# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:56:44 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: 4-amino-N-(pyridin-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)[S](=O)(=O)Nc2ccccn2
#
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
 SFY  SFY  4-amino-N-(pyridin-2-yl)benzenesulfonamide  ligand  28  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SFY
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
 SFY  OAB  O  OS    0  -0.642   0.4629   1.8109  -1.8733
 SFY  SAQ  S  S     0   1.383   0.0872   1.7831  -0.4735
 SFY  OAC  O  OS    0  -0.665  -0.3098   3.0224   0.1794
 SFY  CAP  C  CR6   0  -0.245  -1.1571   0.5808  -0.2309
 SFY  CAJ  C  CR16  0  -0.222  -1.8769   0.5782   0.9630
 SFY  CAH  C  CR16  0  -0.325  -2.8525  -0.3690   1.1781
 SFY  CAN  C  CR6   0   0.357  -3.1394  -1.3408   0.2009
 SFY  NAA  N  NH2   0  -0.854  -4.0703  -2.2989   0.4258
 SFY  CAI  C  CR16  0  -0.330  -2.4082  -1.3149  -0.9999
 SFY  CAK  C  CR16  0  -0.195  -1.4266  -0.3713  -1.2094
 SFY  NAM  N  NC1   0  -0.844   1.4007   1.2944   0.4327
 SFY  CAO  C  CR6   0   0.550   2.0270   0.0616   0.3235
 SFY  CAG  C  CR16  0  -0.380   2.9514  -0.3219   1.3001
 SFY  CAE  C  CR16  0  -0.145   3.5648  -1.5491   1.1569
 SFY  CAD  C  CR16  0  -0.350   3.2447  -2.3531   0.0662
 SFY  CAF  C  CR16  0  -0.056   2.3130  -1.8733  -0.8341
 SFY  NAL  N  N     0  -0.443   1.7155  -0.6906  -0.7153
 SFY  H1   H  HCR6  0   0.279  -1.6843   1.3166   1.7305
 SFY  H2   H  HCR6  0   0.270  -3.4085  -0.3629   2.1073
 SFY  H3   H  HNH2  0   0.395  -4.7264  -2.1744   1.1775
 SFY  H4   H  HNH2  0   0.396  -4.4124  -2.8363  -0.3522
 SFY  H5   H  HCR6  0   0.268  -2.6167  -2.0489  -1.7684
 SFY  H6   H  HCR6  0   0.273  -0.8696  -0.3792  -2.1350
 SFY  H7   H  HNC1  0   0.431   1.5169   1.8070   1.2970
 SFY  H8   H  HCR6  0   0.281   3.1761   0.3252   2.1378
 SFY  H9   H  HCR6  0   0.277   4.2856  -1.8801   1.8929
 SFY  H10  H  HCR6  0   0.269   3.7018  -3.3217  -0.0768
 SFY  H11  H  HCR6  0   0.264   2.0270  -2.4641  -1.6969

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
 SFY  CAD  CAE  aromatic  1.392  0.020  1.392
 SFY  CAD  CAF  aromatic  1.382  0.020  1.382
 SFY  CAE  CAG  aromatic  1.379  0.020  1.379
 SFY  CAF  NAL  aromatic  1.330  0.020  1.330
 SFY  CAG  CAO  aromatic  1.398  0.020  1.398
 SFY  NAL  CAO  aromatic  1.320  0.020  1.320
 SFY  CAO  NAM  single    1.387  0.020  1.387
 SFY  OAB  SAQ  double    1.450  0.020  1.450
 SFY  NAM  SAQ  single    1.669  0.020  1.669
 SFY  NAA  CAN  single    1.355  0.020  1.355
 SFY  CAI  CAK  aromatic  1.378  0.020  1.378
 SFY  CAI  CAN  aromatic  1.406  0.020  1.406
 SFY  CAK  CAP  aromatic  1.392  0.020  1.392
 SFY  CAN  CAH  aromatic  1.408  0.020  1.408
 SFY  CAH  CAJ  aromatic  1.377  0.020  1.377
 SFY  CAP  CAJ  aromatic  1.394  0.020  1.394
 SFY  CAP  SAQ  single    1.747  0.020  1.747
 SFY  SAQ  OAC  double    1.456  0.020  1.456
 SFY  CAJ  H1   single    0.930  0.020  1.080
 SFY  CAH  H2   single    0.930  0.020  1.080
 SFY  NAA  H3   single    0.890  0.020  1.040
 SFY  NAA  H4   single    0.890  0.020  1.040
 SFY  CAI  H5   single    0.930  0.020  1.080
 SFY  CAK  H6   single    0.930  0.020  1.080
 SFY  NAM  H7   single    0.890  0.020  1.040
 SFY  CAG  H8   single    0.930  0.020  1.080
 SFY  CAE  H9   single    0.930  0.020  1.080
 SFY  CAD  H10  single    0.930  0.020  1.080
 SFY  CAF  H11  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
 SFY  NAM  SAQ  CAP  106.48  3.000
 SFY  CAP  SAQ  OAC  109.23  3.000
 SFY  NAM  SAQ  OAC  102.73  3.000
 SFY  OAC  SAQ  OAB  119.17  3.000
 SFY  CAP  SAQ  OAB  109.38  3.000
 SFY  NAM  SAQ  OAB  109.02  3.000
 SFY  CAK  CAP  CAJ  120.06  3.000
 SFY  CAJ  CAP  SAQ  119.20  3.000
 SFY  CAK  CAP  SAQ  120.74  3.000
 SFY  H1   CAJ  CAH  119.00  3.000
 SFY  H1   CAJ  CAP  120.94  3.000
 SFY  CAH  CAJ  CAP  120.06  3.000
 SFY  H2   CAH  CAN  119.66  3.000
 SFY  H2   CAH  CAJ  119.61  3.000
 SFY  CAN  CAH  CAJ  120.73  3.000
 SFY  CAI  CAN  NAA  120.81  3.000
 SFY  CAI  CAN  CAH  118.30  3.000
 SFY  NAA  CAN  CAH  120.86  3.000
 SFY  H4   NAA  H3   115.00  3.000
 SFY  H4   NAA  CAN  118.90  3.000
 SFY  H3   NAA  CAN  119.01  3.000
 SFY  H5   CAI  CAK  119.58  3.000
 SFY  H5   CAI  CAN  119.56  3.000
 SFY  CAK  CAI  CAN  120.86  3.000
 SFY  H6   CAK  CAI  119.51  3.000
 SFY  H6   CAK  CAP  120.51  3.000
 SFY  CAI  CAK  CAP  119.98  3.000
 SFY  H7   NAM  CAO  117.76  3.000
 SFY  H7   NAM  SAQ  113.95  3.000
 SFY  CAO  NAM  SAQ  124.95  3.000
 SFY  NAL  CAO  CAG  123.33  3.000
 SFY  NAL  CAO  NAM  117.51  3.000
 SFY  CAG  CAO  NAM  119.16  3.000
 SFY  H8   CAG  CAE  121.33  3.000
 SFY  H8   CAG  CAO  120.93  3.000
 SFY  CAE  CAG  CAO  117.74  3.000
 SFY  H9   CAE  CAD  120.62  3.000
 SFY  H9   CAE  CAG  119.85  3.000
 SFY  CAD  CAE  CAG  119.53  3.000
 SFY  H10  CAD  CAF  120.68  3.000
 SFY  H10  CAD  CAE  121.61  3.000
 SFY  CAF  CAD  CAE  117.71  3.000
 SFY  H11  CAF  NAL  115.92  3.000
 SFY  H11  CAF  CAD  120.48  3.000
 SFY  NAL  CAF  CAD  123.60  3.000
 SFY  CAF  NAL  CAO  118.09  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
 SFY  CONST_01  CAN  CAI  CAK  CAP    0.00   0.0  0
 SFY  CONST_02  CAN  CAH  CAJ  CAP    0.00   0.0  0
 SFY  CONST_03  CAI  CAN  CAH  CAJ    0.00   0.0  0
 SFY  CONST_04  CAI  CAK  CAP  CAJ    0.00   0.0  0
 SFY  CONST_05  CAK  CAI  CAN  CAH    0.00   0.0  0
 SFY  CONST_06  CAK  CAP  CAJ  CAH    0.00   0.0  0
 SFY  CONST_07  CAD  CAE  CAG  CAO    0.00   0.0  0
 SFY  CONST_08  CAD  CAF  NAL  CAO    0.00   0.0  0
 SFY  CONST_09  CAF  CAD  CAE  CAG    0.00   0.0  0
 SFY  CONST_10  CAF  NAL  CAO  CAG    0.00   0.0  0
 SFY  CONST_11  NAL  CAF  CAD  CAE    0.00   0.0  0
 SFY  CONST_12  NAL  CAO  CAG  CAE    0.00   0.0  0
 SFY  CONST_13  CAI  CAK  CAP  SAQ  180.00   0.0  0
 SFY  CONST_14  CAH  CAJ  CAP  SAQ  180.00   0.0  0
 SFY  CONST_15  NAA  CAN  CAH  CAJ  180.00   0.0  0
 SFY  CONST_16  CAK  CAI  CAN  NAA  180.00   0.0  0
 SFY  CONST_17  CAE  CAG  CAO  NAM  180.00   0.0  0
 SFY  CONST_18  CAF  NAL  CAO  NAM  180.00   0.0  0
 SFY  CONST_19  H5   CAI  CAK  CAP  180.00   0.0  0
 SFY  CONST_20  H2   CAH  CAJ  CAP  180.00   0.0  0
 SFY  CONST_21  H6   CAK  CAP  CAJ  180.00   0.0  0
 SFY  CONST_22  H1   CAJ  CAH  CAN  180.00   0.0  0
 SFY  CONST_23  H9   CAE  CAG  CAO  180.00   0.0  0
 SFY  CONST_24  H11  CAF  NAL  CAO  180.00   0.0  0
 SFY  CONST_25  H10  CAD  CAE  CAG  180.00   0.0  0
 SFY  CONST_26  H8   CAG  CAE  CAD  180.00   0.0  0
 SFY  CONST_27  CAG  CAO  NAM  SAQ  180.00   0.0  0
 SFY  CONST_28  NAL  CAO  NAM  SAQ    0.00   0.0  0
 SFY  CONST_30  H4   NAA  CAN  CAH  180.00   0.0  0
 SFY  CONST_31  H7   NAM  CAO  CAG    0.00   0.0  0
 SFY  Var_01    CAK  CAP  SAQ  OAB   14.42  30.0  3
 SFY  Var_02    CAO  NAM  SAQ  CAP   55.82  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
 SFY  plan-1  SAQ  0.020
 SFY  plan-1  CAP  0.020
 SFY  plan-1  CAJ  0.020
 SFY  plan-1  CAH  0.020
 SFY  plan-1  CAN  0.020
 SFY  plan-1  NAA  0.020
 SFY  plan-1  CAI  0.020
 SFY  plan-1  CAK  0.020
 SFY  plan-1  H1   0.020
 SFY  plan-1  H2   0.020
 SFY  plan-1  H5   0.020
 SFY  plan-1  H6   0.020
 SFY  plan-2  NAM  0.020
 SFY  plan-2  CAO  0.020
 SFY  plan-2  CAG  0.020
 SFY  plan-2  CAE  0.020
 SFY  plan-2  CAD  0.020
 SFY  plan-2  CAF  0.020
 SFY  plan-2  NAL  0.020
 SFY  plan-2  H8   0.020
 SFY  plan-2  H9   0.020
 SFY  plan-2  H10  0.020
 SFY  plan-2  H11  0.020
 SFY  plan-3  CAN  0.020
 SFY  plan-3  NAA  0.020
 SFY  plan-3  H3   0.020
 SFY  plan-3  H4   0.020
 SFY  plan-4  SAQ  0.020
 SFY  plan-4  NAM  0.020
 SFY  plan-4  CAO  0.020
 SFY  plan-4  H7   0.020

