# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:22:16 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2nc(sc2c1)C3=NC(=O)CS3
#
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
 OLU  OLU  2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one  ligand  22  16  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OLU
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
 OLU  O6'   O  O     0  -0.392  -4.7936  -1.5873  -0.0221
 OLU  C4'   C  CR5   0   0.482  -3.9366  -0.7417  -0.0141
 OLU  N3'   N  N     0  -0.429  -2.5780  -1.0273   0.0093
 OLU  C2'   C  CR5   0   0.064  -1.8678   0.0429   0.0171
 OLU  S1'   S  S2    0   0.181  -2.6452   1.5975  -0.0010
 OLU  C5'   C  CH2   0  -0.711  -4.2374   0.7539  -0.0268
 OLU  C2    C  CR5   0   0.021  -0.4233   0.0019   0.0385
 OLU  S1    S  S2    0   0.300   0.4178  -1.5204   0.0629
 OLU  C5    C  CR56  0  -0.225   1.9034  -0.6417   0.0733
 OLU  C6    C  CR16  0  -0.368   3.1981  -1.1386   0.0922
 OLU  C4    C  CR56  0   0.340   1.6296   0.7414   0.0577
 OLU  N3    N  N     0  -0.381   0.3071   1.0641   0.0388
 OLU  C9    C  CR16  0  -0.285   2.6944   1.6480   0.0611
 OLU  C8    C  CR16  0  -0.380   3.9804   1.1676   0.0792
 OLU  C7    C  CR6   0   0.378   4.2381  -0.2192   0.0947
 OLU  O7    O  OH1   0  -0.618   5.4887  -0.6988   0.1112
 OLU  H5'1  H  HCH2  0   0.340  -4.7957   1.0227  -0.9239
 OLU  H5'2  H  HCH2  0   0.340  -4.8307   1.0310   0.8450
 OLU  H6    H  HCR6  0   0.289   3.4007  -2.2015   0.1034
 OLU  H9    H  HCR6  0   0.282   2.5015   2.7123   0.0495
 OLU  H8    H  HCR6  0   0.288   4.8110   1.8631   0.0815
 OLU  HO7   H  HOH1  0   0.483   6.1329   0.0188   0.1064

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
 OLU  O6'  C4'   double    1.204  0.020  1.204
 OLU  C4'  N3'   single    1.389  0.020  1.389
 OLU  C4'  C5'   single    1.526  0.020  1.526
 OLU  N3'  C2'   double    1.284  0.020  1.284
 OLU  C2'  S1'   single    1.738  0.020  1.738
 OLU  C2'  C2    single    1.445  0.020  1.445
 OLU  S1'  C5'   single    1.802  0.020  1.802
 OLU  C5'  H5'1  single    0.970  0.020  1.090
 OLU  C5'  H5'2  single    0.970  0.020  1.090
 OLU  C2   S1    aromatic  1.739  0.020  1.739
 OLU  C2   N3    aromatic  1.289  0.020  1.289
 OLU  S1   C5    aromatic  1.726  0.020  1.726
 OLU  C5   C6    aromatic  1.387  0.020  1.387
 OLU  C5   C4    aromatic  1.410  0.020  1.410
 OLU  C6   C7    aromatic  1.388  0.020  1.388
 OLU  C6   H6    single    0.930  0.020  1.080
 OLU  C4   N3    aromatic  1.361  0.020  1.361
 OLU  C4   C9    aromatic  1.398  0.020  1.398
 OLU  C9   C8    aromatic  1.373  0.020  1.373
 OLU  C9   H9    single    0.930  0.020  1.080
 OLU  C8   C7    aromatic  1.411  0.020  1.411
 OLU  C8   H8    single    0.930  0.020  1.080
 OLU  C7   O7    single    1.339  0.020  1.339
 OLU  O7   HO7   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
 OLU  C5'   C4'  N3'   113.25  3.000
 OLU  C5'   C4'  O6'   123.24  3.000
 OLU  N3'   C4'  O6'   123.51  3.000
 OLU  C2'   N3'  C4'   111.70  3.000
 OLU  C2    C2'  S1'   118.19  3.000
 OLU  C2    C2'  N3'   121.95  3.000
 OLU  S1'   C2'  N3'   119.86  3.000
 OLU  C5'   S1'  C2'    88.66  3.000
 OLU  H5'2  C5'  H5'1  108.46  3.000
 OLU  H5'2  C5'  S1'   110.52  3.000
 OLU  H5'1  C5'  S1'   110.42  3.000
 OLU  H5'2  C5'  C4'   110.47  3.000
 OLU  H5'1  C5'  C4'   110.45  3.000
 OLU  S1'   C5'  C4'   106.54  3.000
 OLU  N3    C2   S1    116.56  3.000
 OLU  N3    C2   C2'   122.89  3.000
 OLU  S1    C2   C2'   120.55  3.000
 OLU  C5    S1   C2     88.32  3.000
 OLU  C4    C5   C6    122.20  3.000
 OLU  C4    C5   S1    109.40  3.000
 OLU  C6    C5   S1    128.40  3.000
 OLU  H6    C6   C7    120.68  3.000
 OLU  H6    C6   C5    121.79  3.000
 OLU  C7    C6   C5    117.53  3.000
 OLU  C9    C4   N3    125.88  3.000
 OLU  C9    C4   C5    119.21  3.000
 OLU  N3    C4   C5    114.92  3.000
 OLU  C4    N3   C2    110.80  3.000
 OLU  H9    C9   C8    120.77  3.000
 OLU  H9    C9   C4    120.13  3.000
 OLU  C8    C9   C4    119.11  3.000
 OLU  H8    C8   C7    119.41  3.000
 OLU  H8    C8   C9    119.57  3.000
 OLU  C7    C8   C9    121.02  3.000
 OLU  O7    C7   C8    121.52  3.000
 OLU  O7    C7   C6    117.54  3.000
 OLU  C8    C7   C6    120.94  3.000
 OLU  HO7   O7   C7    110.93  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
 OLU  CONST_01  C6   C5   S1   C2   180.00   0.0  0
 OLU  CONST_02  C4   C5   S1   C2     0.00   0.0  0
 OLU  CONST_03  C5   C4   N3   C2     0.00   0.0  0
 OLU  CONST_04  C9   C4   N3   C2   180.00   0.0  0
 OLU  CONST_05  C4   N3   C2   S1     0.00   0.0  0
 OLU  CONST_06  C7   C6   C5   S1   180.00   0.0  0
 OLU  CONST_07  N3   C4   C5   S1     0.00   0.0  0
 OLU  CONST_08  C9   C4   C5   S1   180.00   0.0  0
 OLU  CONST_09  N3   C2   S1   C5     0.00   0.0  0
 OLU  CONST_10  C8   C7   C6   C5     0.00   0.0  0
 OLU  CONST_11  C8   C9   C4   C5     0.00   0.0  0
 OLU  CONST_12  N3   C4   C5   C6   180.00   0.0  0
 OLU  CONST_13  C9   C4   C5   C6     0.00   0.0  0
 OLU  CONST_14  C9   C8   C7   C6     0.00   0.0  0
 OLU  CONST_15  C7   C6   C5   C4     0.00   0.0  0
 OLU  CONST_16  C7   C8   C9   C4     0.00   0.0  0
 OLU  CONST_17  C8   C9   C4   N3   180.00   0.0  0
 OLU  CONST_18  C5   S1   C2   C2'  180.00   0.0  0
 OLU  CONST_19  C4   N3   C2   C2'  180.00   0.0  0
 OLU  CONST_20  O7   C7   C6   C5   180.00   0.0  0
 OLU  CONST_21  O7   C7   C8   C9   180.00   0.0  0
 OLU  CONST_22  H6   C6   C5   S1     0.00   0.0  0
 OLU  CONST_23  H9   C9   C4   C5   180.00   0.0  0
 OLU  CONST_24  H8   C8   C7   C6   180.00   0.0  0
 OLU  Var_01    S1'  C2'  N3'  C4'    0.02  30.0  1
 OLU  Var_02    S1'  C5'  C4'  N3'   -0.15  30.0  1
 OLU  Var_03    S1   C2   C2'  N3'   -0.31  30.0  2
 OLU  Var_04    C5'  C4'  N3'  C2'    0.09  30.0  1

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
 OLU  plan-1  C2'  0.020
 OLU  plan-1  C2   0.020
 OLU  plan-1  S1   0.020
 OLU  plan-1  C5   0.020
 OLU  plan-1  C6   0.020
 OLU  plan-1  C4   0.020
 OLU  plan-1  N3   0.020
 OLU  plan-1  C9   0.020
 OLU  plan-1  C8   0.020
 OLU  plan-1  C7   0.020
 OLU  plan-1  O7   0.020
 OLU  plan-1  H6   0.020
 OLU  plan-1  H9   0.020
 OLU  plan-1  H8   0.020
 OLU  plan-2  O6'  0.020
 OLU  plan-2  C4'  0.020
 OLU  plan-2  N3'  0.020
 OLU  plan-2  C5'  0.020

