# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 11:21:41 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: (9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N2CCS[C@@]2(c3ccccc3)c4ccccc14
#
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
 THI  THI  (9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one  ligand  32  19  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_THI
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
 THI  S1   S  S2    0   0.048  -1.5295  -1.7398   0.4049
 THI  C2   C  CH2   0  -0.553  -3.0308  -0.6969   0.4441
 THI  C3   C  CH2   0  -0.318  -2.5376   0.7498   0.5305
 THI  N4   N  N     0  -0.467  -1.2767   0.7909  -0.1678
 THI  C5   C  CR5   0   0.528  -1.1360   1.1755  -1.4785
 THI  O5   O  O     0  -0.440  -1.8631   1.9416  -2.0737
 THI  C6   C  CR56  0  -0.070   0.0517   0.4610  -1.9852
 THI  C7   C  CR16  0  -0.289   0.6710   0.5498  -3.2204
 THI  C8   C  CR16  0  -0.259   1.7606  -0.2767  -3.4557
 THI  C9   C  CR16  0  -0.235   2.2076  -1.1577  -2.4712
 THI  C10  C  CR16  0  -0.321   1.5790  -1.2389  -1.2333
 THI  C11  C  CR56  0   0.219   0.4853  -0.4236  -1.0126
 THI  C12  C  C     0  -0.226  -0.3909  -0.2822   0.2027
 THI  C1'  C  CR6   0   0.211   0.4096   0.0046   1.4556
 THI  C2'  C  CR16  0  -0.298   0.9297  -1.0298   2.2271
 THI  C3'  C  CR16  0  -0.243   1.7296  -0.7549   3.3270
 THI  C4'  C  CR16  0  -0.262   2.0123   0.5594   3.6744
 THI  C5'  C  CR16  0  -0.239   1.4965   1.5951   2.9082
 THI  C6'  C  CR16  0  -0.290   0.7067   1.3198   1.8000
 THI  H21  H  HCH2  0   0.291  -3.6452  -0.9665   1.3011
 THI  H22  H  HCH2  0   0.283  -3.6059  -0.8654  -0.4650
 THI  H31  H  HCH2  0   0.274  -2.3923   1.0455   1.5699
 THI  H32  H  HCH2  0   0.291  -3.2407   1.4434   0.0734
 THI  H7   H  HCR6  0   0.267   0.3200   1.2415  -3.9752
 THI  H8   H  HCR6  0   0.270   2.2713  -0.2383  -4.4085
 THI  H9   H  HCR6  0   0.272   3.0623  -1.7897  -2.6736
 THI  H10  H  HCR6  0   0.263   1.9433  -1.9223  -0.4776
 THI  H2'  H  HCR6  0   0.254   0.7036  -2.0603   1.9825
 THI  H3'  H  HCR6  0   0.260   2.1230  -1.5708   3.9192
 THI  H4'  H  HCR6  0   0.260   2.6260   0.7742   4.5395
 THI  H5'  H  HCR6  0   0.260   1.7065   2.6234   3.1721
 THI  H6'  H  HCR6  0   0.260   0.3135   2.1373   1.2093

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
 THI  S1   C2   single    1.828  0.020  1.828
 THI  S1   C12  single    1.861  0.020  1.861
 THI  C2   C3   single    1.531  0.020  1.531
 THI  C2   H21  single    0.970  0.020  1.090
 THI  C2   H22  single    0.970  0.020  1.090
 THI  C3   N4   single    1.442  0.020  1.442
 THI  C3   H31  single    0.970  0.020  1.090
 THI  C3   H32  single    0.970  0.020  1.090
 THI  N4   C5   single    1.373  0.020  1.373
 THI  N4   C12  single    1.440  0.020  1.440
 THI  C5   O5   double    1.212  0.020  1.212
 THI  C5   C6   single    1.476  0.020  1.476
 THI  C6   C7   aromatic  1.385  0.020  1.385
 THI  C6   C11  aromatic  1.384  0.020  1.384
 THI  C7   C8   aromatic  1.388  0.020  1.388
 THI  C7   H7   single    0.930  0.020  1.080
 THI  C8   C9   aromatic  1.395  0.020  1.395
 THI  C8   H8   single    0.930  0.020  1.080
 THI  C9   C10  aromatic  1.391  0.020  1.391
 THI  C9   H9   single    0.930  0.020  1.080
 THI  C10  C11  aromatic  1.382  0.020  1.382
 THI  C10  H10  single    0.930  0.020  1.080
 THI  C11  C12  single    1.505  0.020  1.505
 THI  C12  C1'  single    1.514  0.020  1.514
 THI  C1'  C2'  aromatic  1.391  0.020  1.391
 THI  C1'  C6'  aromatic  1.392  0.020  1.392
 THI  C2'  C3'  aromatic  1.388  0.020  1.388
 THI  C2'  H2'  single    0.930  0.020  1.080
 THI  C3'  C4'  aromatic  1.389  0.020  1.389
 THI  C3'  H3'  single    0.930  0.020  1.080
 THI  C4'  C5'  aromatic  1.388  0.020  1.388
 THI  C4'  H4'  single    0.930  0.020  1.080
 THI  C5'  C6'  aromatic  1.388  0.020  1.388
 THI  C5'  H5'  single    0.930  0.020  1.080
 THI  C6'  H6'  single    0.930  0.020  1.080

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
 THI  C12  S1   C2    93.32  3.000
 THI  H22  C2   H21  108.72  3.000
 THI  H22  C2   C3   111.31  3.000
 THI  H21  C2   C3   111.81  3.000
 THI  H22  C2   S1   109.12  3.000
 THI  H21  C2   S1   109.83  3.000
 THI  C3   C2   S1   106.00  3.000
 THI  H32  C3   H31  108.28  3.000
 THI  H32  C3   N4   110.08  3.000
 THI  H31  C3   N4   109.72  3.000
 THI  H32  C3   C2   111.74  3.000
 THI  H31  C3   C2   110.67  3.000
 THI  N4   C3   C2   106.34  3.000
 THI  C12  N4   C5   113.03  3.000
 THI  C12  N4   C3   113.08  3.000
 THI  C5   N4   C3   124.05  3.000
 THI  C6   C5   O5   128.32  3.000
 THI  C6   C5   N4   105.94  3.000
 THI  O5   C5   N4   125.74  3.000
 THI  C11  C6   C7   121.84  3.000
 THI  C11  C6   C5   108.68  3.000
 THI  C7   C6   C5   129.44  3.000
 THI  H7   C7   C8   121.14  3.000
 THI  H7   C7   C6   121.20  3.000
 THI  C8   C7   C6   117.66  3.000
 THI  H8   C8   C9   119.53  3.000
 THI  H8   C8   C7   119.93  3.000
 THI  C9   C8   C7   120.55  3.000
 THI  H9   C9   C10  119.30  3.000
 THI  H9   C9   C8   119.35  3.000
 THI  C10  C9   C8   121.35  3.000
 THI  H10  C10  C11  121.84  3.000
 THI  H10  C10  C9   120.42  3.000
 THI  C11  C10  C9   117.74  3.000
 THI  C12  C11  C10  130.19  3.000
 THI  C12  C11  C6   108.96  3.000
 THI  C10  C11  C6   120.84  3.000
 THI  C1'  C12  C11  112.22  3.000
 THI  C1'  C12  N4   113.39  3.000
 THI  C11  C12  N4   102.74  3.000
 THI  C1'  C12  S1   112.46  3.000
 THI  C11  C12  S1   111.74  3.000
 THI  N4   C12  S1   103.61  3.000
 THI  C6'  C1'  C2'  119.06  3.000
 THI  C6'  C1'  C12  119.77  3.000
 THI  C2'  C1'  C12  121.04  3.000
 THI  H2'  C2'  C3'  119.20  3.000
 THI  H2'  C2'  C1'  120.28  3.000
 THI  C3'  C2'  C1'  120.51  3.000
 THI  H3'  C3'  C4'  120.18  3.000
 THI  H3'  C3'  C2'  119.60  3.000
 THI  C4'  C3'  C2'  120.22  3.000
 THI  H4'  C4'  C5'  120.27  3.000
 THI  H4'  C4'  C3'  120.22  3.000
 THI  C5'  C4'  C3'  119.51  3.000
 THI  H5'  C5'  C6'  119.56  3.000
 THI  H5'  C5'  C4'  120.16  3.000
 THI  C6'  C5'  C4'  120.28  3.000
 THI  H6'  C6'  C5'  119.50  3.000
 THI  H6'  C6'  C1'  120.08  3.000
 THI  C5'  C6'  C1'  120.42  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
 THI  CONST_01  C9   C8   C7   C6     0.00   0.0  0
 THI  CONST_02  C9   C10  C11  C6     0.00   0.0  0
 THI  CONST_03  C10  C11  C6   C7     0.00   0.0  0
 THI  CONST_04  C10  C9   C8   C7     0.00   0.0  0
 THI  CONST_05  C11  C6   C7   C8     0.00   0.0  0
 THI  CONST_06  C11  C10  C9   C8     0.00   0.0  0
 THI  CONST_07  C4'  C3'  C2'  C1'    0.00   0.0  0
 THI  CONST_08  C4'  C5'  C6'  C1'    0.00   0.0  0
 THI  CONST_09  C5'  C6'  C1'  C2'    0.00   0.0  0
 THI  CONST_10  C5'  C4'  C3'  C2'    0.00   0.0  0
 THI  CONST_11  C6'  C1'  C2'  C3'    0.00   0.0  0
 THI  CONST_12  C6'  C5'  C4'  C3'    0.00   0.0  0
 THI  CONST_13  C3'  C2'  C1'  C12  180.00   0.0  0
 THI  CONST_14  C5'  C6'  C1'  C12  180.00   0.0  0
 THI  CONST_16  C12  N4   C5   C6     0.00   0.0  0
 THI  CONST_18  C12  N4   C5   O5   180.00   0.0  0
 THI  CONST_19  H7   C7   C6   C5     0.00   0.0  0
 THI  CONST_20  H8   C8   C7   C6   180.00   0.0  0
 THI  CONST_21  H10  C10  C11  C6   180.00   0.0  0
 THI  CONST_22  H9   C9   C8   C7   180.00   0.0  0
 THI  CONST_23  H2'  C2'  C1'  C12    0.00   0.0  0
 THI  CONST_24  H6'  C6'  C1'  C12    0.00   0.0  0
 THI  CONST_25  H3'  C3'  C2'  C1'  180.00   0.0  0
 THI  CONST_26  H5'  C5'  C6'  C1'  180.00   0.0  0
 THI  CONST_27  H4'  C4'  C3'  C2'  180.00   0.0  0
 THI  Var_01    N4   C3   C2   S1    31.12  30.0  1
 THI  Var_02    C5   N4   C3   C2    96.23  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
 THI  chir_01  C12  N4  C11  C1'  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
 THI  plan-1  C12  0.020
 THI  plan-1  C1'  0.020
 THI  plan-1  C2'  0.020
 THI  plan-1  C3'  0.020
 THI  plan-1  C4'  0.020
 THI  plan-1  C5'  0.020
 THI  plan-1  C6'  0.020
 THI  plan-1  H2'  0.020
 THI  plan-1  H3'  0.020
 THI  plan-1  H4'  0.020
 THI  plan-1  H5'  0.020
 THI  plan-1  H6'  0.020
 THI  plan-2  C3   0.020
 THI  plan-2  N4   0.020
 THI  plan-2  C5   0.020
 THI  plan-2  O5   0.020
 THI  plan-2  C6   0.020
 THI  plan-2  C7   0.020
 THI  plan-2  C8   0.020
 THI  plan-2  C9   0.020
 THI  plan-2  C10  0.020
 THI  plan-2  C11  0.020
 THI  plan-2  C12  0.020
 THI  plan-2  H7   0.020
 THI  plan-2  H8   0.020
 THI  plan-2  H9   0.020
 THI  plan-2  H10  0.020

