# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 06:52:09 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 3-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)CC(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
 AAE  AAE  '3-oxobutanoic acid       '  ligand  13  7  .  2021-08-06  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AAE
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
 AAE  O1   O  OH1   0  -0.584  -0.6113   0.0571  -2.2431
 AAE  C2   C  C     0   0.562  -0.1651  -0.2192  -1.0282
 AAE  O3   O  O     0  -0.436   0.6392  -1.0836  -0.7861
 AAE  C4   C  CH2   0  -0.696  -0.8145   0.6425   0.0233
 AAE  C5   C  C     0   0.403  -0.0092   0.5855   1.3095
 AAE  O8   O  O     0  -0.386   0.9707   1.2771   1.4509
 AAE  C9   C  CH3   0  -0.778  -0.5051  -0.3635   2.3548
 AAE  HO1  H  HOH1  0   0.485  -0.2166  -0.5485  -2.8892
 AAE  H41  H  HCH2  0   0.313  -1.8293   0.2624   0.1753
 AAE  H42  H  HCH2  0   0.315  -0.9059   1.6724  -0.3259
 AAE  H91  H  HCH3  0   0.263   0.1860  -0.4432   3.1908
 AAE  H92  H  HCH3  0   0.274  -1.4732  -0.0145   2.7229
 AAE  H93  H  HCH3  0   0.266  -0.6752  -1.3516   1.9237

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
 AAE  O1  C2   single  1.323  0.020  1.323
 AAE  O1  HO1  single  0.850  0.020  0.980
 AAE  C2  O3   double  1.205  0.020  1.205
 AAE  C2  C4   single  1.507  0.020  1.507
 AAE  C4  C5   single  1.519  0.020  1.519
 AAE  C4  H41  single  0.970  0.020  1.090
 AAE  C4  H42  single  0.970  0.020  1.090
 AAE  C5  O8   double  1.208  0.020  1.208
 AAE  C5  C9   single  1.496  0.020  1.496
 AAE  C9  H91  single  0.970  0.020  1.090
 AAE  C9  H92  single  0.970  0.020  1.090
 AAE  C9  H93  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
 AAE  HO1  O1  C2   110.12  3.000
 AAE  C4   C2  O3   123.89  3.000
 AAE  C4   C2  O1   112.08  3.000
 AAE  O3   C2  O1   124.00  3.000
 AAE  H42  C4  H41  107.13  3.000
 AAE  H42  C4  C5   110.54  3.000
 AAE  H41  C4  C5   111.16  3.000
 AAE  H42  C4  C2   110.64  3.000
 AAE  H41  C4  C2   107.34  3.000
 AAE  C5   C4  C2   109.95  3.000
 AAE  C9   C5  O8   123.39  3.000
 AAE  C9   C5  C4   116.09  3.000
 AAE  O8   C5  C4   120.53  3.000
 AAE  H93  C9  H92  106.51  3.000
 AAE  H93  C9  H91  109.66  3.000
 AAE  H92  C9  H91  109.11  3.000
 AAE  H93  C9  C5   110.48  3.000
 AAE  H92  C9  C5   109.04  3.000
 AAE  H91  C9  C5   111.89  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
 AAE  CONST_01  HO1  O1  C2  O3     0.00   0.0  0
 AAE  Var_01    C5   C4  C2  O1  -163.67  30.0  3
 AAE  Var_02    O8   C5  C4  C2    81.92  30.0  3
 AAE  Var_03    H91  C9  C5  C4   172.81  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
 AAE  plan-1  C4   0.020
 AAE  plan-1  C5   0.020
 AAE  plan-1  O8   0.020
 AAE  plan-1  C9   0.020
 AAE  plan-2  O1   0.020
 AAE  plan-2  C2   0.020
 AAE  plan-2  O3   0.020
 AAE  plan-2  C4   0.020
 AAE  plan-2  HO1  0.020

