# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 16:41:37 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(SCC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nn1
#
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
 RA9  RA9  2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide  ligand  32  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RA9
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
 RA9  O2   O  OS    0  -0.658  -6.8095   1.4341   0.0998
 RA9  S2   S  S     0   1.363  -6.2649   0.0887   0.0256
 RA9  O1   O  OS    0  -0.658  -6.6732  -0.9192   0.9899
 RA9  N4   N  NC2   0  -0.878  -6.6824  -0.4955  -1.4545
 RA9  C2   C  CR6   0  -0.227  -4.5022   0.2151   0.0741
 RA9  C1   C  CR16  0  -0.219  -3.8863   1.4043  -0.2952
 RA9  C3   C  CR16  0  -0.221  -3.7394  -0.8794   0.4535
 RA9  C4   C  CR16  0  -0.300  -2.3567  -0.8033   0.4589
 RA9  C5   C  CR6   0   0.398  -1.7273   0.3861   0.0834
 RA9  C    C  CR16  0  -0.337  -2.5094   1.4843  -0.2877
 RA9  N    N  NH1   0  -0.745  -0.3479   0.5698   0.0540
 RA9  C6   C  C     0   0.577   0.6411  -0.3197   0.3184
 RA9  O    O  O     0  -0.444   0.4741  -1.4820   0.6260
 RA9  C7   C  CH2   0  -0.702   2.0230   0.2841   0.2002
 RA9  S    S  S2    0   0.124   3.2092  -1.0711   0.3613
 RA9  C8   C  CR5   0  -0.076   4.6733  -0.1534   0.1423
 RA9  N1   N  N     0  -0.256   4.7626   1.1148  -0.0384
 RA9  S1   S  S2    0   0.179   6.2124  -0.9676   0.1623
 RA9  C9   C  CR5   0   0.292   6.9149   0.6096  -0.0922
 RA9  N2   N  N     0  -0.297   6.0365   1.5599  -0.1691
 RA9  N3   N  NH2   0  -0.817   8.2432   0.7736  -0.2545
 RA9  H1   H  HNC2  0   0.416  -6.4284   0.1192  -2.2199
 RA9  H2   H  HNC2  0   0.415  -6.3614  -1.4420  -1.6247
 RA9  H3   H  HCR6  0   0.288  -4.4647   2.2704  -0.5857
 RA9  H4   H  HCR6  0   0.287  -4.2084  -1.8061   0.7560
 RA9  H5   H  HCR6  0   0.296  -1.7900  -1.6680   0.7601
 RA9  H6   H  HCR6  0   0.288  -2.0332   2.4138  -0.5737
 RA9  H7   H  HNH1  0   0.431  -0.0499   1.4960  -0.2175
 RA9  H8   H  HCH2  0   0.326   2.1520   0.7902  -0.7575
 RA9  H9   H  HCH2  0   0.334   2.1804   1.0217   0.9898
 RA9  H10  H  HNH2  0   0.412   8.8694   0.0908   0.1381
 RA9  H11  H  HNH2  0   0.407   8.5776   1.7234  -0.1982

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
 RA9  N2  N1   aromatic  1.356  0.020  1.356
 RA9  N2  C9   aromatic  1.296  0.020  1.296
 RA9  N1  C8   aromatic  1.284  0.020  1.284
 RA9  C7  C6   single    1.513  0.020  1.513
 RA9  C7  S    single    1.808  0.020  1.808
 RA9  C9  N3   single    1.348  0.020  1.348
 RA9  C9  S1   aromatic  1.745  0.020  1.745
 RA9  C8  S    single    1.742  0.020  1.742
 RA9  C8  S1   aromatic  1.741  0.020  1.741
 RA9  C6  N    single    1.356  0.020  1.356
 RA9  C6  O    double    1.214  0.020  1.214
 RA9  N   C5   single    1.392  0.020  1.392
 RA9  C5  C4   aromatic  1.397  0.020  1.397
 RA9  C5  C    aromatic  1.398  0.020  1.398
 RA9  C4  C3   aromatic  1.385  0.020  1.385
 RA9  C   C1   aromatic  1.379  0.020  1.379
 RA9  C3  C2   aromatic  1.387  0.020  1.387
 RA9  C1  C2   aromatic  1.389  0.020  1.389
 RA9  C2  S2   single    1.768  0.020  1.768
 RA9  N4  S2   single    1.645  0.020  1.645
 RA9  O2  S2   double    1.453  0.020  1.453
 RA9  S2  O1   double    1.453  0.020  1.453
 RA9  N4  H1   single    0.890  0.020  1.040
 RA9  N4  H2   single    0.890  0.020  1.040
 RA9  C1  H3   single    0.930  0.020  1.080
 RA9  C3  H4   single    0.930  0.020  1.080
 RA9  C4  H5   single    0.930  0.020  1.080
 RA9  C   H6   single    0.930  0.020  1.080
 RA9  N   H7   single    0.860  0.020  1.020
 RA9  C7  H8   single    0.970  0.020  1.090
 RA9  C7  H9   single    0.970  0.020  1.090
 RA9  N3  H10  single    0.890  0.020  1.040
 RA9  N3  H11  single    0.890  0.020  1.040

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
 RA9  C2   S2  N4   107.65  3.000
 RA9  N4   S2  O1   106.22  3.000
 RA9  C2   S2  O1   108.15  3.000
 RA9  O1   S2  O2   120.19  3.000
 RA9  N4   S2  O2   106.23  3.000
 RA9  C2   S2  O2   107.82  3.000
 RA9  H2   N4  H1   111.09  3.000
 RA9  H2   N4  S2   113.72  3.000
 RA9  H1   N4  S2   113.59  3.000
 RA9  C3   C2  C1   120.29  3.000
 RA9  C1   C2  S2   119.73  3.000
 RA9  C3   C2  S2   119.96  3.000
 RA9  H3   C1  C    119.28  3.000
 RA9  H3   C1  C2   121.33  3.000
 RA9  C    C1  C2   119.39  3.000
 RA9  H4   C3  C4   118.61  3.000
 RA9  H4   C3  C2   120.93  3.000
 RA9  C4   C3  C2   120.45  3.000
 RA9  H5   C4  C5   121.44  3.000
 RA9  H5   C4  C3   118.85  3.000
 RA9  C5   C4  C3   119.71  3.000
 RA9  N    C5  C    116.42  3.000
 RA9  C    C5  C4   119.21  3.000
 RA9  N    C5  C4   124.37  3.000
 RA9  H6   C   C5   119.89  3.000
 RA9  H6   C   C1   119.17  3.000
 RA9  C5   C   C1   120.95  3.000
 RA9  H7   N   C6   116.02  3.000
 RA9  H7   N   C5   114.77  3.000
 RA9  C6   N   C5   129.20  3.000
 RA9  C7   C6  O    121.85  3.000
 RA9  O    C6  N    125.25  3.000
 RA9  C7   C6  N    112.90  3.000
 RA9  H9   C7  H8   107.72  3.000
 RA9  H9   C7  S    110.32  3.000
 RA9  H8   C7  S    110.39  3.000
 RA9  H9   C7  C6   110.17  3.000
 RA9  H8   C7  C6   111.22  3.000
 RA9  S    C7  C6   107.05  3.000
 RA9  C8   S   C7    98.36  3.000
 RA9  S1   C8  N1   113.70  3.000
 RA9  S1   C8  S    119.69  3.000
 RA9  N1   C8  S    126.61  3.000
 RA9  N2   N1  C8   113.77  3.000
 RA9  C9   S1  C8    86.08  3.000
 RA9  N3   C9  N2   124.84  3.000
 RA9  N3   C9  S1   121.61  3.000
 RA9  N2   C9  S1   113.48  3.000
 RA9  C9   N2  N1   112.97  3.000
 RA9  H11  N3  H10  114.26  3.000
 RA9  H11  N3  C9   115.76  3.000
 RA9  H10  N3  C9   118.92  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
 RA9  CONST_01  C5   C4  C3  C2     0.00   0.0  0
 RA9  CONST_02  C5   C   C1  C2     0.00   0.0  0
 RA9  CONST_03  C4   C5  C   C1     0.00   0.0  0
 RA9  CONST_04  C4   C3  C2  C1     0.00   0.0  0
 RA9  CONST_05  C    C5  C4  C3     0.00   0.0  0
 RA9  CONST_06  C    C1  C2  C3     0.00   0.0  0
 RA9  CONST_07  C9   N2  N1  C8     0.00   0.0  0
 RA9  CONST_08  N2   C9  S1  C8     0.00   0.0  0
 RA9  CONST_09  S1   C9  N2  N1     0.00   0.0  0
 RA9  CONST_10  C9   S1  C8  N1     0.00   0.0  0
 RA9  CONST_11  N2   N1  C8  S1     0.00   0.0  0
 RA9  CONST_12  C4   C3  C2  S2   180.00   0.0  0
 RA9  CONST_13  C    C1  C2  S2   180.00   0.0  0
 RA9  CONST_14  N    C5  C   C1   180.00   0.0  0
 RA9  CONST_15  N    C5  C4  C3   180.00   0.0  0
 RA9  CONST_16  N2   N1  C8  S    180.00   0.0  0
 RA9  CONST_17  C9   S1  C8  S    180.00   0.0  0
 RA9  CONST_18  N3   C9  S1  C8   180.00   0.0  0
 RA9  CONST_19  N3   C9  N2  N1   180.00   0.0  0
 RA9  CONST_20  H5   C4  C3  C2   180.00   0.0  0
 RA9  CONST_21  H6   C   C1  C2   180.00   0.0  0
 RA9  CONST_22  H4   C3  C2  C1   180.00   0.0  0
 RA9  CONST_23  H3   C1  C2  C3   180.00   0.0  0
 RA9  CONST_24  C6   N   C5  C4     0.00   0.0  0
 RA9  CONST_25  C6   N   C5  C    180.00   0.0  0
 RA9  CONST_26  H7   N   C5  C4   180.00   0.0  0
 RA9  CONST_28  H11  N3  C9  S1   180.00   0.0  0
 RA9  CONST_29  C7   C6  N   C5   180.00   0.0  0
 RA9  CONST_30  O    C6  N   C5     0.00   0.0  0
 RA9  Var_01    C3   C2  S2  O2   158.96  30.0  2
 RA9  Var_02    N1   C8  S   C7     1.54  30.0  2
 RA9  Var_03    H1   N4  S2  C2   -63.20  30.0  3
 RA9  Var_04    H8   C7  S   C8    57.02  30.0  1
 RA9  Var_05    S    C7  C6  N   -172.54  30.0  2

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
 RA9  plan-1  S    0.020
 RA9  plan-1  C8   0.020
 RA9  plan-1  N1   0.020
 RA9  plan-1  S1   0.020
 RA9  plan-1  C9   0.020
 RA9  plan-1  N2   0.020
 RA9  plan-1  N3   0.020
 RA9  plan-2  S2   0.020
 RA9  plan-2  C2   0.020
 RA9  plan-2  C1   0.020
 RA9  plan-2  C3   0.020
 RA9  plan-2  C4   0.020
 RA9  plan-2  C5   0.020
 RA9  plan-2  C    0.020
 RA9  plan-2  N    0.020
 RA9  plan-2  H3   0.020
 RA9  plan-2  H4   0.020
 RA9  plan-2  H5   0.020
 RA9  plan-2  H6   0.020
 RA9  plan-3  C5   0.020
 RA9  plan-3  N    0.020
 RA9  plan-3  C6   0.020
 RA9  plan-3  O    0.020
 RA9  plan-3  C7   0.020
 RA9  plan-3  H7   0.020
 RA9  plan-4  C9   0.020
 RA9  plan-4  N3   0.020
 RA9  plan-4  H10  0.020
 RA9  plan-4  H11  0.020

