# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:52:04 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3,5-difluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc(F)cc(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
 FBU  FBU  3,5-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_FBU
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
 FBU  C01   C  CR16  0  -0.541   0.0203  -0.0447  -2.5377
 FBU  C02   C  CR6   0   0.569  -1.1717   0.0175  -1.8450
 FBU  C03   C  CR16  0  -0.408  -1.2336   0.0491  -0.4637
 FBU  C04   C  CR6   0  -0.171  -0.0327   0.0082   0.2239
 FBU  C05   C  CR16  0  -0.391   1.1961  -0.0537  -0.4169
 FBU  C06   C  CR6   0   0.563   1.1874  -0.0795  -1.7963
 FBU  S07   S  S     0   1.372  -0.0537   0.0461   2.0013
 FBU  O08   O  OS    0  -0.641  -1.3797   0.4821   2.4110
 FBU  O09   O  OS    0  -0.657   1.1049   0.7872   2.4728
 FBU  NP0   N  NC2   0  -0.886   0.2420  -1.5361   2.3458
 FBU  F11   F  F     0  -0.298   2.3505  -0.1383  -2.4471
 FBU  F12   F  F     0  -0.298  -2.3110   0.0548  -2.5385
 FBU  HC1   H  HCR6  0   0.320   0.0415  -0.0634  -3.6195
 FBU  HC3   H  HCR6  0   0.311  -2.1869   0.1059   0.0436
 FBU  HC5   H  HCR6  0   0.312   2.1296  -0.0823   0.1290
 FBU  HN01  H  HNC2  0   0.425   0.6302  -1.6531   3.2769
 FBU  HN02  H  HNC2  0   0.421  -0.5698  -2.1314   2.2186

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
 FBU  C01  C02   aromatic  1.380  0.020  1.380
 FBU  C01  C06   aromatic  1.383  0.020  1.383
 FBU  C01  HC1   single    0.930  0.020  1.080
 FBU  C02  C03   aromatic  1.383  0.020  1.383
 FBU  C02  F12   single    1.334  0.020  1.334
 FBU  C03  C04   aromatic  1.384  0.020  1.384
 FBU  C03  HC3   single    0.930  0.020  1.080
 FBU  C04  C05   aromatic  1.387  0.020  1.387
 FBU  C04  S07   single    1.778  0.020  1.778
 FBU  C05  C06   aromatic  1.380  0.020  1.380
 FBU  C05  HC5   single    0.930  0.020  1.080
 FBU  C06  F11   single    1.334  0.020  1.334
 FBU  S07  O08   double    1.455  0.020  1.455
 FBU  S07  O09   double    1.454  0.020  1.454
 FBU  S07  NP0   single    1.646  0.020  1.646
 FBU  NP0  HN01  single    0.890  0.020  1.040
 FBU  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
 FBU  HC1   C01  C06   121.26  3.000
 FBU  HC1   C01  C02   121.30  3.000
 FBU  C06   C01  C02   117.45  3.000
 FBU  F12   C02  C03   118.70  3.000
 FBU  F12   C02  C01   118.54  3.000
 FBU  C03   C02  C01   122.75  3.000
 FBU  HC3   C03  C04   122.23  3.000
 FBU  HC3   C03  C02   120.61  3.000
 FBU  C04   C03  C02   117.16  3.000
 FBU  S07   C04  C05   118.24  3.000
 FBU  S07   C04  C03   119.06  3.000
 FBU  C05   C04  C03   122.70  3.000
 FBU  HC5   C05  C06   120.63  3.000
 FBU  HC5   C05  C04   122.17  3.000
 FBU  C06   C05  C04   117.20  3.000
 FBU  F11   C06  C05   118.88  3.000
 FBU  F11   C06  C01   118.38  3.000
 FBU  C05   C06  C01   122.74  3.000
 FBU  NP0   S07  O09   106.19  3.000
 FBU  NP0   S07  O08   113.13  3.000
 FBU  O09   S07  O08   118.83  3.000
 FBU  NP0   S07  C04   100.76  3.000
 FBU  O09   S07  C04   109.01  3.000
 FBU  O08   S07  C04   107.38  3.000
 FBU  HN02  NP0  HN01  110.68  3.000
 FBU  HN02  NP0  S07   113.20  3.000
 FBU  HN01  NP0  S07   111.80  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
 FBU  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 FBU  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 FBU  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 FBU  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 FBU  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 FBU  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 FBU  CONST_07  F11   C06  C01  C02  180.00   0.0  0
 FBU  CONST_08  S07   C04  C03  C02  180.00   0.0  0
 FBU  CONST_09  F12   C02  C03  C04  180.00   0.0  0
 FBU  CONST_10  F11   C06  C05  C04  180.00   0.0  0
 FBU  CONST_11  F12   C02  C01  C06  180.00   0.0  0
 FBU  CONST_12  S07   C04  C05  C06  180.00   0.0  0
 FBU  CONST_13  HC3   C03  C02  C01  180.00   0.0  0
 FBU  CONST_14  HC5   C05  C06  C01  180.00   0.0  0
 FBU  CONST_15  HC1   C01  C02  C03  180.00   0.0  0
 FBU  Var_01    O08   S07  C04  C03  -15.29  30.0  2
 FBU  Var_02    HN01  NP0  S07  C04  157.10  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
 FBU  plan-1  C01  0.020
 FBU  plan-1  C02  0.020
 FBU  plan-1  C03  0.020
 FBU  plan-1  C04  0.020
 FBU  plan-1  C05  0.020
 FBU  plan-1  C06  0.020
 FBU  plan-1  S07  0.020
 FBU  plan-1  F11  0.020
 FBU  plan-1  F12  0.020
 FBU  plan-1  HC1  0.020
 FBU  plan-1  HC3  0.020
 FBU  plan-1  HC5  0.020

