# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:40:50 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: 5-oxohexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)CCCC(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
 4AT  4AT  '5-oxohexanoic acid       '  ligand  18  9  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4AT
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
 4AT  C     C  C      0   0.407   0.3847  -3.0261  -3.0871
 4AT  O1    O  O      0  -0.611   0.4617  -1.7965  -2.8878
 4AT  O2    O  OC    -1  -0.627  -0.5108  -3.6132  -3.7294
 4AT  CA    C  CH2    0  -0.579   1.5187  -3.9081  -2.5313
 4AT  CB    C  CH2    0  -0.406   2.2898  -3.3232  -1.3568
 4AT  CG    C  CH2    0  -0.557   1.4260  -3.1814  -0.1148
 4AT  C2A   C  CH3    0  -0.769   1.3406  -2.7252   2.3889
 4AT  C1A   C  C      0   0.394   2.1286  -2.6559   1.1080
 4AT  OAC   O  O      0  -0.414   3.2561  -2.2127   1.0726
 4AT  HA1   H  HCH2   0   0.208   1.1179  -4.8917  -2.2675
 4AT  HA2   H  HCH2   0   0.233   2.2182  -4.0903  -3.3562
 4AT  HB1   H  HCH2   0   0.213   2.6975  -2.3512  -1.6374
 4AT  HB2   H  HCH2   0   0.214   3.1454  -3.9650  -1.1299
 4AT  HG1   H  HCH2   0   0.268   0.5874  -2.5050  -0.3143
 4AT  HG2   H  HCH2   0   0.249   0.9593  -4.1375   0.1499
 4AT  H2A1  H  HCH3   0   0.256   0.3142  -2.3897   2.2365
 4AT  H2A2  H  HCH3   0   0.256   1.8027  -2.1381   3.1796
 4AT  H2A3  H  HCH3   0   0.266   1.2826  -3.7666   2.7152

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
 4AT  C    O1    deloc   1.248  0.020  1.248
 4AT  C    O2    deloc   1.249  0.020  1.249
 4AT  C    CA    single  1.540  0.020  1.540
 4AT  CA   CB    single  1.522  0.020  1.522
 4AT  CA   HA1   single  0.970  0.020  1.090
 4AT  CA   HA2   single  0.970  0.020  1.090
 4AT  CB   CG    single  1.519  0.020  1.519
 4AT  CB   HB1   single  0.970  0.020  1.090
 4AT  CB   HB2   single  0.970  0.020  1.090
 4AT  CG   C1A   single  1.505  0.020  1.505
 4AT  CG   HG1   single  0.970  0.020  1.090
 4AT  CG   HG2   single  0.970  0.020  1.090
 4AT  C2A  C1A   single  1.505  0.020  1.505
 4AT  C2A  H2A1  single  0.970  0.020  1.090
 4AT  C2A  H2A2  single  0.970  0.020  1.090
 4AT  C2A  H2A3  single  0.970  0.020  1.090
 4AT  C1A  OAC   double  1.212  0.020  1.212

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
 4AT  CA    C    O2    116.38  3.000
 4AT  CA    C    O1    117.46  3.000
 4AT  O2    C    O1    126.13  3.000
 4AT  HA2   CA   HA1   105.39  3.000
 4AT  HA2   CA   CB    108.73  3.000
 4AT  HA1   CA   CB    110.18  3.000
 4AT  HA2   CA   C     107.05  3.000
 4AT  HA1   CA   C     109.39  3.000
 4AT  CB    CA   C     115.56  3.000
 4AT  HB2   CB   HB1   106.50  3.000
 4AT  HB2   CB   CG    109.27  3.000
 4AT  HB1   CB   CG    109.85  3.000
 4AT  HB2   CB   CA    109.34  3.000
 4AT  HB1   CB   CA    109.47  3.000
 4AT  CG    CB   CA    112.25  3.000
 4AT  HG2   CG   HG1   104.86  3.000
 4AT  HG2   CG   C1A   107.88  3.000
 4AT  HG1   CG   C1A   106.84  3.000
 4AT  HG2   CG   CB    110.98  3.000
 4AT  HG1   CG   CB    110.11  3.000
 4AT  C1A   CG   CB    115.55  3.000
 4AT  H2A3  C2A  H2A2  108.65  3.000
 4AT  H2A3  C2A  H2A1  106.56  3.000
 4AT  H2A2  C2A  H2A1  109.59  3.000
 4AT  H2A3  C2A  C1A   109.01  3.000
 4AT  H2A2  C2A  C1A   111.79  3.000
 4AT  H2A1  C2A  C1A   111.08  3.000
 4AT  OAC   C1A  C2A   121.91  3.000
 4AT  OAC   C1A  CG    122.57  3.000
 4AT  C2A   C1A  CG    115.52  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
 4AT  Var_01  CG    CB   CA   C     65.95  30.0  3
 4AT  Var_02  CB    CA   C    O1    23.86  30.0  3
 4AT  Var_03  C1A   CG   CB   CA   177.86  30.0  3
 4AT  Var_04  C2A   C1A  CG   CB  -170.45  30.0  3
 4AT  Var_05  H2A1  C2A  C1A  CG   -44.52  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
 4AT  plan-1  CG   0.020
 4AT  plan-1  C2A  0.020
 4AT  plan-1  C1A  0.020
 4AT  plan-1  OAC  0.020
 4AT  plan-2  C    0.020
 4AT  plan-2  O1   0.020
 4AT  plan-2  O2   0.020
 4AT  plan-2  CA   0.020

