# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 10:04:18 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
 LIN  LIN  '3-oxobutanoic acid       '  ligand  12  7  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LIN
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
 LIN  C1I   C  C      0   0.420  -0.1355   0.3151  -1.1191
 LIN  C2I   C  CH2    0  -0.696  -0.8862  -0.3936   0.0339
 LIN  C3I   C  C      0   0.368  -0.0355  -0.4734   1.2739
 LIN  C4I   C  CH3    0  -0.741  -0.5431   0.2505   2.4865
 LIN  O1I   O  O      0  -0.641   0.5660   1.2863  -0.7772
 LIN  O2I   O  O      0  -0.370   1.0099  -1.0885   1.2777
 LIN  O3I   O  OC    -1  -0.592  -0.3110  -0.1236  -2.2678
 LIN  H2I1  H  HCH2   0   0.283  -1.1981  -1.4017  -0.2506
 LIN  H2I2  H  HCH2   0   0.272  -1.7983   0.1732   0.2404
 LIN  H4I1  H  HCH3   0   0.256   0.0650   0.0557   3.3678
 LIN  H4I2  H  HCH3   0   0.230  -0.5385   1.3244   2.2779
 LIN  H4I3  H  HCH3   0   0.211  -1.5818  -0.0207   2.6866

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
 LIN  C1I  C2I   single  1.548  0.020  1.548
 LIN  C1I  O1I   deloc   1.246  0.020  1.246
 LIN  C1I  O3I   deloc   1.242  0.020  1.242
 LIN  C2I  C3I   single  1.506  0.020  1.506
 LIN  C2I  H2I1  single  0.970  0.020  1.090
 LIN  C2I  H2I2  single  0.970  0.020  1.090
 LIN  C3I  C4I   single  1.501  0.020  1.501
 LIN  C3I  O2I   double  1.213  0.020  1.213
 LIN  C4I  H4I1  single  0.970  0.020  1.090
 LIN  C4I  H4I2  single  0.970  0.020  1.090
 LIN  C4I  H4I3  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
 LIN  O3I   C1I  O1I   127.50  3.000
 LIN  O3I   C1I  C2I   117.30  3.000
 LIN  O1I   C1I  C2I   115.19  3.000
 LIN  H2I2  C2I  H2I1  106.81  3.000
 LIN  H2I2  C2I  C3I   110.07  3.000
 LIN  H2I1  C2I  C3I   109.07  3.000
 LIN  H2I2  C2I  C1I   107.93  3.000
 LIN  H2I1  C2I  C1I   111.53  3.000
 LIN  C3I   C2I  C1I   111.33  3.000
 LIN  O2I   C3I  C4I   122.25  3.000
 LIN  O2I   C3I  C2I   121.09  3.000
 LIN  C4I   C3I  C2I   116.66  3.000
 LIN  H4I3  C4I  H4I2  106.42  3.000
 LIN  H4I3  C4I  H4I1  109.79  3.000
 LIN  H4I2  C4I  H4I1  109.13  3.000
 LIN  H4I3  C4I  C3I   110.49  3.000
 LIN  H4I2  C4I  C3I   108.54  3.000
 LIN  H4I1  C4I  C3I   112.27  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
 LIN  Var_01  C4I   C3I  C2I  C1I  117.32  30.0  3
 LIN  Var_02  O1I   C1I  C2I  C3I  -38.74  30.0  2
 LIN  Var_03  H4I1  C4I  C3I  C2I  173.62  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
 LIN  plan-1  C2I  0.020
 LIN  plan-1  C3I  0.020
 LIN  plan-1  C4I  0.020
 LIN  plan-1  O2I  0.020
 LIN  plan-2  C1I  0.020
 LIN  plan-2  C2I  0.020
 LIN  plan-2  O1I  0.020
 LIN  plan-2  O3I  0.020

