# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 06:23:06 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
#
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
 KA2  KA2  2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol  ligand  53  31  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KA2
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
 KA2  C1   C  CH3   0  -0.652   4.2281   1.4572   1.7888
 KA2  C2   C  CT    0  -0.276   3.3123   2.4349   1.0676
 KA2  C3   C  CH3   0  -0.645   2.0322   2.6606   1.8633
 KA2  C4   C  CH3   0  -0.647   4.0296   3.7565   0.7936
 KA2  S5   S  S     0   1.240   2.8602   1.7854  -0.5875
 KA2  O6   O  OS    0  -0.669   1.7801   2.6318  -1.1047
 KA2  O7   O  OS    0  -0.654   4.0602   1.6602  -1.4086
 KA2  C8   C  CR6   0  -0.292   2.1412   0.1693  -0.3267
 KA2  C9   C  CR16  0  -0.272   0.7731   0.1049  -0.2532
 KA2  C10  C  CR66  0  -0.033   0.1159  -1.1191  -0.0715
 KA2  C11  C  CR6   0   0.542  -1.3070  -1.2840   0.0274
 KA2  N12  N  NH1   0  -0.774  -2.1229  -0.2177  -0.0964
 KA2  C13  C  CR6   0   0.364  -3.5231  -0.1945   0.0101
 KA2  C14  C  CR16  0  -0.284  -4.2029  -0.9192   1.0044
 KA2  C15  C  CR16  0  -0.276  -5.5749  -0.8379   1.1232
 KA2  C16  C  CR56  0  -0.247  -6.2729  -0.0120   0.2487
 KA2  S17  S  S2    0   0.219  -7.9684   0.3097   0.1478
 KA2  C18  C  CR15  0  -0.217  -7.6429   1.3864  -1.1731
 KA2  N19  N  N     0  -0.380  -6.4138   1.5136  -1.5232
 KA2  C20  C  CR56  0   0.359  -5.6032   0.7307  -0.7337
 KA2  C21  C  CR16  0  -0.398  -4.2189   0.6308  -0.8568
 KA2  N22  N  N     0  -0.471  -1.8300  -2.4751   0.2350
 KA2  C23  C  CR16  0   0.055  -0.9908  -3.5123   0.3285
 KA2  N24  N  N     0  -0.464   0.3100  -3.5085   0.2370
 KA2  C25  C  CR66  0   0.294   0.8859  -2.2964   0.0362
 KA2  C26  C  CR16  0  -0.476   2.2851  -2.2248  -0.0586
 KA2  C27  C  CR6   0   0.470   2.9243  -1.0172  -0.2423
 KA2  O28  O  O2    0  -0.440   4.2374  -0.8778  -0.3383
 KA2  C29  C  CH2   0  -0.221   5.0798  -2.0172  -0.2254
 KA2  C30  C  CH2   0  -0.171   6.5064  -1.5710  -0.4030
 KA2  O31  O  OH1   0  -0.658   6.8852  -0.7576   0.6798
 KA2  H1   H  HCH3  0   0.255   4.5433   1.9263   2.7222
 KA2  H2   H  HCH3  0   0.242   3.7114   0.5353   2.0549
 KA2  H3   H  HCH3  0   0.266   5.1203   1.2049   1.2207
 KA2  H4   H  HCH3  0   0.258   2.3035   3.0743   2.8355
 KA2  H5   H  HCH3  0   0.254   1.3590   3.3647   1.3776
 KA2  H6   H  HCH3  0   0.248   1.4953   1.7299   2.0502
 KA2  H7   H  HCH3  0   0.254   4.9616   3.6111   0.2491
 KA2  H8   H  HCH3  0   0.251   3.4046   4.4595   0.2433
 KA2  H9   H  HCH3  0   0.259   4.2772   4.2142   1.7519
 KA2  H10  H  HCR6  0   0.287   0.2131   1.0273  -0.3307
 KA2  H11  H  HNH1  0   0.428  -1.7171   0.6350  -0.4456
 KA2  H12  H  HCR6  0   0.279  -3.6508  -1.5381   1.6944
 KA2  H13  H  HCR6  0   0.280  -6.0856  -1.3984   1.8943
 KA2  H14  H  HCR5  0   0.308  -8.4602   1.9086  -1.6524
 KA2  H15  H  HCR6  0   0.281  -3.7044   1.1945  -1.6254
 KA2  H16  H  HCR6  0   0.258  -1.4640  -4.4745   0.4960
 KA2  H17  H  HCR6  0   0.297   2.8390  -3.1498   0.0183
 KA2  H18  H  HCH2  0   0.242   4.9410  -2.4983   0.7486
 KA2  H19  H  HCH2  0   0.245   4.8409  -2.7488  -1.0034
 KA2  H20  H  HCH2  0   0.212   7.1168  -2.4805  -0.4674
 KA2  H21  H  HCH2  0   0.213   6.6036  -1.0525  -1.3645
 KA2  H22  H  HOH1  0   0.459   7.7672  -0.4177   0.5051

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
 KA2  C30  O31  single    1.406  0.020  1.406
 KA2  C30  C29  single    1.505  0.020  1.505
 KA2  C29  O28  single    1.422  0.020  1.422
 KA2  O28  C27  single    1.324  0.020  1.324
 KA2  C26  C27  aromatic  1.379  0.020  1.379
 KA2  C26  C25  aromatic  1.404  0.020  1.404
 KA2  C27  C8   aromatic  1.424  0.020  1.424
 KA2  O7   S5   double    1.459  0.020  1.459
 KA2  N24  C25  aromatic  1.357  0.020  1.357
 KA2  N24  C23  aromatic  1.304  0.020  1.304
 KA2  C25  C10  aromatic  1.411  0.020  1.411
 KA2  C1   C2   single    1.521  0.020  1.521
 KA2  C8   S5   single    1.788  0.020  1.788
 KA2  C8   C9   aromatic  1.372  0.020  1.372
 KA2  S5   C2   single    1.835  0.020  1.835
 KA2  S5   O6   double    1.466  0.020  1.466
 KA2  C23  N22  aromatic  1.337  0.020  1.337
 KA2  C2   C4   single    1.528  0.020  1.528
 KA2  C2   C3   single    1.524  0.020  1.524
 KA2  C10  C9   aromatic  1.401  0.020  1.401
 KA2  C10  C11  aromatic  1.436  0.020  1.436
 KA2  N22  C11  aromatic  1.317  0.020  1.317
 KA2  C11  N12  single    1.348  0.020  1.348
 KA2  N12  C13  single    1.404  0.020  1.404
 KA2  C14  C13  aromatic  1.406  0.020  1.406
 KA2  C14  C15  aromatic  1.380  0.020  1.380
 KA2  C13  C21  aromatic  1.384  0.020  1.384
 KA2  C15  C16  aromatic  1.391  0.020  1.391
 KA2  C21  C20  aromatic  1.393  0.020  1.393
 KA2  C16  C20  aromatic  1.402  0.020  1.402
 KA2  C16  S17  aromatic  1.729  0.020  1.729
 KA2  C20  N19  aromatic  1.376  0.020  1.376
 KA2  S17  C18  aromatic  1.735  0.020  1.735
 KA2  N19  C18  aromatic  1.284  0.020  1.284
 KA2  C1   H1   single    0.970  0.020  1.090
 KA2  C1   H2   single    0.970  0.020  1.090
 KA2  C1   H3   single    0.970  0.020  1.090
 KA2  C3   H4   single    0.970  0.020  1.090
 KA2  C3   H5   single    0.970  0.020  1.090
 KA2  C3   H6   single    0.970  0.020  1.090
 KA2  C4   H7   single    0.970  0.020  1.090
 KA2  C4   H8   single    0.970  0.020  1.090
 KA2  C4   H9   single    0.970  0.020  1.090
 KA2  C9   H10  single    0.930  0.020  1.080
 KA2  N12  H11  single    0.860  0.020  1.020
 KA2  C14  H12  single    0.930  0.020  1.080
 KA2  C15  H13  single    0.930  0.020  1.080
 KA2  C18  H14  single    0.930  0.020  1.080
 KA2  C21  H15  single    0.930  0.020  1.080
 KA2  C23  H16  single    0.930  0.020  1.080
 KA2  C26  H17  single    0.930  0.020  1.080
 KA2  C29  H18  single    0.970  0.020  1.090
 KA2  C29  H19  single    0.970  0.020  1.090
 KA2  C30  H20  single    0.970  0.020  1.090
 KA2  C30  H21  single    0.970  0.020  1.090
 KA2  O31  H22  single    0.850  0.020  0.980

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
 KA2  H3   C1   H2   108.68  3.000
 KA2  H3   C1   H1   108.04  3.000
 KA2  H2   C1   H1   106.97  3.000
 KA2  H3   C1   C2   113.28  3.000
 KA2  H2   C1   C2   111.96  3.000
 KA2  H1   C1   C2   107.64  3.000
 KA2  S5   C2   C4   105.07  3.000
 KA2  C4   C2   C3   111.08  3.000
 KA2  S5   C2   C3   108.45  3.000
 KA2  C3   C2   C1   110.68  3.000
 KA2  C4   C2   C1   110.99  3.000
 KA2  S5   C2   C1   110.39  3.000
 KA2  H6   C3   H5   108.91  3.000
 KA2  H6   C3   H4   107.06  3.000
 KA2  H5   C3   H4   107.83  3.000
 KA2  H6   C3   C2   112.12  3.000
 KA2  H5   C3   C2   112.47  3.000
 KA2  H4   C3   C2   108.21  3.000
 KA2  H9   C4   H8   107.65  3.000
 KA2  H9   C4   H7   107.52  3.000
 KA2  H8   C4   H7   108.93  3.000
 KA2  H9   C4   C2   108.17  3.000
 KA2  H8   C4   C2   112.29  3.000
 KA2  H7   C4   C2   112.07  3.000
 KA2  C8   S5   O7   109.58  3.000
 KA2  C8   S5   O6   106.08  3.000
 KA2  O7   S5   O6   117.18  3.000
 KA2  O6   S5   C2   107.18  3.000
 KA2  C8   S5   C2   106.71  3.000
 KA2  O7   S5   C2   109.59  3.000
 KA2  C27  C8   C9   120.41  3.000
 KA2  C9   C8   S5   116.83  3.000
 KA2  C27  C8   S5   122.72  3.000
 KA2  H10  C9   C10  120.75  3.000
 KA2  H10  C9   C8   118.19  3.000
 KA2  C10  C9   C8   121.06  3.000
 KA2  C25  C10  C11  116.09  3.000
 KA2  C11  C10  C9   125.04  3.000
 KA2  C25  C10  C9   118.87  3.000
 KA2  N22  C11  N12  119.29  3.000
 KA2  N12  C11  C10  120.17  3.000
 KA2  N22  C11  C10  120.54  3.000
 KA2  H11  N12  C13  114.47  3.000
 KA2  H11  N12  C11  117.23  3.000
 KA2  C13  N12  C11  127.55  3.000
 KA2  C21  C13  C14  120.48  3.000
 KA2  C21  C13  N12  117.61  3.000
 KA2  C14  C13  N12  121.82  3.000
 KA2  H12  C14  C15  119.18  3.000
 KA2  H12  C14  C13  120.05  3.000
 KA2  C15  C14  C13  120.77  3.000
 KA2  H13  C15  C16  121.27  3.000
 KA2  H13  C15  C14  120.04  3.000
 KA2  C16  C15  C14  118.68  3.000
 KA2  C20  C16  S17  109.21  3.000
 KA2  S17  C16  C15  129.75  3.000
 KA2  C20  C16  C15  121.03  3.000
 KA2  C18  S17  C16   88.62  3.000
 KA2  H14  C18  N19  123.67  3.000
 KA2  H14  C18  S17  119.68  3.000
 KA2  N19  C18  S17  116.65  3.000
 KA2  C20  N19  C18  110.55  3.000
 KA2  C21  C20  N19  125.12  3.000
 KA2  N19  C20  C16  114.97  3.000
 KA2  C21  C20  C16  119.91  3.000
 KA2  H15  C21  C20  119.82  3.000
 KA2  H15  C21  C13  121.05  3.000
 KA2  C20  C21  C13  119.12  3.000
 KA2  C23  N22  C11  117.59  3.000
 KA2  H16  C23  N24  116.64  3.000
 KA2  H16  C23  N22  115.13  3.000
 KA2  N24  C23  N22  128.22  3.000
 KA2  C25  N24  C23  115.87  3.000
 KA2  C26  C25  N24  118.59  3.000
 KA2  N24  C25  C10  121.67  3.000
 KA2  C26  C25  C10  119.74  3.000
 KA2  H17  C26  C27  121.43  3.000
 KA2  H17  C26  C25  117.53  3.000
 KA2  C27  C26  C25  121.04  3.000
 KA2  O28  C27  C26  124.17  3.000
 KA2  C26  C27  C8   118.86  3.000
 KA2  O28  C27  C8   116.96  3.000
 KA2  C29  O28  C27  119.84  3.000
 KA2  H19  C29  H18  108.12  3.000
 KA2  H19  C29  C30  108.74  3.000
 KA2  H18  C29  C30  110.81  3.000
 KA2  H19  C29  O28  110.49  3.000
 KA2  H18  C29  O28  110.34  3.000
 KA2  C30  C29  O28  108.34  3.000
 KA2  H21  C30  H20  106.93  3.000
 KA2  H21  C30  O31  112.19  3.000
 KA2  H20  C30  O31  112.01  3.000
 KA2  H21  C30  C29  109.12  3.000
 KA2  H20  C30  C29  106.76  3.000
 KA2  O31  C30  C29  109.63  3.000
 KA2  H22  O31  C30  108.16  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
 KA2  CONST_01  C25  C26  C27  C8      0.00   0.0  0
 KA2  CONST_02  C25  C10  C9   C8      0.00   0.0  0
 KA2  CONST_03  C11  C10  C9   C8    180.00   0.0  0
 KA2  CONST_04  C26  C27  C8   C9      0.00   0.0  0
 KA2  CONST_05  C26  C25  C10  C9      0.00   0.0  0
 KA2  CONST_06  N24  C25  C10  C9    180.00   0.0  0
 KA2  CONST_07  N22  C11  C10  C9    180.00   0.0  0
 KA2  CONST_08  C27  C26  C25  C10     0.00   0.0  0
 KA2  CONST_09  C23  N24  C25  C10     0.00   0.0  0
 KA2  CONST_10  C27  C8   C9   C10     0.00   0.0  0
 KA2  CONST_11  C23  N22  C11  C10     0.00   0.0  0
 KA2  CONST_12  C26  C25  C10  C11   180.00   0.0  0
 KA2  CONST_13  N24  C25  C10  C11     0.00   0.0  0
 KA2  CONST_14  N24  C23  N22  C11     0.00   0.0  0
 KA2  CONST_15  C16  C15  C14  C13     0.00   0.0  0
 KA2  CONST_16  C16  C20  C21  C13     0.00   0.0  0
 KA2  CONST_17  N19  C20  C21  C13   180.00   0.0  0
 KA2  CONST_18  C20  C21  C13  C14     0.00   0.0  0
 KA2  CONST_19  C20  C16  C15  C14     0.00   0.0  0
 KA2  CONST_20  S17  C16  C15  C14   180.00   0.0  0
 KA2  CONST_21  C21  C13  C14  C15     0.00   0.0  0
 KA2  CONST_22  C21  C20  C16  C15     0.00   0.0  0
 KA2  CONST_23  N19  C20  C16  C15   180.00   0.0  0
 KA2  CONST_24  C18  S17  C16  C15   180.00   0.0  0
 KA2  CONST_25  C18  N19  C20  C16     0.00   0.0  0
 KA2  CONST_26  N19  C18  S17  C16     0.00   0.0  0
 KA2  CONST_27  C21  C20  C16  S17   180.00   0.0  0
 KA2  CONST_28  N19  C20  C16  S17     0.00   0.0  0
 KA2  CONST_29  C20  N19  C18  S17     0.00   0.0  0
 KA2  CONST_30  C20  C16  S17  C18     0.00   0.0  0
 KA2  CONST_31  C21  C20  N19  C18   180.00   0.0  0
 KA2  CONST_32  C25  N24  C23  N22     0.00   0.0  0
 KA2  CONST_33  C25  C10  C11  N22     0.00   0.0  0
 KA2  CONST_34  C26  C25  N24  C23   180.00   0.0  0
 KA2  CONST_35  C27  C26  C25  N24   180.00   0.0  0
 KA2  CONST_36  C26  C27  C8   S5    180.00   0.0  0
 KA2  CONST_37  C10  C9   C8   S5    180.00   0.0  0
 KA2  CONST_38  O28  C27  C8   C9    180.00   0.0  0
 KA2  CONST_39  N12  C11  C10  C9      0.00   0.0  0
 KA2  CONST_40  C25  C10  C11  N12   180.00   0.0  0
 KA2  CONST_41  C23  N22  C11  N12   180.00   0.0  0
 KA2  CONST_42  C15  C14  C13  N12   180.00   0.0  0
 KA2  CONST_43  C20  C21  C13  N12   180.00   0.0  0
 KA2  CONST_44  O28  C27  C26  C25   180.00   0.0  0
 KA2  CONST_45  H17  C26  C27  C8    180.00   0.0  0
 KA2  CONST_46  H10  C9   C10  C11     0.00   0.0  0
 KA2  CONST_47  H16  C23  N22  C11   180.00   0.0  0
 KA2  CONST_48  H13  C15  C14  C13   180.00   0.0  0
 KA2  CONST_49  H15  C21  C13  C14   180.00   0.0  0
 KA2  CONST_50  H12  C14  C15  C16   180.00   0.0  0
 KA2  CONST_51  H14  C18  S17  C16   180.00   0.0  0
 KA2  Var_01    C13  N12  C11  C10  -178.07  30.0  2
 KA2  Var_02    C14  C13  N12  C11    41.92  30.0  2
 KA2  Var_03    C27  C8   S5   C2    -86.48  30.0  2
 KA2  Var_04    C8   S5   C2   C1     55.52  30.0  2
 KA2  Var_05    C30  C29  O28  C27   178.75  30.0  1
 KA2  Var_06    O31  C30  C29  O28    67.05  30.0  2
 KA2  Var_07    H7   C4   C2   C1     54.82  30.0  3
 KA2  Var_08    H4   C3   C2   C1     60.41  30.0  3
 KA2  Var_09    H1   C1   C2   C3    -65.15  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
 KA2  plan-1  N12  0.020
 KA2  plan-1  C13  0.020
 KA2  plan-1  C14  0.020
 KA2  plan-1  C15  0.020
 KA2  plan-1  C16  0.020
 KA2  plan-1  S17  0.020
 KA2  plan-1  C18  0.020
 KA2  plan-1  N19  0.020
 KA2  plan-1  C20  0.020
 KA2  plan-1  C21  0.020
 KA2  plan-1  H12  0.020
 KA2  plan-1  H13  0.020
 KA2  plan-1  H14  0.020
 KA2  plan-1  H15  0.020
 KA2  plan-2  S5   0.020
 KA2  plan-2  C8   0.020
 KA2  plan-2  C9   0.020
 KA2  plan-2  C10  0.020
 KA2  plan-2  C11  0.020
 KA2  plan-2  N12  0.020
 KA2  plan-2  N22  0.020
 KA2  plan-2  C23  0.020
 KA2  plan-2  N24  0.020
 KA2  plan-2  C25  0.020
 KA2  plan-2  C26  0.020
 KA2  plan-2  C27  0.020
 KA2  plan-2  O28  0.020
 KA2  plan-2  H10  0.020
 KA2  plan-2  H16  0.020
 KA2  plan-2  H17  0.020

