# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  1 12:19:33 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (4S)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1CSC(=N1)c2ccc3cccc(O)c3n2
#
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
 WG8  WG8  '(4S)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid'  ligand  29  19  .  2021-08-24  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WG8
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
 WG8  CAF   C  CR16  0  -0.299  -0.5682  -1.8400   0.3972
 WG8  CAH   C  CR16  0  -0.186  -1.8724  -2.2350   0.3213
 WG8  CAQ   C  CR66  0   0.115  -2.8918  -1.2738   0.1356
 WG8  CAG   C  CR16  0  -0.350  -4.2635  -1.5845   0.0468
 WG8  CAD   C  CR16  0  -0.240  -5.1695  -0.5715  -0.1348
 WG8  CAE   C  CR16  0  -0.366  -4.7700   0.7749  -0.2355
 WG8  CAO   C  CR6   0   0.323  -3.4401   1.1051  -0.1512
 WG8  OAC   O  OH1   0  -0.615  -3.0309   2.3741  -0.2407
 WG8  CAR   C  CR66  0   0.130  -2.4770   0.0742   0.0365
 WG8  NAK   N  N     0  -0.498  -1.1885   0.4507   0.1125
 WG8  CAP   C  CR6   0   0.257  -0.2705  -0.4636   0.2859
 WG8  CAN   C  CR5   0   0.026   1.1164   0.0182   0.3643
 WG8  N     N  N     0  -0.350   2.1062  -0.7421   0.5461
 WG8  SAL   S  S2    0   0.089   1.3867   1.7523   0.2090
 WG8  CB    C  CH2   0  -0.602   3.1790   1.4834   0.3551
 WG8  CA    C  CR15  0  -0.206   3.3603  -0.0433   0.6185
 WG8  C     C  C     0   0.536   4.3402  -0.6415  -0.3720
 WG8  O     O  O     0  -0.421   4.0524  -1.4262  -1.2346
 WG8  OXT   O  OH1   0  -0.588   5.5580  -0.1575  -0.1732
 WG8  HAF   H  HCR6  0   0.280   0.2297  -2.5546   0.5383
 WG8  HAH   H  HCR6  0   0.279  -2.1338  -3.2825   0.4032
 WG8  HAG   H  HCR6  0   0.262  -4.5871  -2.6145   0.1235
 WG8  HAD   H  HCR6  0   0.268  -6.2247  -0.8013  -0.2033
 WG8  HAE   H  HCR6  0   0.273  -5.5116   1.5504  -0.3778
 WG8  HAC   H  HOH1  0   0.472  -2.0636   2.3853  -0.1604
 WG8  HA    H  HCR5  0   0.317   3.7744  -0.1866   1.6220
 WG8  HB1C  H  HCH2  0   0.301   3.6612   1.8191  -0.5614
 WG8  HB2C  H  HCH2  0   0.305   3.5699   2.0722   1.1807
 WG8  H     H  HOH1  0   0.488   6.1711  -0.5009  -0.8407

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
 WG8  CAF  CAH   aromatic  1.365  0.020  1.365
 WG8  CAF  CAP   aromatic  1.413  0.020  1.413
 WG8  CAH  CAQ   aromatic  1.413  0.020  1.413
 WG8  CAQ  CAG   aromatic  1.409  0.020  1.409
 WG8  CAQ  CAR   aromatic  1.414  0.020  1.414
 WG8  CAG  CAD   aromatic  1.371  0.020  1.371
 WG8  CAD  CAE   aromatic  1.408  0.020  1.408
 WG8  CAE  CAO   aromatic  1.373  0.020  1.373
 WG8  CAO  OAC   single    1.336  0.020  1.336
 WG8  CAO  CAR   aromatic  1.423  0.020  1.423
 WG8  CAR  NAK   aromatic  1.345  0.020  1.345
 WG8  NAK  CAP   aromatic  1.307  0.020  1.307
 WG8  CAP  CAN   single    1.470  0.020  1.470
 WG8  CAN  N     double    1.261  0.020  1.261
 WG8  CAN  SAL   single    1.762  0.020  1.762
 WG8  N    CA    single    1.437  0.020  1.437
 WG8  SAL  CB    single    1.818  0.020  1.818
 WG8  CB   CA    single    1.560  0.020  1.560
 WG8  CA   C     single    1.516  0.020  1.516
 WG8  C    O     double    1.201  0.020  1.201
 WG8  C    OXT   single    1.325  0.020  1.325
 WG8  CAF  HAF   single    0.930  0.020  1.080
 WG8  CAH  HAH   single    0.930  0.020  1.080
 WG8  CAG  HAG   single    0.930  0.020  1.080
 WG8  CAD  HAD   single    0.930  0.020  1.080
 WG8  CAE  HAE   single    0.930  0.020  1.080
 WG8  OAC  HAC   single    0.850  0.020  0.980
 WG8  CA   HA    single    0.970  0.020  1.090
 WG8  CB   HB1C  single    0.970  0.020  1.090
 WG8  CB   HB2C  single    0.970  0.020  1.090
 WG8  OXT  H     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
 WG8  HAF   CAF  CAP   119.95  3.000
 WG8  HAF   CAF  CAH   121.44  3.000
 WG8  CAP   CAF  CAH   118.62  3.000
 WG8  HAH   CAH  CAQ   119.59  3.000
 WG8  HAH   CAH  CAF   120.43  3.000
 WG8  CAQ   CAH  CAF   119.98  3.000
 WG8  CAR   CAQ  CAG   119.43  3.000
 WG8  CAR   CAQ  CAH   116.49  3.000
 WG8  CAG   CAQ  CAH   124.08  3.000
 WG8  HAG   CAG  CAD   120.99  3.000
 WG8  HAG   CAG  CAQ   119.76  3.000
 WG8  CAD   CAG  CAQ   119.25  3.000
 WG8  HAD   CAD  CAE   118.38  3.000
 WG8  HAD   CAD  CAG   119.72  3.000
 WG8  CAE   CAD  CAG   121.90  3.000
 WG8  HAE   CAE  CAO   119.97  3.000
 WG8  HAE   CAE  CAD   120.00  3.000
 WG8  CAO   CAE  CAD   120.03  3.000
 WG8  CAR   CAO  OAC   119.30  3.000
 WG8  CAR   CAO  CAE   119.31  3.000
 WG8  OAC   CAO  CAE   121.39  3.000
 WG8  HAC   OAC  CAO   108.09  3.000
 WG8  NAK   CAR  CAO   116.95  3.000
 WG8  NAK   CAR  CAQ   122.96  3.000
 WG8  CAO   CAR  CAQ   120.09  3.000
 WG8  CAP   NAK  CAR   118.99  3.000
 WG8  CAN   CAP  NAK   116.12  3.000
 WG8  CAN   CAP  CAF   120.92  3.000
 WG8  NAK   CAP  CAF   122.95  3.000
 WG8  SAL   CAN  N     119.05  3.000
 WG8  SAL   CAN  CAP   117.55  3.000
 WG8  N     CAN  CAP   123.39  3.000
 WG8  CA    N    CAN   113.51  3.000
 WG8  CB    SAL  CAN    89.92  3.000
 WG8  HB2C  CB   HB1C  108.25  3.000
 WG8  HB2C  CB   CA    111.11  3.000
 WG8  HB1C  CB   CA    113.11  3.000
 WG8  HB2C  CB   SAL   109.60  3.000
 WG8  HB1C  CB   SAL   108.87  3.000
 WG8  CA    CB   SAL   105.84  3.000
 WG8  HA    CA   C     107.62  3.000
 WG8  HA    CA   CB    109.07  3.000
 WG8  C     CA   CB    110.54  3.000
 WG8  HA    CA   N     108.21  3.000
 WG8  C     CA   N     109.82  3.000
 WG8  CB    CA   N     111.46  3.000
 WG8  OXT   C    O     124.50  3.000
 WG8  OXT   C    CA    110.59  3.000
 WG8  O     C    CA    124.89  3.000
 WG8  H     OXT  C     110.40  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
 WG8  CONST_01  CAG  CAQ  CAH  CAF  180.00   0.0  0
 WG8  CONST_02  CAR  CAQ  CAH  CAF    0.00   0.0  0
 WG8  CONST_03  CAR  NAK  CAP  CAF    0.00   0.0  0
 WG8  CONST_04  NAK  CAP  CAF  CAH    0.00   0.0  0
 WG8  CONST_05  CAD  CAG  CAQ  CAH  180.00   0.0  0
 WG8  CONST_06  CAO  CAR  CAQ  CAH  180.00   0.0  0
 WG8  CONST_07  NAK  CAR  CAQ  CAH    0.00   0.0  0
 WG8  CONST_08  CAP  CAF  CAH  CAQ    0.00   0.0  0
 WG8  CONST_09  CAE  CAD  CAG  CAQ    0.00   0.0  0
 WG8  CONST_10  CAE  CAO  CAR  CAQ    0.00   0.0  0
 WG8  CONST_11  CAP  NAK  CAR  CAQ    0.00   0.0  0
 WG8  CONST_12  CAO  CAR  CAQ  CAG    0.00   0.0  0
 WG8  CONST_13  NAK  CAR  CAQ  CAG  180.00   0.0  0
 WG8  CONST_14  CAO  CAE  CAD  CAG    0.00   0.0  0
 WG8  CONST_15  CAR  CAQ  CAG  CAD    0.00   0.0  0
 WG8  CONST_16  CAR  CAO  CAE  CAD    0.00   0.0  0
 WG8  CONST_17  NAK  CAR  CAO  CAE  180.00   0.0  0
 WG8  CONST_18  CAP  NAK  CAR  CAO  180.00   0.0  0
 WG8  CONST_19  CAN  CAP  CAF  CAH  180.00   0.0  0
 WG8  CONST_20  CAN  CAP  NAK  CAR  180.00   0.0  0
 WG8  CONST_21  OAC  CAO  CAR  CAQ  180.00   0.0  0
 WG8  CONST_22  OAC  CAO  CAE  CAD  180.00   0.0  0
 WG8  CONST_23  NAK  CAR  CAO  OAC    0.00   0.0  0
 WG8  CONST_24  HAG  CAG  CAQ  CAH    0.00   0.0  0
 WG8  CONST_25  HAF  CAF  CAH  CAQ  180.00   0.0  0
 WG8  CONST_26  HAD  CAD  CAG  CAQ  180.00   0.0  0
 WG8  CONST_27  HAH  CAH  CAQ  CAG    0.00   0.0  0
 WG8  CONST_28  HAE  CAE  CAD  CAG  180.00   0.0  0
 WG8  CONST_29  H    OXT  C    CA   180.00   0.0  0
 WG8  Var_01    N    CAN  CAP  CAF   -0.80  30.0  2
 WG8  Var_02    CA   CB   SAL  CAN   -3.75  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
 WG8  chir_01  CA  N  CB  C  positiv

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
 WG8  plan-1  CAF  0.020
 WG8  plan-1  CAH  0.020
 WG8  plan-1  CAQ  0.020
 WG8  plan-1  CAG  0.020
 WG8  plan-1  CAD  0.020
 WG8  plan-1  CAE  0.020
 WG8  plan-1  CAO  0.020
 WG8  plan-1  OAC  0.020
 WG8  plan-1  CAR  0.020
 WG8  plan-1  NAK  0.020
 WG8  plan-1  CAP  0.020
 WG8  plan-1  CAN  0.020
 WG8  plan-1  HAF  0.020
 WG8  plan-1  HAH  0.020
 WG8  plan-1  HAG  0.020
 WG8  plan-1  HAD  0.020
 WG8  plan-1  HAE  0.020
 WG8  plan-2  CA   0.020
 WG8  plan-2  C    0.020
 WG8  plan-2  O    0.020
 WG8  plan-2  OXT  0.020
 WG8  plan-2  H    0.020

