# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 23:12:16 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 4-oxopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=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
 SHF  SHF  '4-oxopentanoic acid      '  ligand  16  8  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SHF
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
 SHF  C4   C  C     0   0.395  -1.9935  -0.1416   0.0014
 SHF  C5   C  CH3   0  -0.765  -3.1477   0.8216  -0.0326
 SHF  C3   C  CH2   0  -0.555  -0.6239   0.4901  -0.0007
 SHF  C2   C  CH2   0  -0.582   0.5116  -0.5137   0.0101
 SHF  C1   C  C     0   0.556   1.8655   0.1402   0.0118
 SHF  O4   O  O     0  -0.406  -2.1521  -1.3415   0.0279
 SHF  O1   O  O     0  -0.444   2.0673   1.3289  -0.0017
 SHF  OH1  O  OH1   0  -0.596   2.8431  -0.7603   0.0291
 SHF  H51  H  HCH3  0   0.265  -3.0967   1.4315  -0.9363
 SHF  H52  H  HCH3  0   0.260  -4.1023   0.3008  -0.0075
 SHF  H53  H  HCH3  0   0.264  -3.0896   1.5088   0.8129
 SHF  H31  H  HCH2  0   0.277  -0.5610   1.1477  -0.8732
 SHF  H32  H  HCH2  0   0.278  -0.5666   1.1597   0.8632
 SHF  H21  H  HCH2  0   0.287   0.4476  -1.1682   0.8834
 SHF  H22  H  HCH2  0   0.287   0.4558  -1.1764  -0.8579
 SHF  HO1  H  HOH1  0   0.479   3.7034  -0.3145   0.0278

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
 SHF  C4   C5   single  1.504  0.020  1.504
 SHF  C4   C3   single  1.508  0.020  1.508
 SHF  C4   O4   double  1.211  0.020  1.211
 SHF  C5   H51  single  0.970  0.020  1.090
 SHF  C5   H52  single  0.970  0.020  1.090
 SHF  C5   H53  single  0.970  0.020  1.090
 SHF  C3   C2   single  1.516  0.020  1.516
 SHF  C3   H31  single  0.970  0.020  1.090
 SHF  C3   H32  single  0.970  0.020  1.090
 SHF  C2   C1   single  1.504  0.020  1.504
 SHF  C2   H21  single  0.970  0.020  1.090
 SHF  C2   H22  single  0.970  0.020  1.090
 SHF  C1   O1   double  1.206  0.020  1.206
 SHF  C1   OH1  single  1.329  0.020  1.329
 SHF  OH1  HO1  single  0.850  0.020  0.980

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
 SHF  O4   C4   C3   122.29  3.000
 SHF  O4   C4   C5   122.33  3.000
 SHF  C3   C4   C5   115.38  3.000
 SHF  H53  C5   H52  109.29  3.000
 SHF  H53  C5   H51  106.69  3.000
 SHF  H52  C5   H51  109.13  3.000
 SHF  H53  C5   C4   110.19  3.000
 SHF  H52  C5   C4   111.49  3.000
 SHF  H51  C5   C4   109.93  3.000
 SHF  H32  C3   H31  104.99  3.000
 SHF  H32  C3   C2   111.12  3.000
 SHF  H31  C3   C2   111.14  3.000
 SHF  H32  C3   C4   107.62  3.000
 SHF  H31  C3   C4   107.76  3.000
 SHF  C2   C3   C4   113.76  3.000
 SHF  H22  C2   H21  105.57  3.000
 SHF  H22  C2   C1   108.08  3.000
 SHF  H21  C2   C1   108.19  3.000
 SHF  H22  C2   C3   110.95  3.000
 SHF  H21  C2   C3   111.00  3.000
 SHF  C1   C2   C3   112.74  3.000
 SHF  OH1  C1   O1   123.01  3.000
 SHF  OH1  C1   C2   111.57  3.000
 SHF  O1   C1   C2   125.42  3.000
 SHF  HO1  OH1  C1   109.95  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
 SHF  CONST_01  HO1  OH1  C1  C2   180.00   0.0  0
 SHF  Var_01    C1   C2   C3  C4  -179.83  30.0  3
 SHF  Var_02    C2   C3   C4  C5  -179.01  30.0  3
 SHF  Var_03    O1   C1   C2  C3    -0.41  30.0  3
 SHF  Var_04    H51  C5   C4  C3    60.07  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
 SHF  plan-1  C4   0.020
 SHF  plan-1  C5   0.020
 SHF  plan-1  C3   0.020
 SHF  plan-1  O4   0.020
 SHF  plan-2  C2   0.020
 SHF  plan-2  C1   0.020
 SHF  plan-2  O1   0.020
 SHF  plan-2  OH1  0.020
 SHF  plan-2  HO1  0.020

