# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 08:20:47 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 2,4-dioxopentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)CC(=O)C(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
 DHD  DHD  '2,4-dioxopentanedioic acid'  ligand  13  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DHD
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
 DHD  C1   C  C      0   0.324   0.3744   0.0843   2.6049
 DHD  C2   C  C      0   0.296  -0.2986  -0.2669   1.2441
 DHD  C3   C  CH2    0  -0.703   0.4976   0.0070  -0.0052
 DHD  C4   C  C      0   0.362  -0.3093   0.2681  -1.2505
 DHD  C5   C  C      0   0.312   0.3324  -0.1333  -2.6124
 DHD  O11  O  O      0  -0.616   1.5124   0.5789   2.5294
 DHD  O12  O  OC    -1  -0.598  -0.2991  -0.1650   3.6129
 DHD  O51  O  OC    -1  -0.735  -0.3607   0.0851  -3.6145
 DHD  O52  O  O      0  -0.535   1.4739  -0.6204  -2.5444
 DHD  O4   O  O      0  -0.391  -1.3832   0.8185  -1.2138
 DHD  O2   O  O      0  -0.299  -1.3886  -0.7847   1.2121
 DHD  H31  H  HCH2   0   0.295   1.1653   0.8587   0.1521
 DHD  H32  H  HCH2   0   0.288   1.1798  -0.8332  -0.1618

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
 DHD  C1  C2   single  1.558  0.020  1.558
 DHD  C1  O11  deloc   1.243  0.020  1.243
 DHD  C1  O12  deloc   1.238  0.020  1.238
 DHD  C2  C3   single  1.506  0.020  1.506
 DHD  C2  O2   double  1.207  0.020  1.207
 DHD  C3  C4   single  1.507  0.020  1.507
 DHD  C3  H31  single  0.970  0.020  1.090
 DHD  C3  H32  single  0.970  0.020  1.090
 DHD  C4  C5   single  1.558  0.020  1.558
 DHD  C4  O4   double  1.207  0.020  1.207
 DHD  C5  O51  deloc   1.238  0.020  1.238
 DHD  C5  O52  deloc   1.243  0.020  1.243

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
 DHD  O12  C1  O11  128.89  3.000
 DHD  O12  C1  C2   115.52  3.000
 DHD  O11  C1  C2   115.60  3.000
 DHD  O2   C2  C3   122.23  3.000
 DHD  O2   C2  C1   120.65  3.000
 DHD  C3   C2  C1   117.06  3.000
 DHD  H32  C3  H31  103.77  3.000
 DHD  H32  C3  C4   110.42  3.000
 DHD  H31  C3  C4   108.11  3.000
 DHD  H32  C3  C2   107.98  3.000
 DHD  H31  C3  C2   110.18  3.000
 DHD  C4   C3  C2   115.71  3.000
 DHD  O4   C4  C5   120.69  3.000
 DHD  O4   C4  C3   122.02  3.000
 DHD  C5   C4  C3   117.21  3.000
 DHD  O52  C5  O51  128.87  3.000
 DHD  O52  C5  C4   115.56  3.000
 DHD  O51  C5  C4   115.57  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
 DHD  Var_01  C4   C3  C2  C1  -153.28  30.0  3
 DHD  Var_02  C5   C4  C3  C2  -150.48  30.0  3
 DHD  Var_03  O11  C1  C2  C3     0.87  30.0  2
 DHD  Var_04  O51  C5  C4  C3   179.46  30.0  2

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
 DHD  plan-1  C1   0.020
 DHD  plan-1  C2   0.020
 DHD  plan-1  C3   0.020
 DHD  plan-1  O2   0.020
 DHD  plan-2  C3   0.020
 DHD  plan-2  C4   0.020
 DHD  plan-2  C5   0.020
 DHD  plan-2  O4   0.020
 DHD  plan-3  C1   0.020
 DHD  plan-3  C2   0.020
 DHD  plan-3  O11  0.020
 DHD  plan-3  O12  0.020
 DHD  plan-4  C4   0.020
 DHD  plan-4  C5   0.020
 DHD  plan-4  O51  0.020
 DHD  plan-4  O52  0.020

