# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 21:17:33 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 5-[1-(3-cyanophenyl)-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)c3cccc(c3)C#N
#
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
 X0Q  X0Q  5-[1-(3-cyanophenyl)-1H-1,2,3-triazol-4-yl]thiophene-2-sulfonamide  ligand  31  22  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X0Q
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
 X0Q  O22   O  OS    0  -0.664  -6.1879  -0.6452  -0.7673
 X0Q  S21   S  S     0   1.371  -5.2496   0.3751  -0.3485
 X0Q  O23   O  OS    0  -0.587  -4.9856   1.5545  -1.1492
 X0Q  N24   N  NC2   0  -0.891  -5.7800   0.9215   1.1049
 X0Q  C19   C  CR5   0  -0.423  -3.7048  -0.4082  -0.1028
 X0Q  S20   S  S2    0   0.278  -2.2559   0.5004  -0.2248
 X0Q  C16   C  CR5   0  -0.250  -1.3212  -0.8841   0.1766
 X0Q  C17   C  CR15  0  -0.056  -2.1073  -1.9868   0.3820
 X0Q  C18   C  CR15  0  -0.174  -3.4821  -1.7133   0.2206
 X0Q  C14   C  CR5   0   0.096   0.1208  -0.8132   0.2512
 X0Q  C15   C  CR15  0  -0.053   0.9665   0.2488   0.0603
 X0Q  N11   N  NR5   0  -0.475   2.1926  -0.2730   0.2533
 X0Q  N12   N  N     0   0.014   2.1149  -1.5677   0.5441
 X0Q  N13   N  N     0  -0.195   0.8797  -1.8983   0.5437
 X0Q  C10   C  CR6   0   0.299   3.4426   0.3743   0.1907
 X0Q  C9    C  CR16  0  -0.297   3.5500   1.7043   0.5729
 X0Q  C8    C  CR16  0  -0.258   4.7790   2.3398   0.4989
 X0Q  C7    C  CR16  0  -0.201   5.9000   1.6534   0.0671
 X0Q  C4    C  CR6   0  -0.090   5.7810   0.3147  -0.3004
 X0Q  C3    C  CR16  0  -0.182   4.5507  -0.3316  -0.2486
 X0Q  C5    C  CSP   0   0.030   6.9326  -0.4054  -0.7447
 X0Q  N22   N  NS    0  -0.207   7.8630  -0.9817  -1.1006
 X0Q  H242  H  HNC2  0   0.427  -5.9920   0.1983   1.7797
 X0Q  H241  H  HNC2  0   0.423  -5.2212   1.6606   1.5101
 X0Q  H18   H  HCR5  0   0.271  -4.2606  -2.4521   0.3361
 X0Q  H17   H  HCR5  0   0.289  -1.7159  -2.9599   0.6358
 X0Q  H15   H  HCR5  0   0.344   0.7950   1.2741  -0.2169
 X0Q  H9    H  HCR6  0   0.292   2.6867   2.2382   0.9474
 X0Q  H3    H  HCR6  0   0.294   4.4628  -1.3667  -0.5462
 X0Q  H8    H  HCR6  0   0.282   4.8649   3.3754   0.7963
 X0Q  H7    H  HCR6  0   0.293   6.8619   2.1440   0.0187

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
 X0Q  O22  S21   double    1.448  0.020  1.448
 X0Q  S21  O23   double    1.450  0.020  1.450
 X0Q  S21  N24   single    1.641  0.020  1.641
 X0Q  S21  C19   single    1.749  0.020  1.749
 X0Q  C19  S20   aromatic  1.714  0.020  1.714
 X0Q  C19  C18   aromatic  1.363  0.020  1.363
 X0Q  S20  C16   aromatic  1.718  0.020  1.718
 X0Q  C16  C17   aromatic  1.370  0.020  1.370
 X0Q  C16  C14   single    1.446  0.020  1.446
 X0Q  C17  C18   aromatic  1.411  0.020  1.411
 X0Q  C14  C15   aromatic  1.371  0.020  1.371
 X0Q  C14  N13   aromatic  1.356  0.020  1.356
 X0Q  C15  N11   aromatic  1.346  0.020  1.346
 X0Q  N11  N12   aromatic  1.329  0.020  1.329
 X0Q  N11  C10   single    1.409  0.020  1.409
 X0Q  N12  N13   aromatic  1.279  0.020  1.279
 X0Q  C10  C9    aromatic  1.388  0.020  1.388
 X0Q  C10  C3    aromatic  1.385  0.020  1.385
 X0Q  C9   C8    aromatic  1.386  0.020  1.386
 X0Q  C8   C7    aromatic  1.384  0.020  1.384
 X0Q  C7   C4    aromatic  1.393  0.020  1.393
 X0Q  C4   C3    aromatic  1.391  0.020  1.391
 X0Q  C4   C5    single    1.429  0.020  1.429
 X0Q  C5   N22   triple    1.151  0.020  1.151
 X0Q  N24  H242  single    0.890  0.020  1.040
 X0Q  N24  H241  single    0.890  0.020  1.040
 X0Q  C18  H18   single    0.930  0.020  1.080
 X0Q  C17  H17   single    0.930  0.020  1.080
 X0Q  C15  H15   single    0.930  0.020  1.080
 X0Q  C9   H9    single    0.930  0.020  1.080
 X0Q  C3   H3    single    0.930  0.020  1.080
 X0Q  C8   H8    single    0.930  0.020  1.080
 X0Q  C7   H7    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
 X0Q  C19   S21  N24   108.07  3.000
 X0Q  C19   S21  O23   106.32  3.000
 X0Q  N24   S21  O23   106.09  3.000
 X0Q  C19   S21  O22   107.30  3.000
 X0Q  N24   S21  O22   106.34  3.000
 X0Q  O23   S21  O22   122.11  3.000
 X0Q  H241  N24  H242  111.78  3.000
 X0Q  H241  N24  S21   114.81  3.000
 X0Q  H242  N24  S21   114.87  3.000
 X0Q  C18   C19  S20   112.72  3.000
 X0Q  C18   C19  S21   127.33  3.000
 X0Q  S20   C19  S21   119.93  3.000
 X0Q  C16   S20  C19    90.92  3.000
 X0Q  C14   C16  C17   127.18  3.000
 X0Q  C14   C16  S20   121.01  3.000
 X0Q  C17   C16  S20   111.81  3.000
 X0Q  H17   C17  C18   123.72  3.000
 X0Q  H17   C17  C16   123.57  3.000
 X0Q  C18   C17  C16   112.71  3.000
 X0Q  H18   C18  C17   123.91  3.000
 X0Q  H18   C18  C19   124.26  3.000
 X0Q  C17   C18  C19   111.84  3.000
 X0Q  N13   C14  C15   107.74  3.000
 X0Q  N13   C14  C16   122.01  3.000
 X0Q  C15   C14  C16   130.25  3.000
 X0Q  H15   C15  N11   123.46  3.000
 X0Q  H15   C15  C14   132.52  3.000
 X0Q  N11   C15  C14   103.98  3.000
 X0Q  C10   N11  N12   120.60  3.000
 X0Q  C10   N11  C15   128.57  3.000
 X0Q  N12   N11  C15   110.83  3.000
 X0Q  N13   N12  N11   107.96  3.000
 X0Q  N12   N13  C14   109.49  3.000
 X0Q  C3    C10  C9    120.92  3.000
 X0Q  C3    C10  N11   119.31  3.000
 X0Q  C9    C10  N11   119.77  3.000
 X0Q  H9    C9   C8    119.99  3.000
 X0Q  H9    C9   C10   120.43  3.000
 X0Q  C8    C9   C10   119.56  3.000
 X0Q  H8    C8   C7    119.80  3.000
 X0Q  H8    C8   C9    119.68  3.000
 X0Q  C7    C8   C9    120.51  3.000
 X0Q  H7    C7   C4    120.02  3.000
 X0Q  H7    C7   C8    120.65  3.000
 X0Q  C4    C7   C8    119.33  3.000
 X0Q  C5    C4   C3    119.36  3.000
 X0Q  C5    C4   C7    119.83  3.000
 X0Q  C3    C4   C7    120.82  3.000
 X0Q  H3    C3   C4    120.46  3.000
 X0Q  H3    C3   C10   120.69  3.000
 X0Q  C4    C3   C10   118.85  3.000
 X0Q  N22   C5   C4    180.00  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
 X0Q  CONST_01  C17   C16  S20  C19    0.00   0.0  0
 X0Q  CONST_02  C14   C16  S20  C19  180.00   0.0  0
 X0Q  CONST_03  C16   C17  C18  C19    0.00   0.0  0
 X0Q  CONST_04  C17   C18  C19  S20    0.00   0.0  0
 X0Q  CONST_05  C18   C17  C16  S20    0.00   0.0  0
 X0Q  CONST_06  C15   C14  C16  S20    0.00   0.0  0
 X0Q  CONST_07  N13   C14  C16  S20  180.00   0.0  0
 X0Q  CONST_08  C18   C19  S20  C16    0.00   0.0  0
 X0Q  CONST_09  N11   C15  C14  C16  180.00   0.0  0
 X0Q  CONST_10  N12   N13  C14  C16  180.00   0.0  0
 X0Q  CONST_11  C15   C14  C16  C17  180.00   0.0  0
 X0Q  CONST_12  N13   C14  C16  C17    0.00   0.0  0
 X0Q  CONST_13  C14   C16  C17  C18  180.00   0.0  0
 X0Q  CONST_14  N12   N11  C15  C14    0.00   0.0  0
 X0Q  CONST_15  C10   N11  C15  C14  180.00   0.0  0
 X0Q  CONST_16  N11   N12  N13  C14    0.00   0.0  0
 X0Q  CONST_17  N12   N13  C14  C15    0.00   0.0  0
 X0Q  CONST_18  N13   N12  N11  C15    0.00   0.0  0
 X0Q  CONST_21  N13   C14  C15  N11    0.00   0.0  0
 X0Q  CONST_22  C8    C9   C10  N11  180.00   0.0  0
 X0Q  CONST_23  C4    C3   C10  N11  180.00   0.0  0
 X0Q  CONST_26  C10   N11  N12  N13  180.00   0.0  0
 X0Q  CONST_27  C7    C8   C9   C10    0.00   0.0  0
 X0Q  CONST_28  C7    C4   C3   C10    0.00   0.0  0
 X0Q  CONST_29  C4    C3   C10  C9     0.00   0.0  0
 X0Q  CONST_30  C4    C7   C8   C9     0.00   0.0  0
 X0Q  CONST_31  C3    C10  C9   C8     0.00   0.0  0
 X0Q  CONST_32  C3    C4   C7   C8     0.00   0.0  0
 X0Q  CONST_33  C16   S20  C19  S21  180.00   0.0  0
 X0Q  CONST_34  C17   C18  C19  S21  180.00   0.0  0
 X0Q  CONST_35  C5    C4   C3   C10  180.00   0.0  0
 X0Q  CONST_36  C5    C4   C7   C8   180.00   0.0  0
 X0Q  CONST_37  H17   C17  C18  C19  180.00   0.0  0
 X0Q  CONST_38  H18   C18  C19  S20  180.00   0.0  0
 X0Q  CONST_39  H15   C15  C14  C16    0.00   0.0  0
 X0Q  CONST_40  H9    C9   C10  N11    0.00   0.0  0
 X0Q  CONST_41  H3    C3   C10  N11    0.00   0.0  0
 X0Q  CONST_42  H8    C8   C9   C10  180.00   0.0  0
 X0Q  CONST_43  H7    C7   C8   C9   180.00   0.0  0
 X0Q  Var_01    S20   C19  S21  O22  155.35  30.0  2
 X0Q  Var_02    H242  N24  S21  C19  -65.39  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
 X0Q  plan-1  S21  0.020
 X0Q  plan-1  C19  0.020
 X0Q  plan-1  S20  0.020
 X0Q  plan-1  C16  0.020
 X0Q  plan-1  C17  0.020
 X0Q  plan-1  C18  0.020
 X0Q  plan-1  C14  0.020
 X0Q  plan-1  H18  0.020
 X0Q  plan-1  H17  0.020
 X0Q  plan-2  C16  0.020
 X0Q  plan-2  C14  0.020
 X0Q  plan-2  C15  0.020
 X0Q  plan-2  N11  0.020
 X0Q  plan-2  N12  0.020
 X0Q  plan-2  N13  0.020
 X0Q  plan-2  C10  0.020
 X0Q  plan-2  H15  0.020
 X0Q  plan-3  N11  0.020
 X0Q  plan-3  C10  0.020
 X0Q  plan-3  C9   0.020
 X0Q  plan-3  C8   0.020
 X0Q  plan-3  C7   0.020
 X0Q  plan-3  C4   0.020
 X0Q  plan-3  C3   0.020
 X0Q  plan-3  C5   0.020
 X0Q  plan-3  N22  0.020
 X0Q  plan-3  H9   0.020
 X0Q  plan-3  H3   0.020
 X0Q  plan-3  H8   0.020
 X0Q  plan-3  H7   0.020

