# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 13:29:00 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  15  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   0.390  -1.9957  -0.2068  -0.0043
 SHF  C5   C  CH3    0  -0.765  -3.1571   0.7530   0.0116
 SHF  C3   C  CH2    0  -0.545  -0.6298   0.4280   0.0029
 SHF  C2   C  CH2    0  -0.584   0.5353  -0.5422   0.0053
 SHF  C1   C  C      0   0.417   1.9272   0.1178   0.0173
 SHF  O4   O  O      0  -0.414  -2.1618  -1.4074  -0.0176
 SHF  O1   O  O      0  -0.608   1.9853   1.3629   0.0287
 SHF  OH1  O  OC    -1  -0.631   2.8973  -0.6684   0.0141
 SHF  H51  H  HCH3   0   0.259  -3.0840   1.4491  -0.8253
 SHF  H52  H  HCH3   0   0.254  -4.1100   0.2302  -0.0384
 SHF  H53  H  HCH3   0   0.261  -3.1290   1.3546   0.9221
 SHF  H31  H  HCH2   0   0.255  -0.5772   1.1002  -0.8602
 SHF  H32  H  HCH2   0   0.254  -0.5836   1.0984   0.8679
 SHF  H21  H  HCH2   0   0.229   0.4673  -1.2096   0.8701
 SHF  H22  H  HCH2   0   0.229   0.4789  -1.2003  -0.8673

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  1.507  0.020  1.507
 SHF  C4  C3   single  1.506  0.020  1.506
 SHF  C4  O4   double  1.212  0.020  1.212
 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  1.541  0.020  1.541
 SHF  C2  H21  single  0.970  0.020  1.090
 SHF  C2  H22  single  0.970  0.020  1.090
 SHF  C1  O1   deloc   1.247  0.020  1.247
 SHF  C1  OH1  deloc   1.249  0.020  1.249

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   122.80  3.000
 SHF  O4   C4  C5   121.69  3.000
 SHF  C3   C4  C5   115.50  3.000
 SHF  H53  C5  H52  109.00  3.000
 SHF  H53  C5  H51  106.65  3.000
 SHF  H52  C5  H51  109.27  3.000
 SHF  H53  C5  C4   109.88  3.000
 SHF  H52  C5  C4   111.63  3.000
 SHF  H51  C5  C4   110.29  3.000
 SHF  H32  C3  H31  104.16  3.000
 SHF  H32  C3  C2   110.98  3.000
 SHF  H31  C3  C2   110.92  3.000
 SHF  H32  C3  C4   107.46  3.000
 SHF  H31  C3  C4   107.36  3.000
 SHF  C2   C3  C4   115.29  3.000
 SHF  H22  C2  H21  105.08  3.000
 SHF  H22  C2  C1   108.08  3.000
 SHF  H21  C2  C1   108.13  3.000
 SHF  H22  C2  C3   110.12  3.000
 SHF  H21  C2  C3   110.10  3.000
 SHF  C1   C2  C3   114.85  3.000
 SHF  OH1  C1  O1   126.35  3.000
 SHF  OH1  C1  C2   115.61  3.000
 SHF  O1   C1  C2   118.04  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  Var_01  C1   C2  C3  C4  -179.81  30.0  3
 SHF  Var_02  C2   C3  C4  C5   179.23  30.0  3
 SHF  Var_03  O1   C1  C2  C3     0.25  30.0  3
 SHF  Var_04  H51  C5  C4  C3    55.85  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

