# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:49:42 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 2-fluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccccc1F
#
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
 FBV  FBV  2-fluorobenzenesulfonamide  ligand  17  11  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FBV
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
 FBV  C1    C  CR16  0  -0.223  -3.0738  -0.3304  -0.0430
 FBV  C2    C  CR16  0  -0.255  -2.3389  -1.5079  -0.0344
 FBV  C3    C  CR16  0  -0.223  -0.9544  -1.4585  -0.0008
 FBV  C4    C  CR6   0  -0.410  -0.3066  -0.2295   0.0225
 FBV  C5    C  CR6   0   0.627  -1.0591   0.9376   0.0156
 FBV  C6    C  CR16  0  -0.402  -2.4370   0.9027  -0.0193
 FBV  S     S  S     0   1.372   1.4608  -0.1644   0.1009
 FBV  N2    N  NC2   0  -0.886   1.8193   0.5770  -1.3252
 FBV  O1    O  OS    0  -0.659   1.8753   0.7479   1.1536
 FBV  O2    O  OS    0  -0.645   1.9332  -1.5398   0.1518
 FBV  F     F  F     0  -0.289  -0.4412   2.1179   0.0346
 FBV  H1    H  HCR6  0   0.285  -4.1543  -0.3662  -0.0692
 FBV  H2    H  HCR6  0   0.278  -2.8408  -2.4650  -0.0533
 FBV  H6    H  HCR6  0   0.296  -3.0013   1.8257  -0.0269
 FBV  H3    H  HCR6  0   0.294  -0.3780  -2.3730   0.0049
 FBV  H21N  H  HNC2  0   0.422   2.7172   1.0496  -1.2878
 FBV  H22N  H  HNC2  0   0.419   1.7759  -0.0494  -2.1221

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
 FBV  C1  C2    aromatic  1.388  0.020  1.388
 FBV  C1  C6    aromatic  1.388  0.020  1.388
 FBV  C2  C3    aromatic  1.386  0.020  1.386
 FBV  C3  C4    aromatic  1.389  0.020  1.389
 FBV  C4  C5    aromatic  1.389  0.020  1.389
 FBV  C4  S     single    1.770  0.020  1.770
 FBV  C5  C6    aromatic  1.379  0.020  1.379
 FBV  C5  F     single    1.332  0.020  1.332
 FBV  S   N2    single    1.647  0.020  1.647
 FBV  S   O1    double    1.453  0.020  1.453
 FBV  S   O2    double    1.455  0.020  1.455
 FBV  C1  H1    single    0.930  0.020  1.080
 FBV  C2  H2    single    0.930  0.020  1.080
 FBV  C6  H6    single    0.930  0.020  1.080
 FBV  C3  H3    single    0.930  0.020  1.080
 FBV  N2  H21N  single    0.890  0.020  1.040
 FBV  N2  H22N  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
 FBV  H1    C1  C6    119.22  3.000
 FBV  H1    C1  C2    120.07  3.000
 FBV  C6    C1  C2    120.71  3.000
 FBV  H2    C2  C3    119.73  3.000
 FBV  H2    C2  C1    120.35  3.000
 FBV  C3    C2  C1    119.92  3.000
 FBV  H3    C3  C4    119.97  3.000
 FBV  H3    C3  C2    120.17  3.000
 FBV  C4    C3  C2    119.85  3.000
 FBV  S     C4  C5    120.68  3.000
 FBV  S     C4  C3    119.92  3.000
 FBV  C5    C4  C3    119.38  3.000
 FBV  F     C5  C6    119.09  3.000
 FBV  F     C5  C4    119.55  3.000
 FBV  C6    C5  C4    121.36  3.000
 FBV  H6    C6  C5    119.99  3.000
 FBV  H6    C6  C1    121.23  3.000
 FBV  C5    C6  C1    118.77  3.000
 FBV  O2    S   O1    118.38  3.000
 FBV  O2    S   N2    112.65  3.000
 FBV  O1    S   N2    106.42  3.000
 FBV  O2    S   C4    106.91  3.000
 FBV  O1    S   C4    109.87  3.000
 FBV  N2    S   C4    101.28  3.000
 FBV  H22N  N2  H21N  110.73  3.000
 FBV  H22N  N2  S     113.14  3.000
 FBV  H21N  N2  S     111.72  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
 FBV  CONST_01  C4    C3  C2  C1    0.00   0.0  0
 FBV  CONST_02  C4    C5  C6  C1    0.00   0.0  0
 FBV  CONST_03  C5    C6  C1  C2    0.00   0.0  0
 FBV  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 FBV  CONST_05  C6    C1  C2  C3    0.00   0.0  0
 FBV  CONST_06  C6    C5  C4  C3    0.00   0.0  0
 FBV  CONST_07  F     C5  C6  C1  180.00   0.0  0
 FBV  CONST_08  S     C4  C3  C2  180.00   0.0  0
 FBV  CONST_09  F     C5  C4  C3  180.00   0.0  0
 FBV  CONST_10  S     C4  C5  C6  180.00   0.0  0
 FBV  CONST_11  H3    C3  C2  C1  180.00   0.0  0
 FBV  CONST_12  H6    C6  C1  C2  180.00   0.0  0
 FBV  CONST_13  H1    C1  C2  C3  180.00   0.0  0
 FBV  CONST_14  H2    C2  C3  C4  180.00   0.0  0
 FBV  Var_01    N2    S   C4  C3  117.13  30.0  2
 FBV  Var_02    H21N  N2  S   C4  155.53  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
 FBV  plan-1  C1  0.020
 FBV  plan-1  C2  0.020
 FBV  plan-1  C3  0.020
 FBV  plan-1  C4  0.020
 FBV  plan-1  C5  0.020
 FBV  plan-1  C6  0.020
 FBV  plan-1  S   0.020
 FBV  plan-1  F   0.020
 FBV  plan-1  H1  0.020
 FBV  plan-1  H2  0.020
 FBV  plan-1  H6  0.020
 FBV  plan-1  H3  0.020

