# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:17:39 2022
#   Inital geometry file: a 39 line input string
#   Ligand name: 4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC=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
 SSN  SSN  '4-oxobutanoic acid       '  ligand  12  7  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SSN
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
 SSN  C1   C  C      0   0.425   1.6218   0.0177   0.0029
 SSN  O1   O  O      0  -0.603   1.7604  -1.1729   0.3403
 SSN  C2   C  CH2    0  -0.599   0.1976   0.6106   0.0494
 SSN  O2   O  OC    -1  -0.623   2.5221   0.8040  -0.3523
 SSN  C3   C  CH2    0  -0.538  -0.9183  -0.4275   0.1255
 SSN  C4   C  C1     0   0.187  -2.2400   0.2282   0.3476
 SSN  O4   O  O      0  -0.391  -3.2232   0.0900  -0.3410
 SSN  H2   H  HCH2   0   0.238   0.1427   1.2740   0.9210
 SSN  H2A  H  HCH2   0   0.234   0.0528   1.2585  -0.8194
 SSN  H3   H  HCH2   0   0.241  -0.9520  -1.0518  -0.7685
 SSN  H3A  H  HCH2   0   0.255  -0.7342  -1.0823   0.9837
 SSN  H4   H  H      0   0.174  -2.2698   0.8913   1.2338

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
 SSN  O1  C1   deloc   1.245  0.020  1.245
 SSN  C1  C2   single  1.543  0.020  1.543
 SSN  C1  O2   deloc   1.247  0.020  1.247
 SSN  C3  C2   single  1.526  0.020  1.526
 SSN  C2  H2   single  0.970  0.020  1.090
 SSN  C2  H2A  single  0.970  0.020  1.090
 SSN  C3  C4   single  1.492  0.020  1.492
 SSN  C3  H3   single  0.970  0.020  1.090
 SSN  C3  H3A  single  0.970  0.020  1.090
 SSN  O4  C4   double  1.208  0.020  1.208
 SSN  C4  H4   single  0.930  0.020  1.080

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
 SSN  O2   C1  C2  115.62  3.000
 SSN  O2   C1  O1  126.86  3.000
 SSN  C2   C1  O1  117.51  3.000
 SSN  H2A  C2  H2  105.45  3.000
 SSN  H2A  C2  C3  110.24  3.000
 SSN  H2   C2  C3  109.58  3.000
 SSN  H2A  C2  C1  109.03  3.000
 SSN  H2   C2  C1  107.61  3.000
 SSN  C3   C2  C1  114.51  3.000
 SSN  H3A  C3  H3  107.77  3.000
 SSN  H3A  C3  C4  107.16  3.000
 SSN  H3   C3  C4  110.24  3.000
 SSN  H3A  C3  C2  108.84  3.000
 SSN  H3   C3  C2  111.78  3.000
 SSN  C4   C3  C2  110.87  3.000
 SSN  H4   C4  O4  120.18  3.000
 SSN  H4   C4  C3  113.96  3.000
 SSN  O4   C4  C3  125.86  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
 SSN  Var_01  C4  C3  C2  C1  172.52  30.0  1
 SSN  Var_02  C3  C2  C1  O1  -16.38  30.0  3
 SSN  Var_03  O4  C4  C3  C2  125.12  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
 SSN  plan-1  C1  0.020
 SSN  plan-1  O1  0.020
 SSN  plan-1  C2  0.020
 SSN  plan-1  O2  0.020
 SSN  plan-2  C3  0.020
 SSN  plan-2  C4  0.020
 SSN  plan-2  O4  0.020
 SSN  plan-2  H4  0.020

