# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:43:54 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: 1-thio-beta-D-talopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](S)[C@@H](O)[C@@H](O)[C@H]1O
#
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
 TWJ  TWJ  1-thio-beta-D-talopyranose  D-saccharide  24  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TWJ
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
 TWJ  S1   S  S2    0  -0.205  20.3454  39.6199  33.0168
 TWJ  C1   C  CH1   0  -0.148  19.5317  38.0295  33.3192
 TWJ  O5   O  O2    0  -0.470  20.0332  37.0888  32.4104
 TWJ  C5   C  CH1   0  -0.018  19.4922  35.7979  32.6218
 TWJ  C6   C  CH2   0  -0.153  20.2344  34.8202  31.7361
 TWJ  O6   O  OH1   0  -0.671  21.5655  34.7311  32.1875
 TWJ  C4   C  CH1   0   0.014  17.9887  35.7864  32.3780
 TWJ  O4   O  OH1   0  -0.667  17.7435  35.9920  31.0107
 TWJ  C3   C  CH1   0  -0.019  17.3439  36.8454  33.2711
 TWJ  O3   O  OH1   0  -0.670  15.9818  36.9368  32.9180
 TWJ  C2   C  CH1   0   0.029  18.0281  38.2149  33.1714
 TWJ  O2   O  OH1   0  -0.664  17.7828  38.8646  31.9548
 TWJ  H1   H  HCH1  0   0.267  19.7445  37.7239  34.3519
 TWJ  H5   H  HCH1  0   0.227  19.6478  35.4949  33.6704
 TWJ  H61  H  HCH2  0   0.207  20.1811  35.1497  30.6922
 TWJ  H62  H  HCH2  0   0.203  19.7194  33.8526  31.7968
 TWJ  HO6  H  HOH1  0   0.456  22.0303  34.1075  31.6226
 TWJ  H4   H  HCH1  0   0.228  17.6114  34.8044  32.7018
 TWJ  HO4  H  HOH1  0   0.452  16.7914  35.9865  30.8705
 TWJ  H3   H  HCH1  0   0.234  17.4601  36.5013  34.3079
 TWJ  HO3  H  HOH1  0   0.464  15.5024  37.3818  33.6247
 TWJ  H2   H  HCH1  0   0.228  17.6849  38.8244  34.0221
 TWJ  HO2  H  HOH1  0   0.449  16.8555  38.7319  31.7283
 TWJ  HS1  H  HSH1  0   0.228  21.4780  39.3465  33.6741

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
 TWJ  O4  C4   single  1.404  0.020  1.404
 TWJ  C6  O6   single  1.408  0.020  1.408
 TWJ  C6  C5   single  1.514  0.020  1.514
 TWJ  O2  C2   single  1.401  0.020  1.401
 TWJ  C4  C5   single  1.523  0.020  1.523
 TWJ  C4  C3   single  1.528  0.020  1.528
 TWJ  O5  C5   single  1.416  0.020  1.416
 TWJ  O5  C1   single  1.401  0.020  1.401
 TWJ  S1  C1   single  1.812  0.020  1.812
 TWJ  O3  C3   single  1.410  0.020  1.410
 TWJ  C2  C1   single  1.522  0.020  1.522
 TWJ  C2  C3   single  1.534  0.020  1.534
 TWJ  C1  H1   single  0.970  0.020  1.090
 TWJ  C5  H5   single  0.970  0.020  1.090
 TWJ  C6  H61  single  0.970  0.020  1.090
 TWJ  C6  H62  single  0.970  0.020  1.090
 TWJ  O6  HO6  single  0.850  0.020  0.980
 TWJ  C4  H4   single  0.970  0.020  1.090
 TWJ  O4  HO4  single  0.850  0.020  0.980
 TWJ  C3  H3   single  0.970  0.020  1.090
 TWJ  O3  HO3  single  0.850  0.020  0.980
 TWJ  C2  H2   single  0.970  0.020  1.090
 TWJ  O2  HO2  single  0.850  0.020  0.980
 TWJ  S1  HS1  single  1.200  0.020  1.300

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
 TWJ  HS1  S1  C1    96.82  3.000
 TWJ  H1   C1  C2   108.46  3.000
 TWJ  H1   C1  O5   110.73  3.000
 TWJ  C2   C1  O5   111.87  3.000
 TWJ  H1   C1  S1   108.32  3.000
 TWJ  C2   C1  S1   108.69  3.000
 TWJ  O5   C1  S1   108.69  3.000
 TWJ  C5   O5  C1   112.26  3.000
 TWJ  H5   C5  C4   106.83  3.000
 TWJ  H5   C5  C6   108.05  3.000
 TWJ  C4   C5  C6   112.67  3.000
 TWJ  H5   C5  O5   109.80  3.000
 TWJ  C4   C5  O5   111.11  3.000
 TWJ  C6   C5  O5   108.32  3.000
 TWJ  H62  C6  H61  107.15  3.000
 TWJ  H62  C6  O6   111.71  3.000
 TWJ  H61  C6  O6   111.73  3.000
 TWJ  H62  C6  C5   107.87  3.000
 TWJ  H61  C6  C5   109.84  3.000
 TWJ  O6   C6  C5   108.46  3.000
 TWJ  HO6  O6  C6   108.04  3.000
 TWJ  H4   C4  C3   107.56  3.000
 TWJ  H4   C4  O4   110.93  3.000
 TWJ  C3   C4  O4   113.20  3.000
 TWJ  H4   C4  C5   107.34  3.000
 TWJ  C3   C4  C5   108.53  3.000
 TWJ  O4   C4  C5   109.09  3.000
 TWJ  HO4  O4  C4   108.28  3.000
 TWJ  H3   C3  C2   107.08  3.000
 TWJ  H3   C3  O3   111.02  3.000
 TWJ  C2   C3  O3   110.90  3.000
 TWJ  H3   C3  C4   106.86  3.000
 TWJ  C2   C3  C4   113.11  3.000
 TWJ  O3   C3  C4   107.83  3.000
 TWJ  HO3  O3  C3   109.09  3.000
 TWJ  H2   C2  O2   111.07  3.000
 TWJ  H2   C2  C3   107.75  3.000
 TWJ  O2   C2  C3   113.10  3.000
 TWJ  H2   C2  C1   107.47  3.000
 TWJ  C3   C2  C1   109.00  3.000
 TWJ  O2   C2  C1   108.29  3.000
 TWJ  HO2  O2  C2   107.99  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
 TWJ  chir_01  C1  O5  S1  C2  negativ
 TWJ  chir_02  C5  O5  C6  C4  positiv
 TWJ  chir_03  C4  O4  C5  C3  negativ
 TWJ  chir_04  C3  O3  C4  C2  negativ
 TWJ  chir_05  C2  O2  C3  C1  negativ

