# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 16:53:39 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](O)(O)=O
#
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
 K9T  K9T  '2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate'  ligand  58  35  .  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_K9T
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
 K9T  C10  C  CH3   0  -0.659   2.9646   1.0847   1.9926
 K9T  C17  C  CR6   0  -0.292   1.0141   0.1787  -0.3447
 K9T  C20  C  CR66  0  -0.031  -1.0423  -1.0651  -0.1420
 K9T  C21  C  CR6   0   0.543  -2.4697  -1.1985  -0.0542
 K9T  C24  C  CR6   0   0.356  -4.6662  -0.0901  -0.0809
 K9T  C01  C  CH3   0  -0.645   0.9100   2.5153   2.0744
 K9T  C05  C  CT    0  -0.285   2.2072   2.2252   1.3287
 K9T  C06  C  CH3   0  -0.644   3.0825   3.4732   1.2231
 K9T  S14  S  S     0   1.278   1.7722   1.7897  -0.4010
 K9T  O15  O  OS    0  -0.687   2.9934   1.7292  -1.2154
 K9T  O16  O  OS    0  -0.648   0.7513   2.7307  -0.8581
 K9T  C18  C  CR16  0  -0.273  -0.3558   0.1491  -0.2619
 K9T  N22  N  NH1   0  -0.771  -3.2631  -0.1158  -0.1694
 K9T  C25  C  CR16  0  -0.281  -5.3460  -0.7621   0.9490
 K9T  C27  C  CR16  0  -0.277  -6.7195  -0.6908   1.0512
 K9T  C29  C  CR56  0  -0.246  -7.4172   0.0738   0.1217
 K9T  S30  S  S2    0   0.220  -9.1155   0.3641  -0.0165
 K9T  C31  C  CR15  0  -0.217  -8.7902   1.3635  -1.3970
 K9T  N33  N  N     0  -0.380  -7.5590   1.4869  -1.7412
 K9T  C34  C  CR56  0   0.357  -6.7469   0.7651  -0.8973
 K9T  C35  C  CR16  0  -0.388  -5.3599   0.6744  -1.0017
 K9T  N37  N  N     0  -0.467  -3.0198  -2.3812   0.1323
 K9T  C38  C  CR16  0   0.058  -2.2060  -3.4391   0.2048
 K9T  N40  N  N     0  -0.464  -0.9054  -3.4654   0.1021
 K9T  C41  C  CR66  0   0.296  -0.3025  -2.2643  -0.0735
 K9T  C42  C  CR16  0  -0.470   1.0973  -2.2262  -0.1887
 K9T  C44  C  CR6   0   0.478   1.7636  -1.0326  -0.3499
 K9T  O45  O  O2    0  -0.455   3.0781  -0.9284  -0.5061
 K9T  C46  C  CH2   0  -0.220   3.9013  -2.0784  -0.3748
 K9T  C49  C  CH2   0  -0.208   5.2951  -1.6936  -0.7899
 K9T  O52  O  O2    0  -0.589   5.7763  -0.6519   0.0596
 K9T  P53  P  P     0   1.446   6.5371   0.6123  -0.5611
 K9T  O54  O  OH1   0  -0.735   6.5134   1.5029   0.7640
 K9T  O56  O  O     0  -0.706   7.8584   0.3551  -1.1667
 K9T  O58  O  OH1   0  -0.776   5.5607   1.2665  -1.6260
 K9T  H1   H  HCH3  0   0.248   2.3463   0.1967   2.1214
 K9T  H2   H  HCH3  0   0.260   3.8721   0.8133   1.4606
 K9T  H3   H  HCH3  0   0.268   3.2592   1.4204   2.9875
 K9T  H4   H  HCH3  0   0.264   1.1601   2.7476   3.1100
 K9T  H5   H  HCH3  0   0.259   0.3759   3.3684   1.6608
 K9T  H6   H  HCH3  0   0.250   0.2409   1.6541   2.0918
 K9T  H7   H  HCH3  0   0.251   4.0440   3.2590   0.7590
 K9T  H8   H  HCH3  0   0.255   2.5945   4.2795   0.6763
 K9T  H9   H  HCH3  0   0.266   3.2794   3.8330   2.2333
 K9T  H10  H  HCR6  0   0.294  -0.8957   1.0866  -0.2741
 K9T  H11  H  HNH1  0   0.427  -2.8457   0.7321  -0.5176
 K9T  H12  H  HCR6  0   0.278  -4.7919  -1.3322   1.6793
 K9T  H13  H  HCR6  0   0.280  -7.2323  -1.2099   1.8493
 K9T  H14  H  HCR5  0   0.308  -9.6091   1.8420  -1.9175
 K9T  H15  H  HCR6  0   0.281  -4.8424   1.1954  -1.7977
 K9T  H16  H  HCR6  0   0.260  -2.7009  -4.3926   0.3592
 K9T  H17  H  HCR6  0   0.300   1.6250  -3.1694  -0.1542
 K9T  H18  H  HCH2  0   0.258   3.8752  -2.4422   0.6567
 K9T  H19  H  HCH2  0   0.260   3.5691  -2.8863  -1.0332
 K9T  H20  H  HCH2  0   0.268   5.9412  -2.5669  -0.6911
 K9T  H21  H  HCH2  0   0.252   5.2973  -1.3965  -1.8414
 K9T  H22  H  HOH1  0   0.502   7.0929   2.2758   0.7268
 K9T  H23  H  HOH1  0   0.492   4.6210   1.4119  -1.3673

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
 K9T  O56  P53  double    1.476  0.020  1.476
 K9T  O54  P53  single    1.597  0.020  1.597
 K9T  P53  O58  single    1.586  0.020  1.586
 K9T  P53  O52  single    1.601  0.020  1.601
 K9T  O52  C49  single    1.428  0.020  1.428
 K9T  C49  C46  single    1.504  0.020  1.504
 K9T  C46  O45  single    1.420  0.020  1.420
 K9T  O45  C44  single    1.328  0.020  1.328
 K9T  C42  C44  aromatic  1.376  0.020  1.376
 K9T  C42  C41  aromatic  1.405  0.020  1.405
 K9T  C44  C17  aromatic  1.424  0.020  1.424
 K9T  O15  S14  double    1.469  0.020  1.469
 K9T  N40  C41  aromatic  1.355  0.020  1.355
 K9T  N40  C38  aromatic  1.305  0.020  1.305
 K9T  C41  C20  aromatic  1.411  0.020  1.411
 K9T  C06  C05  single    1.528  0.020  1.528
 K9T  C17  S14  single    1.781  0.020  1.781
 K9T  C17  C18  aromatic  1.373  0.020  1.373
 K9T  S14  C05  single    1.836  0.020  1.836
 K9T  S14  O16  double    1.462  0.020  1.462
 K9T  C38  N37  aromatic  1.337  0.020  1.337
 K9T  C05  C10  single    1.522  0.020  1.522
 K9T  C05  C01  single    1.524  0.020  1.524
 K9T  C20  C18  aromatic  1.400  0.020  1.400
 K9T  C20  C21  aromatic  1.436  0.020  1.436
 K9T  N37  C21  aromatic  1.318  0.020  1.318
 K9T  C21  N22  single    1.347  0.020  1.347
 K9T  N22  C24  single    1.406  0.020  1.406
 K9T  C25  C24  aromatic  1.405  0.020  1.405
 K9T  C25  C27  aromatic  1.379  0.020  1.379
 K9T  C24  C35  aromatic  1.383  0.020  1.383
 K9T  C27  C29  aromatic  1.391  0.020  1.391
 K9T  C35  C34  aromatic  1.394  0.020  1.394
 K9T  C29  C34  aromatic  1.402  0.020  1.402
 K9T  C29  S30  aromatic  1.728  0.020  1.728
 K9T  C34  N33  aromatic  1.376  0.020  1.376
 K9T  S30  C31  aromatic  1.735  0.020  1.735
 K9T  N33  C31  aromatic  1.284  0.020  1.284
 K9T  C10  H1   single    0.970  0.020  1.090
 K9T  C10  H2   single    0.970  0.020  1.090
 K9T  C10  H3   single    0.970  0.020  1.090
 K9T  C01  H4   single    0.970  0.020  1.090
 K9T  C01  H5   single    0.970  0.020  1.090
 K9T  C01  H6   single    0.970  0.020  1.090
 K9T  C06  H7   single    0.970  0.020  1.090
 K9T  C06  H8   single    0.970  0.020  1.090
 K9T  C06  H9   single    0.970  0.020  1.090
 K9T  C18  H10  single    0.930  0.020  1.080
 K9T  N22  H11  single    0.860  0.020  1.020
 K9T  C25  H12  single    0.930  0.020  1.080
 K9T  C27  H13  single    0.930  0.020  1.080
 K9T  C31  H14  single    0.930  0.020  1.080
 K9T  C35  H15  single    0.930  0.020  1.080
 K9T  C38  H16  single    0.930  0.020  1.080
 K9T  C42  H17  single    0.930  0.020  1.080
 K9T  C46  H18  single    0.970  0.020  1.090
 K9T  C46  H19  single    0.970  0.020  1.090
 K9T  C49  H20  single    0.970  0.020  1.090
 K9T  C49  H21  single    0.970  0.020  1.090
 K9T  O54  H22  single    0.850  0.020  0.980
 K9T  O58  H23  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
 K9T  H3   C10  H2   107.33  3.000
 K9T  H3   C10  H1   107.24  3.000
 K9T  H2   C10  H1   109.17  3.000
 K9T  H3   C10  C05  107.56  3.000
 K9T  H2   C10  C05  112.92  3.000
 K9T  H1   C10  C05  112.33  3.000
 K9T  C44  C17  C18  120.46  3.000
 K9T  C18  C17  S14  116.49  3.000
 K9T  C44  C17  S14  123.02  3.000
 K9T  C41  C20  C18  118.96  3.000
 K9T  C18  C20  C21  124.97  3.000
 K9T  C41  C20  C21  116.06  3.000
 K9T  N37  C21  N22  119.19  3.000
 K9T  N22  C21  C20  120.36  3.000
 K9T  N37  C21  C20  120.45  3.000
 K9T  C35  C24  C25  120.64  3.000
 K9T  C35  C24  N22  117.94  3.000
 K9T  C25  C24  N22  121.34  3.000
 K9T  H6   C01  H5   108.91  3.000
 K9T  H6   C01  H4   107.08  3.000
 K9T  H5   C01  H4   107.85  3.000
 K9T  H6   C01  C05  112.31  3.000
 K9T  H5   C01  C05  112.40  3.000
 K9T  H4   C01  C05  108.05  3.000
 K9T  S14  C05  C06  105.32  3.000
 K9T  S14  C05  C01  107.72  3.000
 K9T  C06  C05  C01  111.46  3.000
 K9T  C01  C05  C10  110.66  3.000
 K9T  S14  C05  C10  110.56  3.000
 K9T  C06  C05  C10  110.93  3.000
 K9T  H9   C06  H8   107.55  3.000
 K9T  H9   C06  H7   107.47  3.000
 K9T  H8   C06  H7   109.10  3.000
 K9T  H9   C06  C05  108.00  3.000
 K9T  H8   C06  C05  112.49  3.000
 K9T  H7   C06  C05  112.00  3.000
 K9T  O16  S14  O15  115.71  3.000
 K9T  O16  S14  C05  107.90  3.000
 K9T  O15  S14  C05  109.58  3.000
 K9T  O16  S14  C17  107.15  3.000
 K9T  C05  S14  C17  106.59  3.000
 K9T  O15  S14  C17  109.52  3.000
 K9T  H10  C18  C20  120.51  3.000
 K9T  H10  C18  C17  118.60  3.000
 K9T  C20  C18  C17  120.88  3.000
 K9T  H11  N22  C24  114.83  3.000
 K9T  H11  N22  C21  117.52  3.000
 K9T  C24  N22  C21  126.65  3.000
 K9T  H12  C25  C27  119.23  3.000
 K9T  H12  C25  C24  120.01  3.000
 K9T  C27  C25  C24  120.76  3.000
 K9T  H13  C27  C29  121.28  3.000
 K9T  H13  C27  C25  120.14  3.000
 K9T  C29  C27  C25  118.58  3.000
 K9T  C34  C29  S30  109.20  3.000
 K9T  S30  C29  C27  129.67  3.000
 K9T  C34  C29  C27  121.12  3.000
 K9T  C31  S30  C29   88.63  3.000
 K9T  H14  C31  N33  123.66  3.000
 K9T  H14  C31  S30  119.71  3.000
 K9T  N33  C31  S30  116.63  3.000
 K9T  C34  N33  C31  110.55  3.000
 K9T  C35  C34  N33  125.14  3.000
 K9T  N33  C34  C29  114.98  3.000
 K9T  C35  C34  C29  119.87  3.000
 K9T  H15  C35  C34  119.95  3.000
 K9T  H15  C35  C24  121.03  3.000
 K9T  C34  C35  C24  119.02  3.000
 K9T  C38  N37  C21  117.64  3.000
 K9T  H16  C38  N40  116.61  3.000
 K9T  H16  C38  N37  115.18  3.000
 K9T  N40  C38  N37  128.21  3.000
 K9T  C41  N40  C38  115.83  3.000
 K9T  C42  C41  N40  118.54  3.000
 K9T  N40  C41  C20  121.76  3.000
 K9T  C42  C41  C20  119.70  3.000
 K9T  H17  C42  C44  121.60  3.000
 K9T  H17  C42  C41  117.38  3.000
 K9T  C44  C42  C41  121.02  3.000
 K9T  O45  C44  C42  124.12  3.000
 K9T  C42  C44  C17  118.84  3.000
 K9T  O45  C44  C17  117.04  3.000
 K9T  C46  O45  C44  119.96  3.000
 K9T  H19  C46  H18  108.34  3.000
 K9T  H19  C46  C49  107.71  3.000
 K9T  H18  C46  C49  111.55  3.000
 K9T  H19  C46  O45  111.49  3.000
 K9T  H18  C46  O45  110.03  3.000
 K9T  C49  C46  O45  107.72  3.000
 K9T  H21  C49  H20  107.68  3.000
 K9T  H21  C49  O52  111.93  3.000
 K9T  H20  C49  O52  109.31  3.000
 K9T  H21  C49  C46  109.68  3.000
 K9T  H20  C49  C46  108.60  3.000
 K9T  O52  C49  C46  109.56  3.000
 K9T  P53  O52  C49  120.38  3.000
 K9T  O58  P53  O56  110.33  3.000
 K9T  O58  P53  O54  108.54  3.000
 K9T  O56  P53  O54  116.80  3.000
 K9T  O58  P53  O52  107.07  3.000
 K9T  O54  P53  O52   96.41  3.000
 K9T  O56  P53  O52  116.55  3.000
 K9T  H22  O54  P53  113.90  3.000
 K9T  H23  O58  P53  118.14  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
 K9T  CONST_01  C41  C42  C44  C17     0.00   0.0  0
 K9T  CONST_02  C41  C20  C18  C17     0.00   0.0  0
 K9T  CONST_03  C21  C20  C18  C17   180.00   0.0  0
 K9T  CONST_04  C44  C42  C41  C20     0.00   0.0  0
 K9T  CONST_05  C38  N40  C41  C20     0.00   0.0  0
 K9T  CONST_06  C44  C17  C18  C20     0.00   0.0  0
 K9T  CONST_07  C38  N37  C21  C20     0.00   0.0  0
 K9T  CONST_08  C42  C41  C20  C21   180.00   0.0  0
 K9T  CONST_09  N40  C41  C20  C21     0.00   0.0  0
 K9T  CONST_10  N40  C38  N37  C21     0.00   0.0  0
 K9T  CONST_11  C29  C27  C25  C24     0.00   0.0  0
 K9T  CONST_12  C29  C34  C35  C24     0.00   0.0  0
 K9T  CONST_13  N33  C34  C35  C24   180.00   0.0  0
 K9T  CONST_14  C42  C44  C17  C18     0.00   0.0  0
 K9T  CONST_15  C42  C41  C20  C18     0.00   0.0  0
 K9T  CONST_16  N40  C41  C20  C18   180.00   0.0  0
 K9T  CONST_17  N37  C21  C20  C18   180.00   0.0  0
 K9T  CONST_18  C34  C35  C24  C25     0.00   0.0  0
 K9T  CONST_19  C34  C29  C27  C25     0.00   0.0  0
 K9T  CONST_20  S30  C29  C27  C25   180.00   0.0  0
 K9T  CONST_21  C35  C24  C25  C27     0.00   0.0  0
 K9T  CONST_22  C35  C34  C29  C27     0.00   0.0  0
 K9T  CONST_23  N33  C34  C29  C27   180.00   0.0  0
 K9T  CONST_24  C31  S30  C29  C27   180.00   0.0  0
 K9T  CONST_25  C31  N33  C34  C29     0.00   0.0  0
 K9T  CONST_26  N33  C31  S30  C29     0.00   0.0  0
 K9T  CONST_27  C35  C34  C29  S30   180.00   0.0  0
 K9T  CONST_28  N33  C34  C29  S30     0.00   0.0  0
 K9T  CONST_29  C34  N33  C31  S30     0.00   0.0  0
 K9T  CONST_30  C34  C29  S30  C31     0.00   0.0  0
 K9T  CONST_31  C35  C34  N33  C31   180.00   0.0  0
 K9T  CONST_32  C41  N40  C38  N37     0.00   0.0  0
 K9T  CONST_33  C41  C20  C21  N37     0.00   0.0  0
 K9T  CONST_34  C42  C41  N40  C38   180.00   0.0  0
 K9T  CONST_35  C44  C42  C41  N40   180.00   0.0  0
 K9T  CONST_36  S14  C17  C18  C20   180.00   0.0  0
 K9T  CONST_37  C42  C44  C17  S14   180.00   0.0  0
 K9T  CONST_38  O45  C44  C17  C18   180.00   0.0  0
 K9T  CONST_39  N22  C21  C20  C18     0.00   0.0  0
 K9T  CONST_40  C41  C20  C21  N22   180.00   0.0  0
 K9T  CONST_41  C38  N37  C21  N22   180.00   0.0  0
 K9T  CONST_42  C27  C25  C24  N22   180.00   0.0  0
 K9T  CONST_43  C34  C35  C24  N22   180.00   0.0  0
 K9T  CONST_44  O45  C44  C42  C41   180.00   0.0  0
 K9T  CONST_45  H17  C42  C44  C17   180.00   0.0  0
 K9T  CONST_46  H10  C18  C20  C21     0.00   0.0  0
 K9T  CONST_47  H16  C38  N37  C21   180.00   0.0  0
 K9T  CONST_48  H13  C27  C25  C24   180.00   0.0  0
 K9T  CONST_49  H15  C35  C24  C25   180.00   0.0  0
 K9T  CONST_50  H12  C25  C27  C29   180.00   0.0  0
 K9T  CONST_51  H14  C31  S30  C29   180.00   0.0  0
 K9T  Var_01    C24  N22  C21  C20  -178.78  30.0  2
 K9T  Var_02    C25  C24  N22  C21    46.39  30.0  2
 K9T  Var_03    C44  C17  S14  C05   -84.64  30.0  2
 K9T  Var_04    C17  S14  C05  C10    49.72  30.0  2
 K9T  Var_05    C49  C46  O45  C44   172.25  30.0  1
 K9T  Var_06    O52  C49  C46  O45    60.47  30.0  2
 K9T  Var_07    O56  P53  O52  C49   -67.48  30.0  3
 K9T  Var_08    H7   C06  C05  C10    51.85  30.0  3
 K9T  Var_09    H4   C01  C05  C10    57.48  30.0  3
 K9T  Var_10    H1   C10  C05  C01    53.09  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
 K9T  plan-1  C24  0.020
 K9T  plan-1  N22  0.020
 K9T  plan-1  C25  0.020
 K9T  plan-1  C27  0.020
 K9T  plan-1  C29  0.020
 K9T  plan-1  S30  0.020
 K9T  plan-1  C31  0.020
 K9T  plan-1  N33  0.020
 K9T  plan-1  C34  0.020
 K9T  plan-1  C35  0.020
 K9T  plan-1  H12  0.020
 K9T  plan-1  H13  0.020
 K9T  plan-1  H14  0.020
 K9T  plan-1  H15  0.020
 K9T  plan-2  C17  0.020
 K9T  plan-2  C20  0.020
 K9T  plan-2  C21  0.020
 K9T  plan-2  S14  0.020
 K9T  plan-2  C18  0.020
 K9T  plan-2  N22  0.020
 K9T  plan-2  N37  0.020
 K9T  plan-2  C38  0.020
 K9T  plan-2  N40  0.020
 K9T  plan-2  C41  0.020
 K9T  plan-2  C42  0.020
 K9T  plan-2  C44  0.020
 K9T  plan-2  O45  0.020
 K9T  plan-2  H10  0.020
 K9T  plan-2  H16  0.020
 K9T  plan-2  H17  0.020

