H7   CAI  CAJ  110.85  3.000
 9J3  H6   CAI  CAJ  110.87  3.000
 9J3  H7   CAI  OAH  109.76  3.000
 9J3  H6   CAI  OAH  109.76  3.000
 9J3  CAJ  CAI  OAH  107.89  3.000
 9J3  H10  CAJ  H9   108.67  3.000
 9J3  H10  CAJ  H8   107.81  3.000
 9J3  H9   CAJ  H8   107.78  3.000
 9J3  H10  CAJ  CAI  111.64  3.000
 9J3  H9   CAJ  CAI  111.63  3.000
 9J3  H8   CAJ  CAI  109.16  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
 9J3  Var_01  CAE  CAD  CAC  OAA  -178.40  30.0  2
 9J3  Var_02  CAF  CAE  CAD  CAC  -179.68  30.0  1
 9J3  Var_03  OAH  CAF  CAE  CAD   179.56  30.0  3
 9J3  Var_04  CAJ  CAI  OAH  CAF   179.98  30.0  1
 9J3  Var_05  H8   CAJ  CAI  OAH  -179.98  30.0  3

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
 9J3  plan-1  OAA  0.020
 9J3  plan-1  CAC  0.020
 9J3  plan-1  OAB  0.020
 9J3  plan-1  CAD  0.020
 9J3  plan-2  CAE  0.020
 9J3  plan-2  CAF  0.020
 9J3  plan-2  OAG  0.020
 9J3  plan-2  OAH  0.020

