# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 18:17:19 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: 5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NNC(=O)Nc1c(F)cc(cc1F)[S](=O)(=O)Nc2scnc2C(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
 QKK  QKK  '5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid'  ligand  38  28  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QKK
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
 QKK  C    C  C      0   0.531  -2.9817  -30.3231  6.5854
 QKK  N    N  NH2    0  -0.820  -3.2690  -31.6178  6.2418
 QKK  O    O  O      0  -0.487  -0.1073  -29.3506  6.0631
 QKK  O4   O  OC    -1  -0.464  -8.0777  -23.8983  4.6836
 QKK  O3   O  O      0  -0.619  -6.2244  -23.3017  3.6544
 QKK  C9   C  CR5    0  -0.008  -6.3898  -22.8860  5.9881
 QKK  N5   N  N      0  -0.347  -7.0961  -22.9626  7.1577
 QKK  C10  C  CR15   0  -0.247  -6.4317  -22.4756  8.1406
 QKK  S1   S  S2     0   0.188  -4.8623  -21.8481  7.7437
 QKK  C8   C  CR5    0   0.079  -5.1297  -22.3094  6.0807
 QKK  N4   N  NC1    0  -0.769  -4.3118  -22.1280  5.0273
 QKK  O1   O  OS     0  -0.661  -2.2707  -21.3043  3.9214
 QKK  O2   O  OS     0  -0.663  -2.5076  -20.9795  6.3964
 QKK  C5   C  CR6    0  -0.158  -1.9808  -23.3678  5.4947
 QKK  C4   C  CR16   0  -0.435  -1.7310  -23.7693  6.7976
 QKK  C3   C  CR6    0   0.588  -1.1789  -25.0195  6.9937
 QKK  F    F  F      0  -0.286  -0.9354  -25.4349  8.2338
 QKK  C6   C  CR16   0  -0.425  -1.6846  -24.1777  4.4069
 QKK  C7   C  CR6    0   0.594  -1.1110  -25.4049  4.6567
 QKK  F1   F  F      0  -0.288  -0.7902  -26.1975  3.6374
 QKK  C2   C  CR6    0  -0.104  -0.8436  -25.8652  5.9442
 QKK  N3   N  NH1    0  -0.716  -0.2150  -27.0946  6.1692
 QKK  C1   C  C      0   0.673  -0.7632  -28.3317  5.9692
 QKK  N2   N  NH1    0  -0.535  -2.0962  -28.3369  5.6582
 QKK  N1   N  NH1    0  -0.491  -2.7470  -29.5164  5.4748
 QKK  N6   N  N      0  -0.684  -3.0407  -29.9275  7.7953
 QKK  H1   H  HNH2   0   0.385  -2.7527  -32.0194  5.4745
 QKK  H2   H  HNH2   0   0.384  -3.3361  -32.2406  7.0304
 QKK  H4   H  HCR5   0   0.288  -6.7889  -22.4413  9.1609
 QKK  H5   H  HNC1   0   0.479  -5.3553  -22.8760  3.8705
 QKK  H6   H  HCR6   0   0.306  -1.9453  -23.1346  7.6462
 QKK  H7   H  HCR6   0   0.306  -1.8718  -23.8623  3.3890
 QKK  H8   H  HNH1   0   0.417   0.7486  -27.0887  6.4711
 QKK  H9   H  H      0   0.322  -2.9052  -28.9256  7.8633
 QKK  H10  H  HNH1   0   0.420  -2.6693  -27.5084  5.7018
 QKK  H11  H  HNH1   0   0.396  -2.5378  -29.9760  4.6002
 QKK  S    S  S      0   1.340  -2.7632  -21.7855  5.2023
 QKK  C11  C  C      0   0.510  -6.9749  -23.4022  4.7452

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
 QKK  O1   S    double    1.454  0.020  1.454
 QKK  N6   C    double    1.274  0.020  1.274
 QKK  S    O2   double    1.463  0.020  1.463
 QKK  S    N4   single    1.596  0.020  1.596
 QKK  S    C5   single    1.789  0.020  1.789
 QKK  F1   C7   single    1.331  0.020  1.331
 QKK  C6   C7   aromatic  1.377  0.020  1.377
 QKK  C6   C5   aromatic  1.388  0.020  1.388
 QKK  N    C    single    1.370  0.020  1.370
 QKK  C    N1   single    1.393  0.020  1.393
 QKK  N4   C8   single    1.346  0.020  1.346
 QKK  O3   C11  deloc     1.328  0.020  1.328
 QKK  C7   C2   aromatic  1.393  0.020  1.393
 QKK  C5   C4   aromatic  1.386  0.020  1.386
 QKK  N1   N2   single    1.360  0.020  1.360
 QKK  C11  O4   deloc     1.211  0.020  1.211
 QKK  C11  C9   single    1.467  0.020  1.467
 QKK  C8   C9   aromatic  1.389  0.020  1.389
 QKK  C8   S1   aromatic  1.746  0.020  1.746
 QKK  N2   C1   single    1.369  0.020  1.369
 QKK  C4   C3   aromatic  1.381  0.020  1.381
 QKK  C2   C3   aromatic  1.389  0.020  1.389
 QKK  C2   N3   single    1.399  0.020  1.399
 QKK  C9   N5   aromatic  1.368  0.020  1.368
 QKK  S1   C10  aromatic  1.736  0.020  1.736
 QKK  C1   N3   single    1.368  0.020  1.368
 QKK  C1   O    double    1.215  0.020  1.215
 QKK  C3   F    single    1.330  0.020  1.330
 QKK  N5   C10  aromatic  1.282  0.020  1.282
 QKK  N    H1   single    0.890  0.020  1.040
 QKK  N    H2   single    0.890  0.020  1.040
 QKK  C10  H4   single    0.930  0.020  1.080
 QKK  N4   H5   single    0.890  0.020  1.040
 QKK  C4   H6   single    0.930  0.020  1.080
 QKK  C6   H7   single    0.930  0.020  1.080
 QKK  N3   H8   single    0.860  0.020  1.020
 QKK  N6   H9   single    0.890  0.020  1.040
 QKK  N2   H10  single    0.860  0.020  1.020
 QKK  N1   H11  single    0.890  0.020  1.040

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
 QKK  N6   C    N1   125.81  3.000
 QKK  N1   C    N    112.51  3.000
 QKK  N6   C    N    121.45  3.000
 QKK  H2   N    H1   112.56  3.000
 QKK  H2   N    C    113.71  3.000
 QKK  H1   N    C    117.37  3.000
 QKK  C8   C9   N5   115.75  3.000
 QKK  N5   C9   C11  119.90  3.000
 QKK  C8   C9   C11  124.35  3.000
 QKK  C10  N5   C9   111.50  3.000
 QKK  H4   C10  S1   120.18  3.000
 QKK  H4   C10  N5   124.33  3.000
 QKK  S1   C10  N5   115.49  3.000
 QKK  C8   S1   C10   89.07  3.000
 QKK  N4   C8   S1   128.07  3.000
 QKK  S1   C8   C9   108.19  3.000
 QKK  N4   C8   C9   123.71  3.000
 QKK  H5   N4   S    138.79  3.000
 QKK  H5   N4   C8    95.66  3.000
 QKK  S    N4   C8   122.19  3.000
 QKK  C6   C5   C4   121.95  3.000
 QKK  C4   C5   S    119.25  3.000
 QKK  C6   C5   S    118.77  3.000
 QKK  H6   C4   C3   119.95  3.000
 QKK  H6   C4   C5   122.15  3.000
 QKK  C3   C4   C5   117.90  3.000
 QKK  C2   C3   F    118.04  3.000
 QKK  F    C3   C4   119.24  3.000
 QKK  C2   C3   C4   122.72  3.000
 QKK  H7   C6   C7   120.16  3.000
 QKK  H7   C6   C5   122.02  3.000
 QKK  C7   C6   C5   117.81  3.000
 QKK  C2   C7   F1   117.70  3.000
 QKK  C2   C7   C6   122.82  3.000
 QKK  F1   C7   C6   119.49  3.000
 QKK  N3   C2   C7   121.69  3.000
 QKK  N3   C2   C3   121.46  3.000
 QKK  C7   C2   C3   116.79  3.000
 QKK  H8   N3   C1   115.55  3.000
 QKK  H8   N3   C2   118.15  3.000
 QKK  C1   N3   C2   126.24  3.000
 QKK  N2   C1   N3   115.27  3.000
 QKK  N3   C1   O    122.05  3.000
 QKK  N2   C1   O    122.67  3.000
 QKK  H10  N2   N1   116.53  3.000
 QKK  H10  N2   C1   122.72  3.000
 QKK  N1   N2   C1   120.00  3.000
 QKK  H11  N1   N2   114.36  3.000
 QKK  H11  N1   C    117.51  3.000
 QKK  N2   N1   C    118.40  3.000
 QKK  H9   N6   C    111.37  3.000
 QKK  C5   S    O2   106.10  3.000
 QKK  C5   S    O1   106.77  3.000
 QKK  O2   S    O1   118.52  3.000
 QKK  C5   S    N4   104.62  3.000
 QKK  O2   S    N4   112.17  3.000
 QKK  O1   S    N4   107.64  3.000
 QKK  C9   C11  O3   116.35  3.000
 QKK  C9   C11  O4   123.39  3.000
 QKK  O3   C11  O4   120.26  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
 QKK  CONST_01  C10  S1   C8   C9      0.00   0.0  0
 QKK  CONST_02  S1   C10  N5   C9      0.00   0.0  0
 QKK  CONST_03  S1   C8   C9   N5      0.00   0.0  0
 QKK  CONST_04  C8   S1   C10  N5      0.00   0.0  0
 QKK  CONST_05  C8   C9   N5   C10     0.00   0.0  0
 QKK  CONST_06  C2   C7   C6   C5      0.00   0.0  0
 QKK  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 QKK  CONST_08  C7   C6   C5   C4      0.00   0.0  0
 QKK  CONST_09  C7   C2   C3   C4      0.00   0.0  0
 QKK  CONST_10  C6   C5   C4   C3      0.00   0.0  0
 QKK  CONST_11  C6   C7   C2   C3      0.00   0.0  0
 QKK  CONST_12  S1   C8   C9   C11   180.00   0.0  0
 QKK  CONST_13  C10  N5   C9   C11   180.00   0.0  0
 QKK  CONST_14  N4   C8   C9   N5    180.00   0.0  0
 QKK  CONST_15  N4   C8   S1   C10   180.00   0.0  0
 QKK  CONST_16  C7   C6   C5   S     180.00   0.0  0
 QKK  CONST_17  C3   C4   C5   S     180.00   0.0  0
 QKK  CONST_18  F1   C7   C6   C5    180.00   0.0  0
 QKK  CONST_19  F    C3   C4   C5    180.00   0.0  0
 QKK  CONST_20  N3   C2   C3   C4    180.00   0.0  0
 QKK  CONST_21  F1   C7   C2   C3    180.00   0.0  0
 QKK  CONST_22  C7   C2   C3   F     180.00   0.0  0
 QKK  CONST_23  N3   C2   C7   C6    180.00   0.0  0
 QKK  CONST_24  H4   C10  N5   C9    180.00   0.0  0
 QKK  CONST_25  H7   C6   C5   C4    180.00   0.0  0
 QKK  CONST_26  H6   C4   C5   C6    180.00   0.0  0
 QKK  CONST_27  S    N4   C8   C9    180.00   0.0  0
 QKK  CONST_31  H5   N4   C8   C9      0.00   0.0  0
 QKK  CONST_33  C2   N3   C1   O     180.00   0.0  0
 QKK  CONST_34  N2   C1   N3   C2      0.00   0.0  0
 QKK  CONST_35  N1   N2   C1   O       0.00   0.0  0
 QKK  CONST_37  N1   N2   C1   N3    180.00   0.0  0
 QKK  CONST_39  H10  N2   C1   O     180.00   0.0  0
 QKK  CONST_40  H9   N6   C    N     180.00   0.0  0
 QKK  CONST_43  H2   N    C    N1    180.00   0.0  0
 QKK  Var_01    C8   C9   C11  O4   -179.77  30.0  2
 QKK  Var_02    C5   S    N4   C8     81.86  30.0  1
 QKK  Var_03    C6   C5   S    N4     81.48  30.0  2
 QKK  Var_04    C1   N2   N1   C      70.62  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
 QKK  plan-1  C9   0.020
 QKK  plan-1  N5   0.020
 QKK  plan-1  C10  0.020
 QKK  plan-1  S1   0.020
 QKK  plan-1  C8   0.020
 QKK  plan-1  N4   0.020
 QKK  plan-1  H4   0.020
 QKK  plan-1  C11  0.020
 QKK  plan-2  O4   0.020
 QKK  plan-2  O3   0.020
 QKK  plan-2  C9   0.020
 QKK  plan-2  C11  0.020
 QKK  plan-3  C5   0.020
 QKK  plan-3  C4   0.020
 QKK  plan-3  C3   0.020
 QKK  plan-3  F    0.020
 QKK  plan-3  C6   0.020
 QKK  plan-3  C7   0.020
 QKK  plan-3  F1   0.020
 QKK  plan-3  C2   0.020
 QKK  plan-3  N3   0.020
 QKK  plan-3  H6   0.020
 QKK  plan-3  H7   0.020
 QKK  plan-3  S    0.020
 QKK  plan-4  O    0.020
 QKK  plan-4  C2   0.020
 QKK  plan-4  N3   0.020
 QKK  plan-4  C1   0.020
 QKK  plan-4  N2   0.020
 QKK  plan-4  N1   0.020
 QKK  plan-4  H8   0.020
 QKK  plan-4  H10  0.020
 QKK  plan-5  C8   0.020
 QKK  plan-5  N4   0.020
 QKK  plan-5  H5   0.020
 QKK  plan-5  S    0.020
 QKK  plan-6  C    0.020
 QKK  plan-6  N    0.020
 QKK  plan-6  N2   0.020
 QKK  plan-6  N1   0.020
 QKK  plan-6  N6   0.020
 QKK  plan-6  H1   0.020
 QKK  plan-6  H2   0.020
 QKK  plan-6  H9   0.020
 QKK  plan-6  H11  0.020

