# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:23:18 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3-fluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cccc(F)c1
#
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
 FBW  FBW  3-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_FBW
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
 FBW  C1    C  CR16  0  -0.390  -2.6610   0.8531  -0.0160
 FBW  C2    C  CR6   0   0.544  -2.2064  -0.4541  -0.0370
 FBW  C3    C  CR16  0  -0.376  -0.8648  -0.7697  -0.0103
 FBW  C4    C  CR6   0  -0.187   0.0393   0.2840   0.0375
 FBW  C5    C  CR16  0  -0.247  -0.3720   1.6062   0.0631
 FBW  C6    C  CR16  0  -0.226  -1.7336   1.8811   0.0336
 FBW  S     S  S     0   1.366   1.7713  -0.0985   0.0766
 FBW  N2    N  NC2   0  -0.887   2.0262  -0.5300  -1.4958
 FBW  O1    O  OS    0  -0.647   2.4838   1.1129   0.4564
 FBW  O2    O  OS    0  -0.662   1.9828  -1.3042   0.8626
 FBW  F     F  F     0  -0.305  -3.1005  -1.4485  -0.0817
 FBW  H1    H  HCR6  0   0.296  -3.7227   1.0600  -0.0363
 FBW  H6    H  HCR6  0   0.286  -2.0735   2.9073   0.0528
 FBW  H3    H  HCR6  0   0.307  -0.5435  -1.8031  -0.0269
 FBW  H5    H  HCR6  0   0.290   0.3443   2.4138   0.1049
 FBW  H21N  H  HNC2  0   0.418   2.0276   0.2654  -2.1261
 FBW  H22N  H  HNC2  0   0.422   2.8838  -1.0644  -1.6015

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
 FBW  C1  C2    aromatic  1.384  0.020  1.384
 FBW  C1  C6    aromatic  1.385  0.020  1.385
 FBW  C2  C3    aromatic  1.378  0.020  1.378
 FBW  C2  F     single    1.338  0.020  1.338
 FBW  C3  C4    aromatic  1.389  0.020  1.389
 FBW  C4  C5    aromatic  1.385  0.020  1.385
 FBW  C4  S     single    1.774  0.020  1.774
 FBW  C5  C6    aromatic  1.389  0.020  1.389
 FBW  S   N2    single    1.650  0.020  1.650
 FBW  S   O1    double    1.456  0.020  1.456
 FBW  S   O2    double    1.455  0.020  1.455
 FBW  C1  H1    single    0.930  0.020  1.080
 FBW  C6  H6    single    0.930  0.020  1.080
 FBW  C3  H3    single    0.930  0.020  1.080
 FBW  C5  H5    single    0.930  0.020  1.080
 FBW  N2  H21N  single    0.890  0.020  1.040
 FBW  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
 FBW  H1    C1  C6    121.04  3.000
 FBW  H1    C1  C2    120.18  3.000
 FBW  C6    C1  C2    118.78  3.000
 FBW  F     C2  C3    118.74  3.000
 FBW  F     C2  C1    118.88  3.000
 FBW  C3    C2  C1    122.38  3.000
 FBW  H3    C3  C4    122.10  3.000
 FBW  H3    C3  C2    120.48  3.000
 FBW  C4    C3  C2    117.42  3.000
 FBW  S     C4  C5    119.69  3.000
 FBW  S     C4  C3    118.21  3.000
 FBW  C5    C4  C3    122.10  3.000
 FBW  H5    C5  C6    120.17  3.000
 FBW  H5    C5  C4    121.17  3.000
 FBW  C6    C5  C4    118.66  3.000
 FBW  H6    C6  C5    119.70  3.000
 FBW  H6    C6  C1    119.64  3.000
 FBW  C5    C6  C1    120.66  3.000
 FBW  O2    S   O1    118.53  3.000
 FBW  O2    S   N2    106.00  3.000
 FBW  O1    S   N2    112.99  3.000
 FBW  O2    S   C4    109.42  3.000
 FBW  O1    S   C4    107.71  3.000
 FBW  N2    S   C4    100.73  3.000
 FBW  H22N  N2  H21N  110.26  3.000
 FBW  H22N  N2  S     111.53  3.000
 FBW  H21N  N2  S     112.77  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
 FBW  CONST_01  C4    C3  C2  C1    0.00   0.0  0
 FBW  CONST_02  C4    C5  C6  C1    0.00   0.0  0
 FBW  CONST_03  C5    C6  C1  C2    0.00   0.0  0
 FBW  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 FBW  CONST_05  C6    C1  C2  C3    0.00   0.0  0
 FBW  CONST_06  C6    C5  C4  C3    0.00   0.0  0
 FBW  CONST_07  S     C4  C3  C2  180.00   0.0  0
 FBW  CONST_08  F     C2  C3  C4  180.00   0.0  0
 FBW  CONST_09  F     C2  C1  C6  180.00   0.0  0
 FBW  CONST_10  S     C4  C5  C6  180.00   0.0  0
 FBW  CONST_11  H3    C3  C2  C1  180.00   0.0  0
 FBW  CONST_12  H5    C5  C6  C1  180.00   0.0  0
 FBW  CONST_13  H6    C6  C1  C2  180.00   0.0  0
 FBW  CONST_14  H1    C1  C2  C3  180.00   0.0  0
 FBW  Var_01    N2    S   C4  C3   75.38  30.0  2
 FBW  Var_02    H21N  N2  S   C4   73.77  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
 FBW  plan-1  C1  0.020
 FBW  plan-1  C2  0.020
 FBW  plan-1  C3  0.020
 FBW  plan-1  C4  0.020
 FBW  plan-1  C5  0.020
 FBW  plan-1  C6  0.020
 FBW  plan-1  S   0.020
 FBW  plan-1  F   0.020
 FBW  plan-1  H1  0.020
 FBW  plan-1  H6  0.020
 FBW  plan-1  H3  0.020
 FBW  plan-1  H5  0.020

