# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 10:54:14 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: (1R)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-D-glucitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2sc(nc2c1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
#
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
 TH1  TH1  (1R)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-D-glucitol  D-saccharide  38  21  .  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_TH1
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
 TH1  C1    C  CH1   0  -0.011   0.9778  -0.0141   0.7154
 TH1  C2    C  CH1   0   0.012   1.3950  -1.4294   0.2853
 TH1  O2    O  OH1   0  -0.679   0.7953  -2.4132   1.0831
 TH1  C3    C  CH1   0  -0.012   2.9053  -1.5460   0.4387
 TH1  O3    O  OH1   0  -0.671   3.3979  -2.7565  -0.0824
 TH1  C4    C  CH1   0   0.037   3.6128  -0.4127  -0.2981
 TH1  O4    O  OH1   0  -0.671   4.9948  -0.4253  -0.0437
 TH1  C5    C  CH1   0  -0.010   3.0608   0.9367   0.1655
 TH1  O5    O  O2    0  -0.497   1.6587   0.9591  -0.0246
 TH1  C6    C  CH2   0  -0.156   3.6501   2.0897  -0.6179
 TH1  O6    O  OH1   0  -0.667   3.1493   3.2964  -0.0967
 TH1  C7    C  CR5   0   0.038  -0.4809   0.2176   0.4869
 TH1  N1    N  N     0  -0.463  -1.3922  -0.6562   0.7331
 TH1  C8    C  CR56  0   0.414  -2.6436  -0.1697   0.4312
 TH1  C9    C  CR16  0  -0.369  -3.8422  -0.8682   0.5810
 TH1  C10   C  CR6   0   0.098  -5.0361  -0.2609   0.2337
 TH1  C11   C  CR16  0  -0.300  -5.0174   1.0550  -0.2632
 TH1  C12   C  CR16  0  -0.266  -3.8429   1.7638  -0.4203
 TH1  C13   C  CR56  0  -0.285  -2.6509   1.1394  -0.0673
 TH1  S1    S  S2    0   0.263  -1.0274   1.7379  -0.1517
 TH1  C14   C  CH3   0  -0.723  -6.3422  -0.9872   0.3713
 TH1  H1    H  HCH1  0   0.264   1.1796   0.0970   1.7944
 TH1  H2    H  HCH1  0   0.219   1.1322  -1.5504  -0.7772
 TH1  HO2   H  HOH1  0   0.458  -0.1641  -2.2880   1.0238
 TH1  H3    H  HCH1  0   0.217   3.1458  -1.4544   1.5102
 TH1  HO3   H  HOH1  0   0.459   3.1538  -3.4716   0.5133
 TH1  H4    H  HCH1  0   0.215   3.4082  -0.5157  -1.3759
 TH1  HO4   H  HOH1  0   0.455   5.3432  -1.2783  -0.3236
 TH1  H5    H  HCH1  0   0.228   3.2934   1.0683   1.2345
 TH1  H61   H  HCH2  0   0.216   4.7404   2.0344  -0.5391
 TH1  H62   H  HCH2  0   0.197   3.3975   1.9646  -1.6805
 TH1  HO6   H  HOH1  0   0.457   3.6235   4.0188  -0.5174
 TH1  H9    H  HCR6  0   0.259  -3.8250  -1.8799   0.9680
 TH1  H11   H  HCR6  0   0.257  -5.9542   1.5285  -0.5310
 TH1  H12   H  HCR6  0   0.273  -3.8554   2.7744  -0.8063
 TH1  H141  H  HCH3  0   0.248  -7.0443  -0.4281   0.9912
 TH1  H142  H  HCH3  0   0.249  -6.8162  -1.1286  -0.6015
 TH1  H143  H  HCH3  0   0.246  -6.2075  -1.9699   0.8210

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
 TH1  C1   C2    single    1.537  0.020  1.537
 TH1  C1   O5    single    1.399  0.020  1.399
 TH1  C1   C7    single    1.495  0.020  1.495
 TH1  C1   H1    single    0.970  0.020  1.090
 TH1  C2   O2    single    1.401  0.020  1.401
 TH1  C2   C3    single    1.523  0.020  1.523
 TH1  C2   H2    single    0.970  0.020  1.090
 TH1  O2   HO2   single    0.850  0.020  0.980
 TH1  C3   O3    single    1.407  0.020  1.407
 TH1  C3   C4    single    1.526  0.020  1.526
 TH1  C3   H3    single    0.970  0.020  1.090
 TH1  O3   HO3   single    0.850  0.020  0.980
 TH1  C4   O4    single    1.405  0.020  1.405
 TH1  C4   C5    single    1.530  0.020  1.530
 TH1  C4   H4    single    0.970  0.020  1.090
 TH1  O4   HO4   single    0.850  0.020  0.980
 TH1  C5   O5    single    1.415  0.020  1.415
 TH1  C5   C6    single    1.513  0.020  1.513
 TH1  C5   H5    single    0.970  0.020  1.090
 TH1  C6   O6    single    1.407  0.020  1.407
 TH1  C6   H61   single    0.970  0.020  1.090
 TH1  C6   H62   single    0.970  0.020  1.090
 TH1  O6   HO6   single    0.850  0.020  0.980
 TH1  C7   N1    aromatic  1.286  0.020  1.286
 TH1  C7   S1    aromatic  1.737  0.020  1.737
 TH1  N1   C8    aromatic  1.376  0.020  1.376
 TH1  C8   C9    aromatic  1.395  0.020  1.395
 TH1  C8   C13   aromatic  1.401  0.020  1.401
 TH1  C9   C10   aromatic  1.384  0.020  1.384
 TH1  C9   H9    single    0.930  0.020  1.080
 TH1  C10  C11   aromatic  1.407  0.020  1.407
 TH1  C10  C14   single    1.501  0.020  1.501
 TH1  C11  C12   aromatic  1.381  0.020  1.381
 TH1  C11  H11   single    0.930  0.020  1.080
 TH1  C12  C13   aromatic  1.391  0.020  1.391
 TH1  C12  H12   single    0.930  0.020  1.080
 TH1  C13  S1    aromatic  1.732  0.020  1.732
 TH1  C14  H141  single    0.970  0.020  1.090
 TH1  C14  H142  single    0.970  0.020  1.090
 TH1  C14  H143  single    0.970  0.020  1.090

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
 TH1  H1    C1   C7    108.21  3.000
 TH1  H1    C1   O5    110.99  3.000
 TH1  C7    C1   O5    106.64  3.000
 TH1  H1    C1   C2    108.46  3.000
 TH1  C7    C1   C2    111.40  3.000
 TH1  O5    C1   C2    111.12  3.000
 TH1  H2    C2   C3    109.00  3.000
 TH1  H2    C2   O2    111.72  3.000
 TH1  C3    C2   O2    108.27  3.000
 TH1  H2    C2   C1    107.84  3.000
 TH1  C3    C2   C1    108.15  3.000
 TH1  O2    C2   C1    111.78  3.000
 TH1  HO2   O2   C2    107.34  3.000
 TH1  H3    C3   C4    107.86  3.000
 TH1  H3    C3   O3    110.81  3.000
 TH1  C4    C3   O3    107.33  3.000
 TH1  H3    C3   C2    107.94  3.000
 TH1  C4    C3   C2    110.76  3.000
 TH1  O3    C3   C2    112.07  3.000
 TH1  HO3   O3   C3    108.74  3.000
 TH1  H4    C4   C5    108.17  3.000
 TH1  H4    C4   O4    111.03  3.000
 TH1  C5    C4   O4    107.93  3.000
 TH1  H4    C4   C3    108.48  3.000
 TH1  C5    C4   C3    109.97  3.000
 TH1  O4    C4   C3    111.22  3.000
 TH1  HO4   O4   C4    108.12  3.000
 TH1  H5    C5   C6    109.21  3.000
 TH1  H5    C5   O5    109.73  3.000
 TH1  C6    C5   O5    107.71  3.000
 TH1  H5    C5   C4    108.85  3.000
 TH1  C6    C5   C4    112.00  3.000
 TH1  O5    C5   C4    109.31  3.000
 TH1  C5    O5   C1    113.58  3.000
 TH1  H62   C6   H61   107.02  3.000
 TH1  H62   C6   O6    111.97  3.000
 TH1  H61   C6   O6    111.80  3.000
 TH1  H62   C6   C5    108.92  3.000
 TH1  H61   C6   C5    108.18  3.000
 TH1  O6    C6   C5    108.85  3.000
 TH1  HO6   O6   C6    107.87  3.000
 TH1  S1    C7   N1    116.23  3.000
 TH1  S1    C7   C1    119.92  3.000
 TH1  N1    C7   C1    123.85  3.000
 TH1  C8    N1   C7    111.23  3.000
 TH1  C13   C8   C9    120.10  3.000
 TH1  C13   C8   N1    114.40  3.000
 TH1  C9    C8   N1    125.50  3.000
 TH1  H9    C9   C10   120.88  3.000
 TH1  H9    C9   C8    119.49  3.000
 TH1  C10   C9   C8    119.64  3.000
 TH1  C14   C10  C11   119.78  3.000
 TH1  C14   C10  C9    121.03  3.000
 TH1  C11   C10  C9    119.19  3.000
 TH1  H11   C11  C12   118.89  3.000
 TH1  H11   C11  C10   118.99  3.000
 TH1  C12   C11  C10   122.12  3.000
 TH1  H12   C12  C13   121.31  3.000
 TH1  H12   C12  C11   120.68  3.000
 TH1  C13   C12  C11   118.00  3.000
 TH1  S1    C13  C12   129.46  3.000
 TH1  S1    C13  C8    109.59  3.000
 TH1  C12   C13  C8    120.94  3.000
 TH1  C13   S1   C7     88.54  3.000
 TH1  H143  C14  H142  107.75  3.000
 TH1  H143  C14  H141  107.91  3.000
 TH1  H142  C14  H141  107.06  3.000
 TH1  H143  C14  C10   111.53  3.000
 TH1  H142  C14  C10   111.04  3.000
 TH1  H141  C14  C10   111.36  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
 TH1  CONST_01  C9    C8   N1   C7   180.00   0.0  0
 TH1  CONST_02  C13   C8   N1   C7     0.00   0.0  0
 TH1  CONST_03  C8    C13  S1   C7     0.00   0.0  0
 TH1  CONST_04  C12   C13  S1   C7   180.00   0.0  0
 TH1  CONST_05  C13   S1   C7   N1     0.00   0.0  0
 TH1  CONST_06  C10   C9   C8   N1   180.00   0.0  0
 TH1  CONST_07  C12   C13  C8   N1   180.00   0.0  0
 TH1  CONST_08  S1    C13  C8   N1     0.00   0.0  0
 TH1  CONST_09  S1    C7   N1   C8     0.00   0.0  0
 TH1  CONST_10  C11   C10  C9   C8     0.00   0.0  0
 TH1  CONST_11  C11   C12  C13  C8     0.00   0.0  0
 TH1  CONST_12  C12   C13  C8   C9     0.00   0.0  0
 TH1  CONST_13  S1    C13  C8   C9   180.00   0.0  0
 TH1  CONST_14  C12   C11  C10  C9     0.00   0.0  0
 TH1  CONST_15  C13   C8   C9   C10    0.00   0.0  0
 TH1  CONST_16  C13   C12  C11  C10    0.00   0.0  0
 TH1  CONST_17  S1    C13  C12  C11  180.00   0.0  0
 TH1  CONST_18  C8    N1   C7   C1   180.00   0.0  0
 TH1  CONST_19  C13   S1   C7   C1   180.00   0.0  0
 TH1  CONST_20  C14   C10  C9   C8   180.00   0.0  0
 TH1  CONST_21  C14   C10  C11  C12  180.00   0.0  0
 TH1  CONST_22  H9    C9   C8   N1     0.00   0.0  0
 TH1  CONST_23  H12   C12  C13  C8   180.00   0.0  0
 TH1  CONST_24  H11   C11  C10  C9   180.00   0.0  0
 TH1  Var_01    H141  C14  C10  C9   124.32  30.0  2

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
 TH1  chir_01  C1  C2  O5  C7  negativ
 TH1  chir_02  C2  O2  C1  C3  negativ
 TH1  chir_03  C3  O3  C2  C4  positiv
 TH1  chir_04  C4  O4  C5  C3  positiv
 TH1  chir_05  C5  O5  C4  C6  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 TH1  plan-1  C1   0.020
 TH1  plan-1  C7   0.020
 TH1  plan-1  N1   0.020
 TH1  plan-1  C8   0.020
 TH1  plan-1  C9   0.020
 TH1  plan-1  C10  0.020
 TH1  plan-1  C11  0.020
 TH1  plan-1  C12  0.020
 TH1  plan-1  C13  0.020
 TH1  plan-1  S1   0.020
 TH1  plan-1  C14  0.020
 TH1  plan-1  H9   0.020
 TH1  plan-1  H11  0.020
 TH1  plan-1  H12  0.020

