# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:43:16 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1sc2cc(ccc2n1)c3cnc(Cl)c(N[S](=O)(=O)c4ccc(F)cc4)c3
#
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
 QK0  QK0  N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide  ligand  45  31  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QK0
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
 QK0  C4    C   CR56  0   0.362   4.1821  -0.3743   0.9150
 QK0  C5    C   CR56  0  -0.230   3.6792  -0.1212  -0.3705
 QK0  C6    C   CR16  0  -0.327   2.3477  -0.3179  -0.6948
 QK0  C8    C   CR5   0   0.304   6.0466   0.3037  -0.0003
 QK0  C13   C   CH3   0  -0.792   9.6918   1.0773   0.1975
 QK0  C15   C   CR16  0  -0.177  -0.9339  -0.7416   0.9234
 QK0  C17   C   CR6   0   0.119  -2.5372  -1.4670  -0.6661
 QK0  C26   C   CR16  0  -0.207  -5.7361   1.2651  -0.0472
 QK0  C28   C   CR6   0   0.555  -5.3757   2.0379  -2.2682
 QK0  O14   O   O     0  -0.420   8.1739   0.3768   1.9174
 QK0  N10   N   NH1   0  -0.709   7.3539   0.6561  -0.1905
 QK0  N7    N   N     0  -0.416   5.5209  -0.1266   1.0887
 QK0  S9    S   S2    0   0.215   4.9635   0.4580  -1.3804
 QK0  C3    C   CR16  0  -0.298   3.3127  -0.8438   1.8971
 QK0  C2    C   CR16  0  -0.302   1.9839  -1.0431   1.5806
 QK0  C1    C   CR6   0   0.063   1.4866  -0.7857   0.2938
 QK0  C11   C   CR6   0   0.007   0.0633  -1.0089  -0.0097
 QK0  C19   C   CR16  0  -0.098  -0.3458  -1.5201  -1.2392
 QK0  N18   N   N     0  -0.376  -1.6143  -1.7472  -1.5486
 QK0  C16   C   CR6   0   0.264  -2.2650  -0.9600   0.6064
 QK0  N21   N   NC1   0  -0.804  -3.2705  -0.6659   1.5451
 QK0  S22   S   S     0   1.357  -3.7141   0.9338   1.7525
 QK0  O23   O   OS    0  -0.637  -4.7693   0.9126   2.7454
 QK0  O24   O   OS    0  -0.632  -2.4893   1.6750   1.9812
 QK0  C25   C   CR6   0  -0.218  -4.3791   1.4345   0.1982
 QK0  C27   C   CR16  0  -0.399  -6.2442   1.5758  -1.2954
 QK0  C29   C   CR16  0  -0.397  -4.0237   2.2130  -2.0379
 QK0  C30   C   CR16  0  -0.207  -3.5193   1.9092  -0.7850
 QK0  H6    H   HCR6  0   0.280   1.9823  -0.0886  -1.6875
 QK0  H13   H   HCH3  0   0.285  10.1576   0.2133  -0.2807
 QK0  H13A  H   HCH3  0   0.267   9.6039   1.8621  -0.5526
 QK0  H13B  H   HCH3  0   0.275  10.3445   1.4177   0.9969
 QK0  H15   H   HCR6  0   0.290  -0.6853  -0.3554   1.9023
 QK0  H26   H   HCR6  0   0.297  -6.4021   0.8970   0.7213
 QK0  HN10  H   HNH1  0   0.434   7.6184   0.9338  -1.1240
 QK0  H3    H   HCR6  0   0.271   3.6822  -1.0543   2.8919
 QK0  H2    H   HCR6  0   0.265   1.3186  -1.4261   2.3440
 QK0  H19   H   HCR6  0   0.282   0.3818  -1.7752  -2.0009
 QK0  HN21  H   HNC1  0   0.421  -4.0744  -1.2868   1.5355
 QK0  H27   H   HCR6  0   0.299  -7.2982   1.4595  -1.5085
 QK0  H29   H   HCR6  0   0.299  -3.3754   2.5853  -2.8195
 QK0  H30   H   HCR6  0   0.300  -2.4662   2.0555  -0.5884
 QK0  CL20  CL  CL    0  -0.073  -4.1767  -1.7762  -1.1261
 QK0  C12   C   C     0   0.508   8.3567   0.6751   0.7619
 QK0  F31   F   F     0  -0.300  -5.8635   2.3338  -3.4751

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
 QK0  C5    C4    aromatic  1.403  0.020  1.403
 QK0  C4    C3    aromatic  1.393  0.020  1.393
 QK0  C4    N7    aromatic  1.373  0.020  1.373
 QK0  C6    C5    aromatic  1.384  0.020  1.384
 QK0  S9    C5    aromatic  1.733  0.020  1.733
 QK0  C6    C1    aromatic  1.392  0.020  1.392
 QK0  C6    H6    single    0.930  0.020  1.080
 QK0  S9    C8    aromatic  1.761  0.020  1.761
 QK0  C8    N10   single    1.367  0.020  1.367
 QK0  C8    N7    aromatic  1.284  0.020  1.284
 QK0  C12   C13   single    1.504  0.020  1.504
 QK0  C13   H13   single    0.970  0.020  1.090
 QK0  C13   H13A  single    0.970  0.020  1.090
 QK0  C13   H13B  single    0.970  0.020  1.090
 QK0  C16   C15   aromatic  1.386  0.020  1.386
 QK0  C15   C11   aromatic  1.392  0.020  1.392
 QK0  C15   H15   single    0.930  0.020  1.080
 QK0  C16   C17   aromatic  1.396  0.020  1.396
 QK0  CL20  C17   single    1.731  0.020  1.731
 QK0  C17   N18   aromatic  1.307  0.020  1.307
 QK0  C25   C26   aromatic  1.389  0.020  1.389
 QK0  C26   C27   aromatic  1.383  0.020  1.383
 QK0  C26   H26   single    0.930  0.020  1.080
 QK0  C29   C28   aromatic  1.383  0.020  1.383
 QK0  C27   C28   aromatic  1.384  0.020  1.384
 QK0  C28   F31   single    1.335  0.020  1.335
 QK0  O14   C12   double    1.207  0.020  1.207
 QK0  C12   N10   single    1.383  0.020  1.383
 QK0  N10   HN10  single    0.860  0.020  1.020
 QK0  C2    C3    aromatic  1.380  0.020  1.380
 QK0  C3    H3    single    0.930  0.020  1.080
 QK0  C1    C2    aromatic  1.403  0.020  1.403
 QK0  C2    H2    single    0.930  0.020  1.080
 QK0  C11   C1    single    1.472  0.020  1.472
 QK0  C11   C19   aromatic  1.393  0.020  1.393
 QK0  N18   C19   aromatic  1.325  0.020  1.325
 QK0  C19   H19   single    0.930  0.020  1.080
 QK0  N21   C16   single    1.407  0.020  1.407
 QK0  S22   N21   single    1.673  0.020  1.673
 QK0  N21   HN21  single    0.890  0.020  1.040
 QK0  O24   S22   double    1.450  0.020  1.450
 QK0  O23   S22   double    1.449  0.020  1.449
 QK0  S22   C25   single    1.763  0.020  1.763
 QK0  C25   C30   aromatic  1.390  0.020  1.390
 QK0  C27   H27   single    0.930  0.020  1.080
 QK0  C30   C29   aromatic  1.384  0.020  1.384
 QK0  C29   H29   single    0.930  0.020  1.080
 QK0  C30   H30   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
 QK0  C3    C4   N7    125.47  3.000
 QK0  N7    C4   C5    115.65  3.000
 QK0  C3    C4   C5    118.88  3.000
 QK0  S9    C5   C6    128.58  3.000
 QK0  S9    C5   C4    109.17  3.000
 QK0  C6    C5   C4    122.25  3.000
 QK0  H6    C6   C1    120.91  3.000
 QK0  H6    C6   C5    120.62  3.000
 QK0  C1    C6   C5    118.44  3.000
 QK0  S9    C8   N7    116.25  3.000
 QK0  N7    C8   N10   126.59  3.000
 QK0  S9    C8   N10   117.15  3.000
 QK0  H13B  C13  H13A  109.23  3.000
 QK0  H13B  C13  H13   108.29  3.000
 QK0  H13A  C13  H13   107.63  3.000
 QK0  H13B  C13  C12   109.93  3.000
 QK0  H13A  C13  C12   112.30  3.000
 QK0  H13   C13  C12   109.35  3.000
 QK0  H15   C15  C16   118.96  3.000
 QK0  H15   C15  C11   120.72  3.000
 QK0  C16   C15  C11   120.31  3.000
 QK0  C16   C17  CL20  119.45  3.000
 QK0  CL20  C17  N18   116.81  3.000
 QK0  C16   C17  N18   123.73  3.000
 QK0  H26   C26  C27   119.45  3.000
 QK0  H26   C26  C25   121.16  3.000
 QK0  C27   C26  C25   119.39  3.000
 QK0  C29   C28  F31   118.67  3.000
 QK0  F31   C28  C27   118.70  3.000
 QK0  C29   C28  C27   122.62  3.000
 QK0  HN10  N10  C12   116.31  3.000
 QK0  HN10  N10  C8    116.76  3.000
 QK0  C12   N10  C8    126.94  3.000
 QK0  C8    N7   C4    110.65  3.000
 QK0  C8    S9   C5     88.27  3.000
 QK0  H3    C3   C2    120.76  3.000
 QK0  H3    C3   C4    120.04  3.000
 QK0  C2    C3   C4    119.19  3.000
 QK0  H2    C2   C1    119.58  3.000
 QK0  H2    C2   C3    118.75  3.000
 QK0  C1    C2   C3    121.66  3.000
 QK0  C11   C1   C2    120.25  3.000
 QK0  C11   C1   C6    120.17  3.000
 QK0  C2    C1   C6    119.58  3.000
 QK0  C19   C11  C1    121.43  3.000
 QK0  C19   C11  C15   116.86  3.000
 QK0  C1    C11  C15   121.70  3.000
 QK0  H19   C19  N18   115.98  3.000
 QK0  H19   C19  C11   120.64  3.000
 QK0  N18   C19  C11   123.37  3.000
 QK0  C19   N18  C17   118.77  3.000
 QK0  N21   C16  C17   123.00  3.000
 QK0  N21   C16  C15   120.07  3.000
 QK0  C17   C16  C15   116.93  3.000
 QK0  HN21  N21  S22   112.07  3.000
 QK0  HN21  N21  C16   115.57  3.000
 QK0  S22   N21  C16   118.17  3.000
 QK0  C25   S22  O24   108.21  3.000
 QK0  C25   S22  O23   109.48  3.000
 QK0  O24   S22  O23   120.97  3.000
 QK0  C25   S22  N21   105.21  3.000
 QK0  O23   S22  N21   105.31  3.000
 QK0  O24   S22  N21   106.53  3.000
 QK0  C30   C25  S22   119.17  3.000
 QK0  C30   C25  C26   121.39  3.000
 QK0  S22   C25  C26   119.30  3.000
 QK0  H27   C27  C28   120.61  3.000
 QK0  H27   C27  C26   120.77  3.000
 QK0  C28   C27  C26   118.62  3.000
 QK0  H29   C29  C30   120.75  3.000
 QK0  H29   C29  C28   120.62  3.000
 QK0  C30   C29  C28   118.63  3.000
 QK0  H30   C30  C29   119.32  3.000
 QK0  H30   C30  C25   121.34  3.000
 QK0  C29   C30  C25   119.34  3.000
 QK0  N10   C12  O14   123.08  3.000
 QK0  N10   C12  C13   112.88  3.000
 QK0  O14   C12  C13   124.02  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
 QK0  CONST_01  C1    C6   C5   C4     0.00   0.0  0
 QK0  CONST_02  C8    S9   C5   C4     0.00   0.0  0
 QK0  CONST_03  C1    C2   C3   C4     0.00   0.0  0
 QK0  CONST_04  S9    C8   N7   C4     0.00   0.0  0
 QK0  CONST_05  C2    C3   C4   C5     0.00   0.0  0
 QK0  CONST_06  C8    N7   C4   C5     0.00   0.0  0
 QK0  CONST_07  C2    C1   C6   C5     0.00   0.0  0
 QK0  CONST_08  C11   C1   C6   C5   180.00   0.0  0
 QK0  CONST_09  N7    C8   S9   C5     0.00   0.0  0
 QK0  CONST_10  C3    C4   C5   C6     0.00   0.0  0
 QK0  CONST_11  N7    C4   C5   C6   180.00   0.0  0
 QK0  CONST_12  C8    S9   C5   C6   180.00   0.0  0
 QK0  CONST_13  C3    C2   C1   C6     0.00   0.0  0
 QK0  CONST_16  C3    C4   N7   C8   180.00   0.0  0
 QK0  CONST_17  N18   C17  C16  C15    0.00   0.0  0
 QK0  CONST_19  N18   C19  C11  C15    0.00   0.0  0
 QK0  CONST_20  C11   C15  C16  C17    0.00   0.0  0
 QK0  CONST_21  C11   C19  N18  C17    0.00   0.0  0
 QK0  CONST_22  C29   C30  C25  C26    0.00   0.0  0
 QK0  CONST_23  C29   C28  C27  C26    0.00   0.0  0
 QK0  CONST_24  C25   C30  C29  C28    0.00   0.0  0
 QK0  CONST_25  C25   C26  C27  C28    0.00   0.0  0
 QK0  CONST_26  S9    C5   C4   N7     0.00   0.0  0
 QK0  CONST_27  C2    C3   C4   N7   180.00   0.0  0
 QK0  CONST_28  C3    C4   C5   S9   180.00   0.0  0
 QK0  CONST_29  C1    C6   C5   S9   180.00   0.0  0
 QK0  CONST_30  C11   C1   C2   C3   180.00   0.0  0
 QK0  CONST_32  C16   C15  C11  C1   180.00   0.0  0
 QK0  CONST_33  N18   C19  C11  C1   180.00   0.0  0
 QK0  CONST_34  C16   C15  C11  C19    0.00   0.0  0
 QK0  CONST_35  C16   C17  N18  C19    0.00   0.0  0
 QK0  CONST_36  C30   C25  C26  C27    0.00   0.0  0
 QK0  CONST_37  C30   C29  C28  C27    0.00   0.0  0
 QK0  CONST_38  N10   C8   N7   C4   180.00   0.0  0
 QK0  CONST_39  N10   C8   S9   C5   180.00   0.0  0
 QK0  CONST_40  CL20  C17  C16  C15  180.00   0.0  0
 QK0  CONST_41  F31   C28  C27  C26  180.00   0.0  0
 QK0  CONST_42  N21   C16  C15  C11  180.00   0.0  0
 QK0  CONST_43  CL20  C17  N18  C19  180.00   0.0  0
 QK0  CONST_44  N21   C16  C17  N18  180.00   0.0  0
 QK0  CONST_45  C27   C26  C25  S22  180.00   0.0  0
 QK0  CONST_46  C29   C30  C25  S22  180.00   0.0  0
 QK0  CONST_47  C30   C29  C28  F31  180.00   0.0  0
 QK0  CONST_48  H6    C6   C5   C4   180.00   0.0  0
 QK0  CONST_49  H2    C2   C3   C4   180.00   0.0  0
 QK0  CONST_50  H3    C3   C4   C5   180.00   0.0  0
 QK0  CONST_51  H19   C19  C11  C15  180.00   0.0  0
 QK0  CONST_52  H15   C15  C16  C17  180.00   0.0  0
 QK0  CONST_53  H30   C30  C25  C26  180.00   0.0  0
 QK0  CONST_54  H26   C26  C27  C28  180.00   0.0  0
 QK0  CONST_55  H27   C27  C26  C25  180.00   0.0  0
 QK0  CONST_56  H29   C29  C30  C25  180.00   0.0  0
 QK0  CONST_59  S9    C8   N10  C12  180.00   0.0  0
 QK0  CONST_60  N7    C8   N10  C12    0.00   0.0  0
 QK0  CONST_62  HN10  N10  C8   N7   180.00   0.0  0
 QK0  CONST_63  C13   C12  N10  C8   180.00   0.0  0
 QK0  CONST_64  O14   C12  N10  C8     0.00   0.0  0
 QK0  Var_01    N21   S22  C25  C26   89.46  30.0  3
 QK0  Var_02    C25   S22  N21  C16   63.23  30.0  2
 QK0  Var_03    H13   C13  C12  O14   97.56  30.0  3

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
 QK0  plan-1  C15   0.020
 QK0  plan-1  C17   0.020
 QK0  plan-1  C1    0.020
 QK0  plan-1  C11   0.020
 QK0  plan-1  C19   0.020
 QK0  plan-1  N18   0.020
 QK0  plan-1  C16   0.020
 QK0  plan-1  N21   0.020
 QK0  plan-1  H15   0.020
 QK0  plan-1  H19   0.020
 QK0  plan-1  CL20  0.020
 QK0  plan-2  C26   0.020
 QK0  plan-2  C28   0.020
 QK0  plan-2  S22   0.020
 QK0  plan-2  C25   0.020
 QK0  plan-2  C27   0.020
 QK0  plan-2  C29   0.020
 QK0  plan-2  C30   0.020
 QK0  plan-2  H26   0.020
 QK0  plan-2  H27   0.020
 QK0  plan-2  H29   0.020
 QK0  plan-2  H30   0.020
 QK0  plan-2  F31   0.020
 QK0  plan-3  C4    0.020
 QK0  plan-3  C5    0.020
 QK0  plan-3  C6    0.020
 QK0  plan-3  C8    0.020
 QK0  plan-3  N10   0.020
 QK0  plan-3  N7    0.020
 QK0  plan-3  S9    0.020
 QK0  plan-3  C3    0.020
 QK0  plan-3  C2    0.020
 QK0  plan-3  C1    0.020
 QK0  plan-3  C11   0.020
 QK0  plan-3  H6    0.020
 QK0  plan-3  H3    0.020
 QK0  plan-3  H2    0.020
 QK0  plan-4  C8    0.020
 QK0  plan-4  C13   0.020
 QK0  plan-4  O14   0.020
 QK0  plan-4  N10   0.020
 QK0  plan-4  HN10  0.020
 QK0  plan-4  C12   0.020
 QK0  plan-5  C16   0.020
 QK0  plan-5  N21   0.020
 QK0  plan-5  S22   0.020
 QK0  plan-5  HN21  0.020

