# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 05:33:25 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: (2S,3R,4R,5R)-5-sulfanyloxane-2,3,4-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1OC[C@@H](S)[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
 TXB  TXB  (2S,3R,4R,5R)-5-sulfanyloxane-2,3,4-triol  D-saccharide  20  10  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TXB
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
 TXB  S4    S  S2    0  -0.231   2.6874  -0.1997  -0.4000
 TXB  C4    C  CH1   0  -0.467   1.0421  -0.2721   0.3956
 TXB  C5    C  CH2   0  -0.154   0.4159  -1.6424   0.1895
 TXB  O5    O  O2    0  -0.493  -0.8892  -1.6822   0.7338
 TXB  C1    C  CH1   0   0.214  -1.7719  -0.7389   0.1825
 TXB  O1    O  OH1   0  -0.660  -1.9777  -0.9286  -1.1777
 TXB  C2    C  CH1   0   0.012  -1.2406   0.6840   0.4035
 TXB  O2    O  OH1   0  -0.663  -2.0732   1.6528  -0.1726
 TXB  C3    C  CH1   0   0.060   0.1564   0.8319  -0.1847
 TXB  O3    O  OH1   0  -0.663   0.6350   2.1094   0.1413
 TXB  HS4   H  HSH1  0   0.240   3.4256  -0.3824   0.6981
 TXB  H4    H  HCH1  0   0.299   1.1836  -0.0836   1.4626
 TXB  H51C  H  HCH2  0   0.218   0.4151  -1.9000  -0.8755
 TXB  H52C  H  HCH2  0   0.252   0.9968  -2.4027   0.7113
 TXB  H3    H  HCH1  0   0.218   0.0991   0.6997  -1.2766
 TXB  H1    H  HCH1  0   0.236  -2.7035  -0.8716   0.7473
 TXB  HA    H  HOH1  0   0.463  -2.4961  -1.7301  -1.3072
 TXB  H2    H  HCH1  0   0.222  -1.1606   0.8221   1.4921
 TXB  HB    H  HOH1  0   0.455  -2.9107   1.6597   0.3014
 TXB  HC    H  HOH1  0   0.445   1.5497   2.1628  -0.1620

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
 TXB  S4  C4    single  1.829  0.020  1.829
 TXB  C4  C5    single  1.521  0.020  1.521
 TXB  C4  C3    single  1.530  0.020  1.530
 TXB  C5  O5    single  1.415  0.020  1.415
 TXB  O5  C1    single  1.405  0.020  1.405
 TXB  C1  O1    single  1.389  0.020  1.389
 TXB  C1  C2    single  1.535  0.020  1.535
 TXB  C2  O2    single  1.401  0.020  1.401
 TXB  C2  C3    single  1.523  0.020  1.523
 TXB  C3  O3    single  1.403  0.020  1.403
 TXB  S4  HS4   single  1.200  0.020  1.300
 TXB  C4  H4    single  0.970  0.020  1.090
 TXB  C5  H51C  single  0.970  0.020  1.090
 TXB  C5  H52C  single  0.970  0.020  1.090
 TXB  C3  H3    single  0.970  0.020  1.090
 TXB  C1  H1    single  0.970  0.020  1.090
 TXB  O1  HA    single  0.850  0.020  0.980
 TXB  C2  H2    single  0.970  0.020  1.090
 TXB  O2  HB    single  0.850  0.020  0.980
 TXB  O3  HC    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
 TXB  HS4   S4  C4     97.71  3.000
 TXB  H4    C4  C3    108.72  3.000
 TXB  H4    C4  C5    109.94  3.000
 TXB  C3    C4  C5    111.13  3.000
 TXB  H4    C4  S4    107.54  3.000
 TXB  C3    C4  S4    109.11  3.000
 TXB  C5    C4  S4    110.31  3.000
 TXB  H52C  C5  H51C  107.56  3.000
 TXB  H52C  C5  O5    106.74  3.000
 TXB  H51C  C5  O5    111.52  3.000
 TXB  H52C  C5  C4    110.13  3.000
 TXB  H51C  C5  C4    110.11  3.000
 TXB  O5    C5  C4    110.68  3.000
 TXB  C1    O5  C5    114.20  3.000
 TXB  H1    C1  C2    109.38  3.000
 TXB  H1    C1  O1    111.21  3.000
 TXB  C2    C1  O1    108.60  3.000
 TXB  H1    C1  O5    104.49  3.000
 TXB  C2    C1  O5    110.39  3.000
 TXB  O1    C1  O5    112.69  3.000
 TXB  HA    O1  C1    108.97  3.000
 TXB  H2    C2  C3    107.66  3.000
 TXB  H2    C2  O2    111.29  3.000
 TXB  C3    C2  O2    108.61  3.000
 TXB  H2    C2  C1    106.50  3.000
 TXB  C3    C2  C1    110.61  3.000
 TXB  O2    C2  C1    112.09  3.000
 TXB  HB    O2  C2    108.64  3.000
 TXB  H3    C3  O3    110.95  3.000
 TXB  H3    C3  C2    108.88  3.000
 TXB  O3    C3  C2    108.16  3.000
 TXB  H3    C3  C4    108.64  3.000
 TXB  O3    C3  C4    111.81  3.000
 TXB  C2    C3  C4    108.33  3.000
 TXB  HC    O3  C3    107.50  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
 TXB  Var_01  H51C  C5  O5  C1  -63.82  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
 TXB  chir_01  C4  S4  C5  C3  positiv
 TXB  chir_02  C1  O5  O1  C2  positiv
 TXB  chir_03  C2  O2  C1  C3  negativ
 TXB  chir_04  C3  O3  C2  C4  positiv

