# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 12:22:58 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: (2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(N2[C@@H](SCC2=O)c3cccc(Br)c3)c(OC)c1
#
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
 C69  C69  (2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one  ligand  39  23  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C69
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
 C69  CAB  C   CH3   0  -0.440   2.9280   0.5096  -3.2617
 C69  OAA  O   O2    0  -0.461   2.4646  -0.0726  -2.0574
 C69  CAD  C   CR6   0   0.399   2.3185   0.7056  -0.9771
 C69  CAC  C   CR16  0  -0.491   2.5851   2.0650  -0.9493
 C69  CAN  C   CR6   0   0.411   2.4085   2.7895   0.2341
 C69  OAM  O   O2    0  -0.469   2.6964   4.0987   0.1547
 C69  CAL  C   CH3   0  -0.438   2.5291   4.8994   1.3091
 C69  CAO  C   CR16  0  -0.418   1.9645   2.1543   1.3894
 C69  CAP  C   CR16  0  -0.236   1.7001   0.7908   1.3443
 C69  CAE  C   CR6   0   0.202   1.8653   0.0603   0.1861
 C69  NAF  N   NT    0  -0.533   1.5843  -1.3264   0.1396
 C69  CAQ  C   C     0   0.555   2.5930  -2.2315   0.1989
 C69  OAW  O   O     0  -0.458   3.7392  -1.9600   0.4860
 C69  CAR  C   CH2   0  -0.678   2.1288  -3.6242  -0.1621
 C69  SAS  S   S2    0   0.038   0.3259  -3.5810  -0.2480
 C69  CAG  C   CH1   0  -0.323   0.2882  -1.7543  -0.3529
 C69  CAH  C   CR6   0   0.174  -0.8436  -1.2010   0.4683
 C69  CAI  C   CR16  0  -0.275  -1.7885  -0.3893  -0.1426
 C69  CAJ  C   CR6   0  -0.095  -2.8211   0.1460   0.6160
 C69  BRA  BR  BR    0  -0.042  -4.1044   1.2476  -0.2247
 C69  CAV  C   CR16  0  -0.236  -2.9242  -0.1097   1.9727
 C69  CAU  C   CR16  0  -0.240  -1.9695  -0.9231   2.5738
 C69  CAT  C   CR16  0  -0.270  -0.9380  -1.4690   1.8305
 C69  H1   H   HCH3  0   0.234   3.9243   0.9424  -3.1447
 C69  H2   H   HCH3  0   0.265   2.9766  -0.2940  -3.9915
 C69  H3   H   HCH3  0   0.233   2.2467   1.2805  -3.6293
 C69  H4   H   HCR6  0   0.289   2.9345   2.5894  -1.8288
 C69  H5   H   HCH3  0   0.231   3.1630   4.5638   2.1334
 C69  H6   H   HCH3  0   0.262   2.8224   5.9080   1.0296
 C69  H7   H   HCH3  0   0.231   1.4897   4.9147   1.6461
 C69  H8   H   HCR6  0   0.281   1.8197   2.6893   2.3171
 C69  H9   H   HCR6  0   0.266   1.3545   0.2887   2.2381
 C69  H10  H   HCH2  0   0.311   2.5746  -3.9034  -1.1184
 C69  H11  H   HCH2  0   0.315   2.4568  -4.3403   0.5900
 C69  H12  H   HCH1  0   0.301   0.1635  -1.4489  -1.3959
 C69  H13  H   HCR6  0   0.282  -1.7109  -0.1765  -1.2016
 C69  H14  H   HCR6  0   0.283  -3.7275   0.3104   2.5627
 C69  H15  H   HCR6  0   0.273  -2.0421  -1.1291   3.6332
 C69  H16  H   HCR6  0   0.266  -0.2048  -2.1058   2.3093

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
 C69  CAB  OAA  single    1.416  0.020  1.416
 C69  OAA  CAD  single    1.339  0.020  1.339
 C69  SAS  CAG  single    1.830  0.020  1.830
 C69  SAS  CAR  single    1.806  0.020  1.806
 C69  CAD  CAE  aromatic  1.405  0.020  1.405
 C69  CAD  CAC  aromatic  1.385  0.020  1.385
 C69  CAG  NAF  single    1.451  0.020  1.451
 C69  CAG  CAH  single    1.504  0.020  1.504
 C69  OAW  CAQ  double    1.212  0.020  1.212
 C69  CAL  OAM  single    1.415  0.020  1.415
 C69  CAR  CAQ  single    1.512  0.020  1.512
 C69  CAQ  NAF  single    1.357  0.020  1.357
 C69  NAF  CAE  single    1.416  0.020  1.416
 C69  CAE  CAP  aromatic  1.379  0.020  1.379
 C69  CAC  CAN  aromatic  1.399  0.020  1.399
 C69  CAP  CAO  aromatic  1.390  0.020  1.390
 C69  CAN  CAO  aromatic  1.391  0.020  1.391
 C69  CAN  OAM  single    1.343  0.020  1.343
 C69  CAT  CAH  aromatic  1.392  0.020  1.392
 C69  CAT  CAU  aromatic  1.384  0.020  1.384
 C69  CAH  CAI  aromatic  1.387  0.020  1.387
 C69  CAU  CAV  aromatic  1.391  0.020  1.391
 C69  CAI  CAJ  aromatic  1.389  0.020  1.389
 C69  CAV  CAJ  aromatic  1.384  0.020  1.384
 C69  CAJ  BRA  single    1.889  0.020  1.889
 C69  CAB  H1   single    0.970  0.020  1.090
 C69  CAB  H2   single    0.970  0.020  1.090
 C69  CAB  H3   single    0.970  0.020  1.090
 C69  CAC  H4   single    0.930  0.020  1.080
 C69  CAL  H5   single    0.970  0.020  1.090
 C69  CAL  H6   single    0.970  0.020  1.090
 C69  CAL  H7   single    0.970  0.020  1.090
 C69  CAO  H8   single    0.930  0.020  1.080
 C69  CAP  H9   single    0.930  0.020  1.080
 C69  CAR  H10  single    0.970  0.020  1.090
 C69  CAR  H11  single    0.970  0.020  1.090
 C69  CAG  H12  single    0.970  0.020  1.090
 C69  CAI  H13  single    0.930  0.020  1.080
 C69  CAV  H14  single    0.930  0.020  1.080
 C69  CAU  H15  single    0.930  0.020  1.080
 C69  CAT  H16  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
 C69  H3   CAB  H2   108.89  3.000
 C69  H3   CAB  H1   108.97  3.000
 C69  H2   CAB  H1   108.91  3.000
 C69  H3   CAB  OAA  111.85  3.000
 C69  H2   CAB  OAA  106.37  3.000
 C69  H1   CAB  OAA  111.74  3.000
 C69  CAD  OAA  CAB  118.88  3.000
 C69  CAE  CAD  CAC  119.74  3.000
 C69  CAC  CAD  OAA  124.41  3.000
 C69  CAE  CAD  OAA  115.85  3.000
 C69  H4   CAC  CAN  118.51  3.000
 C69  H4   CAC  CAD  121.43  3.000
 C69  CAN  CAC  CAD  120.06  3.000
 C69  CAO  CAN  OAM  124.24  3.000
 C69  OAM  CAN  CAC  115.33  3.000
 C69  CAO  CAN  CAC  120.42  3.000
 C69  CAL  OAM  CAN  118.56  3.000
 C69  H7   CAL  H6   108.84  3.000
 C69  H7   CAL  H5   108.87  3.000
 C69  H6   CAL  H5   108.81  3.000
 C69  H7   CAL  OAM  111.84  3.000
 C69  H6   CAL  OAM  106.47  3.000
 C69  H5   CAL  OAM  111.91  3.000
 C69  H8   CAO  CAP  119.22  3.000
 C69  H8   CAO  CAN  121.98  3.000
 C69  CAP  CAO  CAN  118.80  3.000
 C69  H9   CAP  CAE  119.09  3.000
 C69  H9   CAP  CAO  119.30  3.000
 C69  CAE  CAP  CAO  121.61  3.000
 C69  NAF  CAE  CAP  121.51  3.000
 C69  CAP  CAE  CAD  119.37  3.000
 C69  NAF  CAE  CAD  119.12  3.000
 C69  CAG  NAF  CAQ  118.83  3.000
 C69  CAQ  NAF  CAE  120.30  3.000
 C69  CAG  NAF  CAE  118.51  3.000
 C69  CAR  CAQ  OAW  123.58  3.000
 C69  CAR  CAQ  NAF  112.08  3.000
 C69  OAW  CAQ  NAF  124.33  3.000
 C69  H11  CAR  H10  108.29  3.000
 C69  H11  CAR  SAS  110.44  3.000
 C69  H10  CAR  SAS  111.85  3.000
 C69  H11  CAR  CAQ  110.39  3.000
 C69  H10  CAR  CAQ  108.63  3.000
 C69  SAS  CAR  CAQ  107.22  3.000
 C69  CAG  SAS  CAR   92.70  3.000
 C69  H12  CAG  CAH  109.40  3.000
 C69  H12  CAG  SAS  109.61  3.000
 C69  CAH  CAG  SAS  110.57  3.000
 C69  H12  CAG  NAF  110.07  3.000
 C69  CAH  CAG  NAF  112.23  3.000
 C69  SAS  CAG  NAF  104.86  3.000
 C69  CAT  CAH  CAI  119.84  3.000
 C69  CAI  CAH  CAG  119.17  3.000
 C69  CAT  CAH  CAG  120.99  3.000
 C69  H13  CAI  CAJ  120.77  3.000
 C69  H13  CAI  CAH  119.79  3.000
 C69  CAJ  CAI  CAH  119.44  3.000
 C69  CAV  CAJ  BRA  119.56  3.000
 C69  BRA  CAJ  CAI  119.14  3.000
 C69  CAV  CAJ  CAI  121.30  3.000
 C69  H14  CAV  CAU  120.08  3.000
 C69  H14  CAV  CAJ  121.21  3.000
 C69  CAU  CAV  CAJ  118.72  3.000
 C69  H15  CAU  CAT  120.06  3.000
 C69  H15  CAU  CAV  119.25  3.000
 C69  CAT  CAU  CAV  120.69  3.000
 C69  H16  CAT  CAU  119.96  3.000
 C69  H16  CAT  CAH  120.01  3.000
 C69  CAU  CAT  CAH  120.03  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
 C69  CONST_01  CAO  CAP  CAE  CAD     0.00   0.0  0
 C69  CONST_02  CAO  CAN  CAC  CAD     0.00   0.0  0
 C69  CONST_03  CAP  CAE  CAD  CAC     0.00   0.0  0
 C69  CONST_04  CAP  CAO  CAN  CAC     0.00   0.0  0
 C69  CONST_05  CAE  CAD  CAC  CAN     0.00   0.0  0
 C69  CONST_06  CAE  CAP  CAO  CAN     0.00   0.0  0
 C69  CONST_07  CAV  CAU  CAT  CAH     0.00   0.0  0
 C69  CONST_08  CAV  CAJ  CAI  CAH     0.00   0.0  0
 C69  CONST_09  CAU  CAT  CAH  CAI     0.00   0.0  0
 C69  CONST_10  CAU  CAV  CAJ  CAI     0.00   0.0  0
 C69  CONST_11  CAT  CAH  CAI  CAJ     0.00   0.0  0
 C69  CONST_12  CAT  CAU  CAV  CAJ     0.00   0.0  0
 C69  CONST_13  NAF  CAE  CAD  CAC   180.00   0.0  0
 C69  CONST_14  NAF  CAE  CAP  CAO   180.00   0.0  0
 C69  CONST_15  CAU  CAT  CAH  CAG   180.00   0.0  0
 C69  CONST_16  CAJ  CAI  CAH  CAG   180.00   0.0  0
 C69  CONST_17  CAR  CAQ  NAF  CAE   180.00   0.0  0
 C69  CONST_18  CAG  NAF  CAQ  CAR     0.00   0.0  0
 C69  CONST_19  NAF  CAE  CAD  OAA     0.00   0.0  0
 C69  CONST_20  CAP  CAE  CAD  OAA   180.00   0.0  0
 C69  CONST_21  CAN  CAC  CAD  OAA   180.00   0.0  0
 C69  CONST_22  OAM  CAN  CAC  CAD   180.00   0.0  0
 C69  CONST_23  CAP  CAO  CAN  OAM   180.00   0.0  0
 C69  CONST_24  BRA  CAJ  CAI  CAH   180.00   0.0  0
 C69  CONST_25  CAU  CAV  CAJ  BRA   180.00   0.0  0
 C69  CONST_26  OAW  CAQ  NAF  CAE     0.00   0.0  0
 C69  CONST_27  CAG  NAF  CAQ  OAW   180.00   0.0  0
 C69  CONST_28  H9   CAP  CAE  CAD   180.00   0.0  0
 C69  CONST_29  H8   CAO  CAN  CAC   180.00   0.0  0
 C69  CONST_30  H4   CAC  CAN  CAO   180.00   0.0  0
 C69  CONST_31  H16  CAT  CAH  CAG     0.00   0.0  0
 C69  CONST_32  H13  CAI  CAH  CAG     0.00   0.0  0
 C69  CONST_33  H15  CAU  CAT  CAH   180.00   0.0  0
 C69  CONST_34  H14  CAV  CAJ  CAI   180.00   0.0  0
 C69  Var_01    CAG  NAF  CAE  CAD   -83.29  30.0  2
 C69  Var_02    SAS  CAR  CAQ  NAF    -9.96  30.0  1
 C69  Var_03    CAE  CAD  OAA  CAB  -179.50  30.0  2
 C69  Var_04    CAO  CAN  OAM  CAL    -0.68  30.0  2
 C69  Var_05    H1   CAB  OAA  CAD    60.87  30.0  3
 C69  Var_06    H5   CAL  OAM  CAN    60.75  30.0  3

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
 C69  chir_01  CAG  SAS  NAF  CAH  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
 C69  plan-1  OAA  0.020
 C69  plan-1  CAD  0.020
 C69  plan-1  CAC  0.020
 C69  plan-1  CAN  0.020
 C69  plan-1  OAM  0.020
 C69  plan-1  CAO  0.020
 C69  plan-1  CAP  0.020
 C69  plan-1  CAE  0.020
 C69  plan-1  NAF  0.020
 C69  plan-1  H4   0.020
 C69  plan-1  H8   0.020
 C69  plan-1  H9   0.020
 C69  plan-2  CAG  0.020
 C69  plan-2  CAH  0.020
 C69  plan-2  CAI  0.020
 C69  plan-2  CAJ  0.020
 C69  plan-2  BRA  0.020
 C69  plan-2  CAV  0.020
 C69  plan-2  CAU  0.020
 C69  plan-2  CAT  0.020
 C69  plan-2  H13  0.020
 C69  plan-2  H14  0.020
 C69  plan-2  H15  0.020
 C69  plan-2  H16  0.020
 C69  plan-3  CAE  0.020
 C69  plan-3  NAF  0.020
 C69  plan-3  CAQ  0.020
 C69  plan-3  OAW  0.020
 C69  plan-3  CAR  0.020
 C69  plan-3  CAG  0.020

