# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:22:38 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)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
 FSQ  FSQ  '(1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid'  ligand  26  13  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FSQ
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
 FSQ  O16  O  O      0  -0.605  -3.1672  -1.2161   0.3196
 FSQ  C14  C  C      0   0.436  -2.7162  -0.1121  -0.0460
 FSQ  O15  O  OC    -1  -0.615  -3.3831   0.9274  -0.2282
 FSQ  C5   C  CH1    0  -0.398  -1.2017  -0.0173  -0.3359
 FSQ  C6   C  CH2    0  -0.432  -0.4025  -1.1790   0.2411
 FSQ  C1   C  CT     0   0.178   1.0965  -1.1056  -0.0705
 FSQ  O28  O  OH1    0  -0.683   1.3206  -1.1530  -1.4725
 FSQ  C21  C  CH3    0  -0.668   1.8219  -2.2630   0.6138
 FSQ  C4   C  CH2    0  -0.459  -0.6120   1.3090   0.1391
 FSQ  C3   C  CH1    0   0.032   0.8707   1.4098  -0.1841
 FSQ  O19  O  OH1    0  -0.687   1.4540   2.5866   0.3555
 FSQ  C2   C  CH1    0   0.084   1.6403   0.2389   0.4173
 FSQ  O17  O  OH1    0  -0.684   3.0149   0.3185   0.1239
 FSQ  H2   H  HCH1   0   0.223  -1.1021  -0.0501  -1.4299
 FSQ  H3   H  HCH2   0   0.211  -0.5335  -1.2125   1.3278
 FSQ  H4   H  HCH2   0   0.227  -0.7897  -2.1307  -0.1337
 FSQ  H5   H  HOH1   0   0.442   0.8953  -1.9478  -1.8116
 FSQ  H6   H  HCH3   0   0.225   1.4127  -3.2178   0.2752
 FSQ  H7   H  HCH3   0   0.235   2.8893  -2.2570   0.3955
 FSQ  H8   H  HCH2   0   0.229  -1.1448   2.1444  -0.3195
 FSQ  H9   H  HCH2   0   0.206  -0.7447   1.4063   1.2240
 FSQ  H10  H  HCH1   0   0.200   1.0024   1.3936  -1.2746
 FSQ  H11  H  HOH1   0   0.452   1.1664   3.3358  -0.1742
 FSQ  H12  H  HCH1   0   0.190   1.4763   0.2657   1.5086
 FSQ  H13  H  HOH1   0   0.443   3.3052   1.2075   0.3538
 FSQ  H14  H  HCH3   0   0.219   1.6987  -2.2206   1.6972

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
 FSQ  O16  C14  deloc   1.247  0.020  1.247
 FSQ  O15  C14  deloc   1.248  0.020  1.248
 FSQ  C14  C5   single  1.545  0.020  1.545
 FSQ  C6   C5   single  1.524  0.020  1.524
 FSQ  C6   C1   single  1.533  0.020  1.533
 FSQ  C5   C4   single  1.527  0.020  1.527
 FSQ  C21  C1   single  1.528  0.020  1.528
 FSQ  C4   C3   single  1.521  0.020  1.521
 FSQ  C1   C2   single  1.530  0.020  1.530
 FSQ  C1   O28  single  1.421  0.020  1.421
 FSQ  C2   C3   single  1.525  0.020  1.525
 FSQ  C2   O17  single  1.408  0.020  1.408
 FSQ  C3   O19  single  1.420  0.020  1.420
 FSQ  C5   H2   single  0.970  0.020  1.090
 FSQ  C6   H3   single  0.970  0.020  1.090
 FSQ  C6   H4   single  0.970  0.020  1.090
 FSQ  O28  H5   single  0.850  0.020  0.980
 FSQ  C21  H6   single  0.970  0.020  1.090
 FSQ  C21  H7   single  0.970  0.020  1.090
 FSQ  C4   H8   single  0.970  0.020  1.090
 FSQ  C4   H9   single  0.970  0.020  1.090
 FSQ  C3   H10  single  0.970  0.020  1.090
 FSQ  O19  H11  single  0.850  0.020  0.980
 FSQ  C2   H12  single  0.970  0.020  1.090
 FSQ  O17  H13  single  0.850  0.020  0.980
 FSQ  C21  H14  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
 FSQ  C5   C14  O15  116.44  3.000
 FSQ  C5   C14  O16  117.63  3.000
 FSQ  O15  C14  O16  125.92  3.000
 FSQ  H2   C5   C4   107.49  3.000
 FSQ  H2   C5   C6   107.86  3.000
 FSQ  C4   C5   C6   109.99  3.000
 FSQ  H2   C5   C14  105.89  3.000
 FSQ  C4   C5   C14  111.93  3.000
 FSQ  C6   C5   C14  113.35  3.000
 FSQ  H4   C6   H3   105.73  3.000
 FSQ  H4   C6   C1   108.56  3.000
 FSQ  H3   C6   C1   108.67  3.000
 FSQ  H4   C6   C5   110.36  3.000
 FSQ  H3   C6   C5   109.66  3.000
 FSQ  C1   C6   C5   113.54  3.000
 FSQ  C2   C1   C21  110.74  3.000
 FSQ  C2   C1   O28  106.73  3.000
 FSQ  C21  C1   O28  109.99  3.000
 FSQ  O28  C1   C6   110.69  3.000
 FSQ  C2   C1   C6   108.96  3.000
 FSQ  C21  C1   C6   109.69  3.000
 FSQ  H5   O28  C1   107.78  3.000
 FSQ  H14  C21  H7   108.02  3.000
 FSQ  H14  C21  H6   107.42  3.000
 FSQ  H7   C21  H6   108.04  3.000
 FSQ  H14  C21  C1   111.20  3.000
 FSQ  H7   C21  C1   111.79  3.000
 FSQ  H6   C21  C1   110.21  3.000
 FSQ  H9   C4   H8   106.77  3.000
 FSQ  H9   C4   C3   108.80  3.000
 FSQ  H8   C4   C3   109.62  3.000
 FSQ  H9   C4   C5   109.74  3.000
 FSQ  H8   C4   C5   110.20  3.000
 FSQ  C3   C4   C5   111.58  3.000
 FSQ  H10  C3   C2   108.65  3.000
 FSQ  H10  C3   O19  109.89  3.000
 FSQ  C2   C3   O19  106.21  3.000
 FSQ  H10  C3   C4   109.08  3.000
 FSQ  O19  C3   C4   112.00  3.000
 FSQ  C2   C3   C4   110.94  3.000
 FSQ  H11  O19  C3   108.27  3.000
 FSQ  H12  C2   O17  110.47  3.000
 FSQ  H12  C2   C3   107.24  3.000
 FSQ  O17  C2   C3   111.54  3.000
 FSQ  H12  C2   C1   106.48  3.000
 FSQ  O17  C2   C1   109.28  3.000
 FSQ  C3   C2   C1   111.69  3.000
 FSQ  H13  O17  C2   107.26  3.000

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
 FSQ  chir_01  C5  C14  C6   C4  positiv
 FSQ  chir_02  C1  C6   C21  C2  positiv
 FSQ  chir_03  C3  O19  C2   C4  negativ
 FSQ  chir_04  C2  O17  C3   C1  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
 FSQ  plan-1  O16  0.020
 FSQ  plan-1  C14  0.020
 FSQ  plan-1  O15  0.020
 FSQ  plan-1  C5   0.020

