# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:04:34 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccccc1
#
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
 FB2  FB2  'benzenesulfonamide       '  ligand  17  10  .  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_FB2
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
 FB2  C01   C  CR16  0  -0.236  -3.1130   0.0168  -0.0966
 FB2  C02   C  CR16  0  -0.242  -2.4565  -1.2022  -0.0095
 FB2  C03   C  CR16  0  -0.236  -1.0697  -1.2452   0.0447
 FB2  C04   C  CR6   0  -0.202  -0.3612  -0.0539   0.0054
 FB2  C05   C  CR16  0  -0.219  -1.0054   1.1748  -0.0814
 FB2  C06   C  CR16  0  -0.245  -2.3890   1.2035  -0.1325
 FB2  S07   S  S     0   1.361   1.4069  -0.0806   0.0913
 FB2  O09   O  OS    0  -0.667   1.8711   1.0395   0.8974
 FB2  O08   O  OS    0  -0.652   1.8169  -1.4239   0.4785
 FB2  NP0   N  NC2   0  -0.887   1.8063   0.2924  -1.4673
 FB2  H01   H  HCR6  0   0.273  -4.1938   0.0451  -0.1338
 FB2  H02   H  HCR6  0   0.274  -3.0218  -2.1238   0.0207
 FB2  H06   H  HCR6  0   0.274  -2.9033   2.1527  -0.1987
 FB2  H03   H  HCR6  0   0.284  -0.5584  -2.1951   0.1188
 FB2  H05   H  HCR6  0   0.285  -0.4414   2.0978  -0.1091
 FB2  HP01  H  HNC2  0   0.415   1.6466  -0.4765  -2.1101
 FB2  HP02  H  HNC2  0   0.420   2.7673   0.6144  -1.5372

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
 FB2  C01  C02   aromatic  1.387  0.020  1.387
 FB2  C01  C06   aromatic  1.391  0.020  1.391
 FB2  C02  C03   aromatic  1.389  0.020  1.389
 FB2  C03  C04   aromatic  1.387  0.020  1.387
 FB2  C04  C05   aromatic  1.390  0.020  1.390
 FB2  C04  S07   single    1.770  0.020  1.770
 FB2  C05  C06   aromatic  1.385  0.020  1.385
 FB2  S07  O08   double    1.457  0.020  1.457
 FB2  S07  O09   double    1.456  0.020  1.456
 FB2  S07  NP0   single    1.652  0.020  1.652
 FB2  C01  H01   single    0.930  0.020  1.080
 FB2  C02  H02   single    0.930  0.020  1.080
 FB2  C06  H06   single    0.930  0.020  1.080
 FB2  C03  H03   single    0.930  0.020  1.080
 FB2  C05  H05   single    0.930  0.020  1.080
 FB2  NP0  HP01  single    0.890  0.020  1.040
 FB2  NP0  HP02  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
 FB2  H01   C01  C06   119.80  3.000
 FB2  H01   C01  C02   119.86  3.000
 FB2  C06   C01  C02   120.34  3.000
 FB2  H02   C02  C03   119.64  3.000
 FB2  H02   C02  C01   120.21  3.000
 FB2  C03   C02  C01   120.15  3.000
 FB2  H03   C03  C04   121.00  3.000
 FB2  H03   C03  C02   120.14  3.000
 FB2  C04   C03  C02   118.85  3.000
 FB2  S07   C04  C05   118.63  3.000
 FB2  S07   C04  C03   119.73  3.000
 FB2  C05   C04  C03   121.63  3.000
 FB2  H05   C05  C06   120.14  3.000
 FB2  H05   C05  C04   120.93  3.000
 FB2  C06   C05  C04   118.92  3.000
 FB2  H06   C06  C05   119.70  3.000
 FB2  H06   C06  C01   120.19  3.000
 FB2  C05   C06  C01   120.10  3.000
 FB2  NP0   S07  O08   113.02  3.000
 FB2  NP0   S07  O09   105.76  3.000
 FB2  O08   S07  O09   118.19  3.000
 FB2  NP0   S07  C04   101.09  3.000
 FB2  O09   S07  C04   109.49  3.000
 FB2  O08   S07  C04   107.93  3.000
 FB2  HP02  NP0  HP01  110.20  3.000
 FB2  HP02  NP0  S07   111.43  3.000
 FB2  HP01  NP0  S07   112.86  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
 FB2  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 FB2  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 FB2  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 FB2  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 FB2  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 FB2  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 FB2  CONST_07  S07   C04  C03  C02  180.00   0.0  0
 FB2  CONST_08  S07   C04  C05  C06  180.00   0.0  0
 FB2  CONST_09  H03   C03  C02  C01  180.00   0.0  0
 FB2  CONST_10  H05   C05  C06  C01  180.00   0.0  0
 FB2  CONST_11  H06   C06  C01  C02  180.00   0.0  0
 FB2  CONST_12  H01   C01  C02  C03  180.00   0.0  0
 FB2  CONST_13  H02   C02  C03  C04  180.00   0.0  0
 FB2  Var_01    O08   S07  C04  C03  -11.85  30.0  2
 FB2  Var_02    HP01  NP0  S07  C04  -73.87  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
 FB2  plan-1  C01  0.020
 FB2  plan-1  C02  0.020
 FB2  plan-1  C03  0.020
 FB2  plan-1  C04  0.020
 FB2  plan-1  C05  0.020
 FB2  plan-1  C06  0.020
 FB2  plan-1  S07  0.020
 FB2  plan-1  H01  0.020
 FB2  plan-1  H02  0.020
 FB2  plan-1  H06  0.020
 FB2  plan-1  H03  0.020
 FB2  plan-1  H05  0.020

