# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 08:48:45 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 2-amino-6-[(3,5-dimethylphenyl)sulfonyl]benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#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
 SBN  SBN  2-amino-6-[(3,5-dimethylphenyl)sulfonyl]benzonitrile  ligand  34  20  .  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_SBN
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
 SBN  C1    C  CR16  0  -0.311  -0.2057  -1.5582  -3.6034
 SBN  C2    C  CR6   0   0.384   0.9315  -0.9535  -3.0286
 SBN  C3    C  CR6   0   0.021   0.7245  -0.0442  -1.9694
 SBN  C4    C  CR6   0  -0.177  -0.5814   0.2202  -1.5196
 SBN  C5    C  CR16  0  -0.297  -1.6759  -0.3767  -2.0942
 SBN  C6    C  CR16  0  -0.224  -1.4666  -1.2747  -3.1471
 SBN  S     S  S     0   1.205  -0.8615   1.3711  -0.1853
 SBN  O1    O  OS    0  -0.641  -2.3010   1.5843  -0.0918
 SBN  O2    O  OS    0  -0.639   0.0172   2.5171  -0.3833
 SBN  C7    C  CR6   0  -0.135  -0.3404   0.4836   1.2557
 SBN  C8    C  CR16  0  -0.291  -1.1649  -0.5236   1.7402
 SBN  C9    C  CR6   0   0.127  -0.7850  -1.2209   2.8794
 SBN  C10   C  CR16  0  -0.328   0.4167  -0.8789   3.4982
 SBN  C11   C  CR6   0   0.129   1.2426   0.1321   3.0180
 SBN  C12   C  CR16  0  -0.310   0.8483   0.8275   1.8778
 SBN  N2    N  NS    0  -0.241   2.8709   0.9689  -0.9819
 SBN  C13   C  CSP   0   0.022   1.8772   0.5485  -1.3906
 SBN  N1    N  NH2   0  -0.855   2.1643  -1.2715  -3.4718
 SBN  C14   C  CH3   0  -0.721  -1.6669  -2.2907   3.4517
 SBN  C15   C  CH3   0  -0.722   2.5430   0.4542   3.6925
 SBN  H1    H  HCR6  0   0.289  -0.0685  -2.2565  -4.4190
 SBN  H5    H  HCR6  0   0.290  -2.6770  -0.1663  -1.7490
 SBN  H6    H  HCR6  0   0.285  -2.3183  -1.7525  -3.6117
 SBN  H8    H  HCR6  0   0.276  -2.0964  -0.7702   1.2452
 SBN  H10   H  HCR6  0   0.255   0.7167  -1.4197   4.3892
 SBN  H12   H  HCR6  0   0.276   1.4689   1.6213   1.4847
 SBN  HN11  H  HNH2  0   0.410   2.2486  -1.7824  -4.3341
 SBN  HN12  H  HNH2  0   0.407   2.9637  -0.7107  -3.2284
 SBN  H141  H  HCH3  0   0.257  -2.4010  -1.8593   4.1348
 SBN  H142  H  HCH3  0   0.250  -2.2177  -2.8156   2.6723
 SBN  H143  H  HCH3  0   0.250  -1.0905  -3.0247   4.0132
 SBN  H151  H  HCH3  0   0.256   3.3661  -0.0830   3.2175
 SBN  H152  H  HCH3  0   0.250   2.7723   1.5175   3.6304
 SBN  H153  H  HCH3  0   0.250   2.5298   0.1699   4.7436

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
 SBN  C1   C2    aromatic  1.410  0.020  1.410
 SBN  C1   C6    aromatic  1.371  0.020  1.371
 SBN  C1   H1    single    0.930  0.020  1.080
 SBN  C2   C3    aromatic  1.411  0.020  1.411
 SBN  C2   N1    single    1.348  0.020  1.348
 SBN  C3   C4    aromatic  1.406  0.020  1.406
 SBN  C3   C13   single    1.419  0.020  1.419
 SBN  C4   C5    aromatic  1.373  0.020  1.373
 SBN  C4   S     single    1.784  0.020  1.784
 SBN  C5   C6    aromatic  1.400  0.020  1.400
 SBN  C5   H5    single    0.930  0.020  1.080
 SBN  C6   H6    single    0.930  0.020  1.080
 SBN  S    O1    double    1.458  0.020  1.458
 SBN  S    O2    double    1.458  0.020  1.458
 SBN  S    C7    single    1.771  0.020  1.771
 SBN  C7   C8    aromatic  1.389  0.020  1.389
 SBN  C7   C12   aromatic  1.385  0.020  1.385
 SBN  C8   C9    aromatic  1.389  0.020  1.389
 SBN  C8   H8    single    0.930  0.020  1.080
 SBN  C9   C10   aromatic  1.394  0.020  1.394
 SBN  C9   C14   single    1.500  0.020  1.500
 SBN  C10  C11   aromatic  1.391  0.020  1.391
 SBN  C10  H10   single    0.930  0.020  1.080
 SBN  C11  C12   aromatic  1.393  0.020  1.393
 SBN  C11  C15   single    1.500  0.020  1.500
 SBN  C12  H12   single    0.930  0.020  1.080
 SBN  N2   C13   triple    1.154  0.020  1.154
 SBN  N1   HN11  single    0.890  0.020  1.040
 SBN  N1   HN12  single    0.890  0.020  1.040
 SBN  C14  H141  single    0.970  0.020  1.090
 SBN  C14  H142  single    0.970  0.020  1.090
 SBN  C14  H143  single    0.970  0.020  1.090
 SBN  C15  H151  single    0.970  0.020  1.090
 SBN  C15  H152  single    0.970  0.020  1.090
 SBN  C15  H153  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
 SBN  H1    C1   C6    120.06  3.000
 SBN  H1    C1   C2    118.78  3.000
 SBN  C6    C1   C2    121.16  3.000
 SBN  N1    C2   C3    122.20  3.000
 SBN  N1    C2   C1    120.15  3.000
 SBN  C3    C2   C1    117.64  3.000
 SBN  C13   C3   C4    123.04  3.000
 SBN  C13   C3   C2    117.13  3.000
 SBN  C4    C3   C2    119.83  3.000
 SBN  S     C4   C5    117.93  3.000
 SBN  S     C4   C3    120.41  3.000
 SBN  C5    C4   C3    121.65  3.000
 SBN  H5    C5   C6    120.28  3.000
 SBN  H5    C5   C4    121.38  3.000
 SBN  C6    C5   C4    118.34  3.000
 SBN  H6    C6   C5    119.26  3.000
 SBN  H6    C6   C1    119.35  3.000
 SBN  C5    C6   C1    121.39  3.000
 SBN  C7    S    O2    109.10  3.000
 SBN  C7    S    O1    108.16  3.000
 SBN  O2    S    O1    119.26  3.000
 SBN  C7    S    C4    103.83  3.000
 SBN  O2    S    C4    108.12  3.000
 SBN  O1    S    C4    107.29  3.000
 SBN  C12   C7   C8    122.20  3.000
 SBN  C12   C7   S     119.58  3.000
 SBN  C8    C7   S     118.21  3.000
 SBN  H8    C8   C9    119.72  3.000
 SBN  H8    C8   C7    121.07  3.000
 SBN  C9    C8   C7    119.20  3.000
 SBN  C14   C9   C10   120.82  3.000
 SBN  C14   C9   C8    120.68  3.000
 SBN  C10   C9   C8    118.47  3.000
 SBN  H10   C10  C11   118.80  3.000
 SBN  H10   C10  C9    118.73  3.000
 SBN  C11   C10  C9    122.47  3.000
 SBN  C15   C11  C12   120.43  3.000
 SBN  C15   C11  C10   121.04  3.000
 SBN  C12   C11  C10   118.52  3.000
 SBN  H12   C12  C11   120.10  3.000
 SBN  H12   C12  C7    120.76  3.000
 SBN  C11   C12  C7    119.13  3.000
 SBN  N2    C13  C3    180.00  3.000
 SBN  HN12  N1   HN11  115.08  3.000
 SBN  HN12  N1   C2    121.03  3.000
 SBN  HN11  N1   C2    118.57  3.000
 SBN  H143  C14  H142  108.17  3.000
 SBN  H143  C14  H141  107.44  3.000
 SBN  H142  C14  H141  107.35  3.000
 SBN  H143  C14  C9    111.48  3.000
 SBN  H142  C14  C9    111.59  3.000
 SBN  H141  C14  C9    110.63  3.000
 SBN  H153  C15  H152  108.20  3.000
 SBN  H153  C15  H151  107.49  3.000
 SBN  H152  C15  H151  107.27  3.000
 SBN  H153  C15  C11   111.56  3.000
 SBN  H152  C15  C11   111.50  3.000
 SBN  H151  C15  C11   110.63  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
 SBN  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 SBN  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 SBN  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 SBN  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 SBN  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 SBN  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 SBN  CONST_07  C10   C9   C8   C7     0.00   0.0  0
 SBN  CONST_08  C10   C11  C12  C7     0.00   0.0  0
 SBN  CONST_09  C11   C12  C7   C8     0.00   0.0  0
 SBN  CONST_10  C11   C10  C9   C8     0.00   0.0  0
 SBN  CONST_11  C12   C7   C8   C9     0.00   0.0  0
 SBN  CONST_12  C12   C11  C10  C9     0.00   0.0  0
 SBN  CONST_13  C13   C3   C2   C1   180.00   0.0  0
 SBN  CONST_14  S     C4   C3   C2   180.00   0.0  0
 SBN  CONST_15  N1    C2   C3   C4   180.00   0.0  0
 SBN  CONST_16  C13   C3   C4   C5   180.00   0.0  0
 SBN  CONST_17  N1    C2   C1   C6   180.00   0.0  0
 SBN  CONST_18  S     C4   C5   C6   180.00   0.0  0
 SBN  CONST_19  C9    C8   C7   S    180.00   0.0  0
 SBN  CONST_20  C11   C12  C7   S    180.00   0.0  0
 SBN  CONST_21  C14   C9   C8   C7   180.00   0.0  0
 SBN  CONST_22  C15   C11  C12  C7   180.00   0.0  0
 SBN  CONST_23  C15   C11  C10  C9   180.00   0.0  0
 SBN  CONST_24  C14   C9   C10  C11  180.00   0.0  0
 SBN  CONST_25  H5    C5   C6   C1   180.00   0.0  0
 SBN  CONST_26  H6    C6   C1   C2   180.00   0.0  0
 SBN  CONST_27  H1    C1   C2   C3   180.00   0.0  0
 SBN  CONST_28  H12   C12  C7   C8   180.00   0.0  0
 SBN  CONST_29  H10   C10  C9   C8   180.00   0.0  0
 SBN  CONST_30  H8    C8   C9   C10  180.00   0.0  0
 SBN  CONST_31  HN11  N1   C2   C1     0.00   0.0  0
 SBN  CONST_32  HN12  N1   C2   C1   180.00   0.0  0
 SBN  Var_01    C7    S    C4   C3   -74.18  30.0  2
 SBN  Var_02    C8    C7   S    C4   -74.64  30.0  2
 SBN  Var_03    H141  C14  C9   C8   -86.52  30.0  2
 SBN  Var_04    H151  C15  C11  C10   94.18  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
 SBN  plan-1  C1    0.020
 SBN  plan-1  C2    0.020
 SBN  plan-1  C3    0.020
 SBN  plan-1  C4    0.020
 SBN  plan-1  C5    0.020
 SBN  plan-1  C6    0.020
 SBN  plan-1  S     0.020
 SBN  plan-1  N2    0.020
 SBN  plan-1  C13   0.020
 SBN  plan-1  N1    0.020
 SBN  plan-1  H1    0.020
 SBN  plan-1  H5    0.020
 SBN  plan-1  H6    0.020
 SBN  plan-2  S     0.020
 SBN  plan-2  C7    0.020
 SBN  plan-2  C8    0.020
 SBN  plan-2  C9    0.020
 SBN  plan-2  C10   0.020
 SBN  plan-2  C11   0.020
 SBN  plan-2  C12   0.020
 SBN  plan-2  C14   0.020
 SBN  plan-2  C15   0.020
 SBN  plan-2  H8    0.020
 SBN  plan-2  H10   0.020
 SBN  plan-2  H12   0.020
 SBN  plan-3  C2    0.020
 SBN  plan-3  N1    0.020
 SBN  plan-3  HN11  0.020
 SBN  plan-3  HN12  0.020

