# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 16:18:50 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ncsc1N[S](=O)(=O)c2ccccc2
#
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
 JTY  JTY  '5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid'  ligand  26  18  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JTY
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
 JTY  C2   C  CR5   0   0.067   1.2493   0.1291   0.7102
 JTY  C3   C  CR5   0   0.114   2.2114   0.4578  -0.2181
 JTY  N4   N  N     0  -0.346   2.8304   1.6575  -0.0101
 JTY  C5   C  CR15  0  -0.225   2.3671   2.2442   1.0331
 JTY  C6   C  C     0   0.545   2.5546  -0.4075  -1.3477
 JTY  O11  O  OS    0  -0.626  -1.1140  -0.3168   2.4997
 JTY  C13  C  CR6   0  -0.188  -1.9728  -0.2415   0.0249
 JTY  C14  C  CR16  0  -0.229  -2.3015   1.0952   0.2090
 JTY  O8   O  OH1   0  -0.578   3.4656   0.1146  -2.1439
 JTY  O7   O  O     0  -0.460   2.0425  -1.4948  -1.5268
 JTY  S1   S  S2    0   0.273   1.1332   1.3819   1.8862
 JTY  N9   N  NC1   0  -0.801   0.5291  -1.0388   0.7690
 JTY  S10  S  S     0   1.356  -1.0647  -1.0924   1.2754
 JTY  O12  O  OS    0  -0.623  -1.4119  -2.4960   1.2560
 JTY  C18  C  CR16  0  -0.233  -2.3068  -0.9254  -1.1388
 JTY  C17  C  CR16  0  -0.241  -2.9852  -0.2473  -2.1379
 JTY  C16  C  CR16  0  -0.230  -3.3193   1.0916  -1.9706
 JTY  C15  C  CR16  0  -0.240  -2.9800   1.7594  -0.8024
 JTY  H1   H  HCR5  0   0.312   2.6863   3.2160   1.3825
 JTY  H2   H  HCR6  0   0.289  -2.0498   1.6145   1.1231
 JTY  H3   H  HOH1  0   0.493   3.6584  -0.4981  -2.8698
 JTY  H4   H  HNC1  0   0.444   0.7776  -1.7096   0.0415
 JTY  H5   H  HCR6  0   0.292  -2.0508  -1.9683  -1.2708
 JTY  H6   H  HCR6  0   0.279  -3.2568  -0.7662  -3.0468
 JTY  H7   H  HCR6  0   0.278  -3.8507   1.6143  -2.7546
 JTY  H8   H  HCR6  0   0.279  -3.2478   2.7986  -0.6699

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
 JTY  C5   N4   aromatic  1.283  0.020  1.283
 JTY  C5   S1   aromatic  1.730  0.020  1.730
 JTY  N4   C3   aromatic  1.366  0.020  1.366
 JTY  C15  C16  aromatic  1.388  0.020  1.388
 JTY  C15  C14  aromatic  1.387  0.020  1.387
 JTY  S1   C2   aromatic  1.722  0.020  1.722
 JTY  C16  C17  aromatic  1.390  0.020  1.390
 JTY  C14  C13  aromatic  1.389  0.020  1.389
 JTY  O7   C6   double    1.215  0.020  1.215
 JTY  C3   C6   single    1.464  0.020  1.464
 JTY  C3   C2   aromatic  1.377  0.020  1.377
 JTY  C6   O8   single    1.318  0.020  1.318
 JTY  C2   N9   single    1.373  0.020  1.373
 JTY  C17  C18  aromatic  1.385  0.020  1.385
 JTY  C13  C18  aromatic  1.391  0.020  1.391
 JTY  C13  S10  single    1.764  0.020  1.764
 JTY  N9   S10  single    1.673  0.020  1.673
 JTY  S10  O11  double    1.450  0.020  1.450
 JTY  S10  O12  double    1.446  0.020  1.446
 JTY  C5   H1   single    0.930  0.020  1.080
 JTY  C14  H2   single    0.930  0.020  1.080
 JTY  O8   H3   single    0.850  0.020  0.980
 JTY  N9   H4   single    0.890  0.020  1.040
 JTY  C18  H5   single    0.930  0.020  1.080
 JTY  C17  H6   single    0.930  0.020  1.080
 JTY  C16  H7   single    0.930  0.020  1.080
 JTY  C15  H8   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
 JTY  N9   C2   S1   123.64  3.000
 JTY  N9   C2   C3   126.76  3.000
 JTY  S1   C2   C3   109.50  3.000
 JTY  C6   C3   N4   122.04  3.000
 JTY  C6   C3   C2   122.89  3.000
 JTY  N4   C3   C2   115.07  3.000
 JTY  C5   N4   C3   111.21  3.000
 JTY  H1   C5   S1   119.95  3.000
 JTY  H1   C5   N4   124.55  3.000
 JTY  S1   C5   N4   115.49  3.000
 JTY  O7   C6   O8   123.84  3.000
 JTY  O8   C6   C3   113.22  3.000
 JTY  O7   C6   C3   122.95  3.000
 JTY  C18  C13  S10  118.66  3.000
 JTY  S10  C13  C14  119.48  3.000
 JTY  C18  C13  C14  121.83  3.000
 JTY  H2   C14  C15  120.03  3.000
 JTY  H2   C14  C13  121.29  3.000
 JTY  C15  C14  C13  118.68  3.000
 JTY  H3   O8   C6   109.85  3.000
 JTY  C5   S1   C2    88.73  3.000
 JTY  H4   N9   S10  115.26  3.000
 JTY  H4   N9   C2   113.63  3.000
 JTY  S10  N9   C2   122.66  3.000
 JTY  O12  S10  N9   104.82  3.000
 JTY  O12  S10  C13  109.57  3.000
 JTY  N9   S10  C13  105.09  3.000
 JTY  O12  S10  O11  121.49  3.000
 JTY  N9   S10  O11  105.71  3.000
 JTY  C13  S10  O11  108.84  3.000
 JTY  H5   C18  C17  119.99  3.000
 JTY  H5   C18  C13  121.28  3.000
 JTY  C17  C18  C13  118.72  3.000
 JTY  H6   C17  C16  120.20  3.000
 JTY  H6   C17  C18  119.63  3.000
 JTY  C16  C17  C18  120.17  3.000
 JTY  H7   C16  C15  119.85  3.000
 JTY  H7   C16  C17  119.76  3.000
 JTY  C15  C16  C17  120.40  3.000
 JTY  H8   C15  C16  120.34  3.000
 JTY  H8   C15  C14  119.46  3.000
 JTY  C16  C15  C14  120.20  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
 JTY  CONST_01  N4   C5   S1   C2     0.00   0.0  0
 JTY  CONST_02  C5   N4   C3   C2     0.00   0.0  0
 JTY  CONST_03  S1   C5   N4   C3     0.00   0.0  0
 JTY  CONST_04  C5   S1   C2   C3     0.00   0.0  0
 JTY  CONST_05  S1   C2   C3   N4     0.00   0.0  0
 JTY  CONST_06  C16  C15  C14  C13    0.00   0.0  0
 JTY  CONST_07  C16  C17  C18  C13    0.00   0.0  0
 JTY  CONST_08  C17  C16  C15  C14    0.00   0.0  0
 JTY  CONST_09  C17  C18  C13  C14    0.00   0.0  0
 JTY  CONST_10  C15  C16  C17  C18    0.00   0.0  0
 JTY  CONST_11  C15  C14  C13  C18    0.00   0.0  0
 JTY  CONST_12  N9   C2   C3   N4   180.00   0.0  0
 JTY  CONST_13  C6   C3   N4   C5   180.00   0.0  0
 JTY  CONST_14  N9   C2   S1   C5   180.00   0.0  0
 JTY  CONST_15  S1   C2   C3   C6   180.00   0.0  0
 JTY  CONST_16  C15  C14  C13  S10  180.00   0.0  0
 JTY  CONST_17  C17  C18  C13  S10  180.00   0.0  0
 JTY  CONST_18  H1   C5   S1   C2   180.00   0.0  0
 JTY  CONST_19  H8   C15  C14  C13  180.00   0.0  0
 JTY  CONST_20  H6   C17  C18  C13  180.00   0.0  0
 JTY  CONST_21  H7   C16  C15  C14  180.00   0.0  0
 JTY  CONST_22  H5   C18  C13  C14  180.00   0.0  0
 JTY  CONST_23  H2   C14  C13  C18  180.00   0.0  0
 JTY  CONST_26  H4   N9   C2   C3     0.00   0.0  0
 JTY  CONST_27  H3   O8   C6   C3   180.00   0.0  0
 JTY  Var_01    O7   C6   C3   C2    -2.15  30.0  2
 JTY  Var_02    C13  S10  N9   C2    67.50  30.0  3
 JTY  Var_03    C14  C13  S10  O11   15.57  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
 JTY  plan-1  C2   0.020
 JTY  plan-1  C3   0.020
 JTY  plan-1  N4   0.020
 JTY  plan-1  C5   0.020
 JTY  plan-1  C6   0.020
 JTY  plan-1  S1   0.020
 JTY  plan-1  N9   0.020
 JTY  plan-1  H1   0.020
 JTY  plan-2  C13  0.020
 JTY  plan-2  C14  0.020
 JTY  plan-2  S10  0.020
 JTY  plan-2  C18  0.020
 JTY  plan-2  C17  0.020
 JTY  plan-2  C16  0.020
 JTY  plan-2  C15  0.020
 JTY  plan-2  H2   0.020
 JTY  plan-2  H5   0.020
 JTY  plan-2  H6   0.020
 JTY  plan-2  H7   0.020
 JTY  plan-2  H8   0.020
 JTY  plan-3  C2   0.020
 JTY  plan-3  N9   0.020
 JTY  plan-3  S10  0.020
 JTY  plan-3  H4   0.020
 JTY  plan-4  C3   0.020
 JTY  plan-4  C6   0.020
 JTY  plan-4  O8   0.020
 JTY  plan-4  O7   0.020
 JTY  plan-4  H3   0.020

