# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 15:15:40 2022
#   Inital geometry file: a 140 line input string
#   Ligand name: N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4c(F)cccc4F)c3F
#
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
 P06  P06  N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide  ligand  55  35  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_P06
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
 P06  C1   C  CR6   0   0.545   0.0544  -3.7153  -0.6823
 P06  C2   C  CR6   0   0.280   1.8014  -2.3894  -0.0860
 P06  N3   N  N     0  -0.469   0.6058  -2.5025  -0.6425
 P06  C4   C  CR16  0  -0.398   2.4565  -3.4957   0.4580
 P06  N6   N  N     0  -0.454   0.5916  -4.8358  -0.1825
 P06  C7   C  CR16  0  -0.025   1.7810  -4.7003   0.3794
 P06  N9   N  NH2   0  -0.831  -1.1355  -3.8234  -1.3010
 P06  C12  C  CR5   0  -0.341   2.3997  -1.0561  -0.0622
 P06  S13  S  S2    0   0.254   3.8650  -0.7542   0.7966
 P06  C14  C  CR5   0   0.117   3.7804   0.9110   0.3681
 P06  N15  N  N     0  -0.379   2.7484   1.2068  -0.3573
 P06  C16  C  CR5   0   0.376   1.9653   0.1238  -0.6140
 P06  C17  C  CT    0  -0.189   4.8060   1.9213   0.8167
 P06  C18  C  CH3   0  -0.669   5.9387   1.2530   1.5946
 P06  C22  C  CH3   0  -0.629   5.3768   2.6131  -0.4258
 P06  C26  C  CH3   0  -0.624   4.0965   2.9457   1.7113
 P06  C30  C  CR6   0  -0.161   0.7654   0.3316  -1.4449
 P06  C31  C  CR6   0   0.094  -1.3801   1.4403  -1.7415
 P06  C32  C  CR6   0   0.560  -0.2373   1.1702  -0.9969
 P06  C33  C  CR16  0  -0.259  -1.5139   0.8418  -2.9865
 P06  C35  C  CR16  0  -0.230   0.6026  -0.2625  -2.6919
 P06  C37  C  CR16  0  -0.270  -0.5245  -0.0100  -3.4559
 P06  F39  F  F     0  -0.293  -0.1145   1.7458   0.2051
 P06  N40  N  NC1   0  -0.798  -2.3896   2.2910  -1.2307
 P06  S42  S  S     0   1.382  -3.7291   1.5722  -0.5611
 P06  C43  C  CR6   0  -0.609  -3.0721   0.4724   0.6765
 P06  C44  C  CR16  0  -0.418  -2.0227   0.2092   2.8525
 P06  C46  C  CR6   0   0.637  -2.5575   0.9991   1.8611
 P06  C47  C  CR16  0  -0.206  -1.9832  -1.1631   2.6555
 P06  C49  C  CR6   0   0.628  -3.0009  -0.9098   0.5172
 P06  C50  C  CR16  0  -0.408  -2.4658  -1.7309   1.4891
 P06  F52  F  F     0  -0.285  -3.4461  -1.4790  -0.5979
 P06  F53  F  F     0  -0.288  -2.5626   2.3197   2.0287
 P06  O54  O  OS    0  -0.633  -4.4765   2.6289   0.0861
 P06  O55  O  OS    0  -0.617  -4.3560   0.7759  -1.5904
 P06  H1   H  HCR6  0   0.268   3.4321  -3.4420   0.9194
 P06  H2   H  HCR6  0   0.273   2.2266  -5.6001   0.7895
 P06  H3   H  HNH2  0   0.391  -1.6261  -2.9894  -1.5684
 P06  H4   H  HNH2  0   0.398  -1.6583  -4.6786  -1.2339
 P06  H5   H  HCH3  0   0.241   6.4656   0.5131   0.9887
 P06  H6   H  HCH3  0   0.253   6.6688   2.0041   1.8971
 P06  H7   H  HCH3  0   0.238   5.5812   0.7644   2.5039
 P06  H8   H  HCH3  0   0.239   4.5938   3.1041  -1.0028
 P06  H9   H  HCH3  0   0.236   6.1041   3.3697  -0.1274
 P06  H10  H  HCH3  0   0.234   5.8836   1.8992  -1.0771
 P06  H11  H  HCH3  0   0.233   3.6918   2.4724   2.6073
 P06  H12  H  HCH3  0   0.236   4.8008   3.7172   2.0266
 P06  H13  H  HCH3  0   0.238   3.2762   3.4304   1.1824
 P06  H14  H  HCR6  0   0.280  -2.3875   1.0540  -3.5868
 P06  H15  H  HCR6  0   0.266   1.3724  -0.9240  -3.0654
 P06  H16  H  HCR6  0   0.268  -0.6315  -0.4700  -4.4285
 P06  H17  H  HNC1  0   0.425  -2.0732   3.0961  -0.6994
 P06  H18  H  HCR6  0   0.302  -1.6346   0.6613   3.7547
 P06  H19  H  HCR6  0   0.296  -1.5626  -1.7979   3.4227
 P06  H20  H  HCR6  0   0.294  -2.4257  -2.7988   1.3242

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
 P06  C47  C50  aromatic  1.384  0.020  1.384
 P06  C47  C44  aromatic  1.387  0.020  1.387
 P06  C50  C49  aromatic  1.380  0.020  1.380
 P06  C44  C46  aromatic  1.376  0.020  1.376
 P06  C49  F52  single    1.329  0.020  1.329
 P06  C49  C43  aromatic  1.393  0.020  1.393
 P06  C46  C43  aromatic  1.395  0.020  1.395
 P06  C46  F53  single    1.331  0.020  1.331
 P06  C43  S42  single    1.781  0.020  1.781
 P06  C7   N6   aromatic  1.322  0.020  1.322
 P06  C7   C4   aromatic  1.383  0.020  1.383
 P06  N6   C1   aromatic  1.339  0.020  1.339
 P06  C4   C2   aromatic  1.396  0.020  1.396
 P06  S42  O55  double    1.445  0.020  1.445
 P06  S42  N40  single    1.661  0.020  1.661
 P06  S42  O54  double    1.447  0.020  1.447
 P06  C33  C37  aromatic  1.387  0.020  1.387
 P06  C33  C31  aromatic  1.388  0.020  1.388
 P06  C1   N9   single    1.346  0.020  1.346
 P06  C1   N3   aromatic  1.333  0.020  1.333
 P06  N40  C31  single    1.415  0.020  1.415
 P06  C37  C35  aromatic  1.385  0.020  1.385
 P06  C31  C32  aromatic  1.390  0.020  1.390
 P06  C2   N3   aromatic  1.324  0.020  1.324
 P06  C2   C12  single    1.462  0.020  1.462
 P06  C35  C30  aromatic  1.391  0.020  1.391
 P06  C32  C30  aromatic  1.382  0.020  1.382
 P06  C32  F39  single    1.338  0.020  1.338
 P06  C30  C16  single    1.474  0.020  1.474
 P06  C12  C16  aromatic  1.373  0.020  1.373
 P06  C12  S13  aromatic  1.725  0.020  1.725
 P06  C16  N15  aromatic  1.361  0.020  1.361
 P06  S13  C14  aromatic  1.722  0.020  1.722
 P06  N15  C14  aromatic  1.296  0.020  1.296
 P06  C14  C17  single    1.508  0.020  1.508
 P06  C17  C26  single    1.534  0.020  1.534
 P06  C17  C18  single    1.528  0.020  1.528
 P06  C17  C22  single    1.532  0.020  1.532
 P06  C4   H1   single    0.930  0.020  1.080
 P06  C7   H2   single    0.930  0.020  1.080
 P06  N9   H3   single    0.860  0.020  1.020
 P06  N9   H4   single    0.860  0.020  1.020
 P06  C18  H5   single    0.970  0.020  1.090
 P06  C18  H6   single    0.970  0.020  1.090
 P06  C18  H7   single    0.970  0.020  1.090
 P06  C22  H8   single    0.970  0.020  1.090
 P06  C22  H9   single    0.970  0.020  1.090
 P06  C22  H10  single    0.970  0.020  1.090
 P06  C26  H11  single    0.970  0.020  1.090
 P06  C26  H12  single    0.970  0.020  1.090
 P06  C26  H13  single    0.970  0.020  1.090
 P06  C33  H14  single    0.930  0.020  1.080
 P06  C35  H15  single    0.930  0.020  1.080
 P06  C37  H16  single    0.930  0.020  1.080
 P06  N40  H17  single    0.890  0.020  1.040
 P06  C44  H18  single    0.930  0.020  1.080
 P06  C47  H19  single    0.930  0.020  1.080
 P06  C50  H20  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
 P06  N9   C1   N6   117.33  3.000
 P06  N9   C1   N3   116.92  3.000
 P06  N6   C1   N3   125.74  3.000
 P06  C12  C2   C4   121.63  3.000
 P06  C12  C2   N3   117.04  3.000
 P06  C4   C2   N3   121.33  3.000
 P06  C2   N3   C1   117.65  3.000
 P06  H1   C4   C7   120.56  3.000
 P06  H1   C4   C2   123.41  3.000
 P06  C7   C4   C2   116.02  3.000
 P06  C7   N6   C1   115.69  3.000
 P06  H2   C7   N6   116.43  3.000
 P06  H2   C7   C4   120.02  3.000
 P06  N6   C7   C4   123.55  3.000
 P06  H4   N9   H3   118.08  3.000
 P06  H4   N9   C1   119.86  3.000
 P06  H3   N9   C1   119.20  3.000
 P06  C16  C12  S13  108.57  3.000
 P06  S13  C12  C2   121.03  3.000
 P06  C16  C12  C2   130.38  3.000
 P06  C14  S13  C12   90.20  3.000
 P06  C17  C14  N15  123.73  3.000
 P06  C17  C14  S13  122.72  3.000
 P06  N15  C14  S13  113.54  3.000
 P06  C16  N15  C14  112.47  3.000
 P06  C30  C16  N15  117.55  3.000
 P06  N15  C16  C12  115.21  3.000
 P06  C30  C16  C12  127.24  3.000
 P06  C26  C17  C22  110.10  3.000
 P06  C22  C17  C18  109.52  3.000
 P06  C26  C17  C18  109.75  3.000
 P06  C22  C17  C14  108.34  3.000
 P06  C18  C17  C14  111.26  3.000
 P06  C26  C17  C14  107.84  3.000
 P06  H7   C18  H6   107.24  3.000
 P06  H7   C18  H5   108.46  3.000
 P06  H6   C18  H5   107.31  3.000
 P06  H7   C18  C17  112.14  3.000
 P06  H6   C18  C17  109.66  3.000
 P06  H5   C18  C17  111.82  3.000
 P06  H10  C22  H9   107.90  3.000
 P06  H10  C22  H8   108.21  3.000
 P06  H9   C22  H8   108.15  3.000
 P06  H10  C22  C17  111.20  3.000
 P06  H9   C22  C17  109.85  3.000
 P06  H8   C22  C17  111.42  3.000
 P06  H13  C26  H12  108.16  3.000
 P06  H13  C26  H11  108.20  3.000
 P06  H12  C26  H11  107.99  3.000
 P06  H13  C26  C17  111.22  3.000
 P06  H12  C26  C17  110.01  3.000
 P06  H11  C26  C17  111.15  3.000
 P06  C35  C30  C32  117.71  3.000
 P06  C32  C30  C16  119.57  3.000
 P06  C35  C30  C16  122.71  3.000
 P06  N40  C31  C33  120.94  3.000
 P06  N40  C31  C32  120.64  3.000
 P06  C33  C31  C32  118.41  3.000
 P06  F39  C32  C31  118.22  3.000
 P06  F39  C32  C30  119.05  3.000
 P06  C31  C32  C30  122.73  3.000
 P06  H14  C33  C37  120.59  3.000
 P06  H14  C33  C31  119.43  3.000
 P06  C37  C33  C31  119.97  3.000
 P06  H15  C35  C37  120.02  3.000
 P06  H15  C35  C30  119.18  3.000
 P06  C37  C35  C30  120.80  3.000
 P06  H16  C37  C35  119.94  3.000
 P06  H16  C37  C33  119.68  3.000
 P06  C35  C37  C33  120.38  3.000
 P06  H17  N40  S42  112.55  3.000
 P06  H17  N40  C31  116.31  3.000
 P06  S42  N40  C31  117.42  3.000
 P06  O55  S42  O54  119.80  3.000
 P06  O54  S42  C43  109.31  3.000
 P06  O55  S42  C43  108.35  3.000
 P06  O54  S42  N40  106.31  3.000
 P06  O55  S42  N40  107.54  3.000
 P06  C43  S42  N40  104.47  3.000
 P06  C49  C43  C46  116.93  3.000
 P06  C46  C43  S42  119.54  3.000
 P06  C49  C43  S42  123.50  3.000
 P06  H18  C44  C47  121.47  3.000
 P06  H18  C44  C46  120.06  3.000
 P06  C47  C44  C46  118.47  3.000
 P06  F53  C46  C44  118.71  3.000
 P06  F53  C46  C43  118.69  3.000
 P06  C44  C46  C43  122.59  3.000
 P06  H19  C47  C50  119.53  3.000
 P06  H19  C47  C44  119.42  3.000
 P06  C50  C47  C44  121.05  3.000
 P06  F52  C49  C50  117.77  3.000
 P06  F52  C49  C43  120.26  3.000
 P06  C50  C49  C43  121.97  3.000
 P06  H20  C50  C49  119.64  3.000
 P06  H20  C50  C47  121.38  3.000
 P06  C49  C50  C47  118.98  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
 P06  CONST_01  C4   C7   N6   C1      0.00   0.0  0
 P06  CONST_02  C4   C2   N3   C1      0.00   0.0  0
 P06  CONST_03  C12  C2   N3   C1    180.00   0.0  0
 P06  CONST_04  N6   C7   C4   C2      0.00   0.0  0
 P06  CONST_05  N6   C1   N3   C2      0.00   0.0  0
 P06  CONST_06  C30  C16  C12  C2      0.00   0.0  0
 P06  CONST_07  N15  C16  C12  C2    180.00   0.0  0
 P06  CONST_08  C14  S13  C12  C2    180.00   0.0  0
 P06  CONST_09  C7   N6   C1   N3      0.00   0.0  0
 P06  CONST_10  C7   C4   C2   N3      0.00   0.0  0
 P06  CONST_11  C16  C12  C2   N3      0.00   0.0  0
 P06  CONST_12  S13  C12  C2   N3    180.00   0.0  0
 P06  CONST_13  C16  C12  C2   C4    180.00   0.0  0
 P06  CONST_14  S13  C12  C2   C4      0.00   0.0  0
 P06  CONST_15  C12  C2   C4   C7    180.00   0.0  0
 P06  CONST_18  C14  N15  C16  C12     0.00   0.0  0
 P06  CONST_19  N15  C14  S13  C12     0.00   0.0  0
 P06  CONST_20  C30  C16  C12  S13   180.00   0.0  0
 P06  CONST_21  N15  C16  C12  S13     0.00   0.0  0
 P06  CONST_22  C16  N15  C14  S13     0.00   0.0  0
 P06  CONST_23  C16  C12  S13  C14     0.00   0.0  0
 P06  CONST_24  C30  C16  N15  C14   180.00   0.0  0
 P06  CONST_27  C37  C35  C30  C16   180.00   0.0  0
 P06  CONST_28  C31  C32  C30  C16   180.00   0.0  0
 P06  CONST_29  C33  C37  C35  C30     0.00   0.0  0
 P06  CONST_30  C33  C31  C32  C30     0.00   0.0  0
 P06  CONST_31  C35  C37  C33  C31     0.00   0.0  0
 P06  CONST_32  C35  C30  C32  C31     0.00   0.0  0
 P06  CONST_33  C37  C33  C31  C32     0.00   0.0  0
 P06  CONST_34  C37  C35  C30  C32     0.00   0.0  0
 P06  CONST_35  C47  C50  C49  C43     0.00   0.0  0
 P06  CONST_36  C47  C44  C46  C43     0.00   0.0  0
 P06  CONST_37  C49  C50  C47  C44     0.00   0.0  0
 P06  CONST_38  C49  C43  C46  C44     0.00   0.0  0
 P06  CONST_39  C50  C47  C44  C46     0.00   0.0  0
 P06  CONST_40  C50  C49  C43  C46     0.00   0.0  0
 P06  CONST_41  N9   C1   N3   C2    180.00   0.0  0
 P06  CONST_42  N9   C1   N6   C7    180.00   0.0  0
 P06  CONST_43  C17  C14  S13  C12   180.00   0.0  0
 P06  CONST_44  F39  C32  C30  C16     0.00   0.0  0
 P06  CONST_45  C17  C14  N15  C16   180.00   0.0  0
 P06  CONST_46  N40  C31  C32  C30   180.00   0.0  0
 P06  CONST_47  F39  C32  C31  C33   180.00   0.0  0
 P06  CONST_48  F39  C32  C30  C35   180.00   0.0  0
 P06  CONST_49  N40  C31  C33  C37   180.00   0.0  0
 P06  CONST_50  C50  C49  C43  S42   180.00   0.0  0
 P06  CONST_51  C44  C46  C43  S42   180.00   0.0  0
 P06  CONST_52  F52  C49  C43  C46   180.00   0.0  0
 P06  CONST_53  F52  C49  C50  C47   180.00   0.0  0
 P06  CONST_54  F53  C46  C44  C47   180.00   0.0  0
 P06  CONST_55  F53  C46  C43  C49   180.00   0.0  0
 P06  CONST_56  H2   C7   N6   C1    180.00   0.0  0
 P06  CONST_57  H1   C4   C2   N3    180.00   0.0  0
 P06  CONST_58  H15  C35  C30  C16     0.00   0.0  0
 P06  CONST_59  H16  C37  C35  C30   180.00   0.0  0
 P06  CONST_60  H14  C33  C31  C32   180.00   0.0  0
 P06  CONST_61  H20  C50  C49  C43   180.00   0.0  0
 P06  CONST_62  H18  C44  C46  C43   180.00   0.0  0
 P06  CONST_63  H19  C47  C44  C46   180.00   0.0  0
 P06  CONST_66  H3   N9   C1   N3      0.00   0.0  0
 P06  CONST_67  H4   N9   C1   N3    180.00   0.0  0
 P06  Var_01    C26  C17  C14  S13  -116.55  30.0  2
 P06  Var_02    C43  S42  N40  C31    54.56  30.0  1
 P06  Var_03    C49  C43  S42  N40  -104.64  30.0  2
 P06  Var_04    H11  C26  C17  C14    62.56  30.0  3
 P06  Var_05    H5   C18  C17  C14    60.53  30.0  3
 P06  Var_06    H8   C22  C17  C14    58.68  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
 P06  plan-1  C2   0.020
 P06  plan-1  C12  0.020
 P06  plan-1  S13  0.020
 P06  plan-1  C14  0.020
 P06  plan-1  N15  0.020
 P06  plan-1  C16  0.020
 P06  plan-1  C17  0.020
 P06  plan-1  C30  0.020
 P06  plan-2  C1   0.020
 P06  plan-2  C2   0.020
 P06  plan-2  N3   0.020
 P06  plan-2  C4   0.020
 P06  plan-2  N6   0.020
 P06  plan-2  C7   0.020
 P06  plan-2  N9   0.020
 P06  plan-2  C12  0.020
 P06  plan-2  H1   0.020
 P06  plan-2  H2   0.020
 P06  plan-3  C16  0.020
 P06  plan-3  C30  0.020
 P06  plan-3  C31  0.020
 P06  plan-3  C32  0.020
 P06  plan-3  C33  0.020
 P06  plan-3  C35  0.020
 P06  plan-3  C37  0.020
 P06  plan-3  F39  0.020
 P06  plan-3  N40  0.020
 P06  plan-3  H14  0.020
 P06  plan-3  H15  0.020
 P06  plan-3  H16  0.020
 P06  plan-4  S42  0.020
 P06  plan-4  C43  0.020
 P06  plan-4  C44  0.020
 P06  plan-4  C46  0.020
 P06  plan-4  C47  0.020
 P06  plan-4  C49  0.020
 P06  plan-4  C50  0.020
 P06  plan-4  F52  0.020
 P06  plan-4  F53  0.020
 P06  plan-4  H18  0.020
 P06  plan-4  H19  0.020
 P06  plan-4  H20  0.020
 P06  plan-5  C1   0.020
 P06  plan-5  N9   0.020
 P06  plan-5  H3   0.020
 P06  plan-5  H4   0.020
 P06  plan-6  C31  0.020
 P06  plan-6  N40  0.020
 P06  plan-6  S42  0.020
 P06  plan-6  H17  0.020

