# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 20:34:14 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 4,5-dioxopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC(=O)C=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
 HKV  HKV  '4,5-dioxopentanoic acid  '  ligand  15  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HKV
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
 HKV  O4    O  OH1   0  -0.594  -2.8161  -0.5115   2.7239
 HKV  C5    C  C     0   0.559  -1.8507  -0.8011   1.8594
 HKV  O3    O  O     0  -0.442  -1.9496  -1.6615   1.0210
 HKV  C4    C  CH2   0  -0.580  -0.6422   0.0689   2.0689
 HKV  C3    C  CH2   0  -0.585   0.4295  -0.1679   1.0262
 HKV  C2    C  C     0   0.316   1.6501   0.6677   1.2195
 HKV  O5    O  O     0  -0.352   1.8279   1.4571   2.1099
 HKV  C1    C  C1    0   0.111   2.7489   0.4659   0.1653
 HKV  O2    O  O     0  -0.325   3.7866   1.0609   0.2343
 HKV  H4    H  HOH1  0   0.481  -3.5800  -1.0877   2.5717
 HKV  HA    H  HCH2  0   0.296  -0.2572  -0.1222   3.0746
 HKV  H3C1  H  HCH2  0   0.299   0.0557   0.0243   0.0135
 HKV  H3C2  H  HCH2  0   0.300   0.7521  -1.2157   1.0066
 HKV  H1    H  H     0   0.223   2.5263  -0.2487  -0.6436
 HKV  H41   H  HCH2  0   0.293  -0.9630   1.1136   2.0678

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
 HKV  O4  C5    single  1.328  0.020  1.328
 HKV  O4  H4    single  0.850  0.020  0.980
 HKV  C5  O3    double  1.205  0.020  1.205
 HKV  C5  C4    single  1.504  0.020  1.504
 HKV  C4  H41   single  0.970  0.020  1.090
 HKV  C4  C3    single  1.514  0.020  1.514
 HKV  C4  HA    single  0.970  0.020  1.090
 HKV  C3  C2    single  1.492  0.020  1.492
 HKV  C3  H3C1  single  0.970  0.020  1.090
 HKV  C3  H3C2  single  0.970  0.020  1.090
 HKV  C2  O5    double  1.203  0.020  1.203
 HKV  C2  C1    single  1.536  0.020  1.536
 HKV  C1  O2    double  1.198  0.020  1.198
 HKV  C1  H1    single  0.930  0.020  1.080

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
 HKV  H4    O4  C5    109.94  3.000
 HKV  C4    C5  O3    125.16  3.000
 HKV  C4    C5  O4    111.55  3.000
 HKV  O3    C5  O4    123.29  3.000
 HKV  H41   C4  HA    105.74  3.000
 HKV  HA    C4  C3    110.90  3.000
 HKV  H41   C4  C3    110.89  3.000
 HKV  HA    C4  C5    108.06  3.000
 HKV  C3    C4  C5    112.49  3.000
 HKV  H41   C4  C5    108.49  3.000
 HKV  H3C2  C3  H3C1  104.56  3.000
 HKV  H3C2  C3  C2    107.27  3.000
 HKV  H3C1  C3  C2    107.48  3.000
 HKV  H3C2  C3  C4    111.72  3.000
 HKV  H3C1  C3  C4    111.55  3.000
 HKV  C2    C3  C4    113.72  3.000
 HKV  C1    C2  O5    119.24  3.000
 HKV  C1    C2  C3    115.01  3.000
 HKV  O5    C2  C3    125.76  3.000
 HKV  H1    C1  O2    122.63  3.000
 HKV  H1    C1  C2    116.39  3.000
 HKV  O2    C1  C2    120.98  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
 HKV  CONST_01  H4  O4  C5  O3     0.00   0.0  0
 HKV  Var_01    C3  C4  C5  O4  -175.49  30.0  3
 HKV  Var_02    C2  C3  C4  C5  -179.17  30.0  3
 HKV  Var_03    O5  C2  C3  C4     0.95  30.0  3
 HKV  Var_04    O2  C1  C2  C3  -178.33  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
 HKV  plan-1  C3  0.020
 HKV  plan-1  C2  0.020
 HKV  plan-1  O5  0.020
 HKV  plan-1  C1  0.020
 HKV  plan-2  O4  0.020
 HKV  plan-2  C5  0.020
 HKV  plan-2  O3  0.020
 HKV  plan-2  C4  0.020
 HKV  plan-2  H4  0.020
 HKV  plan-3  C2  0.020
 HKV  plan-3  C1  0.020
 HKV  plan-3  O2  0.020
 HKV  plan-3  H1  0.020

