# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 01:57:10 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 2-(3-carboxypropanoyl)dioxidan-1-ide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC(=O)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
 OKG  OKG  2-(3-carboxypropanoyl)dioxidan-1-ide  ligand  14  9  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OKG
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
 OKG  O4  O  OH1    0  -0.598  -3.3523  -0.7614   0.0213
 OKG  C5  C  C      0   0.555  -2.3736   0.1394   0.0249
 OKG  O3  O  O      0  -0.446  -2.5787   1.3279   0.0418
 OKG  C4  C  CH2    0  -0.579  -1.0193  -0.5131   0.0076
 OKG  C3  C  CH2    0  -0.592   0.1169   0.4911  -0.0017
 OKG  C2  C  C      0   0.538   1.4800  -0.1792  -0.0044
 OKG  O5  O  O      0  -0.502   1.6325  -1.3853  -0.0229
 OKG  O2  O  O     -1  -0.656   3.7525   0.2192   0.0200
 OKG  O1  O  OC2    0  -0.299   2.4236   0.7149   0.0169
 OKG  H1  H  HOH1   0   0.478  -4.2116  -0.3141   0.0353
 OKG  H2  H  HCH2   0   0.282  -0.9526  -1.1743   0.8758
 OKG  H3  H  HCH2   0   0.282  -0.9700  -1.1703  -0.8643
 OKG  H4  H  HCH2   0   0.268   0.0401   1.1424  -0.8762
 OKG  H5  H  HCH2   0   0.267   0.0471   1.1515   0.8663

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
 OKG  O2  O1  single  1.418  0.020  1.418
 OKG  O1  C2  single  1.300  0.020  1.300
 OKG  O5  C2  double  1.216  0.020  1.216
 OKG  C2  C3  single  1.519  0.020  1.519
 OKG  C3  C4  single  1.516  0.020  1.516
 OKG  C4  C5  single  1.503  0.020  1.503
 OKG  C5  O3  double  1.206  0.020  1.206
 OKG  C5  O4  single  1.330  0.020  1.330
 OKG  O4  H1  single  0.850  0.020  0.980
 OKG  C4  H2  single  0.970  0.020  1.090
 OKG  C4  H3  single  0.970  0.020  1.090
 OKG  C3  H4  single  0.970  0.020  1.090
 OKG  C3  H5  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
 OKG  H1  O4  C5  109.87  3.000
 OKG  C4  C5  O3  125.52  3.000
 OKG  O3  C5  O4  122.84  3.000
 OKG  C4  C5  O4  111.64  3.000
 OKG  H3  C4  H2  105.49  3.000
 OKG  H3  C4  C3  111.07  3.000
 OKG  H2  C4  C3  111.07  3.000
 OKG  H3  C4  C5  108.11  3.000
 OKG  H2  C4  C5  107.96  3.000
 OKG  C3  C4  C5  112.81  3.000
 OKG  H5  C3  H4  105.71  3.000
 OKG  H5  C3  C2  108.99  3.000
 OKG  H4  C3  C2  108.94  3.000
 OKG  H5  C3  C4  110.34  3.000
 OKG  H4  C3  C4  110.29  3.000
 OKG  C2  C3  C4  112.35  3.000
 OKG  O1  C2  O5  126.26  3.000
 OKG  O5  C2  C3  123.39  3.000
 OKG  O1  C2  C3  110.35  3.000
 OKG  O2  O1  C2  116.08  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
 OKG  CONST_01  H1  O4  C5  O3     0.00   0.0  0
 OKG  Var_01    C3  C4  C5  O4   179.47  30.0  2
 OKG  Var_02    C2  C3  C4  C5   179.40  30.0  1
 OKG  Var_03    O1  C2  C3  C4  -178.62  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
 OKG  plan-1  O4  0.020
 OKG  plan-1  C5  0.020
 OKG  plan-1  O3  0.020
 OKG  plan-1  C4  0.020
 OKG  plan-1  H1  0.020
 OKG  plan-2  C3  0.020
 OKG  plan-2  C2  0.020
 OKG  plan-2  O5  0.020
 OKG  plan-2  O1  0.020

