# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:42:23 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 5-chloranylthiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc(Cl)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
 8K2  8K2  5-chloranylthiophene-2-sulfonamide  ligand  14  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8K2
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
 8K2  C2  C   CR15  0  -0.126  -1.5249   1.4836  -0.0340
 8K2  CL  CL  CL    0  -0.049  -3.5443  -0.3504   0.2501
 8K2  C3  C   CR5   0  -0.237  -1.9376   0.1968   0.1323
 8K2  C1  C   CR15  0  -0.148  -0.1137   1.5731  -0.0987
 8K2  S1  S   S2    0   0.362  -0.6428  -0.9270   0.2122
 8K2  C   C   CR5   0  -0.441   0.4851   0.3558   0.0213
 8K2  S   S   S     0   1.366   2.2015   0.0355  -0.0313
 8K2  O   O   OS    0  -0.658   2.4382  -1.1490  -0.8388
 8K2  O1  O   OS    0  -0.639   2.8462   1.2853  -0.3989
 8K2  N   N   NC2   0  -0.882   2.4862  -0.4189   1.5253
 8K2  H3  H   HCR5  0   0.304  -2.1948   2.3265  -0.1090
 8K2  H2  H   HCR5  0   0.304   0.4245   2.5005  -0.2295
 8K2  H1  H   HNC2  0   0.420   2.4601   0.3582   2.1774
 8K2  H   H   HNC2  0   0.424   3.3590  -0.9312   1.6143

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
 8K2  C2  C3  aromatic  1.362  0.020  1.362
 8K2  C2  C1  aromatic  1.415  0.020  1.415
 8K2  CL  C3  single    1.701  0.020  1.701
 8K2  C3  S1  aromatic  1.716  0.020  1.716
 8K2  C1  C   aromatic  1.362  0.020  1.362
 8K2  S1  C   aromatic  1.719  0.020  1.719
 8K2  C   S   single    1.747  0.020  1.747
 8K2  S   O   double    1.453  0.020  1.453
 8K2  S   O1  double    1.454  0.020  1.454
 8K2  S   N   single    1.646  0.020  1.646
 8K2  C2  H3  single    0.930  0.020  1.080
 8K2  C1  H2  single    0.930  0.020  1.080
 8K2  N   H1  single    0.890  0.020  1.040
 8K2  N   H   single    0.860  0.020  1.020

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
 8K2  H3  C2  C1  124.49  3.000
 8K2  H3  C2  C3  123.95  3.000
 8K2  C1  C2  C3  111.57  3.000
 8K2  S1  C3  CL  119.91  3.000
 8K2  S1  C3  C2  113.32  3.000
 8K2  CL  C3  C2  126.77  3.000
 8K2  H2  C1  C   123.99  3.000
 8K2  H2  C1  C2  123.82  3.000
 8K2  C   C1  C2  112.19  3.000
 8K2  C   S1  C3   90.07  3.000
 8K2  S   C   S1  120.75  3.000
 8K2  S   C   C1  126.39  3.000
 8K2  S1  C   C1  112.86  3.000
 8K2  N   S   O1  113.56  3.000
 8K2  N   S   O   105.80  3.000
 8K2  O1  S   O   119.22  3.000
 8K2  N   S   C   101.07  3.000
 8K2  O1  S   C   106.61  3.000
 8K2  O   S   C   109.05  3.000
 8K2  H   N   H1  110.60  3.000
 8K2  H   N   S   111.75  3.000
 8K2  H1  N   S   113.07  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
 8K2  CONST_01  C   S1  C3  C2     0.00   0.0  0
 8K2  CONST_02  S1  C   C1  C2     0.00   0.0  0
 8K2  CONST_03  C   C1  C2  C3     0.00   0.0  0
 8K2  CONST_04  C1  C   S1  C3     0.00   0.0  0
 8K2  CONST_05  S1  C3  C2  C1     0.00   0.0  0
 8K2  CONST_06  S   C   C1  C2   180.00   0.0  0
 8K2  CONST_07  C1  C2  C3  CL   180.00   0.0  0
 8K2  CONST_08  C   S1  C3  CL   180.00   0.0  0
 8K2  CONST_09  S   C   S1  C3   180.00   0.0  0
 8K2  CONST_10  H2  C1  C2  C3   180.00   0.0  0
 8K2  CONST_11  H3  C2  C3  S1   180.00   0.0  0
 8K2  Var_01    O   S   C   C1  -137.13  30.0  2
 8K2  Var_02    H1  N   S   C    -73.25  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
 8K2  plan-1  C2  0.020
 8K2  plan-1  CL  0.020
 8K2  plan-1  C3  0.020
 8K2  plan-1  C1  0.020
 8K2  plan-1  S1  0.020
 8K2  plan-1  C   0.020
 8K2  plan-1  S   0.020
 8K2  plan-1  H3  0.020
 8K2  plan-1  H2  0.020

