# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 19:59:52 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: (2S)-3-(3-chlorophenyl)-2-(pyridin-2-yl)-1,3-thiazolidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(c1)N2[C@@H](SCC2=O)c3ccccn3
#
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
 N8N  N8N  (2S)-3-(3-chlorophenyl)-2-(pyridin-2-yl)-1,3-thiazolidin-4-one  ligand  30  19  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N8N
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
 N8N  CAJ   C   CR16  0  -0.240  -1.4976  -0.4585   0.8221
 N8N  CAO   C   CR6   0  -0.038  -2.7701   0.0665   0.6652
 N8N  CL    CL  CL    0  -0.122  -3.7401   0.3512   2.0722
 N8N  CAG   C   CR16  0  -0.213  -3.2829   0.3578  -0.5884
 N8N  CAE   C   CR16  0  -0.267  -2.4903   0.1250  -1.7038
 N8N  CAH   C   CR16  0  -0.243  -1.2066  -0.3801  -1.5711
 N8N  CAP   C   CR6   0   0.328  -0.7172  -0.6765  -0.3060
 N8N  NAS   N   NT    0  -0.553   0.5963  -1.1805  -0.1494
 N8N  CAN   C   C     0   0.556   0.9643  -2.3805  -0.6627
 N8N  OAA   O   O     0  -0.456   0.2345  -3.1078  -1.3018
 N8N  CAK   C   CH2   0  -0.673   2.3889  -2.7343  -0.3039
 N8N  SAM   S   S2    0   0.047   3.1532  -1.2557   0.3931
 N8N  CAR   C   CH1   0  -0.301   1.5427  -0.4180   0.6348
 N8N  CAQ   C   CR6   0   0.284   1.6295   1.0111   0.1669
 N8N  CAI   C   CR16  0  -0.327   1.5722   2.0485   1.0836
 N8N  CAD   C   CR16  0  -0.148   1.6683   3.3527   0.6157
 N8N  CAC   C   CR16  0  -0.321   1.8046   3.5611  -0.7455
 N8N  CAF   C   CR16  0  -0.080   1.8413   2.4497  -1.5806
 N8N  NAL   N   N     0  -0.385   1.7628   1.2048  -1.1392
 N8N  HAJ   H   HCR6  0   0.292  -1.1212  -0.6974   1.8078
 N8N  HAG   H   HCR6  0   0.285  -4.2790   0.7644  -0.6958
 N8N  HAE   H   HCR6  0   0.275  -2.8777   0.3555  -2.6869
 N8N  HAH   H   HCR6  0   0.270  -0.5835  -0.5256  -2.4420
 N8N  HAR   H   HCH1  0   0.305   1.2787  -0.4461   1.6956
 N8N  HAK1  H   HCH2  0   0.313   2.3774  -3.5598   0.4098
 N8N  HAK2  H   HCH2  0   0.316   2.9267  -3.0589  -1.1935
 N8N  HAI   H   HCR6  0   0.277   1.4541   1.8445   2.1397
 N8N  HAD   H   HCR6  0   0.279   1.6305   4.1857   1.3046
 N8N  HAC   H   HCR6  0   0.274   1.8796   4.5569  -1.1599
 N8N  HAF   H   HCR6  0   0.267   1.9410   2.5778  -2.6526

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
 N8N  CAJ  CAO   aromatic  1.386  0.020  1.386
 N8N  CAJ  CAP   aromatic  1.389  0.020  1.389
 N8N  CAO  CL    single    1.732  0.020  1.732
 N8N  CAO  CAG   aromatic  1.385  0.020  1.385
 N8N  CAG  CAE   aromatic  1.388  0.020  1.388
 N8N  CAE  CAH   aromatic  1.386  0.020  1.386
 N8N  CAH  CAP   aromatic  1.388  0.020  1.388
 N8N  CAP  NAS   single    1.416  0.020  1.416
 N8N  NAS  CAN   single    1.356  0.020  1.356
 N8N  NAS  CAR   single    1.446  0.020  1.446
 N8N  CAN  OAA   double    1.212  0.020  1.212
 N8N  CAN  CAK   single    1.511  0.020  1.511
 N8N  CAK  SAM   single    1.805  0.020  1.805
 N8N  SAM  CAR   single    1.831  0.020  1.831
 N8N  CAR  CAQ   single    1.506  0.020  1.506
 N8N  CAQ  CAI   aromatic  1.386  0.020  1.386
 N8N  CAQ  NAL   aromatic  1.327  0.020  1.327
 N8N  CAI  CAD   aromatic  1.389  0.020  1.389
 N8N  CAD  CAC   aromatic  1.384  0.020  1.384
 N8N  CAC  CAF   aromatic  1.391  0.020  1.391
 N8N  CAF  NAL   aromatic  1.323  0.020  1.323
 N8N  CAJ  HAJ   single    0.930  0.020  1.080
 N8N  CAG  HAG   single    0.930  0.020  1.080
 N8N  CAE  HAE   single    0.930  0.020  1.080
 N8N  CAH  HAH   single    0.930  0.020  1.080
 N8N  CAR  HAR   single    0.970  0.020  1.090
 N8N  CAK  HAK1  single    0.970  0.020  1.090
 N8N  CAK  HAK2  single    0.970  0.020  1.090
 N8N  CAI  HAI   single    0.930  0.020  1.080
 N8N  CAD  HAD   single    0.930  0.020  1.080
 N8N  CAC  HAC   single    0.930  0.020  1.080
 N8N  CAF  HAF   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
 N8N  HAJ   CAJ  CAP   120.66  3.000
 N8N  HAJ   CAJ  CAO   120.42  3.000
 N8N  CAP   CAJ  CAO   118.92  3.000
 N8N  CAG   CAO  CL    119.54  3.000
 N8N  CAG   CAO  CAJ   121.47  3.000
 N8N  CL    CAO  CAJ   118.98  3.000
 N8N  HAG   CAG  CAE   120.62  3.000
 N8N  HAG   CAG  CAO   120.66  3.000
 N8N  CAE   CAG  CAO   118.72  3.000
 N8N  HAE   CAE  CAH   119.77  3.000
 N8N  HAE   CAE  CAG   119.35  3.000
 N8N  CAH   CAE  CAG   120.87  3.000
 N8N  HAH   CAH  CAP   120.15  3.000
 N8N  HAH   CAH  CAE   120.40  3.000
 N8N  CAP   CAH  CAE   119.44  3.000
 N8N  NAS   CAP  CAH   120.26  3.000
 N8N  NAS   CAP  CAJ   119.17  3.000
 N8N  CAH   CAP  CAJ   120.56  3.000
 N8N  CAR   NAS  CAN   119.61  3.000
 N8N  CAR   NAS  CAP   118.65  3.000
 N8N  CAN   NAS  CAP   121.67  3.000
 N8N  CAK   CAN  OAA   123.52  3.000
 N8N  CAK   CAN  NAS   111.91  3.000
 N8N  OAA   CAN  NAS   124.54  3.000
 N8N  HAK2  CAK  HAK1  108.30  3.000
 N8N  HAK2  CAK  SAM   110.52  3.000
 N8N  HAK1  CAK  SAM   111.82  3.000
 N8N  HAK2  CAK  CAN   109.96  3.000
 N8N  HAK1  CAK  CAN   108.81  3.000
 N8N  SAM   CAK  CAN   107.41  3.000
 N8N  CAR   SAM  CAK    93.06  3.000
 N8N  HAR   CAR  CAQ   109.85  3.000
 N8N  HAR   CAR  SAM   109.19  3.000
 N8N  CAQ   CAR  SAM   110.02  3.000
 N8N  HAR   CAR  NAS   110.76  3.000
 N8N  CAQ   CAR  NAS   111.68  3.000
 N8N  SAM   CAR  NAS   105.23  3.000
 N8N  NAL   CAQ  CAI   123.09  3.000
 N8N  NAL   CAQ  CAR   116.74  3.000
 N8N  CAI   CAQ  CAR   120.17  3.000
 N8N  HAI   CAI  CAD   120.89  3.000
 N8N  HAI   CAI  CAQ   120.60  3.000
 N8N  CAD   CAI  CAQ   118.51  3.000
 N8N  HAD   CAD  CAC   120.93  3.000
 N8N  HAD   CAD  CAI   120.41  3.000
 N8N  CAC   CAD  CAI   118.66  3.000
 N8N  HAC   CAC  CAF   120.27  3.000
 N8N  HAC   CAC  CAD   121.51  3.000
 N8N  CAF   CAC  CAD   118.22  3.000
 N8N  HAF   CAF  NAL   116.51  3.000
 N8N  HAF   CAF  CAC   120.12  3.000
 N8N  NAL   CAF  CAC   123.37  3.000
 N8N  CAF   NAL  CAQ   118.13  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
 N8N  CONST_01  CAE  CAG  CAO  CAJ    0.00   0.0  0
 N8N  CONST_02  CAE  CAH  CAP  CAJ    0.00   0.0  0
 N8N  CONST_03  CAH  CAP  CAJ  CAO    0.00   0.0  0
 N8N  CONST_04  CAH  CAE  CAG  CAO    0.00   0.0  0
 N8N  CONST_05  CAP  CAJ  CAO  CAG    0.00   0.0  0
 N8N  CONST_06  CAP  CAH  CAE  CAG    0.00   0.0  0
 N8N  CONST_07  CAC  CAD  CAI  CAQ    0.00   0.0  0
 N8N  CONST_08  CAC  CAF  NAL  CAQ    0.00   0.0  0
 N8N  CONST_09  CAF  NAL  CAQ  CAI    0.00   0.0  0
 N8N  CONST_10  CAF  CAC  CAD  CAI    0.00   0.0  0
 N8N  CONST_11  NAL  CAQ  CAI  CAD    0.00   0.0  0
 N8N  CONST_12  NAL  CAF  CAC  CAD    0.00   0.0  0
 N8N  CONST_13  NAS  CAP  CAJ  CAO  180.00   0.0  0
 N8N  CONST_14  NAS  CAP  CAH  CAE  180.00   0.0  0
 N8N  CONST_15  CAD  CAI  CAQ  CAR  180.00   0.0  0
 N8N  CONST_16  CAF  NAL  CAQ  CAR  180.00   0.0  0
 N8N  CONST_17  CAK  CAN  NAS  CAP  180.00   0.0  0
 N8N  CONST_18  CAR  NAS  CAN  CAK    0.00   0.0  0
 N8N  CONST_19  CAP  CAJ  CAO  CL   180.00   0.0  0
 N8N  CONST_20  CAE  CAG  CAO  CL   180.00   0.0  0
 N8N  CONST_21  OAA  CAN  NAS  CAP    0.00   0.0  0
 N8N  CONST_22  CAR  NAS  CAN  OAA  180.00   0.0  0
 N8N  CONST_23  HAG  CAG  CAO  CAJ  180.00   0.0  0
 N8N  CONST_24  HAH  CAH  CAP  CAJ  180.00   0.0  0
 N8N  CONST_25  HAE  CAE  CAG  CAO  180.00   0.0  0
 N8N  CONST_26  HAJ  CAJ  CAO  CAG  180.00   0.0  0
 N8N  CONST_27  HAI  CAI  CAQ  CAR    0.00   0.0  0
 N8N  CONST_28  HAD  CAD  CAI  CAQ  180.00   0.0  0
 N8N  CONST_29  HAF  CAF  NAL  CAQ  180.00   0.0  0
 N8N  CONST_30  HAC  CAC  CAD  CAI  180.00   0.0  0
 N8N  Var_01    CAN  NAS  CAP  CAJ  117.48  30.0  2
 N8N  Var_02    SAM  CAK  CAN  NAS  -11.34  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
 N8N  chir_01  CAR  NAS  SAM  CAQ  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
 N8N  plan-1  CAJ  0.020
 N8N  plan-1  CAO  0.020
 N8N  plan-1  CL   0.020
 N8N  plan-1  CAG  0.020
 N8N  plan-1  CAE  0.020
 N8N  plan-1  CAH  0.020
 N8N  plan-1  CAP  0.020
 N8N  plan-1  NAS  0.020
 N8N  plan-1  HAJ  0.020
 N8N  plan-1  HAG  0.020
 N8N  plan-1  HAE  0.020
 N8N  plan-1  HAH  0.020
 N8N  plan-2  CAR  0.020
 N8N  plan-2  CAQ  0.020
 N8N  plan-2  CAI  0.020
 N8N  plan-2  CAD  0.020
 N8N  plan-2  CAC  0.020
 N8N  plan-2  CAF  0.020
 N8N  plan-2  NAL  0.020
 N8N  plan-2  HAI  0.020
 N8N  plan-2  HAD  0.020
 N8N  plan-2  HAC  0.020
 N8N  plan-2  HAF  0.020
 N8N  plan-3  CAP  0.020
 N8N  plan-3  NAS  0.020
 N8N  plan-3  CAN  0.020
 N8N  plan-3  OAA  0.020
 N8N  plan-3  CAK  0.020
 N8N  plan-3  CAR  0.020

