# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:51:45 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  20  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  OH1   0  -0.596  -3.9041  -0.4767  -0.0174
 9J3  CAC  C  C     0   0.558  -2.8289   0.3039  -0.0075
 9J3  OAB  O  O     0  -0.444  -2.8881   1.5081  -0.0019
 9J3  CAD  C  CH2   0  -0.582  -1.5608  -0.5039  -0.0042
 9J3  CAE  C  CH2   0  -0.586  -0.3188   0.3660  -0.0038
 9J3  CAF  C  C     0   0.613   0.9490  -0.4464   0.0018
 9J3  OAG  O  O     0  -0.454   1.0011  -1.6512   0.0331
 9J3  OAH  O  O2    0  -0.459   2.0188   0.3345  -0.0292
 9J3  CAI  C  CH2   0  -0.182   3.3129  -0.2903  -0.0188
 9J3  CAJ  C  CH3   0  -0.689   4.3539   0.8018  -0.0378
 9J3  H1   H  HOH1  0   0.480  -4.7069   0.0656  -0.0170
 9J3  H2   H  HCH2  0   0.290  -1.5795  -1.1612   0.8689
 9J3  H3   H  HCH2  0   0.290  -1.5766  -1.1661  -0.8737
 9J3  H4   H  HCH2  0   0.287  -0.3011   1.0253  -0.8750
 9J3  H5   H  HCH2  0   0.288  -0.3038   1.0245   0.8686
 9J3  H6   H  HCH2  0   0.235   3.4136  -0.9102   0.8742
 9J3  H7   H  HCH2  0   0.235   3.4125  -0.9405  -0.8902
 9J3  H8   H  HCH3  0   0.240   5.3448   0.3487  -0.0307
 9J3  H9   H  HCH3  0   0.237   4.2756   1.4173  -0.9339
 9J3  H10  H  HCH3  0   0.237   4.2754   1.4464   0.8375

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  1.437  0.020  1.437
 9J3  OAH  CAF  single  1.325  0.020  1.325
 9J3  CAE  CAF  single  1.506  0.020  1.506
 9J3  CAE  CAD  single  1.516  0.020  1.516
 9J3  CAF  OAG  double  1.206  0.020  1.206
 9J3  CAD  CAC  single  1.504  0.020  1.504
 9J3  OAB  CAC  double  1.206  0.020  1.206
 9J3  CAC  OAA  single  1.329  0.020  1.329
 9J3  OAA  H1   single  0.850  0.020  0.980
 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  H1   OAA  CAC  109.98  3.000
 9J3  CAD  CAC  OAB  125.31  3.000
 9J3  OAB  CAC  OAA  123.16  3.000
 9J3  CAD  CAC  OAA  111.53  3.000
 9J3  H3   CAD  H2   105.71  3.000
 9J3  H3   CAD  CAE  111.08  3.000
 9J3  H2   CAD  CAE  111.03  3.000
 9J3  H3   CAD  CAC  108.15  3.000
 9J3  H2   CAD  CAC  108.08  3.000
 9J3  CAE  CAD  CAC  112.50  3.000
 9J3  H5   CAE  H4   105.82  3.000
 9J3  H5   CAE  CAF  108.09  3.000
 9J3  H4   CAE  CAF  108.35  3.000
 9J3  H5   CAE  CAD  110.92  3.000
 9J3  H4   CAE  CAD  111.05  3.000
 9J3  CAF  CAE  CAD  112.34  3.000
 9J3  OAH  CAF  OAG  123.67  3.000
 9J3  OAG  CAF  CAE  125.12  3.000
 9J3  OAH  CAF  CAE  111.21  3.000
 9J3  CAI  OAH  CAF  118.08  3.000
 9J3  H7   CAI  H6   107.84  3.000
 9J3  H7   CAI  CAJ  110.98  3.000
 9J3  H6   CAI  CAJ  110.95  3.000
 9J3  H7   CAI  OAH  109.59  3.000
 9J3  H6   CAI  OAH  109.63  3.000
 9J3  CAJ  CAI  OAH  107.85  3.000
 9J3  H10  CAJ  H9   108.73  3.000
 9J3  H10  CAJ  H8   107.83  3.000
 9J3  H9   CAJ  H8   107.79  3.000
 9J3  H10  CAJ  CAI  111.61  3.000
 9J3  H9   CAJ  CAI  111.69  3.000
 9J3  H8   CAJ  CAI  109.05  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  CONST_01  H1   OAA  CAC  OAB     0.00   0.0  0
 9J3  Var_01    CAE  CAD  CAC  OAA   179.55  30.0  2
 9J3  Var_02    CAF  CAE  CAD  CAC   179.91  30.0  1
 9J3  Var_03    OAH  CAF  CAE  CAD   178.55  30.0  3
 9J3  Var_04    CAJ  CAI  OAH  CAF  -179.15  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-1  H1   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

