# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 00:21:35 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 5-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(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
 Y0R  Y0R  5-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide  ligand  33  21  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Y0R
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
 Y0R  S1    S  S     0   1.365   4.9350  -0.5967  -0.2612
 Y0R  N2    N  NC2   0  -0.881   5.1796  -1.1441   1.2734
 Y0R  O5    O  OS    0  -0.640   5.9429   0.3584  -0.6908
 Y0R  O6    O  OS    0  -0.661   4.6771  -1.7782  -1.0673
 Y0R  C7    C  CR5   0  -0.451   3.4439   0.2921  -0.0871
 Y0R  S8    S  S2    0   0.317   1.9390  -0.5313  -0.0330
 Y0R  C9    C  CR5   0  -0.223   1.0975   0.9578   0.1435
 Y0R  C10   C  CR15  0  -0.198   1.9553   2.0259   0.1650
 Y0R  C11   C  CR15  0  -0.124   3.3077   1.6432   0.0293
 Y0R  C12   C  CR5   0   0.171  -0.3450   0.9947   0.2361
 Y0R  C13   C  CR15  0  -0.089  -1.2741   0.0042   0.0348
 Y0R  N14   N  NR5   0  -0.388  -2.4525   0.6201   0.2376
 Y0R  N15   N  N     0  -0.079  -2.2703   1.8991   0.5434
 Y0R  N16   N  N     0  -0.302  -1.0115   2.1338   0.5424
 Y0R  C23   C  CH3   0  -0.720  -7.6929  -1.5988  -0.1697
 Y0R  C24   C  CR6   0   0.355  -3.7550   0.0743   0.1506
 Y0R  C25   C  CR16  0  -0.269  -4.8093   0.8730  -0.2692
 Y0R  C26   C  CR16  0  -0.291  -6.0802   0.3277  -0.3505
 Y0R  C27   C  CR6   0   0.098  -6.3208  -1.0085  -0.0368
 Y0R  C28   C  CR16  0  -0.291  -5.2430  -1.7869   0.3800
 Y0R  C29   C  CR16  0  -0.287  -3.9676  -1.2554   0.4836
 Y0R  H1N2  H  HNC2  0   0.424   5.7890  -1.9569   1.2912
 Y0R  H2N2  H  HNC2  0   0.418   5.5267  -0.4252   1.8999
 Y0R  H10   H  HCR5  0   0.281   1.6263   3.0499   0.2609
 Y0R  H11   H  HCR5  0   0.299   4.1340   2.3385   0.0160
 Y0R  H13   H  HCR5  0   0.330  -1.1892  -1.0311  -0.2491
 Y0R  H123  H  HCH3  0   0.254  -7.8291  -2.0376  -1.1603
 Y0R  H223  H  HCH3  0   0.248  -7.8605  -2.3897   0.5603
 Y0R  H323  H  HCH3  0   0.248  -8.4682  -0.8450  -0.0388
 Y0R  H25   H  HCR6  0   0.280  -4.6442   1.9083  -0.5335
 Y0R  H26   H  HCR6  0   0.261  -6.8993   0.9583  -0.6738
 Y0R  H28   H  HCR6  0   0.262  -5.4001  -2.8259   0.6419
 Y0R  H29   H  HCR6  0   0.284  -3.1538  -1.8763   0.8357

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
 Y0R  N2   S1    single    1.648  0.020  1.648
 Y0R  O6   S1    double    1.453  0.020  1.453
 Y0R  S1   C7    single    1.745  0.020  1.745
 Y0R  S1   O5    double    1.454  0.020  1.454
 Y0R  C7   C11   aromatic  1.363  0.020  1.363
 Y0R  C7   S8    aromatic  1.716  0.020  1.716
 Y0R  C11  C10   aromatic  1.412  0.020  1.412
 Y0R  S8   C9    aromatic  1.719  0.020  1.719
 Y0R  C10  C9    aromatic  1.370  0.020  1.370
 Y0R  C9   C12   single    1.446  0.020  1.446
 Y0R  N16  C12   aromatic  1.355  0.020  1.355
 Y0R  N16  N15   aromatic  1.280  0.020  1.280
 Y0R  C12  C13   aromatic  1.373  0.020  1.373
 Y0R  N15  N14   aromatic  1.328  0.020  1.328
 Y0R  C13  N14   aromatic  1.345  0.020  1.345
 Y0R  N14  C24   single    1.415  0.020  1.415
 Y0R  C29  C24   aromatic  1.387  0.020  1.387
 Y0R  C29  C28   aromatic  1.386  0.020  1.386
 Y0R  C24  C25   aromatic  1.388  0.020  1.388
 Y0R  C28  C27   aromatic  1.393  0.020  1.393
 Y0R  C25  C26   aromatic  1.385  0.020  1.385
 Y0R  C27  C26   aromatic  1.393  0.020  1.393
 Y0R  C27  C23   single    1.500  0.020  1.500
 Y0R  N2   H1N2  single    0.890  0.020  1.040
 Y0R  N2   H2N2  single    0.890  0.020  1.040
 Y0R  C10  H10   single    0.930  0.020  1.080
 Y0R  C11  H11   single    0.930  0.020  1.080
 Y0R  C13  H13   single    0.930  0.020  1.080
 Y0R  C23  H123  single    0.970  0.020  1.090
 Y0R  C23  H223  single    0.970  0.020  1.090
 Y0R  C23  H323  single    0.970  0.020  1.090
 Y0R  C25  H25   single    0.930  0.020  1.080
 Y0R  C26  H26   single    0.930  0.020  1.080
 Y0R  C28  H28   single    0.930  0.020  1.080
 Y0R  C29  H29   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
 Y0R  C7    S1   O6    108.54  3.000
 Y0R  C7    S1   O5    106.70  3.000
 Y0R  O6    S1   O5    119.56  3.000
 Y0R  O5    S1   N2    112.99  3.000
 Y0R  C7    S1   N2    101.72  3.000
 Y0R  O6    S1   N2    105.84  3.000
 Y0R  H2N2  N2   H1N2  110.54  3.000
 Y0R  H2N2  N2   S1    112.99  3.000
 Y0R  H1N2  N2   S1    111.78  3.000
 Y0R  C11   C7   S8    112.66  3.000
 Y0R  S8    C7   S1    120.54  3.000
 Y0R  C11   C7   S1    126.79  3.000
 Y0R  C9    S8   C7     90.97  3.000
 Y0R  C12   C9   C10   127.13  3.000
 Y0R  C12   C9   S8    121.13  3.000
 Y0R  C10   C9   S8    111.74  3.000
 Y0R  H10   C10  C11   123.87  3.000
 Y0R  H10   C10  C9    123.37  3.000
 Y0R  C11   C10  C9    112.76  3.000
 Y0R  H11   C11  C10   124.02  3.000
 Y0R  H11   C11  C7    124.11  3.000
 Y0R  C10   C11  C7    111.87  3.000
 Y0R  N16   C12  C13   107.87  3.000
 Y0R  C13   C12  C9    130.34  3.000
 Y0R  N16   C12  C9    121.78  3.000
 Y0R  H13   C13  N14   123.30  3.000
 Y0R  H13   C13  C12   132.76  3.000
 Y0R  N14   C13  C12   103.91  3.000
 Y0R  C24   N14  N15   120.80  3.000
 Y0R  C24   N14  C13   128.36  3.000
 Y0R  N15   N14  C13   110.83  3.000
 Y0R  N16   N15  N14   108.14  3.000
 Y0R  N15   N16  C12   109.25  3.000
 Y0R  H323  C23  H223  108.20  3.000
 Y0R  H323  C23  H123  107.36  3.000
 Y0R  H223  C23  H123  107.28  3.000
 Y0R  H323  C23  C27   111.61  3.000
 Y0R  H223  C23  C27   111.54  3.000
 Y0R  H123  C23  C27   110.66  3.000
 Y0R  C29   C24  C25   120.53  3.000
 Y0R  C25   C24  N14   119.74  3.000
 Y0R  C29   C24  N14   119.74  3.000
 Y0R  H25   C25  C26   120.17  3.000
 Y0R  H25   C25  C24   120.61  3.000
 Y0R  C26   C25  C24   119.22  3.000
 Y0R  H26   C26  C27   119.67  3.000
 Y0R  H26   C26  C25   118.82  3.000
 Y0R  C27   C26  C25   121.51  3.000
 Y0R  C28   C27  C26   118.00  3.000
 Y0R  C26   C27  C23   121.03  3.000
 Y0R  C28   C27  C23   120.96  3.000
 Y0R  H28   C28  C29   118.91  3.000
 Y0R  H28   C28  C27   119.74  3.000
 Y0R  C29   C28  C27   121.34  3.000
 Y0R  H29   C29  C28   119.75  3.000
 Y0R  H29   C29  C24   120.85  3.000
 Y0R  C28   C29  C24   119.39  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
 Y0R  CONST_01  C9    C10  C11  C7     0.00   0.0  0
 Y0R  CONST_02  C10   C9   S8   C7     0.00   0.0  0
 Y0R  CONST_03  C12   C9   S8   C7   180.00   0.0  0
 Y0R  CONST_04  C10   C11  C7   S8     0.00   0.0  0
 Y0R  CONST_05  C11   C10  C9   S8     0.00   0.0  0
 Y0R  CONST_06  N16   C12  C9   S8   180.00   0.0  0
 Y0R  CONST_07  C13   C12  C9   S8     0.00   0.0  0
 Y0R  CONST_08  C11   C7   S8   C9     0.00   0.0  0
 Y0R  CONST_09  N15   N16  C12  C9   180.00   0.0  0
 Y0R  CONST_10  N14   C13  C12  C9   180.00   0.0  0
 Y0R  CONST_11  N16   C12  C9   C10    0.00   0.0  0
 Y0R  CONST_12  C13   C12  C9   C10  180.00   0.0  0
 Y0R  CONST_13  C12   C9   C10  C11  180.00   0.0  0
 Y0R  CONST_14  N14   N15  N16  C12    0.00   0.0  0
 Y0R  CONST_15  N15   N14  C13  C12    0.00   0.0  0
 Y0R  CONST_16  C24   N14  C13  C12  180.00   0.0  0
 Y0R  CONST_17  N15   N16  C12  C13    0.00   0.0  0
 Y0R  CONST_18  N16   N15  N14  C13    0.00   0.0  0
 Y0R  CONST_21  N16   C12  C13  N14    0.00   0.0  0
 Y0R  CONST_22  C28   C29  C24  N14  180.00   0.0  0
 Y0R  CONST_23  C26   C25  C24  N14  180.00   0.0  0
 Y0R  CONST_26  C24   N14  N15  N16  180.00   0.0  0
 Y0R  CONST_27  C27   C28  C29  C24    0.00   0.0  0
 Y0R  CONST_28  C27   C26  C25  C24    0.00   0.0  0
 Y0R  CONST_29  C28   C29  C24  C25    0.00   0.0  0
 Y0R  CONST_30  C28   C27  C26  C25    0.00   0.0  0
 Y0R  CONST_31  C29   C24  C25  C26    0.00   0.0  0
 Y0R  CONST_32  C29   C28  C27  C26    0.00   0.0  0
 Y0R  CONST_33  C10   C11  C7   S1   180.00   0.0  0
 Y0R  CONST_34  C9    S8   C7   S1   180.00   0.0  0
 Y0R  CONST_35  C29   C28  C27  C23  180.00   0.0  0
 Y0R  CONST_36  C25   C26  C27  C23  180.00   0.0  0
 Y0R  CONST_37  H10   C10  C11  C7   180.00   0.0  0
 Y0R  CONST_38  H11   C11  C7   S8   180.00   0.0  0
 Y0R  CONST_39  H13   C13  C12  C9     0.00   0.0  0
 Y0R  CONST_40  H29   C29  C24  N14    0.00   0.0  0
 Y0R  CONST_41  H25   C25  C24  N14    0.00   0.0  0
 Y0R  CONST_42  H28   C28  C29  C24  180.00   0.0  0
 Y0R  CONST_43  H26   C26  C25  C24  180.00   0.0  0
 Y0R  Var_01    C11   C7   S1   N2   100.50  30.0  2
 Y0R  Var_02    H123  C23  C27  C26   91.49  30.0  2
 Y0R  Var_03    H1N2  N2   S1   C7   158.00  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
 Y0R  plan-1  S1   0.020
 Y0R  plan-1  C7   0.020
 Y0R  plan-1  S8   0.020
 Y0R  plan-1  C9   0.020
 Y0R  plan-1  C10  0.020
 Y0R  plan-1  C11  0.020
 Y0R  plan-1  C12  0.020
 Y0R  plan-1  H10  0.020
 Y0R  plan-1  H11  0.020
 Y0R  plan-2  C9   0.020
 Y0R  plan-2  C12  0.020
 Y0R  plan-2  C13  0.020
 Y0R  plan-2  N14  0.020
 Y0R  plan-2  N15  0.020
 Y0R  plan-2  N16  0.020
 Y0R  plan-2  C24  0.020
 Y0R  plan-2  H13  0.020
 Y0R  plan-3  N14  0.020
 Y0R  plan-3  C23  0.020
 Y0R  plan-3  C24  0.020
 Y0R  plan-3  C25  0.020
 Y0R  plan-3  C26  0.020
 Y0R  plan-3  C27  0.020
 Y0R  plan-3  C28  0.020
 Y0R  plan-3  C29  0.020
 Y0R  plan-3  H25  0.020
 Y0R  plan-3  H26  0.020
 Y0R  plan-3  H28  0.020
 Y0R  plan-3  H29  0.020

