# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 02:42:17 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: (2~{R},3~{R})-2,3-bis(oxidanyl)butane-1,4-disulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](C[S](O)(=O)=O)[C@@H](O)C[S](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
 F8U  F8U  '(2~{R},3~{R})-2,3-bis(oxidanyl)butane-1,4-disulfonic acid'  ligand  24  14  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_F8U
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
 F8U  C01  C  CH2   0  -0.682  24.8983  49.5343  80.5833
 F8U  C02  C  CH1   0   0.028  23.4261  49.3377  80.9596
 F8U  C03  C  CH1   0   0.020  22.5267  49.6787  79.7577
 F8U  C04  C  CH2   0  -0.677  22.5582  51.1915  79.4870
 F8U  O06  O  OS    0  -0.652  20.5164  51.0707  77.8114
 F8U  O07  O  OS    0  -0.700  21.8889  53.1540  77.8289
 F8U  O08  O  OS    0  -0.642  22.8295  51.1550  76.8594
 F8U  O09  O  OH1   0  -0.651  21.2354  49.2568  80.0865
 F8U  O10  O  OH1   0  -0.652  23.1739  48.0039  81.2975
 F8U  O12  O  OS    0  -0.713  25.7815  48.2011  82.7294
 F8U  O13  O  OS    0  -0.639  27.3688  49.6667  81.4862
 F8U  O14  O  OS    0  -0.648  25.5305  50.5814  82.9265
 F8U  S05  S  S     0   1.446  21.8836  51.5606  77.8748
 F8U  S11  S  S     0   1.444  26.0092  49.5972  81.9801
 F8U  H1   H  HCH2  0   0.329  25.2452  48.7382  79.9218
 F8U  H2   H  HCH2  0   0.318  25.0872  50.4836  80.0802
 F8U  H3   H  HCH1  0   0.253  23.1613  50.0189  81.7791
 F8U  H4   H  HCH1  0   0.245  22.9157  49.1428  78.8784
 F8U  H5   H  HCH2  0   0.318  23.5620  51.6146  79.4814
 F8U  H6   H  HCH2  0   0.327  21.9644  51.7212  80.2342
 F8U  H7   H  HOH1  0   0.454  20.6524  49.4069  79.3343
 F8U  H8   H  HOH1  0   0.460  23.3776  47.8650  82.2266
 F8U  H9   H  H     0   0.509  21.1242  53.5422  78.2865
 F8U  H10  H  H     0   0.507  26.2288  47.4619  82.2848

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
 F8U  O08  S05  double  1.446  0.020  1.446
 F8U  S05  O06  double  1.454  0.020  1.454
 F8U  S05  O07  single  1.594  0.020  1.594
 F8U  S05  C04  single  1.786  0.020  1.786
 F8U  C04  C03  single  1.537  0.020  1.537
 F8U  C03  O09  single  1.398  0.020  1.398
 F8U  C03  C02  single  1.539  0.020  1.539
 F8U  O10  C02  single  1.399  0.020  1.399
 F8U  C02  C01  single  1.532  0.020  1.532
 F8U  C01  S11  single  1.786  0.020  1.786
 F8U  O13  S11  double  1.448  0.020  1.448
 F8U  O14  S11  double  1.447  0.020  1.447
 F8U  S11  O12  single  1.601  0.020  1.601
 F8U  C01  H1   single  0.970  0.020  1.090
 F8U  C01  H2   single  0.970  0.020  1.090
 F8U  C02  H3   single  0.970  0.020  1.090
 F8U  C03  H4   single  0.970  0.020  1.090
 F8U  C04  H5   single  0.970  0.020  1.090
 F8U  C04  H6   single  0.970  0.020  1.090
 F8U  O09  H7   single  0.850  0.020  0.980
 F8U  O10  H8   single  0.850  0.020  0.980
 F8U  O07  H9   single  0.850  0.020  0.980
 F8U  O12  H10  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
 F8U  H2   C01  H1   107.46  3.000
 F8U  H2   C01  S11  102.84  3.000
 F8U  H1   C01  S11  107.57  3.000
 F8U  H2   C01  C02  113.04  3.000
 F8U  H1   C01  C02  111.14  3.000
 F8U  S11  C01  C02  114.21  3.000
 F8U  H3   C02  O10  111.58  3.000
 F8U  H3   C02  C03  107.72  3.000
 F8U  O10  C02  C03  107.13  3.000
 F8U  H3   C02  C01  109.60  3.000
 F8U  O10  C02  C01  110.79  3.000
 F8U  C03  C02  C01  109.95  3.000
 F8U  H4   C03  O09  111.56  3.000
 F8U  H4   C03  C04  109.34  3.000
 F8U  O09  C03  C04  110.94  3.000
 F8U  H4   C03  C02  108.02  3.000
 F8U  O09  C03  C02  106.81  3.000
 F8U  C04  C03  C02  110.09  3.000
 F8U  H6   C04  H5   108.44  3.000
 F8U  H6   C04  S05  108.19  3.000
 F8U  H5   C04  S05  105.25  3.000
 F8U  H6   C04  C03  110.24  3.000
 F8U  H5   C04  C03  113.71  3.000
 F8U  S05  C04  C03  110.77  3.000
 F8U  H9   O07  S05  112.52  3.000
 F8U  H7   O09  C03  109.16  3.000
 F8U  H8   O10  C02  109.45  3.000
 F8U  H10  O12  S11  112.57  3.000
 F8U  O08  S05  O07  104.96  3.000
 F8U  O07  S05  O06  109.80  3.000
 F8U  O08  S05  O06  119.35  3.000
 F8U  O07  S05  C04  103.37  3.000
 F8U  O06  S05  C04  108.96  3.000
 F8U  O08  S05  C04  109.20  3.000
 F8U  O14  S11  O13  120.08  3.000
 F8U  O14  S11  O12  103.89  3.000
 F8U  O13  S11  O12  109.57  3.000
 F8U  O12  S11  C01  104.29  3.000
 F8U  O14  S11  C01  109.25  3.000
 F8U  O13  S11  C01  108.60  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
 F8U  Var_01  O13  S11  C01  C02  175.04  30.0  3
 F8U  Var_02  O08  S05  C04  C03  -73.17  30.0  1

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
 F8U  chir_01  C02  C03  O10  C01  negativ
 F8U  chir_02  C03  O09  C02  C04  positiv

