# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 12:03:04 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(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
 6W2  6W2  4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide  ligand  27  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6W2
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
 6W2  O2   O  OS    0  -0.646  -0.5666  -3.1259   0.1812
 6W2  S    S  S     0   1.387  -0.6538  -1.8414  -0.4887
 6W2  O1   O  OS    0  -0.627  -0.9726  -1.7790  -1.8988
 6W2  N    N  NC1   0  -0.821  -1.8599  -1.0475   0.3632
 6W2  C7   C  CR5   0   0.328  -2.1879   0.2697   0.1529
 6W2  S1   S  S2    0   0.217  -3.2191   1.1061   1.2684
 6W2  C9   C  CR15  0  -0.514  -3.0732   2.5131   0.2806
 6W2  C8   C  CR15  0  -0.002  -2.2751   2.2441  -0.7768
 6W2  N1   N  N     0  -0.409  -1.7761   0.9710  -0.8475
 6W2  C4   C  CR6   0  -0.238   0.8085  -0.9234  -0.1843
 6W2  C3   C  CR16  0  -0.209   1.4594  -1.0764   1.0394
 6W2  C2   C  CR16  0  -0.332   2.6058  -0.3585   1.2925
 6W2  C5   C  CR16  0  -0.187   1.3043  -0.0579  -1.1459
 6W2  C6   C  CR16  0  -0.380   2.4617   0.6612  -0.8955
 6W2  C1   C  CR6   0   0.410   3.1204   0.5160   0.3259
 6W2  O    O  O2    0  -0.457   4.2396   1.1633   0.6565
 6W2  C    C  CH3   0  -0.443   4.8119   2.0669  -0.2745
 6W2  H    H  HNC1  0   0.444  -2.1202  -1.4868   1.2372
 6W2  H9   H  HCR5  0   0.310  -3.5795   3.4306   0.5329
 6W2  H8   H  HCR5  0   0.277  -2.0206   2.9563  -1.5482
 6W2  H3   H  HCR6  0   0.288   1.0806  -1.7513   1.7956
 6W2  H5   H  HCR6  0   0.286   0.8016   0.0660  -2.0939
 6W2  H2   H  HCR6  0   0.281   3.1185  -0.4699   2.2389
 6W2  H6   H  HCR6  0   0.295   2.8337   1.3243  -1.6635
 6W2  HC1  H  HCH3  0   0.267   5.7056   2.4652   0.1973
 6W2  HC2  H  HCH3  0   0.237   5.0950   1.5660  -1.2028
 6W2  HC3  H  HCH3  0   0.237   4.1346   2.8921  -0.5057

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
 6W2  O2  S    double    1.451  0.020  1.451
 6W2  S   O1   double    1.447  0.020  1.447
 6W2  S   N    single    1.677  0.020  1.677
 6W2  S   C4   single    1.753  0.020  1.753
 6W2  N   C7   single    1.374  0.020  1.374
 6W2  C7  S1   aromatic  1.734  0.020  1.734
 6W2  C7  N1   aromatic  1.289  0.020  1.289
 6W2  S1  C9   aromatic  1.725  0.020  1.725
 6W2  C9  C8   aromatic  1.352  0.020  1.352
 6W2  C8  N1   aromatic  1.369  0.020  1.369
 6W2  C4  C3   aromatic  1.394  0.020  1.394
 6W2  C4  C5   aromatic  1.385  0.020  1.385
 6W2  C3  C2   aromatic  1.376  0.020  1.376
 6W2  C2  C1   aromatic  1.401  0.020  1.401
 6W2  C5  C6   aromatic  1.385  0.020  1.385
 6W2  C6  C1   aromatic  1.395  0.020  1.395
 6W2  C1  O    single    1.335  0.020  1.335
 6W2  O   C    single    1.418  0.020  1.418
 6W2  N   H    single    0.860  0.020  1.020
 6W2  C9  H9   single    0.930  0.020  1.080
 6W2  C8  H8   single    0.930  0.020  1.080
 6W2  C3  H3   single    0.930  0.020  1.080
 6W2  C5  H5   single    0.930  0.020  1.080
 6W2  C2  H2   single    0.930  0.020  1.080
 6W2  C6  H6   single    0.930  0.020  1.080
 6W2  C   HC1  single    0.970  0.020  1.090
 6W2  C   HC2  single    0.970  0.020  1.090
 6W2  C   HC3  single    0.970  0.020  1.090

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
 6W2  C4   S   N    105.30  3.000
 6W2  C4   S   O1   109.29  3.000
 6W2  N    S   O1   108.44  3.000
 6W2  C4   S   O2   109.46  3.000
 6W2  N    S   O2   103.16  3.000
 6W2  O1   S   O2   120.08  3.000
 6W2  H    N   C7   119.14  3.000
 6W2  H    N   S    114.72  3.000
 6W2  C7   N   S    123.24  3.000
 6W2  N1   C7  S1   115.26  3.000
 6W2  N1   C7  N    124.34  3.000
 6W2  S1   C7  N    120.40  3.000
 6W2  C9   S1  C7    88.55  3.000
 6W2  H9   C9  C8   129.03  3.000
 6W2  H9   C9  S1   121.36  3.000
 6W2  C8   C9  S1   109.60  3.000
 6W2  H8   C8  N1   119.36  3.000
 6W2  H8   C8  C9   124.50  3.000
 6W2  N1   C8  C9   116.14  3.000
 6W2  C8   N1  C7   110.44  3.000
 6W2  C5   C4  C3   120.70  3.000
 6W2  C5   C4  S    120.34  3.000
 6W2  C3   C4  S    118.96  3.000
 6W2  H3   C3  C2   119.24  3.000
 6W2  H3   C3  C4   121.22  3.000
 6W2  C2   C3  C4   119.54  3.000
 6W2  H2   C2  C1   119.57  3.000
 6W2  H2   C2  C3   120.12  3.000
 6W2  C1   C2  C3   120.30  3.000
 6W2  H5   C5  C6   119.20  3.000
 6W2  H5   C5  C4   120.94  3.000
 6W2  C6   C5  C4   119.85  3.000
 6W2  H6   C6  C1   121.56  3.000
 6W2  H6   C6  C5   118.54  3.000
 6W2  C1   C6  C5   119.90  3.000
 6W2  O    C1  C6   124.22  3.000
 6W2  O    C1  C2   116.09  3.000
 6W2  C6   C1  C2   119.70  3.000
 6W2  C    O   C1   119.00  3.000
 6W2  HC3  C   HC2  109.11  3.000
 6W2  HC3  C   HC1  108.97  3.000
 6W2  HC2  C   HC1  108.91  3.000
 6W2  HC3  C   O    111.72  3.000
 6W2  HC2  C   O    111.74  3.000
 6W2  HC1  C   O    106.29  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
 6W2  CONST_01  C8   C9  S1  C7     0.00   0.0  0
 6W2  CONST_02  C9   C8  N1  C7     0.00   0.0  0
 6W2  CONST_03  C8   N1  C7  S1     0.00   0.0  0
 6W2  CONST_04  N1   C8  C9  S1     0.00   0.0  0
 6W2  CONST_05  N1   C7  S1  C9     0.00   0.0  0
 6W2  CONST_06  C1   C2  C3  C4     0.00   0.0  0
 6W2  CONST_07  C1   C6  C5  C4     0.00   0.0  0
 6W2  CONST_08  C6   C5  C4  C3     0.00   0.0  0
 6W2  CONST_09  C6   C1  C2  C3     0.00   0.0  0
 6W2  CONST_10  C5   C4  C3  C2     0.00   0.0  0
 6W2  CONST_11  C5   C6  C1  C2     0.00   0.0  0
 6W2  CONST_12  C2   C3  C4  S    180.00   0.0  0
 6W2  CONST_13  C6   C5  C4  S    180.00   0.0  0
 6W2  CONST_14  C9   S1  C7  N    180.00   0.0  0
 6W2  CONST_15  C8   N1  C7  N    180.00   0.0  0
 6W2  CONST_16  O    C1  C2  C3   180.00   0.0  0
 6W2  CONST_17  O    C1  C6  C5   180.00   0.0  0
 6W2  CONST_18  H9   C9  S1  C7   180.00   0.0  0
 6W2  CONST_19  H8   C8  N1  C7   180.00   0.0  0
 6W2  CONST_20  H2   C2  C3  C4   180.00   0.0  0
 6W2  CONST_21  H6   C6  C5  C4   180.00   0.0  0
 6W2  CONST_22  H5   C5  C4  C3   180.00   0.0  0
 6W2  CONST_23  H3   C3  C4  C5   180.00   0.0  0
 6W2  CONST_24  S1   C7  N   S    180.00   0.0  0
 6W2  CONST_25  N1   C7  N   S      0.00   0.0  0
 6W2  CONST_26  H    N   C7  S1     0.00   0.0  0
 6W2  Var_01    C3   C4  S   O2   -33.04  30.0  2
 6W2  Var_02    C4   S   N   C7    58.55  30.0  1
 6W2  Var_03    HC1  C   O   C1  -179.57  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
 6W2  plan-1  N   0.020
 6W2  plan-1  C7  0.020
 6W2  plan-1  S1  0.020
 6W2  plan-1  C9  0.020
 6W2  plan-1  C8  0.020
 6W2  plan-1  N1  0.020
 6W2  plan-1  H9  0.020
 6W2  plan-1  H8  0.020
 6W2  plan-2  S   0.020
 6W2  plan-2  C4  0.020
 6W2  plan-2  C3  0.020
 6W2  plan-2  C2  0.020
 6W2  plan-2  C5  0.020
 6W2  plan-2  C6  0.020
 6W2  plan-2  C1  0.020
 6W2  plan-2  O   0.020
 6W2  plan-2  H3  0.020
 6W2  plan-2  H5  0.020
 6W2  plan-2  H2  0.020
 6W2  plan-2  H6  0.020
 6W2  plan-3  S   0.020
 6W2  plan-3  N   0.020
 6W2  plan-3  C7  0.020
 6W2  plan-3  H   0.020

