# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 17:54:46 2022
#   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  22  14  .  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_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  -0.693  24.8520  49.4155  80.6159
 F8U  C02  C  CH1    0   0.050  23.3566  49.2321  80.8707
 F8U  C03  C  CH1    0   0.051  22.5201  49.6351  79.6534
 F8U  C04  C  CH2    0  -0.693  22.6677  51.1227  79.3350
 F8U  O06  O  OS     0  -0.763  20.3918  51.1182  78.0404
 F8U  O07  O  OS    -1  -0.741  21.8767  53.0669  77.7601
 F8U  O08  O  OS     0  -0.748  22.4669  50.9046  76.7266
 F8U  O09  O  OH1    0  -0.689  21.1818  49.3126  79.9396
 F8U  O10  O  OH1    0  -0.689  23.0583  47.8878  81.1565
 F8U  O12  O  OS    -1  -0.763  25.4071  47.7342  82.5428
 F8U  O13  O  OS     0  -0.741  27.2459  49.1002  81.6288
 F8U  O14  O  OS     0  -0.749  25.5171  50.1394  83.0519
 F8U  S05  S  S      0   1.409  21.7864  51.6007  77.8323
 F8U  S11  S  S      0   1.410  25.8483  49.0803  82.0839
 F8U  H1   H  HCH2   0   0.268  25.1878  48.7418  79.8233
 F8U  H2   H  HCH2   0   0.273  25.0960  50.4344  80.3154
 F8U  H3   H  HCH1   0   0.193  23.0660  49.8894  81.7066
 F8U  H4   H  HCH1   0   0.193  22.8904  49.0586  78.7898
 F8U  H5   H  HCH2   0   0.273  23.7078  51.4044  79.1709
 F8U  H6   H  HCH2   0   0.268  22.2796  51.7293  80.1573
 F8U  H7   H  HOH1   0   0.440  20.6344  49.8008  79.2996
 F8U  H8   H  HOH1   0   0.440  23.7555  47.5718  81.7579

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  deloc   1.473  0.020  1.473
 F8U  S05  O06  deloc   1.490  0.020  1.490
 F8U  S05  O07  deloc   1.471  0.020  1.471
 F8U  S05  C04  single  1.806  0.020  1.806
 F8U  C04  C03  single  1.528  0.020  1.528
 F8U  C03  O09  single  1.406  0.020  1.406
 F8U  C03  C02  single  1.531  0.020  1.531
 F8U  O10  C02  single  1.406  0.020  1.406
 F8U  C02  C01  single  1.528  0.020  1.528
 F8U  C01  S11  single  1.805  0.020  1.805
 F8U  O13  S11  deloc   1.470  0.020  1.470
 F8U  O14  S11  deloc   1.473  0.020  1.473
 F8U  S11  O12  deloc   1.489  0.020  1.489
 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

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   107.91  3.000
 F8U  H2   C01  S11  105.92  3.000
 F8U  H1   C01  S11  107.80  3.000
 F8U  H2   C01  C02  112.16  3.000
 F8U  H1   C01  C02  110.34  3.000
 F8U  S11  C01  C02  112.47  3.000
 F8U  H3   C02  O10  111.09  3.000
 F8U  H3   C02  C03  107.58  3.000
 F8U  O10  C02  C03  107.30  3.000
 F8U  H3   C02  C01  108.23  3.000
 F8U  O10  C02  C01  110.87  3.000
 F8U  C03  C02  C01  111.75  3.000
 F8U  H4   C03  O09  111.05  3.000
 F8U  H4   C03  C04  108.26  3.000
 F8U  O09  C03  C04  110.95  3.000
 F8U  H4   C03  C02  107.56  3.000
 F8U  O09  C03  C02  107.33  3.000
 F8U  C04  C03  C02  111.66  3.000
 F8U  H6   C04  H5   107.98  3.000
 F8U  H6   C04  S05  107.80  3.000
 F8U  H5   C04  S05  105.78  3.000
 F8U  H6   C04  C03  110.43  3.000
 F8U  H5   C04  C03  112.03  3.000
 F8U  S05  C04  C03  112.56  3.000
 F8U  H7   O09  C03  106.64  3.000
 F8U  H8   O10  C02  106.50  3.000
 F8U  O08  S05  O07  113.94  3.000
 F8U  O07  S05  O06  112.78  3.000
 F8U  O08  S05  O06  112.59  3.000
 F8U  O07  S05  C04  105.94  3.000
 F8U  O06  S05  C04  104.76  3.000
 F8U  O08  S05  C04  105.90  3.000
 F8U  O14  S11  O13  114.05  3.000
 F8U  O14  S11  O12  112.39  3.000
 F8U  O13  S11  O12  112.92  3.000
 F8U  O12  S11  C01  104.77  3.000
 F8U  O14  S11  C01  106.07  3.000
 F8U  O13  S11  C01  105.69  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  171.73  30.0  3
 F8U  Var_02  O08  S05  C04  C03  -65.80  30.0  3

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

