# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 13:49:16 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (2~{S})-2-oxidanyl-3-oxidanylidene-butanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](C(O)=O)C(=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
 F7C  F7C  '(2~{S})-2-oxidanyl-3-oxidanylidene-butanedioic acid'  ligand  12  10  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F7C
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
 F7C  O01   O  OC    -1  -0.683  28.2036  -5.0629  25.7684
 F7C  C02   C  C      0   0.295  29.1457  -4.2715  25.5772
 F7C  O03   O  O      0  -0.450  29.1263  -3.0322  25.5110
 F7C  C04   C  C      0   0.248  30.5072  -4.9352  25.3577
 F7C  C05   C  CH1    0  -0.150  31.1126  -5.6350  26.5678
 F7C  O06   O  OH1    0  -0.631  30.6238  -5.0395  27.7374
 F7C  C07   C  C      0   0.387  32.6565  -5.5291  26.5105
 F7C  O08   O  O      0  -0.668  33.2597  -6.3878  25.8520
 F7C  O09   O  OC    -1  -0.567  33.1318  -4.6700  27.2811
 F7C  O10   O  O      0  -0.464  31.0287  -4.9354  24.2624
 F7C  H051  H  HCH1   0   0.223  30.8147  -6.6907  26.5224
 F7C  H061  H  HOH1   0   0.462  31.3661  -4.4896  28.0394

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
 F7C  O10  C04   double  1.213  0.020  1.213
 F7C  O03  C02   deloc   1.241  0.020  1.241
 F7C  C04  C02   single  1.530  0.020  1.530
 F7C  C04  C05   single  1.523  0.020  1.523
 F7C  C02  O01   deloc   1.245  0.020  1.245
 F7C  O08  C07   deloc   1.239  0.020  1.239
 F7C  C07  C05   single  1.549  0.020  1.549
 F7C  C07  O09   deloc   1.248  0.020  1.248
 F7C  C05  O06   single  1.400  0.020  1.400
 F7C  C05  H051  single  0.970  0.020  1.090
 F7C  O06  H061  single  0.850  0.020  0.980

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
 F7C  C04   C02  O03  116.06  3.000
 F7C  C04   C02  O01  114.80  3.000
 F7C  O03   C02  O01  129.12  3.000
 F7C  O10   C04  C05  123.11  3.000
 F7C  C05   C04  C02  116.03  3.000
 F7C  O10   C04  C02  120.79  3.000
 F7C  H051  C05  C07  109.55  3.000
 F7C  H051  C05  O06  110.40  3.000
 F7C  C07   C05  O06  110.47  3.000
 F7C  H051  C05  C04  107.53  3.000
 F7C  O06   C05  C04  109.23  3.000
 F7C  C07   C05  C04  109.60  3.000
 F7C  H061  O06  C05  103.51  3.000
 F7C  O09   C07  O08  128.31  3.000
 F7C  O09   C07  C05  113.82  3.000
 F7C  O08   C07  C05  117.24  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
 F7C  Var_01  O10  C04  C02  O01  108.63  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 F7C  chir_01  C05  C04  C07  O06  negativ

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
 F7C  plan-1  C02  0.020
 F7C  plan-1  C04  0.020
 F7C  plan-1  C05  0.020
 F7C  plan-1  O10  0.020
 F7C  plan-2  O01  0.020
 F7C  plan-2  C02  0.020
 F7C  plan-2  O03  0.020
 F7C  plan-2  C04  0.020
 F7C  plan-3  C05  0.020
 F7C  plan-3  C07  0.020
 F7C  plan-3  O08  0.020
 F7C  plan-3  O09  0.020

