# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:55:55 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 2,6-difluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)cccc1F
#
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
 FBT  FBT  2,6-difluorobenzenesulfonamide  ligand  17  12  .  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_FBT
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
 FBT  C01   C  CR16  0  -0.210  -0.0345  -0.0548  -3.0861
 FBT  C02   C  CR16  0  -0.417  -1.1986  -0.1819  -2.3423
 FBT  C03   C  CR6   0   0.653  -1.1048  -0.1548  -0.9692
 FBT  C04   C  CR6   0  -0.607   0.1114  -0.0099  -0.3013
 FBT  C05   C  CR6   0   0.610   1.2550   0.1105  -1.0873
 FBT  C06   C  CR16  0  -0.417   1.1950   0.0907  -2.4677
 FBT  S07   S  S     0   1.380   0.1182   0.0581   1.4760
 FBT  O08   O  OS    0  -0.653  -0.9003   0.9979   1.9081
 FBT  O09   O  OS    0  -0.633   1.4822   0.2713   1.9214
 FBT  NP0   N  NC2   0  -0.883  -0.4384  -1.4465   1.8374
 FBT  F11   F  F     0  -0.285  -2.2162  -0.2823  -0.2511
 FBT  F12   F  F     0  -0.281   2.4496   0.2447  -0.5246
 FBT  HC1   H  HCR6  0   0.296  -0.0879  -0.0710  -4.1655
 FBT  HC2   H  HCR6  0   0.300  -2.1630  -0.3003  -2.8169
 FBT  HC6   H  HCR6  0   0.300   2.1048   0.1891  -3.0438
 FBT  HN01  H  HNC2  0   0.425  -0.9067  -1.4679   2.7382
 FBT  HN02  H  HNC2  0   0.421   0.2793  -2.1613   1.7828

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
 FBT  C01  C02   aromatic  1.387  0.020  1.387
 FBT  C01  C06   aromatic  1.384  0.020  1.384
 FBT  C01  HC1   single    0.930  0.020  1.080
 FBT  C02  C03   aromatic  1.376  0.020  1.376
 FBT  C02  HC2   single    0.930  0.020  1.080
 FBT  C03  C04   aromatic  1.395  0.020  1.395
 FBT  C03  F11   single    1.329  0.020  1.329
 FBT  C04  C05   aromatic  1.393  0.020  1.393
 FBT  C04  S07   single    1.779  0.020  1.779
 FBT  C05  C06   aromatic  1.382  0.020  1.382
 FBT  C05  F12   single    1.327  0.020  1.327
 FBT  C06  HC6   single    0.930  0.020  1.080
 FBT  S07  O08   double    1.452  0.020  1.452
 FBT  S07  O09   double    1.451  0.020  1.451
 FBT  S07  NP0   single    1.644  0.020  1.644
 FBT  NP0  HN01  single    0.890  0.020  1.040
 FBT  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
 FBT  HC1   C01  C06   119.45  3.000
 FBT  HC1   C01  C02   119.52  3.000
 FBT  C06   C01  C02   121.03  3.000
 FBT  HC2   C02  C03   120.05  3.000
 FBT  HC2   C02  C01   121.54  3.000
 FBT  C03   C02  C01   118.41  3.000
 FBT  F11   C03  C04   118.69  3.000
 FBT  F11   C03  C02   118.69  3.000
 FBT  C04   C03  C02   122.62  3.000
 FBT  S07   C04  C05   123.88  3.000
 FBT  S07   C04  C03   119.06  3.000
 FBT  C05   C04  C03   117.03  3.000
 FBT  F12   C05  C06   117.65  3.000
 FBT  F12   C05  C04   120.56  3.000
 FBT  C06   C05  C04   121.79  3.000
 FBT  HC6   C06  C05   119.63  3.000
 FBT  HC6   C06  C01   121.26  3.000
 FBT  C05   C06  C01   119.11  3.000
 FBT  NP0   S07  O09   112.66  3.000
 FBT  NP0   S07  O08   106.83  3.000
 FBT  O09   S07  O08   118.24  3.000
 FBT  NP0   S07  C04   100.57  3.000
 FBT  O09   S07  C04   108.42  3.000
 FBT  O08   S07  C04   108.63  3.000
 FBT  HN02  NP0  HN01  111.05  3.000
 FBT  HN02  NP0  S07   113.17  3.000
 FBT  HN01  NP0  S07   111.74  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
 FBT  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 FBT  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 FBT  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 FBT  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 FBT  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 FBT  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 FBT  CONST_07  F11   C03  C02  C01   180.00   0.0  0
 FBT  CONST_08  F12   C05  C06  C01   180.00   0.0  0
 FBT  CONST_09  S07   C04  C03  C02   180.00   0.0  0
 FBT  CONST_10  F12   C05  C04  C03   180.00   0.0  0
 FBT  CONST_11  F11   C03  C04  C05   180.00   0.0  0
 FBT  CONST_12  S07   C04  C05  C06   180.00   0.0  0
 FBT  CONST_13  HC6   C06  C01  C02   180.00   0.0  0
 FBT  CONST_14  HC1   C01  C02  C03   180.00   0.0  0
 FBT  CONST_15  HC2   C02  C03  C04   180.00   0.0  0
 FBT  Var_01    O08   S07  C04  C03   -47.74  30.0  2
 FBT  Var_02    HN01  NP0  S07  C04  -153.33  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
 FBT  plan-1  C01  0.020
 FBT  plan-1  C02  0.020
 FBT  plan-1  C03  0.020
 FBT  plan-1  C04  0.020
 FBT  plan-1  C05  0.020
 FBT  plan-1  C06  0.020
 FBT  plan-1  S07  0.020
 FBT  plan-1  F11  0.020
 FBT  plan-1  F12  0.020
 FBT  plan-1  HC1  0.020
 FBT  plan-1  HC2  0.020
 FBT  plan-1  HC6  0.020

