# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 01:37:22 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  13  9  .  2021-08-17  2021-08-17  
;
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  OC    -1  -0.627  -3.3045  -0.6434   0.6040
 OKG  C5  C  C      0   0.413  -2.4334   0.0531   0.0427
 OKG  O3  O  O      0  -0.612  -2.6222   1.1349  -0.5487
 OKG  C4  C  CH2    0  -0.576  -1.0007  -0.5094   0.0566
 OKG  C3  C  CH2    0  -0.562   0.0901   0.5342  -0.1403
 OKG  C2  C  C      0   0.518   1.4714  -0.0763  -0.2243
 OKG  O5  O  O      0  -0.516   1.7213  -1.0503  -0.9122
 OKG  O2  O  O     -1  -0.662   3.6629   0.1074   0.4761
 OKG  O1  O  OC2    0  -0.293   2.3286   0.5777   0.5075
 OKG  H2  H  HCH2   0   0.216  -0.8389  -1.0547   0.9907
 OKG  H3  H  HCH2   0   0.231  -0.9296  -1.2600  -0.7377
 OKG  H4  H  HCH2   0   0.243  -0.0947   1.0737  -1.0735
 OKG  H5  H  HCH2   0   0.227   0.0534   1.2805   0.6552

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  1.415  0.020  1.415
 OKG  O1  C2  single  1.303  0.020  1.303
 OKG  O5  C2  double  1.218  0.020  1.218
 OKG  C2  C3  single  1.513  0.020  1.513
 OKG  C3  C4  single  1.522  0.020  1.522
 OKG  C4  C5  single  1.539  0.020  1.539
 OKG  C5  O3  deloc   1.247  0.020  1.247
 OKG  C5  O4  deloc   1.249  0.020  1.249
 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  C4  C5  O3  117.52  3.000
 OKG  O3  C5  O4  126.26  3.000
 OKG  C4  C5  O4  116.20  3.000
 OKG  H3  C4  H2  105.55  3.000
 OKG  H3  C4  C3  109.24  3.000
 OKG  H2  C4  C3  110.26  3.000
 OKG  H3  C4  C5  107.72  3.000
 OKG  H2  C4  C5  109.13  3.000
 OKG  C3  C4  C5  114.54  3.000
 OKG  H5  C3  H4  106.20  3.000
 OKG  H5  C3  C2  110.31  3.000
 OKG  H4  C3  C2  107.82  3.000
 OKG  H5  C3  C4  110.51  3.000
 OKG  H4  C3  C4  109.12  3.000
 OKG  C2  C3  C4  112.64  3.000
 OKG  O1  C2  O5  125.69  3.000
 OKG  O5  C2  C3  122.78  3.000
 OKG  O1  C2  C3  111.53  3.000
 OKG  O2  O1  C2  116.17  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  Var_01  C3  C4  C5  O4  -158.05  30.0  2
 OKG  Var_02  C2  C3  C4  C5  -175.65  30.0  1
 OKG  Var_03  O1  C2  C3  C4  -134.47  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-2  C3  0.020
 OKG  plan-2  C2  0.020
 OKG  plan-2  O5  0.020
 OKG  plan-2  O1  0.020

