# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 15:00:10 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 5-[1-(4-methoxyphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=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
 82E  82E  5-[1-(4-methoxyphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide  ligand  34  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_82E
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
 82E  N1    N  NC2   0  -0.870  -5.7783   1.0701   1.4477
 82E  S2    S  S     0   1.367  -5.2918   0.8324  -0.0977
 82E  O5    O  OS    0  -0.646  -6.3452   0.0801  -0.7510
 82E  O6    O  OS    0  -0.655  -4.8656   2.1274  -0.5974
 82E  C7    C  CR5   0  -0.453  -3.8598  -0.1715  -0.0788
 82E  C8    C  CR15  0  -0.127  -3.7983  -1.5329  -0.0393
 82E  C9    C  CR15  0  -0.197  -2.4662  -1.9976   0.0139
 82E  C10   C  CR5   0  -0.230  -1.5480  -0.9796   0.0132
 82E  S11   S  S2    0   0.315  -2.3081   0.5606  -0.0572
 82E  C12   C  CR5   0   0.178  -0.1078  -1.1015   0.0451
 82E  N13   N  N     0  -0.298   0.5058  -2.3059   0.1208
 82E  N14   N  N     0  -0.081   1.7745  -2.1312   0.1305
 82E  N15   N  NR5   0  -0.397   2.0180  -0.8282   0.0621
 82E  C16   C  CR15  0  -0.096   0.8660  -0.1346   0.0063
 82E  C17   C  CR6   0   0.373   3.3494  -0.3445   0.0508
 82E  C18   C  CR16  0  -0.283   4.4150  -1.2394   0.1056
 82E  C19   C  CR16  0  -0.331   5.7106  -0.7672   0.0911
 82E  C20   C  CR6   0   0.389   5.9726   0.6036   0.0204
 82E  C21   C  CR16  0  -0.377   4.9026   1.4927  -0.0325
 82E  C22   C  CR16  0  -0.300   3.5996   1.0156  -0.0164
 82E  O23   O  O2    0  -0.465   7.2643   0.9660   0.0089
 82E  C24   C  CH3   0  -0.440   7.5807   2.3437  -0.0597
 82E  H1N1  H  HNC2  0   0.421  -6.0961   0.2308   1.9189
 82E  H2N1  H  HNC2  0   0.419  -5.1194   1.5912   2.0148
 82E  H8    H  HCR5  0   0.298  -4.6637  -2.1795  -0.0502
 82E  H9    H  HCR5  0   0.281  -2.1946  -3.0424   0.0428
 82E  H16   H  HCR5  0   0.330   0.8143   0.9383  -0.0550
 82E  H18   H  HCR6  0   0.288   4.2413  -2.3042   0.1590
 82E  H19   H  HCR6  0   0.276   6.5354  -1.4666   0.1342
 82E  H21   H  HCR6  0   0.291   5.0528   2.5616  -0.0867
 82E  H22   H  HCR6  0   0.290   2.7954   1.7370  -0.0573
 82E  H124  H  HCH3  0   0.232   7.1941   2.8932   0.8023
 82E  H224  H  HCH3  0   0.264   8.6655   2.4110  -0.0605
 82E  H324  H  HCH3  0   0.232   7.1988   2.8043  -0.9744

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
 82E  C24  O23   single    1.415  0.020  1.415
 82E  O23  C20   single    1.342  0.020  1.342
 82E  C20  C19   aromatic  1.397  0.020  1.397
 82E  C20  C21   aromatic  1.392  0.020  1.392
 82E  C19  C18   aromatic  1.379  0.020  1.379
 82E  C21  C22   aromatic  1.388  0.020  1.388
 82E  C18  C17   aromatic  1.393  0.020  1.393
 82E  C22  C17   aromatic  1.385  0.020  1.385
 82E  C17  N15   single    1.417  0.020  1.417
 82E  N15  C16   aromatic  1.346  0.020  1.346
 82E  N15  N14   aromatic  1.327  0.020  1.327
 82E  C16  C12   aromatic  1.373  0.020  1.373
 82E  N14  N13   aromatic  1.281  0.020  1.281
 82E  C12  N13   aromatic  1.354  0.020  1.354
 82E  C12  C10   single    1.446  0.020  1.446
 82E  C10  C9    aromatic  1.371  0.020  1.371
 82E  C10  S11   aromatic  1.719  0.020  1.719
 82E  C9   C8    aromatic  1.412  0.020  1.412
 82E  S11  C7    aromatic  1.716  0.020  1.716
 82E  O6   S2    double    1.452  0.020  1.452
 82E  C8   C7    aromatic  1.363  0.020  1.363
 82E  C7   S2    single    1.749  0.020  1.749
 82E  S2   O5    double    1.450  0.020  1.450
 82E  S2   N1    single    1.637  0.020  1.637
 82E  N1   H1N1  single    0.890  0.020  1.040
 82E  N1   H2N1  single    0.890  0.020  1.040
 82E  C8   H8    single    0.930  0.020  1.080
 82E  C9   H9    single    0.930  0.020  1.080
 82E  C16  H16   single    0.930  0.020  1.080
 82E  C18  H18   single    0.930  0.020  1.080
 82E  C19  H19   single    0.930  0.020  1.080
 82E  C21  H21   single    0.930  0.020  1.080
 82E  C22  H22   single    0.930  0.020  1.080
 82E  C24  H124  single    0.970  0.020  1.090
 82E  C24  H224  single    0.970  0.020  1.090
 82E  C24  H324  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
 82E  H2N1  N1   H1N1  111.68  3.000
 82E  H2N1  N1   S2    114.17  3.000
 82E  H1N1  N1   S2    114.31  3.000
 82E  C7    S2   O6    105.98  3.000
 82E  C7    S2   O5    107.57  3.000
 82E  O6    S2   O5    121.39  3.000
 82E  O5    S2   N1    106.54  3.000
 82E  C7    S2   N1    108.45  3.000
 82E  O6    S2   N1    106.41  3.000
 82E  S11   C7   C8    112.64  3.000
 82E  C8    C7   S2    127.62  3.000
 82E  S11   C7   S2    119.71  3.000
 82E  H8    C8   C9    124.00  3.000
 82E  H8    C8   C7    124.14  3.000
 82E  C9    C8   C7    111.86  3.000
 82E  H9    C9   C10   123.36  3.000
 82E  H9    C9   C8    123.83  3.000
 82E  C10   C9   C8    112.80  3.000
 82E  C12   C10  S11   121.13  3.000
 82E  S11   C10  C9    111.67  3.000
 82E  C12   C10  C9    127.20  3.000
 82E  C10   S11  C7     91.04  3.000
 82E  C16   C12  N13   107.86  3.000
 82E  N13   C12  C10   121.85  3.000
 82E  C16   C12  C10   130.29  3.000
 82E  N14   N13  C12   109.15  3.000
 82E  N15   N14  N13   108.38  3.000
 82E  C17   N15  C16   128.92  3.000
 82E  C16   N15  N14   110.55  3.000
 82E  C17   N15  N14   120.53  3.000
 82E  H16   C16  N15   123.88  3.000
 82E  H16   C16  C12   132.06  3.000
 82E  N15   C16  C12   104.07  3.000
 82E  C22   C17  C18   119.66  3.000
 82E  C22   C17  N15   120.38  3.000
 82E  C18   C17  N15   119.96  3.000
 82E  H18   C18  C19   119.29  3.000
 82E  H18   C18  C17   120.82  3.000
 82E  C19   C18  C17   119.90  3.000
 82E  H19   C19  C20   119.55  3.000
 82E  H19   C19  C18   119.62  3.000
 82E  C20   C19  C18   120.84  3.000
 82E  O23   C20  C21   124.55  3.000
 82E  C21   C20  C19   118.97  3.000
 82E  O23   C20  C19   116.48  3.000
 82E  H21   C21  C22   118.11  3.000
 82E  H21   C21  C20   121.78  3.000
 82E  C22   C21  C20   120.11  3.000
 82E  H22   C22  C21   117.95  3.000
 82E  H22   C22  C17   121.52  3.000
 82E  C21   C22  C17   120.53  3.000
 82E  C24   O23  C20   118.60  3.000
 82E  H324  C24  H224  108.79  3.000
 82E  H324  C24  H124  108.94  3.000
 82E  H224  C24  H124  108.81  3.000
 82E  H324  C24  O23   111.88  3.000
 82E  H224  C24  O23   106.47  3.000
 82E  H124  C24  O23   111.85  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
 82E  CONST_01  C12   C10  S11  C7   180.00   0.0  0
 82E  CONST_02  C9    C10  S11  C7     0.00   0.0  0
 82E  CONST_03  C10   C9   C8   C7     0.00   0.0  0
 82E  CONST_04  C12   C10  C9   C8   180.00   0.0  0
 82E  CONST_05  S11   C10  C9   C8     0.00   0.0  0
 82E  CONST_06  C10   S11  C7   C8     0.00   0.0  0
 82E  CONST_07  C16   C12  C10  C9   180.00   0.0  0
 82E  CONST_08  N13   C12  C10  C9     0.00   0.0  0
 82E  CONST_09  S11   C7   C8   C9     0.00   0.0  0
 82E  CONST_10  N15   C16  C12  C10  180.00   0.0  0
 82E  CONST_11  N14   N13  C12  C10  180.00   0.0  0
 82E  CONST_12  C16   C12  C10  S11    0.00   0.0  0
 82E  CONST_13  N13   C12  C10  S11  180.00   0.0  0
 82E  CONST_14  C17   N15  C16  C12  180.00   0.0  0
 82E  CONST_15  N14   N15  C16  C12    0.00   0.0  0
 82E  CONST_16  N15   N14  N13  C12    0.00   0.0  0
 82E  CONST_17  C17   N15  N14  N13  180.00   0.0  0
 82E  CONST_18  C16   N15  N14  N13    0.00   0.0  0
 82E  CONST_19  N15   C16  C12  N13    0.00   0.0  0
 82E  CONST_20  C18   C17  N15  N14    0.00   0.0  0
 82E  CONST_21  C22   C17  N15  N14  180.00   0.0  0
 82E  CONST_22  C16   C12  N13  N14    0.00   0.0  0
 82E  CONST_23  C19   C18  C17  N15  180.00   0.0  0
 82E  CONST_24  C21   C22  C17  N15  180.00   0.0  0
 82E  CONST_25  C18   C17  N15  C16  180.00   0.0  0
 82E  CONST_26  C22   C17  N15  C16    0.00   0.0  0
 82E  CONST_27  C20   C19  C18  C17    0.00   0.0  0
 82E  CONST_28  C20   C21  C22  C17    0.00   0.0  0
 82E  CONST_29  C21   C20  C19  C18    0.00   0.0  0
 82E  CONST_30  C21   C22  C17  C18    0.00   0.0  0
 82E  CONST_31  C22   C21  C20  C19    0.00   0.0  0
 82E  CONST_32  C22   C17  C18  C19    0.00   0.0  0
 82E  CONST_33  C10   S11  C7   S2   180.00   0.0  0
 82E  CONST_34  C9    C8   C7   S2   180.00   0.0  0
 82E  CONST_35  O23   C20  C19  C18  180.00   0.0  0
 82E  CONST_36  O23   C20  C21  C22  180.00   0.0  0
 82E  CONST_37  H9    C9   C8   C7   180.00   0.0  0
 82E  CONST_38  H16   C16  C12  C10    0.00   0.0  0
 82E  CONST_39  H8    C8   C9   C10  180.00   0.0  0
 82E  CONST_40  H18   C18  C17  N15    0.00   0.0  0
 82E  CONST_41  H22   C22  C17  N15    0.00   0.0  0
 82E  CONST_42  H19   C19  C18  C17  180.00   0.0  0
 82E  CONST_43  H21   C21  C22  C17  180.00   0.0  0
 82E  Var_01    S11   C7   S2   N1   -92.65  30.0  3
 82E  Var_02    H1N1  N1   S2   C7   -65.84  30.0  3
 82E  Var_03    H124  C24  O23  C20   61.44  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
 82E  plan-1  S2   0.020
 82E  plan-1  C7   0.020
 82E  plan-1  C8   0.020
 82E  plan-1  C9   0.020
 82E  plan-1  C10  0.020
 82E  plan-1  S11  0.020
 82E  plan-1  C12  0.020
 82E  plan-1  H8   0.020
 82E  plan-1  H9   0.020
 82E  plan-2  C10  0.020
 82E  plan-2  C12  0.020
 82E  plan-2  N13  0.020
 82E  plan-2  N14  0.020
 82E  plan-2  N15  0.020
 82E  plan-2  C16  0.020
 82E  plan-2  C17  0.020
 82E  plan-2  H16  0.020
 82E  plan-3  N15  0.020
 82E  plan-3  C17  0.020
 82E  plan-3  C18  0.020
 82E  plan-3  C19  0.020
 82E  plan-3  C20  0.020
 82E  plan-3  C21  0.020
 82E  plan-3  C22  0.020
 82E  plan-3  O23  0.020
 82E  plan-3  H18  0.020
 82E  plan-3  H19  0.020
 82E  plan-3  H21  0.020
 82E  plan-3  H22  0.020

