# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 06:58:42 2021
#   Inital geometry file: a 58 line input string
#   Ligand name: 4-cyanobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)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
 KBZ  KBZ  4-cyanobenzenesulfonamide  ligand  18  12  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KBZ
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
 KBZ  C4  C  CR6   0  -0.189  -5.3467   2.3662  16.0387
 KBZ  C5  C  CR16  0  -0.227  -6.2113   3.3477  15.5834
 KBZ  C6  C  CR16  0  -0.223  -5.6938   4.4392  14.9044
 KBZ  N1  N  NC2   0  -0.886  -5.6447  -0.2543  15.9077
 KBZ  N   N  NS    0  -0.236  -3.3620   6.5618  13.4299
 KBZ  C   C  CSP   0   0.068  -3.7877   5.6532  13.9945
 KBZ  O   O  OS    0  -0.643  -7.4188   1.1944  17.1193
 KBZ  C1  C  CR6   0   0.018  -4.3208   4.5278  14.6952
 KBZ  C2  C  CR16  0  -0.228  -3.4572   3.5345  15.1596
 KBZ  C3  C  CR16  0  -0.202  -3.9741   2.4483  15.8382
 KBZ  O1  O  OS    0  -0.658  -5.1669   0.7600  18.1209
 KBZ  S   S  S     0   1.367  -5.9910   0.9777  16.9429
 KBZ  H1  H  HCR6  0   0.299  -7.2769   3.2758  15.7485
 KBZ  H2  H  HCR6  0   0.297  -6.3540   5.2147  14.5422
 KBZ  H3  H  HNC2  0   0.424  -5.5746  -1.1447  16.3908
 KBZ  H4  H  HNC2  0   0.421  -6.2910  -0.3182  15.1281
 KBZ  H5  H  HCR6  0   0.298  -2.3924   3.6134  14.9912
 KBZ  H6  H  HCR6  0   0.301  -3.3082   1.6750  16.1963

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
 KBZ  N   C   triple    1.151  0.020  1.151
 KBZ  C   C1  single    1.429  0.020  1.429
 KBZ  C1  C6  aromatic  1.392  0.020  1.392
 KBZ  C1  C2  aromatic  1.396  0.020  1.396
 KBZ  C6  C5  aromatic  1.386  0.020  1.386
 KBZ  C2  C3  aromatic  1.381  0.020  1.381
 KBZ  C5  C4  aromatic  1.385  0.020  1.385
 KBZ  C3  C4  aromatic  1.390  0.020  1.390
 KBZ  C4  S   single    1.778  0.020  1.778
 KBZ  N1  S   single    1.646  0.020  1.646
 KBZ  O   S   double    1.455  0.020  1.455
 KBZ  S   O1  double    1.454  0.020  1.454
 KBZ  C5  H1  single    0.930  0.020  1.080
 KBZ  C6  H2  single    0.930  0.020  1.080
 KBZ  N1  H3  single    0.890  0.020  1.040
 KBZ  N1  H4  single    0.890  0.020  1.040
 KBZ  C2  H5  single    0.930  0.020  1.080
 KBZ  C3  H6  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
 KBZ  S   C4  C3  118.52  3.000
 KBZ  S   C4  C5  119.63  3.000
 KBZ  C3  C4  C5  121.82  3.000
 KBZ  H1  C5  C6  119.71  3.000
 KBZ  H1  C5  C4  121.21  3.000
 KBZ  C6  C5  C4  119.09  3.000
 KBZ  H2  C6  C1  120.43  3.000
 KBZ  H2  C6  C5  120.08  3.000
 KBZ  C1  C6  C5  119.49  3.000
 KBZ  H4  N1  H3  110.75  3.000
 KBZ  H4  N1  S   113.35  3.000
 KBZ  H3  N1  S   111.82  3.000
 KBZ  C1  C   N   180.00  3.000
 KBZ  C2  C1  C   119.52  3.000
 KBZ  C2  C1  C6  121.01  3.000
 KBZ  C   C1  C6  119.47  3.000
 KBZ  H5  C2  C3  120.17  3.000
 KBZ  H5  C2  C1  120.38  3.000
 KBZ  C3  C2  C1  119.44  3.000
 KBZ  H6  C3  C2  119.64  3.000
 KBZ  H6  C3  C4  121.21  3.000
 KBZ  C2  C3  C4  119.15  3.000
 KBZ  O1  S   O   118.70  3.000
 KBZ  O1  S   N1  106.15  3.000
 KBZ  O   S   N1  113.22  3.000
 KBZ  O1  S   C4  108.88  3.000
 KBZ  O   S   C4  107.52  3.000
 KBZ  N1  S   C4  100.87  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
 KBZ  CONST_01  C1  C6  C5  C4    0.00   0.0  0
 KBZ  CONST_02  C1  C2  C3  C4    0.00   0.0  0
 KBZ  CONST_03  C2  C1  C6  C5    0.00   0.0  0
 KBZ  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 KBZ  CONST_05  C3  C2  C1  C6    0.00   0.0  0
 KBZ  CONST_06  C3  C4  C5  C6    0.00   0.0  0
 KBZ  CONST_07  C   C1  C6  C5  180.00   0.0  0
 KBZ  CONST_08  S   C4  C5  C6  180.00   0.0  0
 KBZ  CONST_09  C3  C2  C1  C   180.00   0.0  0
 KBZ  CONST_10  S   C4  C3  C2  180.00   0.0  0
 KBZ  CONST_11  H2  C6  C5  C4  180.00   0.0  0
 KBZ  CONST_12  H5  C2  C3  C4  180.00   0.0  0
 KBZ  CONST_13  H6  C3  C4  C5  180.00   0.0  0
 KBZ  CONST_14  H1  C5  C6  C1  180.00   0.0  0
 KBZ  Var_01    N1  S   C4  C5  115.08  30.0  2
 KBZ  Var_02    H3  N1  S   C4  155.81  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
 KBZ  plan-1  C4  0.020
 KBZ  plan-1  C5  0.020
 KBZ  plan-1  C6  0.020
 KBZ  plan-1  N   0.020
 KBZ  plan-1  C   0.020
 KBZ  plan-1  C1  0.020
 KBZ  plan-1  C2  0.020
 KBZ  plan-1  C3  0.020
 KBZ  plan-1  S   0.020
 KBZ  plan-1  H1  0.020
 KBZ  plan-1  H2  0.020
 KBZ  plan-1  H5  0.020
 KBZ  plan-1  H6  0.020

