# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 14:04:53 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1~{H}-quinolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3
#
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
 BS0  BS0  6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1~{H}-quinolin-2-one  ligand  40  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BS0
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
 BS0  CAA  C  CR16  0  -0.378  -5.3812   1.6574   0.4918
 BS0  CAB  C  CR16  0  -0.241  -6.6765   2.1332   0.6703
 BS0  CAC  C  CR16  0  -0.278  -7.7733   1.3723   0.3000
 BS0  CAD  C  CR16  0  -0.241  -7.5685   0.1137  -0.2569
 BS0  CAE  C  CR16  0  -0.345  -6.2871  -0.3749  -0.4420
 BS0  CAF  C  CR6   0   0.405  -5.1883   0.3980  -0.0667
 BS0  CAH  C  CH2   0  -0.236  -2.8215   0.5736   0.0621
 BS0  CAI  C  CR5   0   0.028  -1.6518  -0.2760  -0.3068
 BS0  CAK  C  CR5   0   0.385   0.4457  -0.8955  -0.5678
 BS0  CAL  C  CR15  0  -0.603  -0.1679  -2.0054  -1.0739
 BS0  CAN  C  CR6   0   0.050   1.8912  -0.6730  -0.4541
 BS0  CAO  C  CR16  0  -0.344   2.8111  -1.6267  -0.8914
 BS0  CAP  C  CR16  0  -0.387   2.3837   0.5103   0.0995
 BS0  CAQ  C  CR16  0  -0.300   4.1715  -1.4112  -0.7718
 BS0  CAR  C  CR6   0   0.094   3.7425   0.7498   0.2149
 BS0  CAS  C  CR6   0   0.357   4.6418  -0.2252  -0.2176
 BS0  CAT  C  CH2   0  -0.491   4.3088   2.0289   0.7544
 BS0  CAU  C  CH2   0  -0.595   5.6041   1.7608   1.5097
 BS0  CAW  C  C     0   0.507   6.5802   0.9412   0.7046
 BS0  NAM  N  N     0  -0.411  -0.4231   0.0742  -0.1383
 BS0  NAV  N  NH1   0  -0.732   6.0110   0.0089  -0.1063
 BS0  OAG  O  O2    0  -0.487  -3.9729  -0.1564  -0.2804
 BS0  OAX  O  O     0  -0.466   7.7895   1.0630   0.7828
 BS0  SAJ  S  S2    0   0.266  -1.8680  -1.8324  -1.0114
 BS0  H1   H  HCR6  0   0.284  -4.5472   2.2775   0.7930
 BS0  H2   H  HCR6  0   0.261  -6.8190   3.1134   1.1067
 BS0  H3   H  HCR6  0   0.255  -8.7762   1.7515   0.4424
 BS0  H4   H  HCR6  0   0.260  -8.4147  -0.4950  -0.5487
 BS0  H5   H  HCR6  0   0.265  -6.1269  -1.3544  -0.8752
 BS0  H6   H  HCH2  0   0.267  -2.7874   0.7974   1.1346
 BS0  H7   H  HCH2  0   0.267  -2.7682   1.5244  -0.4804
 BS0  H8   H  HCR5  0   0.305   0.2798  -2.9010  -1.4735
 BS0  H9   H  HCR6  0   0.253   2.4743  -2.5585  -1.3271
 BS0  H10  H  HCR6  0   0.250   1.6900   1.2686   0.4409
 BS0  H11  H  HCR6  0   0.271   4.8691  -2.1692  -1.1060
 BS0  H12  H  HCH2  0   0.263   4.5047   2.7176  -0.0743
 BS0  H13  H  HCH2  0   0.269   3.5908   2.5258   1.4070
 BS0  H14  H  HCH2  0   0.280   6.0900   2.6893   1.8058
 BS0  H15  H  HCH2  0   0.283   5.3905   1.2034   2.4284
 BS0  H16  H  HNH1  0   0.407   6.6381  -0.6158  -0.5946

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
 BS0  OAX  CAW  double    1.218  0.020  1.218
 BS0  NAV  CAW  single    1.360  0.020  1.360
 BS0  NAV  CAS  single    1.394  0.020  1.394
 BS0  CAQ  CAS  aromatic  1.391  0.020  1.391
 BS0  CAQ  CAO  aromatic  1.382  0.020  1.382
 BS0  CAW  CAU  single    1.508  0.020  1.508
 BS0  CAS  CAR  aromatic  1.395  0.020  1.395
 BS0  CAO  CAN  aromatic  1.395  0.020  1.395
 BS0  CAU  CAT  single    1.523  0.020  1.523
 BS0  CAR  CAT  single    1.499  0.020  1.499
 BS0  CAR  CAP  aromatic  1.385  0.020  1.385
 BS0  CAN  CAP  aromatic  1.396  0.020  1.396
 BS0  CAN  CAK  single    1.467  0.020  1.467
 BS0  CAL  CAK  aromatic  1.365  0.020  1.365
 BS0  CAL  SAJ  aromatic  1.710  0.020  1.710
 BS0  CAK  NAM  aromatic  1.371  0.020  1.371
 BS0  SAJ  CAI  aromatic  1.722  0.020  1.722
 BS0  NAM  CAI  aromatic  1.289  0.020  1.289
 BS0  CAI  CAH  single    1.492  0.020  1.492
 BS0  CAH  OAG  single    1.406  0.020  1.406
 BS0  OAG  CAF  single    1.353  0.020  1.353
 BS0  CAF  CAE  aromatic  1.395  0.020  1.395
 BS0  CAF  CAA  aromatic  1.391  0.020  1.391
 BS0  CAE  CAD  aromatic  1.384  0.020  1.384
 BS0  CAA  CAB  aromatic  1.391  0.020  1.391
 BS0  CAD  CAC  aromatic  1.392  0.020  1.392
 BS0  CAB  CAC  aromatic  1.385  0.020  1.385
 BS0  CAA  H1   single    0.930  0.020  1.080
 BS0  CAB  H2   single    0.930  0.020  1.080
 BS0  CAC  H3   single    0.930  0.020  1.080
 BS0  CAD  H4   single    0.930  0.020  1.080
 BS0  CAE  H5   single    0.930  0.020  1.080
 BS0  CAH  H6   single    0.970  0.020  1.090
 BS0  CAH  H7   single    0.970  0.020  1.090
 BS0  CAL  H8   single    0.930  0.020  1.080
 BS0  CAO  H9   single    0.930  0.020  1.080
 BS0  CAP  H10  single    0.930  0.020  1.080
 BS0  CAQ  H11  single    0.930  0.020  1.080
 BS0  CAT  H12  single    0.970  0.020  1.090
 BS0  CAT  H13  single    0.970  0.020  1.090
 BS0  CAU  H14  single    0.970  0.020  1.090
 BS0  CAU  H15  single    0.970  0.020  1.090
 BS0  NAV  H16  single    0.860  0.020  1.020

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
 BS0  H1   CAA  CAF  121.58  3.000
 BS0  H1   CAA  CAB  119.06  3.000
 BS0  CAF  CAA  CAB  119.35  3.000
 BS0  H2   CAB  CAC  120.07  3.000
 BS0  H2   CAB  CAA  118.94  3.000
 BS0  CAC  CAB  CAA  120.99  3.000
 BS0  H3   CAC  CAD  120.42  3.000
 BS0  H3   CAC  CAB  120.42  3.000
 BS0  CAD  CAC  CAB  119.16  3.000
 BS0  H4   CAD  CAE  119.30  3.000
 BS0  H4   CAD  CAC  120.09  3.000
 BS0  CAE  CAD  CAC  120.61  3.000
 BS0  H5   CAE  CAF  119.49  3.000
 BS0  H5   CAE  CAD  120.65  3.000
 BS0  CAF  CAE  CAD  119.86  3.000
 BS0  OAG  CAF  CAE  115.98  3.000
 BS0  CAE  CAF  CAA  120.03  3.000
 BS0  OAG  CAF  CAA  123.99  3.000
 BS0  H7   CAH  H6   107.80  3.000
 BS0  H7   CAH  OAG  111.70  3.000
 BS0  H6   CAH  OAG  111.71  3.000
 BS0  H7   CAH  CAI  109.48  3.000
 BS0  H6   CAH  CAI  109.50  3.000
 BS0  OAG  CAH  CAI  106.63  3.000
 BS0  SAJ  CAI  NAM  114.76  3.000
 BS0  NAM  CAI  CAH  124.08  3.000
 BS0  SAJ  CAI  CAH  121.16  3.000
 BS0  NAM  CAK  CAN  119.53  3.000
 BS0  NAM  CAK  CAL  113.97  3.000
 BS0  CAN  CAK  CAL  126.50  3.000
 BS0  H8   CAL  SAJ  120.70  3.000
 BS0  H8   CAL  CAK  128.75  3.000
 BS0  SAJ  CAL  CAK  110.55  3.000
 BS0  CAP  CAN  CAO  118.10  3.000
 BS0  CAP  CAN  CAK  120.46  3.000
 BS0  CAO  CAN  CAK  121.44  3.000
 BS0  H9   CAO  CAQ  118.37  3.000
 BS0  H9   CAO  CAN  120.62  3.000
 BS0  CAQ  CAO  CAN  121.00  3.000
 BS0  H10  CAP  CAR  118.76  3.000
 BS0  H10  CAP  CAN  119.51  3.000
 BS0  CAR  CAP  CAN  121.72  3.000
 BS0  H11  CAQ  CAS  120.13  3.000
 BS0  H11  CAQ  CAO  119.87  3.000
 BS0  CAS  CAQ  CAO  120.00  3.000
 BS0  CAT  CAR  CAS  117.67  3.000
 BS0  CAT  CAR  CAP  123.24  3.000
 BS0  CAS  CAR  CAP  119.07  3.000
 BS0  NAV  CAS  CAR  119.42  3.000
 BS0  CAR  CAS  CAQ  120.10  3.000
 BS0  NAV  CAS  CAQ  120.48  3.000
 BS0  H13  CAT  H12  106.51  3.000
 BS0  H13  CAT  CAU  110.09  3.000
 BS0  H12  CAT  CAU  109.50  3.000
 BS0  H13  CAT  CAR  110.83  3.000
 BS0  H12  CAT  CAR  109.38  3.000
 BS0  CAU  CAT  CAR  110.45  3.000
 BS0  H15  CAU  H14  107.03  3.000
 BS0  H15  CAU  CAW  107.30  3.000
 BS0  H14  CAU  CAW  108.65  3.000
 BS0  H15  CAU  CAT  109.85  3.000
 BS0  H14  CAU  CAT  111.36  3.000
 BS0  CAW  CAU  CAT  112.42  3.000
 BS0  OAX  CAW  NAV  121.48  3.000
 BS0  NAV  CAW  CAU  114.83  3.000
 BS0  OAX  CAW  CAU  123.66  3.000
 BS0  CAK  NAM  CAI  111.77  3.000
 BS0  H16  NAV  CAW  116.86  3.000
 BS0  H16  NAV  CAS  117.85  3.000
 BS0  CAW  NAV  CAS  125.02  3.000
 BS0  CAH  OAG  CAF  118.98  3.000
 BS0  CAL  SAJ  CAI   88.95  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
 BS0  CONST_01  CAD  CAE  CAF  CAA     0.00   0.0  0
 BS0  CONST_02  CAD  CAC  CAB  CAA     0.00   0.0  0
 BS0  CONST_03  CAE  CAF  CAA  CAB     0.00   0.0  0
 BS0  CONST_04  CAE  CAD  CAC  CAB     0.00   0.0  0
 BS0  CONST_05  CAF  CAE  CAD  CAC     0.00   0.0  0
 BS0  CONST_06  CAF  CAA  CAB  CAC     0.00   0.0  0
 BS0  CONST_07  CAK  CAL  SAJ  CAI     0.00   0.0  0
 BS0  CONST_08  CAN  CAK  NAM  CAI   180.00   0.0  0
 BS0  CONST_09  CAL  CAK  NAM  CAI     0.00   0.0  0
 BS0  CONST_10  CAQ  CAO  CAN  CAK   180.00   0.0  0
 BS0  CONST_11  CAR  CAP  CAN  CAK   180.00   0.0  0
 BS0  CONST_12  SAJ  CAI  NAM  CAK     0.00   0.0  0
 BS0  CONST_13  CAO  CAN  CAK  CAL     0.00   0.0  0
 BS0  CONST_14  CAP  CAN  CAK  CAL   180.00   0.0  0
 BS0  CONST_15  NAM  CAI  SAJ  CAL     0.00   0.0  0
 BS0  CONST_16  CAS  CAQ  CAO  CAN     0.00   0.0  0
 BS0  CONST_17  CAS  CAR  CAP  CAN     0.00   0.0  0
 BS0  CONST_18  SAJ  CAL  CAK  CAN   180.00   0.0  0
 BS0  CONST_19  CAR  CAS  CAQ  CAO     0.00   0.0  0
 BS0  CONST_20  CAR  CAP  CAN  CAO     0.00   0.0  0
 BS0  CONST_21  NAM  CAK  CAN  CAO   180.00   0.0  0
 BS0  CONST_22  CAQ  CAS  CAR  CAP     0.00   0.0  0
 BS0  CONST_23  CAQ  CAO  CAN  CAP     0.00   0.0  0
 BS0  CONST_24  NAM  CAK  CAN  CAP     0.00   0.0  0
 BS0  CONST_25  SAJ  CAL  CAK  NAM     0.00   0.0  0
 BS0  CONST_26  CAU  CAW  NAV  CAS     0.00   0.0  0
 BS0  CONST_27  OAG  CAF  CAA  CAB   180.00   0.0  0
 BS0  CONST_28  OAG  CAF  CAE  CAD   180.00   0.0  0
 BS0  CONST_29  CAL  SAJ  CAI  CAH   180.00   0.0  0
 BS0  CONST_30  CAK  NAM  CAI  CAH   180.00   0.0  0
 BS0  CONST_31  OAX  CAW  NAV  CAS   180.00   0.0  0
 BS0  CONST_32  H5   CAE  CAF  CAA   180.00   0.0  0
 BS0  CONST_33  H3   CAC  CAB  CAA   180.00   0.0  0
 BS0  CONST_34  H4   CAD  CAC  CAB   180.00   0.0  0
 BS0  CONST_35  H1   CAA  CAB  CAC   180.00   0.0  0
 BS0  CONST_36  H2   CAB  CAC  CAD   180.00   0.0  0
 BS0  CONST_37  H8   CAL  SAJ  CAI   180.00   0.0  0
 BS0  CONST_38  H9   CAO  CAN  CAK     0.00   0.0  0
 BS0  CONST_39  H10  CAP  CAN  CAK     0.00   0.0  0
 BS0  CONST_40  H11  CAQ  CAO  CAN   180.00   0.0  0
 BS0  CONST_41  H16  NAV  CAW  CAU   180.00   0.0  0
 BS0  Var_01    CAU  CAT  CAR  CAP   146.56  30.0  1
 BS0  Var_02    CAW  NAV  CAS  CAQ  -162.24  30.0  1
 BS0  Var_03    CAW  CAU  CAT  CAR    51.02  30.0  1
 BS0  Var_04    NAV  CAW  CAU  CAT   -34.54  30.0  1
 BS0  Var_05    CAI  CAH  OAG  CAF  -179.04  30.0  2
 BS0  Var_06    OAG  CAH  CAI  NAM   179.81  30.0  2

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
 BS0  plan-1  CAH  0.020
 BS0  plan-1  CAI  0.020
 BS0  plan-1  CAK  0.020
 BS0  plan-1  CAL  0.020
 BS0  plan-1  CAN  0.020
 BS0  plan-1  NAM  0.020
 BS0  plan-1  SAJ  0.020
 BS0  plan-1  H8   0.020
 BS0  plan-2  CAA  0.020
 BS0  plan-2  CAB  0.020
 BS0  plan-2  CAC  0.020
 BS0  plan-2  CAD  0.020
 BS0  plan-2  CAE  0.020
 BS0  plan-2  CAF  0.020
 BS0  plan-2  OAG  0.020
 BS0  plan-2  H1   0.020
 BS0  plan-2  H2   0.020
 BS0  plan-2  H3   0.020
 BS0  plan-2  H4   0.020
 BS0  plan-2  H5   0.020
 BS0  plan-3  CAK  0.020
 BS0  plan-3  CAN  0.020
 BS0  plan-3  CAO  0.020
 BS0  plan-3  CAP  0.020
 BS0  plan-3  CAQ  0.020
 BS0  plan-3  CAR  0.020
 BS0  plan-3  CAS  0.020
 BS0  plan-3  CAT  0.020
 BS0  plan-3  NAV  0.020
 BS0  plan-3  H9   0.020
 BS0  plan-3  H10  0.020
 BS0  plan-3  H11  0.020
 BS0  plan-4  CAS  0.020
 BS0  plan-4  CAU  0.020
 BS0  plan-4  CAW  0.020
 BS0  plan-4  NAV  0.020
 BS0  plan-4  OAX  0.020
 BS0  plan-4  H16  0.020

