# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 06:41:40 2021
#   Inital geometry file: a 51 line input string
#   Ligand name: 2,5-bis(fluoranyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc(F)ccc1F
#
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
 KBB  KBB  2,5-bis(fluoranyl)benzenesulfonamide  ligand  17  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_KBB
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
 KBB  C4  C  CR16  0  -0.390  -24.5012   3.8484  15.1101
 KBB  C5  C  CR6   0   0.623  -25.0611   2.7964  15.8055
 KBB  C3  C  CR16  0  -0.379  -25.3276   4.8110  14.5518
 KBB  N   N  NC2   0  -0.885  -26.6995   0.0555  15.9818
 KBB  C   C  CR6   0  -0.395  -26.4364   2.6860  15.9518
 KBB  O   O  OS    0  -0.640  -28.5850   1.5670  16.8861
 KBB  C1  C  CR16  0  -0.386  -27.2697   3.6459  15.3948
 KBB  C2  C  CR6   0   0.544  -26.6958   4.6920  14.7019
 KBB  F   F  F     0  -0.306  -27.4940   5.6200  14.1613
 KBB  F1  F  F     0  -0.287  -24.2643   1.8701  16.3349
 KBB  O1  O  OS    0  -0.653  -26.4574   1.2348  18.1573
 KBB  S   S  S     0   1.377  -27.1465   1.3538  16.8848
 KBB  H1  H  HCR6  0   0.307  -23.4268   3.9174  15.0055
 KBB  H2  H  HCR6  0   0.307  -24.9048   5.6437  14.0062
 KBB  H3  H  HNC2  0   0.425  -26.6033  -0.7849  16.5425
 KBB  H4  H  HNC2  0   0.422  -27.3023  -0.1051  15.1820
 KBB  H5  H  HCR6  0   0.315  -28.3447   3.5803  15.4956

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
 KBB  F   C2  single    1.338  0.020  1.338
 KBB  C3  C2  aromatic  1.382  0.020  1.382
 KBB  C3  C4  aromatic  1.386  0.020  1.386
 KBB  C2  C1  aromatic  1.380  0.020  1.380
 KBB  C4  C5  aromatic  1.380  0.020  1.380
 KBB  C1  C   aromatic  1.388  0.020  1.388
 KBB  C5  C   aromatic  1.387  0.020  1.387
 KBB  C5  F1  single    1.332  0.020  1.332
 KBB  C   S   single    1.775  0.020  1.775
 KBB  N   S   single    1.643  0.020  1.643
 KBB  O   S   double    1.454  0.020  1.454
 KBB  S   O1  double    1.452  0.020  1.452
 KBB  C4  H1  single    0.930  0.020  1.080
 KBB  C3  H2  single    0.930  0.020  1.080
 KBB  N   H3  single    0.890  0.020  1.040
 KBB  N   H4  single    0.890  0.020  1.040
 KBB  C1  H5  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
 KBB  H1  C4  C3  120.59  3.000
 KBB  H1  C4  C5  120.03  3.000
 KBB  C3  C4  C5  119.38  3.000
 KBB  F1  C5  C   119.72  3.000
 KBB  F1  C5  C4  119.20  3.000
 KBB  C   C5  C4  121.07  3.000
 KBB  H2  C3  C2  120.55  3.000
 KBB  H2  C3  C4  120.32  3.000
 KBB  C2  C3  C4  119.13  3.000
 KBB  H4  N   H3  111.15  3.000
 KBB  H4  N   S   113.38  3.000
 KBB  H3  N   S   112.11  3.000
 KBB  S   C   C1  119.34  3.000
 KBB  S   C   C5  120.78  3.000
 KBB  C1  C   C5  119.85  3.000
 KBB  H5  C1  C2  120.41  3.000
 KBB  H5  C1  C   121.16  3.000
 KBB  C2  C1  C   118.44  3.000
 KBB  F   C2  C1  118.72  3.000
 KBB  C1  C2  C3  122.13  3.000
 KBB  F   C2  C3  119.15  3.000
 KBB  O1  S   O   118.73  3.000
 KBB  O1  S   C   109.41  3.000
 KBB  O   S   C   106.63  3.000
 KBB  O1  S   N   106.72  3.000
 KBB  O   S   N   112.67  3.000
 KBB  C   S   N   101.26  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
 KBB  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 KBB  CONST_02  C1  C   C5  C4    0.00   0.0  0
 KBB  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 KBB  CONST_04  C2  C1  C   C5    0.00   0.0  0
 KBB  CONST_05  C   C1  C2  C3    0.00   0.0  0
 KBB  CONST_06  C   C5  C4  C3    0.00   0.0  0
 KBB  CONST_07  F   C2  C3  C4  180.00   0.0  0
 KBB  CONST_08  S   C   C5  C4  180.00   0.0  0
 KBB  CONST_09  F1  C5  C4  C3  180.00   0.0  0
 KBB  CONST_10  F   C2  C1  C   180.00   0.0  0
 KBB  CONST_11  F1  C5  C   C1  180.00   0.0  0
 KBB  CONST_12  S   C   C1  C2  180.00   0.0  0
 KBB  CONST_13  H2  C3  C4  C5  180.00   0.0  0
 KBB  CONST_14  H5  C1  C   C5  180.00   0.0  0
 KBB  CONST_15  H1  C4  C5  C   180.00   0.0  0
 KBB  Var_01    N   S   C   C5  -64.36  30.0  2
 KBB  Var_02    H3  N   S   C   151.78  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
 KBB  plan-1  C4  0.020
 KBB  plan-1  C5  0.020
 KBB  plan-1  C3  0.020
 KBB  plan-1  C   0.020
 KBB  plan-1  C1  0.020
 KBB  plan-1  C2  0.020
 KBB  plan-1  F   0.020
 KBB  plan-1  F1  0.020
 KBB  plan-1  S   0.020
 KBB  plan-1  H1  0.020
 KBB  plan-1  H2  0.020
 KBB  plan-1  H5  0.020

