# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 13:59:29 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: (2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H](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
 U8W  U8W  '(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexane-1-sulfonic acid'  ligand  31  19  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U8W
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
 U8W  C4   C  CH1    0   0.053   0.4811   -5.5262  -1.1547
 U8W  C5   C  CH1    0   0.023   1.4080   -6.6039  -1.7255
 U8W  C6   C  CH2    0  -0.674   1.2110   -7.9342  -1.0000
 U8W  C3   C  CH1    0  -0.012   0.4904   -4.2481  -2.0058
 U8W  O11  O  OS     0  -0.751   3.7252   -8.6929  -1.0202
 U8W  S1   S  S      0   1.405   2.4212   -9.1716  -1.5118
 U8W  O9   O  OS    -1  -0.744   1.9918  -10.4487  -0.9198
 U8W  O10  O  OS     0  -0.767   2.3403   -9.1755  -3.0005
 U8W  O8   O  OH1    0  -0.697   1.1433   -6.7272  -3.1023
 U8W  O7   O  OH1    0  -0.702   0.8698   -5.3166   0.1844
 U8W  O6   O  OH1    0  -0.684   1.7881   -3.7126  -2.1774
 U8W  C1   C  CH1    0  -0.041  -0.3884   -3.1556  -1.4011
 U8W  C2   C  CH2    0  -0.166  -0.6238   -1.9770  -2.3525
 U8W  O2   O  O2     0  -0.649  -1.1285   -2.3526  -3.5944
 U8W  P1   P  P      0   1.222  -2.8148   -2.6804  -3.7532
 U8W  O3   O  OP    -1  -0.896  -3.5047   -1.4379  -3.1975
 U8W  O4   O  OP    -1  -0.888  -3.0583   -3.9478  -2.9337
 U8W  O5   O  O      0  -0.887  -2.9150   -2.8650  -5.2601
 U8W  H1   H  HCH1   0   0.183  -0.5544   -5.9061  -1.2053
 U8W  H2   H  HCH1   0   0.196   2.4427   -6.2710  -1.5495
 U8W  H3   H  HCH2   0   0.262   0.2154   -8.3344  -1.2091
 U8W  H4   H  HCH2   0   0.275   1.3106   -7.8138   0.0791
 U8W  H5   H  HCH1   0   0.222   0.0362   -4.5065  -2.9662
 U8W  H6   H  HOH1   0   0.445   1.5696   -7.5541  -3.3905
 U8W  H7   H  HOH1   0   0.446   0.6311   -4.4073   0.4193
 U8W  H8   H  HOH1   0   0.453   2.2474   -4.2317  -2.8434
 U8W  H9   H  HCH1   0   0.238  -1.3574   -3.5976  -1.1654
 U8W  H11  H  HCH2   0   0.181   0.3343   -1.4614  -2.5085
 U8W  H12  H  HCH2   0   0.180  -1.2837   -1.2629  -1.8414
 U8W  O1   O  OH1    0  -0.675   0.1394   -2.6786  -0.1636
 U8W  H10  H  HOH1   0   0.448   0.9793   -2.2398  -0.3449

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
 U8W  O5   P1   deloc   1.521  0.020  1.521
 U8W  O3   P1   deloc   1.526  0.020  1.526
 U8W  P1   O2   single  1.725  0.020  1.725
 U8W  P1   O4   deloc   1.529  0.020  1.529
 U8W  O2   C2   single  1.392  0.020  1.392
 U8W  O10  S1   deloc   1.491  0.020  1.491
 U8W  O8   C5   single  1.407  0.020  1.407
 U8W  O11  S1   deloc   1.474  0.020  1.474
 U8W  C2   C1   single  1.533  0.020  1.533
 U8W  S1   O9   deloc   1.472  0.020  1.472
 U8W  S1   C6   single  1.805  0.020  1.805
 U8W  C5   C6   single  1.528  0.020  1.528
 U8W  C5   C4   single  1.532  0.020  1.532
 U8W  C3   C1   single  1.527  0.020  1.527
 U8W  C3   C4   single  1.536  0.020  1.536
 U8W  C3   O6   single  1.414  0.020  1.414
 U8W  C4   O7   single  1.410  0.020  1.410
 U8W  C4   H1   single  0.970  0.020  1.090
 U8W  C5   H2   single  0.970  0.020  1.090
 U8W  C6   H3   single  0.970  0.020  1.090
 U8W  C6   H4   single  0.970  0.020  1.090
 U8W  C3   H5   single  0.970  0.020  1.090
 U8W  O8   H6   single  0.850  0.020  0.980
 U8W  O7   H7   single  0.850  0.020  0.980
 U8W  O6   H8   single  0.850  0.020  0.980
 U8W  C1   H9   single  0.970  0.020  1.090
 U8W  C2   H11  single  0.970  0.020  1.090
 U8W  C2   H12  single  0.970  0.020  1.090
 U8W  C1   O1   single  1.427  0.020  1.427
 U8W  O1   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
 U8W  H1   C4  O7   110.68  3.000
 U8W  H1   C4  C3   105.46  3.000
 U8W  O7   C4  C3   113.64  3.000
 U8W  H1   C4  C5   107.96  3.000
 U8W  O7   C4  C5   106.96  3.000
 U8W  C3   C4  C5   112.05  3.000
 U8W  H2   C5  O8   111.07  3.000
 U8W  H2   C5  C6   107.97  3.000
 U8W  O8   C5  C6   111.34  3.000
 U8W  H2   C5  C4   107.24  3.000
 U8W  C6   C5  C4   110.95  3.000
 U8W  O8   C5  C4   108.20  3.000
 U8W  H4   C6  H3   108.23  3.000
 U8W  H4   C6  S1   107.17  3.000
 U8W  H3   C6  S1   107.79  3.000
 U8W  H4   C6  C5   111.22  3.000
 U8W  H3   C6  C5   110.20  3.000
 U8W  S1   C6  C5   112.07  3.000
 U8W  H5   C3  C1   106.13  3.000
 U8W  H5   C3  O6   111.35  3.000
 U8W  C1   C3  O6   107.77  3.000
 U8W  H5   C3  C4   106.71  3.000
 U8W  O6   C3  C4   112.83  3.000
 U8W  C1   C3  C4   111.87  3.000
 U8W  O10  S1  O9   112.55  3.000
 U8W  O9   S1  O11  113.94  3.000
 U8W  O10  S1  O11  112.46  3.000
 U8W  O9   S1  C6   106.58  3.000
 U8W  O11  S1  C6   106.02  3.000
 U8W  O10  S1  C6   104.39  3.000
 U8W  H6   O8  C5   106.36  3.000
 U8W  H7   O7  C4   107.57  3.000
 U8W  H8   O6  C3   108.54  3.000
 U8W  O1   C1  H9   106.05  3.000
 U8W  O1   C1  C2   109.75  3.000
 U8W  H9   C1  C2   108.01  3.000
 U8W  O1   C1  C3   111.69  3.000
 U8W  H9   C1  C3   107.88  3.000
 U8W  C2   C1  C3   113.13  3.000
 U8W  H12  C2  H11  106.54  3.000
 U8W  H12  C2  O2   111.88  3.000
 U8W  H11  C2  O2   108.41  3.000
 U8W  H12  C2  C1   107.66  3.000
 U8W  H11  C2  C1   108.35  3.000
 U8W  O2   C2  C1   113.70  3.000
 U8W  P1   O2  C2   119.19  3.000
 U8W  O5   P1  O4   114.83  3.000
 U8W  O4   P1  O3   114.07  3.000
 U8W  O5   P1  O3   115.45  3.000
 U8W  O4   P1  O2   105.30  3.000
 U8W  O3   P1  O2   104.69  3.000
 U8W  O5   P1  O2   100.29  3.000
 U8W  H10  O1  C1   108.11  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
 U8W  Var_01  O10  S1  C6  C5   -51.55  30.0  3
 U8W  Var_02  O5   P1  O2  C2   173.27  30.0  3
 U8W  Var_03  H11  C2  O2  P1  -159.14  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
 U8W  chir_01  C4  C5  C3  O7  positiv
 U8W  chir_02  C5  O8  C4  C6  negativ
 U8W  chir_03  C3  O6  C4  C1  negativ
 U8W  chir_04  C1  O1  C3  C2  positiv

