# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:50:45 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-fluorobenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(F)cc1
#
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
 FBS  FBS  4-fluorobenzene-1-sulfonamide  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_FBS
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
 FBS  C01   C  CR6   0   0.551  -2.6291  -0.0306  -0.0127
 FBS  C02   C  CR16  0  -0.401  -1.9311  -1.2245  -0.0840
 FBS  C03   C  CR16  0  -0.197  -0.5492  -1.1849  -0.0646
 FBS  C04   C  CR6   0  -0.220   0.0994   0.0417   0.0254
 FBS  C05   C  CR16  0  -0.214  -0.6130   1.2292   0.0994
 FBS  C06   C  CR16  0  -0.400  -1.9988   1.1953   0.0783
 FBS  S07   S  S     0   1.364   1.8664   0.0703   0.0649
 FBS  O08   O  OS    0  -0.650   2.2805   1.4101   0.4590
 FBS  O09   O  OS    0  -0.666   2.3530  -1.0590   0.8438
 FBS  NP0   N  NC2   0  -0.887   2.2249  -0.2825  -1.5075
 FBS  F11   F  F     0  -0.301  -3.9639  -0.0686  -0.0320
 FBS  HC2   H  HCR6  0   0.297  -2.4580  -2.1666  -0.1525
 FBS  HC3   H  HCR6  0   0.296   0.0104  -2.1089  -0.1207
 FBS  HC5   H  HCR6  0   0.294  -0.1053   2.1805   0.1749
 FBS  HC6   H  HCR6  0   0.297  -2.5756   2.1085   0.1358
 FBS  HN01  H  HNC2  0   0.416   2.0409   0.4917  -2.1374
 FBS  HN02  H  HNC2  0   0.420   3.1855  -0.5977  -1.6080

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
 FBS  C01  C02   aromatic  1.385  0.020  1.385
 FBS  C01  C06   aromatic  1.381  0.020  1.381
 FBS  C01  F11   single    1.335  0.020  1.335
 FBS  C02  C03   aromatic  1.383  0.020  1.383
 FBS  C02  HC2   single    0.930  0.020  1.080
 FBS  C03  C04   aromatic  1.390  0.020  1.390
 FBS  C03  HC3   single    0.930  0.020  1.080
 FBS  C04  C05   aromatic  1.387  0.020  1.387
 FBS  C04  S07   single    1.768  0.020  1.768
 FBS  C05  C06   aromatic  1.386  0.020  1.386
 FBS  C05  HC5   single    0.930  0.020  1.080
 FBS  C06  HC6   single    0.930  0.020  1.080
 FBS  S07  O08   double    1.457  0.020  1.457
 FBS  S07  O09   double    1.456  0.020  1.456
 FBS  S07  NP0   single    1.651  0.020  1.651
 FBS  NP0  HN01  single    0.890  0.020  1.040
 FBS  NP0  HN02  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
 FBS  F11   C01  C06   118.83  3.000
 FBS  F11   C01  C02   118.59  3.000
 FBS  C06   C01  C02   122.58  3.000
 FBS  HC2   C02  C03   120.85  3.000
 FBS  HC2   C02  C01   120.58  3.000
 FBS  C03   C02  C01   118.58  3.000
 FBS  HC3   C03  C04   121.03  3.000
 FBS  HC3   C03  C02   119.47  3.000
 FBS  C04   C03  C02   119.50  3.000
 FBS  S07   C04  C05   119.89  3.000
 FBS  S07   C04  C03   118.82  3.000
 FBS  C05   C04  C03   121.28  3.000
 FBS  HC5   C05  C06   119.48  3.000
 FBS  HC5   C05  C04   121.07  3.000
 FBS  C06   C05  C04   119.45  3.000
 FBS  HC6   C06  C05   120.76  3.000
 FBS  HC6   C06  C01   120.63  3.000
 FBS  C05   C06  C01   118.61  3.000
 FBS  NP0   S07  O09   105.74  3.000
 FBS  NP0   S07  O08   113.12  3.000
 FBS  O09   S07  O08   118.28  3.000
 FBS  NP0   S07  C04   101.09  3.000
 FBS  O09   S07  C04   109.48  3.000
 FBS  O08   S07  C04   107.76  3.000
 FBS  HN02  NP0  HN01  110.29  3.000
 FBS  HN02  NP0  S07   111.46  3.000
 FBS  HN01  NP0  S07   112.87  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
 FBS  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 FBS  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 FBS  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 FBS  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 FBS  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 FBS  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 FBS  CONST_07  S07   C04  C03  C02   180.00   0.0  0
 FBS  CONST_08  F11   C01  C02  C03   180.00   0.0  0
 FBS  CONST_09  F11   C01  C06  C05   180.00   0.0  0
 FBS  CONST_10  S07   C04  C05  C06   180.00   0.0  0
 FBS  CONST_11  HC3   C03  C02  C01   180.00   0.0  0
 FBS  CONST_12  HC5   C05  C06  C01   180.00   0.0  0
 FBS  CONST_13  HC6   C06  C01  C02   180.00   0.0  0
 FBS  CONST_14  HC2   C02  C03  C04   180.00   0.0  0
 FBS  Var_01    O08   S07  C04  C03  -167.45  30.0  2
 FBS  Var_02    HN01  NP0  S07  C04    73.46  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
 FBS  plan-1  C01  0.020
 FBS  plan-1  C02  0.020
 FBS  plan-1  C03  0.020
 FBS  plan-1  C04  0.020
 FBS  plan-1  C05  0.020
 FBS  plan-1  C06  0.020
 FBS  plan-1  S07  0.020
 FBS  plan-1  F11  0.020
 FBS  plan-1  HC2  0.020
 FBS  plan-1  HC3  0.020
 FBS  plan-1  HC5  0.020
 FBS  plan-1  HC6  0.020

