# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:29:15 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 2-chlorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccccc1Cl
#
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
 FB1  FB1  2-chlorobenzenesulfonamide  ligand  17  11  .  2021-08-09  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FB1
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
 FB1  C4   C   CR16  0  -0.247   3.0830  -0.5519   0.0180
 FB1  CL1  CL  CL    0  -0.093   0.2768   2.2521  -0.0741
 FB1  C3   C   CR16  0  -0.232   2.3619  -1.7351   0.0468
 FB1  C2   C   CR16  0  -0.254   0.9766  -1.6971   0.0320
 FB1  C1   C   CR6   0  -0.143   0.3107  -0.4785  -0.0087
 FB1  C6   C   CR6   0  -0.011   1.0418   0.7086  -0.0363
 FB1  C5   C   CR16  0  -0.199   2.4266   0.6693  -0.0226
 FB1  S    S   S     0   1.376  -1.4671  -0.4942  -0.0574
 FB1  N    N   NC2   0  -0.882  -1.8456   0.2577   1.3531
 FB1  O1   O   OS    0  -0.657  -1.9322   0.3624  -1.1343
 FB1  O2   O   OS    0  -0.646  -1.8745  -1.8911  -0.0572
 FB1  H5   H   HCR6  0   0.294   2.9907   1.5915  -0.0438
 FB1  H2   H   HCR6  0   0.292   0.4128  -2.6187   0.0559
 FB1  H4   H   HCR6  0   0.283   4.1642  -0.5708   0.0276
 FB1  H3   H   HCR6  0   0.278   2.8718  -2.6876   0.0817
 FB1  H1N  H   HNC2  0   0.420  -1.8565  -0.3658   2.1523
 FB1  H2N  H   HNC2  0   0.423  -2.7017   0.7974   1.2875

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
 FB1  CL1  C6   single    1.723  0.020  1.723
 FB1  C6   C1   aromatic  1.394  0.020  1.394
 FB1  C6   C5   aromatic  1.385  0.020  1.385
 FB1  C1   S    single    1.779  0.020  1.779
 FB1  C1   C2   aromatic  1.389  0.020  1.389
 FB1  S    O1   double    1.453  0.020  1.453
 FB1  S    O2   double    1.455  0.020  1.455
 FB1  S    N    single    1.643  0.020  1.643
 FB1  C5   C4   aromatic  1.387  0.020  1.387
 FB1  C4   C3   aromatic  1.386  0.020  1.386
 FB1  C3   C2   aromatic  1.386  0.020  1.386
 FB1  C5   H5   single    0.930  0.020  1.080
 FB1  C2   H2   single    0.930  0.020  1.080
 FB1  C4   H4   single    0.930  0.020  1.080
 FB1  C3   H3   single    0.930  0.020  1.080
 FB1  N    H1N  single    0.890  0.020  1.040
 FB1  N    H2N  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
 FB1  H4   C4  C5   119.26  3.000
 FB1  H4   C4  C3   120.34  3.000
 FB1  C5   C4  C3   120.40  3.000
 FB1  H3   C3  C2   119.73  3.000
 FB1  H3   C3  C4   120.50  3.000
 FB1  C2   C3  C4   119.76  3.000
 FB1  H2   C2  C1   119.91  3.000
 FB1  H2   C2  C3   119.86  3.000
 FB1  C1   C2  C3   120.23  3.000
 FB1  S    C1  C6   122.08  3.000
 FB1  S    C1  C2   118.17  3.000
 FB1  C6   C1  C2   119.74  3.000
 FB1  C5   C6  C1   119.98  3.000
 FB1  C5   C6  CL1  117.99  3.000
 FB1  C1   C6  CL1  122.02  3.000
 FB1  H5   C5  C6   119.81  3.000
 FB1  H5   C5  C4   120.30  3.000
 FB1  C6   C5  C4   119.88  3.000
 FB1  O2   S   O1   118.46  3.000
 FB1  O2   S   N    112.02  3.000
 FB1  O1   S   N    107.03  3.000
 FB1  N    S   C1   101.70  3.000
 FB1  O2   S   C1   106.76  3.000
 FB1  O1   S   C1   109.58  3.000
 FB1  H2N  N   H1N  111.67  3.000
 FB1  H2N  N   S    112.49  3.000
 FB1  H1N  N   S    113.45  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
 FB1  CONST_01  C1   C6  C5  C4      0.00   0.0  0
 FB1  CONST_02  C1   C2  C3  C4      0.00   0.0  0
 FB1  CONST_03  C6   C5  C4  C3      0.00   0.0  0
 FB1  CONST_04  C6   C1  C2  C3      0.00   0.0  0
 FB1  CONST_05  C5   C6  C1  C2      0.00   0.0  0
 FB1  CONST_06  C5   C4  C3  C2      0.00   0.0  0
 FB1  CONST_07  CL1  C6  C5  C4    180.00   0.0  0
 FB1  CONST_08  C2   C1  C6  CL1   180.00   0.0  0
 FB1  CONST_09  S    C1  C2  C3    180.00   0.0  0
 FB1  CONST_10  S    C1  C6  C5    180.00   0.0  0
 FB1  CONST_11  H2   C2  C3  C4    180.00   0.0  0
 FB1  CONST_12  H5   C5  C4  C3    180.00   0.0  0
 FB1  CONST_13  H4   C4  C3  C2    180.00   0.0  0
 FB1  CONST_14  H3   C3  C2  C1    180.00   0.0  0
 FB1  Var_01    O1   S   C1  C2   -130.04  30.0  2
 FB1  Var_02    H1N  N   S   C1    -84.50  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
 FB1  plan-1  C4   0.020
 FB1  plan-1  CL1  0.020
 FB1  plan-1  C3   0.020
 FB1  plan-1  C2   0.020
 FB1  plan-1  C1   0.020
 FB1  plan-1  C6   0.020
 FB1  plan-1  C5   0.020
 FB1  plan-1  S    0.020
 FB1  plan-1  H5   0.020
 FB1  plan-1  H2   0.020
 FB1  plan-1  H4   0.020
 FB1  plan-1  H3   0.020

