# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 13:06:52 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2
#
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
 YTZ  YTZ  4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide  ligand  25  16  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YTZ
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
 YTZ  O2  O  OS    0  -0.638   0.7547  -1.5447   1.7682
 YTZ  S1  S  S     0   1.351   0.2218  -1.7302   0.4299
 YTZ  O1  O  OS    0  -0.639  -0.1108  -3.0521  -0.0628
 YTZ  C4  C  CR6   0  -0.238  -1.1291  -0.6535   0.2016
 YTZ  C3  C  CR16  0  -0.226  -1.9580  -0.8215  -0.9084
 YTZ  C2  C  CR16  0  -0.320  -3.0003   0.0484  -1.1263
 YTZ  C8  C  CR16  0  -0.220  -1.3549   0.3966   1.0901
 YTZ  C9  C  CR16  0  -0.322  -2.4000   1.2669   0.8736
 YTZ  C1  C  CR6   0   0.364  -3.2471   1.1151  -0.2392
 YTZ  N1  N  NH2   0  -0.852  -4.2941   1.9476  -0.4320
 YTZ  N2  N  NC1   0  -0.777   1.4409  -1.2039  -0.6006
 YTZ  C5  C  CR5   0   0.283   2.0137   0.0475  -0.4760
 YTZ  S2  S  S2    0   0.229   2.4011   0.7503   1.0597
 YTZ  C7  C  CR15  0  -0.505   3.0724   2.0982   0.2248
 YTZ  C6  C  CR15  0  -0.017   2.9693   1.9098  -1.1110
 YTZ  N3  N  N     0  -0.402   2.3618   0.7491  -1.5036
 YTZ  H1  H  HCR6  0   0.284  -1.7977  -1.6329  -1.6064
 YTZ  H2  H  HCR6  0   0.275  -3.6422  -0.0899  -1.9871
 YTZ  H3  H  HCR6  0   0.282  -0.7251   0.5337   1.9582
 YTZ  H4  H  HCR6  0   0.274  -2.5725   2.0749   1.5731
 YTZ  H5  H  HNH2  0   0.399  -4.3400   2.8076   0.0873
 YTZ  H6  H  HNH2  0   0.399  -4.7553   1.9605  -1.3256
 YTZ  H7  H  HNC1  0   0.432   1.3283  -1.5013  -1.5650
 YTZ  H8  H  HCR5  0   0.308   3.4800   2.9419   0.7577
 YTZ  H9  H  HCR5  0   0.278   3.3156   2.6066  -1.8604

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
 YTZ  C7  S2  aromatic  1.722  0.020  1.722
 YTZ  C7  C6  aromatic  1.353  0.020  1.353
 YTZ  S2  C5  aromatic  1.733  0.020  1.733
 YTZ  C6  N3  aromatic  1.368  0.020  1.368
 YTZ  C5  N3  aromatic  1.292  0.020  1.292
 YTZ  C5  N2  single    1.382  0.020  1.382
 YTZ  C8  C9  aromatic  1.377  0.020  1.377
 YTZ  C8  C4  aromatic  1.394  0.020  1.394
 YTZ  O1  S1  double    1.449  0.020  1.449
 YTZ  N2  S1  single    1.681  0.020  1.681
 YTZ  C9  C1  aromatic  1.407  0.020  1.407
 YTZ  S1  C4  single    1.743  0.020  1.743
 YTZ  S1  O2  double    1.452  0.020  1.452
 YTZ  C4  C3  aromatic  1.396  0.020  1.396
 YTZ  C1  N1  single    1.352  0.020  1.352
 YTZ  C1  C2  aromatic  1.409  0.020  1.409
 YTZ  C3  C2  aromatic  1.375  0.020  1.375
 YTZ  C3  H1  single    0.930  0.020  1.080
 YTZ  C2  H2  single    0.930  0.020  1.080
 YTZ  C8  H3  single    0.930  0.020  1.080
 YTZ  C9  H4  single    0.930  0.020  1.080
 YTZ  N1  H5  single    0.890  0.020  1.040
 YTZ  N1  H6  single    0.890  0.020  1.040
 YTZ  N2  H7  single    0.890  0.020  1.040
 YTZ  C7  H8  single    0.930  0.020  1.080
 YTZ  C6  H9  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
 YTZ  N2  S1  C4  106.77  3.000
 YTZ  C4  S1  O1  109.94  3.000
 YTZ  N2  S1  O1  104.10  3.000
 YTZ  C4  S1  O2  109.05  3.000
 YTZ  N2  S1  O2  105.00  3.000
 YTZ  O1  S1  O2  120.92  3.000
 YTZ  C8  C4  C3  120.10  3.000
 YTZ  C3  C4  S1  119.36  3.000
 YTZ  C8  C4  S1  120.50  3.000
 YTZ  H1  C3  C2  118.98  3.000
 YTZ  H1  C3  C4  121.01  3.000
 YTZ  C2  C3  C4  120.01  3.000
 YTZ  H2  C2  C1  119.56  3.000
 YTZ  H2  C2  C3  119.65  3.000
 YTZ  C1  C2  C3  120.79  3.000
 YTZ  H3  C8  C9  119.22  3.000
 YTZ  H3  C8  C4  120.86  3.000
 YTZ  C9  C8  C4  119.92  3.000
 YTZ  H4  C9  C1  119.71  3.000
 YTZ  H4  C9  C8  119.41  3.000
 YTZ  C1  C9  C8  120.88  3.000
 YTZ  N1  C1  C9  120.86  3.000
 YTZ  N1  C1  C2  120.81  3.000
 YTZ  C9  C1  C2  118.31  3.000
 YTZ  H6  N1  H5  115.28  3.000
 YTZ  H6  N1  C1  119.34  3.000
 YTZ  H5  N1  C1  119.24  3.000
 YTZ  H7  N2  C5  113.37  3.000
 YTZ  H7  N2  S1  114.22  3.000
 YTZ  C5  N2  S1  121.93  3.000
 YTZ  N3  C5  S2  115.12  3.000
 YTZ  N3  C5  N2  122.12  3.000
 YTZ  S2  C5  N2  122.67  3.000
 YTZ  C7  S2  C5   88.57  3.000
 YTZ  H8  C7  C6  128.75  3.000
 YTZ  H8  C7  S2  121.36  3.000
 YTZ  C6  C7  S2  109.88  3.000
 YTZ  H9  C6  N3  119.38  3.000
 YTZ  H9  C6  C7  124.80  3.000
 YTZ  N3  C6  C7  115.81  3.000
 YTZ  C6  N3  C5  110.62  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
 YTZ  CONST_01  C1  C9  C8  C4    0.00   0.0  0
 YTZ  CONST_02  C1  C2  C3  C4    0.00   0.0  0
 YTZ  CONST_03  C9  C8  C4  C3    0.00   0.0  0
 YTZ  CONST_04  C9  C1  C2  C3    0.00   0.0  0
 YTZ  CONST_05  C8  C9  C1  C2    0.00   0.0  0
 YTZ  CONST_06  C8  C4  C3  C2    0.00   0.0  0
 YTZ  CONST_07  C6  C7  S2  C5    0.00   0.0  0
 YTZ  CONST_08  C7  C6  N3  C5    0.00   0.0  0
 YTZ  CONST_09  N3  C6  C7  S2    0.00   0.0  0
 YTZ  CONST_10  C6  N3  C5  S2    0.00   0.0  0
 YTZ  CONST_11  N3  C5  S2  C7    0.00   0.0  0
 YTZ  CONST_12  C9  C8  C4  S1  180.00   0.0  0
 YTZ  CONST_13  C2  C3  C4  S1  180.00   0.0  0
 YTZ  CONST_14  N1  C1  C2  C3  180.00   0.0  0
 YTZ  CONST_15  N1  C1  C9  C8  180.00   0.0  0
 YTZ  CONST_16  C7  S2  C5  N2  180.00   0.0  0
 YTZ  CONST_17  C6  N3  C5  N2  180.00   0.0  0
 YTZ  CONST_18  H4  C9  C8  C4  180.00   0.0  0
 YTZ  CONST_19  H2  C2  C3  C4  180.00   0.0  0
 YTZ  CONST_20  H3  C8  C4  C3  180.00   0.0  0
 YTZ  CONST_21  H1  C3  C4  C8  180.00   0.0  0
 YTZ  CONST_22  H8  C7  S2  C5  180.00   0.0  0
 YTZ  CONST_23  H9  C6  N3  C5  180.00   0.0  0
 YTZ  CONST_26  H5  N1  C1  C2  180.00   0.0  0
 YTZ  CONST_28  H7  N2  C5  S2  180.00   0.0  0
 YTZ  Var_01    C8  C4  S1  O2   14.17  30.0  2
 YTZ  Var_02    C5  N2  S1  C4   62.20  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
 YTZ  plan-1  N2  0.020
 YTZ  plan-1  C5  0.020
 YTZ  plan-1  S2  0.020
 YTZ  plan-1  C7  0.020
 YTZ  plan-1  C6  0.020
 YTZ  plan-1  N3  0.020
 YTZ  plan-1  H8  0.020
 YTZ  plan-1  H9  0.020
 YTZ  plan-2  S1  0.020
 YTZ  plan-2  C4  0.020
 YTZ  plan-2  C3  0.020
 YTZ  plan-2  C2  0.020
 YTZ  plan-2  C8  0.020
 YTZ  plan-2  C9  0.020
 YTZ  plan-2  C1  0.020
 YTZ  plan-2  N1  0.020
 YTZ  plan-2  H1  0.020
 YTZ  plan-2  H2  0.020
 YTZ  plan-2  H3  0.020
 YTZ  plan-2  H4  0.020
 YTZ  plan-3  C1  0.020
 YTZ  plan-3  N1  0.020
 YTZ  plan-3  H5  0.020
 YTZ  plan-3  H6  0.020
 YTZ  plan-4  S1  0.020
 YTZ  plan-4  N2  0.020
 YTZ  plan-4  C5  0.020
 YTZ  plan-4  H7  0.020

