# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 14:58:28 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 5-[1-(naphthalen-1-yl)-1H-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc4ccccc34
#
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
 9FK  9FK  5-[1-(naphthalen-1-yl)-1H-1,2,3-triazol-4-yl]thiophene-2-sulfonamide  ligand  36  24  .  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_9FK
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
 9FK  O22  O  OS    0  -0.654  -6.5043  -0.0547  -0.5469
 9FK  S21  S  S     0   1.369  -5.4921   0.3512   0.4127
 9FK  O23  O  OS    0  -0.652  -5.2547   1.7694   0.6422
 9FK  N24  N  NC2   0  -0.881  -5.8218  -0.4818   1.7948
 9FK  C19  C  CR5   0  -0.463  -3.9478  -0.3121  -0.0550
 9FK  S20  S  S2    0   0.326  -2.5218   0.6218   0.1315
 9FK  C16  C  CR5   0  -0.227  -1.5710  -0.6464  -0.5296
 9FK  C17  C  CR15  0  -0.198  -2.3395  -1.7254  -0.8864
 9FK  C18  C  CR15  0  -0.113  -3.7091  -1.5335  -0.6123
 9FK  C14  C  CR5   0   0.174  -0.1388  -0.5139  -0.6823
 9FK  C15  C  CR15  0  -0.088   0.7330   0.4178  -0.1751
 9FK  N11  N  NR5   0  -0.388   1.9314   0.0271  -0.6432
 9FK  N12  N  N     0  -0.081   1.8162  -1.0666  -1.3908
 9FK  N13  N  N     0  -0.303   0.5806  -1.3993  -1.4146
 9FK  C10  C  CR6   0   0.296   3.1854   0.6667  -0.4671
 9FK  C9   C  CR16  0  -0.279   3.3223   1.9564  -0.8996
 9FK  C8   C  CR16  0  -0.267   4.5505   2.6243  -0.7410
 9FK  C7   C  CR16  0  -0.301   5.6115   1.9786  -0.1713
 9FK  C4   C  CR66  0   0.093   5.4905   0.6461   0.2863
 9FK  C3   C  CR66  0   0.116   4.2505  -0.0352   0.1543
 9FK  C5   C  CR16  0  -0.307   6.5823  -0.0210   0.8895
 9FK  C6   C  CR16  0  -0.250   6.4492  -1.2985   1.3569
 9FK  C1   C  CR16  0  -0.249   5.2117  -1.9638   1.2461
 9FK  C2   C  CR16  0  -0.297   4.1378  -1.3526   0.6583
 9FK  H18  H  HCR5  0   0.299  -4.4773  -2.2655  -0.8159
 9FK  H17  H  HCR5  0   0.282  -1.9324  -2.6237  -1.3260
 9FK  H15  H  HCR5  0   0.329   0.6075   1.2752   0.4646
 9FK  H9   H  HCR6  0   0.288   2.4910   2.4595  -1.3761
 9FK  H8   H  HCR6  0   0.273   4.6490   3.6439  -1.0868
 9FK  H7   H  HCR6  0   0.267   6.5627   2.4840  -0.0597
 9FK  H5   H  HCR6  0   0.263   7.5273   0.5010   0.9775
 9FK  H2   H  HCR6  0   0.252   3.2019  -1.8887   0.5849
 9FK  H6   H  HCR6  0   0.265   7.2895  -1.8006   1.8173
 9FK  H1   H  HCR6  0   0.267   5.1084  -2.9698   1.6306
 9FK  HN1  H  HNC2  0   0.418  -5.2679  -0.1706   2.5861
 9FK  HN2  H  HNC2  0   0.423  -6.8118  -0.4535   2.0210

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
 9FK  O22  S21  double    1.453  0.020  1.453
 9FK  S21  O23  double    1.456  0.020  1.456
 9FK  S21  N24  single    1.647  0.020  1.647
 9FK  S21  C19  single    1.745  0.020  1.745
 9FK  C19  S20  aromatic  1.715  0.020  1.715
 9FK  C19  C18  aromatic  1.364  0.020  1.364
 9FK  S20  C16  aromatic  1.717  0.020  1.717
 9FK  C16  C17  aromatic  1.372  0.020  1.372
 9FK  C16  C14  single    1.446  0.020  1.446
 9FK  C17  C18  aromatic  1.410  0.020  1.410
 9FK  C14  C15  aromatic  1.373  0.020  1.373
 9FK  C14  N13  aromatic  1.356  0.020  1.356
 9FK  C15  N11  aromatic  1.345  0.020  1.345
 9FK  N11  N12  aromatic  1.330  0.020  1.330
 9FK  N11  C10  single    1.419  0.020  1.419
 9FK  N12  N13  aromatic  1.280  0.020  1.280
 9FK  C10  C9   aromatic  1.367  0.020  1.367
 9FK  C10  C3   aromatic  1.419  0.020  1.419
 9FK  C9   C8   aromatic  1.407  0.020  1.407
 9FK  C8   C7   aromatic  1.366  0.020  1.366
 9FK  C7   C4   aromatic  1.414  0.020  1.414
 9FK  C4   C3   aromatic  1.421  0.020  1.421
 9FK  C4   C5   aromatic  1.414  0.020  1.414
 9FK  C3   C2   aromatic  1.415  0.020  1.415
 9FK  C5   C6   aromatic  1.367  0.020  1.367
 9FK  C6   C1   aromatic  1.409  0.020  1.409
 9FK  C1   C2   aromatic  1.368  0.020  1.368
 9FK  N24  HN1  single    0.890  0.020  1.040
 9FK  N24  HN2  single    0.890  0.020  1.040
 9FK  C18  H18  single    0.930  0.020  1.080
 9FK  C17  H17  single    0.930  0.020  1.080
 9FK  C15  H15  single    0.930  0.020  1.080
 9FK  C9   H9   single    0.930  0.020  1.080
 9FK  C8   H8   single    0.930  0.020  1.080
 9FK  C7   H7   single    0.930  0.020  1.080
 9FK  C5   H5   single    0.930  0.020  1.080
 9FK  C2   H2   single    0.930  0.020  1.080
 9FK  C6   H6   single    0.930  0.020  1.080
 9FK  C1   H1   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
 9FK  C19  S21  N24  102.12  3.000
 9FK  C19  S21  O23  105.56  3.000
 9FK  N24  S21  O23  113.14  3.000
 9FK  C19  S21  O22  109.48  3.000
 9FK  N24  S21  O22  105.88  3.000
 9FK  O23  S21  O22  119.33  3.000
 9FK  HN2  N24  HN1  110.47  3.000
 9FK  HN2  N24  S21  111.58  3.000
 9FK  HN1  N24  S21  112.95  3.000
 9FK  C18  C19  S20  112.75  3.000
 9FK  C18  C19  S21  127.23  3.000
 9FK  S20  C19  S21  119.99  3.000
 9FK  C16  S20  C19   90.94  3.000
 9FK  C14  C16  C17  126.82  3.000
 9FK  C14  C16  S20  121.41  3.000
 9FK  C17  C16  S20  111.76  3.000
 9FK  H17  C17  C18  123.96  3.000
 9FK  H17  C17  C16  123.30  3.000
 9FK  C18  C17  C16  112.74  3.000
 9FK  H18  C18  C17  124.18  3.000
 9FK  H18  C18  C19  124.02  3.000
 9FK  C17  C18  C19  111.80  3.000
 9FK  N13  C14  C15  107.80  3.000
 9FK  N13  C14  C16  121.51  3.000
 9FK  C15  C14  C16  130.68  3.000
 9FK  H15  C15  N11  122.81  3.000
 9FK  H15  C15  C14  133.28  3.000
 9FK  N11  C15  C14  103.90  3.000
 9FK  C10  N11  N12  121.14  3.000
 9FK  C10  N11  C15  127.86  3.000
 9FK  N12  N11  C15  110.94  3.000
 9FK  N13  N12  N11  107.93  3.000
 9FK  N12  N13  C14  109.42  3.000
 9FK  C3   C10  C9   122.01  3.000
 9FK  C3   C10  N11  119.66  3.000
 9FK  C9   C10  N11  118.33  3.000
 9FK  H9   C9   C8   119.96  3.000
 9FK  H9   C9   C10  120.06  3.000
 9FK  C8   C9   C10  119.97  3.000
 9FK  H8   C8   C7   120.54  3.000
 9FK  H8   C8   C9   119.42  3.000
 9FK  C7   C8   C9   120.03  3.000
 9FK  H7   C7   C4   118.79  3.000
 9FK  H7   C7   C8   120.30  3.000
 9FK  C4   C7   C8   120.91  3.000
 9FK  C5   C4   C3   119.15  3.000
 9FK  C5   C4   C7   121.09  3.000
 9FK  C3   C4   C7   119.76  3.000
 9FK  C2   C3   C4   118.87  3.000
 9FK  C2   C3   C10  123.83  3.000
 9FK  C4   C3   C10  117.29  3.000
 9FK  H5   C5   C6   120.50  3.000
 9FK  H5   C5   C4   118.74  3.000
 9FK  C6   C5   C4   120.76  3.000
 9FK  H6   C6   C1   119.76  3.000
 9FK  H6   C6   C5   120.25  3.000
 9FK  C1   C6   C5   119.99  3.000
 9FK  H1   C1   C2   119.54  3.000
 9FK  H1   C1   C6   119.65  3.000
 9FK  C2   C1   C6   120.80  3.000
 9FK  H2   C2   C1   119.15  3.000
 9FK  H2   C2   C3   120.43  3.000
 9FK  C1   C2   C3   120.42  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
 9FK  CONST_01  C17  C16  S20  C19    0.00   0.0  0
 9FK  CONST_02  C14  C16  S20  C19  180.00   0.0  0
 9FK  CONST_03  C16  C17  C18  C19    0.00   0.0  0
 9FK  CONST_04  C17  C18  C19  S20    0.00   0.0  0
 9FK  CONST_05  C18  C17  C16  S20    0.00   0.0  0
 9FK  CONST_06  C15  C14  C16  S20    0.00   0.0  0
 9FK  CONST_07  N13  C14  C16  S20  180.00   0.0  0
 9FK  CONST_08  C18  C19  S20  C16    0.00   0.0  0
 9FK  CONST_09  N11  C15  C14  C16  180.00   0.0  0
 9FK  CONST_10  N12  N13  C14  C16  180.00   0.0  0
 9FK  CONST_11  C15  C14  C16  C17  180.00   0.0  0
 9FK  CONST_12  N13  C14  C16  C17    0.00   0.0  0
 9FK  CONST_13  C14  C16  C17  C18  180.00   0.0  0
 9FK  CONST_14  N12  N11  C15  C14    0.00   0.0  0
 9FK  CONST_15  C10  N11  C15  C14  180.00   0.0  0
 9FK  CONST_16  N11  N12  N13  C14    0.00   0.0  0
 9FK  CONST_17  N12  N13  C14  C15    0.00   0.0  0
 9FK  CONST_18  N13  N12  N11  C15    0.00   0.0  0
 9FK  CONST_21  N13  C14  C15  N11    0.00   0.0  0
 9FK  CONST_22  C8   C9   C10  N11  180.00   0.0  0
 9FK  CONST_23  C4   C3   C10  N11  180.00   0.0  0
 9FK  CONST_24  C2   C3   C10  N11    0.00   0.0  0
 9FK  CONST_27  C10  N11  N12  N13  180.00   0.0  0
 9FK  CONST_28  C7   C8   C9   C10    0.00   0.0  0
 9FK  CONST_29  C7   C4   C3   C10    0.00   0.0  0
 9FK  CONST_30  C5   C4   C3   C10  180.00   0.0  0
 9FK  CONST_31  C1   C2   C3   C10  180.00   0.0  0
 9FK  CONST_32  C4   C3   C10  C9     0.00   0.0  0
 9FK  CONST_33  C2   C3   C10  C9   180.00   0.0  0
 9FK  CONST_34  C4   C7   C8   C9     0.00   0.0  0
 9FK  CONST_35  C3   C10  C9   C8     0.00   0.0  0
 9FK  CONST_36  C3   C4   C7   C8     0.00   0.0  0
 9FK  CONST_37  C5   C4   C7   C8   180.00   0.0  0
 9FK  CONST_38  C2   C3   C4   C7   180.00   0.0  0
 9FK  CONST_39  C6   C5   C4   C7   180.00   0.0  0
 9FK  CONST_40  C1   C2   C3   C4     0.00   0.0  0
 9FK  CONST_41  C1   C6   C5   C4     0.00   0.0  0
 9FK  CONST_42  C6   C5   C4   C3     0.00   0.0  0
 9FK  CONST_43  C6   C1   C2   C3     0.00   0.0  0
 9FK  CONST_44  C2   C3   C4   C5     0.00   0.0  0
 9FK  CONST_45  C2   C1   C6   C5     0.00   0.0  0
 9FK  CONST_46  C16  S20  C19  S21  180.00   0.0  0
 9FK  CONST_47  C17  C18  C19  S21  180.00   0.0  0
 9FK  CONST_48  H17  C17  C18  C19  180.00   0.0  0
 9FK  CONST_49  H18  C18  C19  S20  180.00   0.0  0
 9FK  CONST_50  H15  C15  C14  C16    0.00   0.0  0
 9FK  CONST_51  H9   C9   C10  N11    0.00   0.0  0
 9FK  CONST_52  H8   C8   C9   C10  180.00   0.0  0
 9FK  CONST_53  H2   C2   C3   C10    0.00   0.0  0
 9FK  CONST_54  H7   C7   C8   C9   180.00   0.0  0
 9FK  CONST_55  H5   C5   C4   C7     0.00   0.0  0
 9FK  CONST_56  H6   C6   C5   C4   180.00   0.0  0
 9FK  CONST_57  H1   C1   C2   C3   180.00   0.0  0
 9FK  Var_01    S20  C19  S21  O22  141.25  30.0  2
 9FK  Var_02    HN1  N24  S21  C19   74.58  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
 9FK  plan-1  S21  0.020
 9FK  plan-1  C19  0.020
 9FK  plan-1  S20  0.020
 9FK  plan-1  C16  0.020
 9FK  plan-1  C17  0.020
 9FK  plan-1  C18  0.020
 9FK  plan-1  C14  0.020
 9FK  plan-1  H18  0.020
 9FK  plan-1  H17  0.020
 9FK  plan-2  C16  0.020
 9FK  plan-2  C14  0.020
 9FK  plan-2  C15  0.020
 9FK  plan-2  N11  0.020
 9FK  plan-2  N12  0.020
 9FK  plan-2  N13  0.020
 9FK  plan-2  C10  0.020
 9FK  plan-2  H15  0.020
 9FK  plan-3  N11  0.020
 9FK  plan-3  C10  0.020
 9FK  plan-3  C9   0.020
 9FK  plan-3  C8   0.020
 9FK  plan-3  C7   0.020
 9FK  plan-3  C4   0.020
 9FK  plan-3  C3   0.020
 9FK  plan-3  C5   0.020
 9FK  plan-3  C6   0.020
 9FK  plan-3  C1   0.020
 9FK  plan-3  C2   0.020
 9FK  plan-3  H9   0.020
 9FK  plan-3  H8   0.020
 9FK  plan-3  H7   0.020
 9FK  plan-3  H5   0.020
 9FK  plan-3  H2   0.020
 9FK  plan-3  H6   0.020
 9FK  plan-3  H1   0.020

