# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 15:48:29 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
#
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
 4G9  4G9  2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide  ligand  30  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4G9
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
 4G9  CL2  CL  CL    0  -0.090  -2.7305  -2.5753  -0.5628
 4G9  C10  C   CR6   0  -0.067  -1.3251  -1.5999  -0.3378
 4G9  C3   C   CR6   0  -0.128  -1.3128  -0.2122  -0.4746
 4G9  S    S   S     0   1.380  -2.7588   0.7784  -0.8449
 4G9  O1   O   OS    0  -0.646  -2.2661   2.0534  -1.3375
 4G9  O2   O   OS    0  -0.636  -3.6680   0.0114  -1.6706
 4G9  N1   N   N     0  -0.538  -3.4976   1.0789   0.5959
 4G9  C2   C   CH3   0  -0.536  -2.7581   1.9087   1.5413
 4G9  C1   C   CH3   0  -0.534  -4.2397  -0.0053   1.2279
 4G9  C9   C   CR16  0  -0.182  -0.1467  -2.2501  -0.0092
 4G9  C8   C   CR16  0  -0.307   1.0333  -1.5575   0.1951
 4G9  C5   C   CR6   0   0.425   1.0519  -0.1695   0.0679
 4G9  C4   C   CR16  0  -0.348  -0.1302   0.4849  -0.2722
 4G9  N2   N   NH1   0  -0.749   2.1803   0.6274   0.2495
 4G9  C6   C   C     0   0.552   3.4339   0.2518   0.6144
 4G9  O3   O   O     0  -0.431   3.7770  -0.8831   0.8527
 4G9  C7   C   CH2   0  -0.594   4.3771   1.4427   0.6814
 4G9  H4   H   HCH3  0   0.270  -2.3242   2.7740   1.0493
 4G9  H5   H   HCH3  0   0.272  -3.4640   2.2698   2.2869
 4G9  H6   H   HCH3  0   0.239  -1.9704   1.3511   2.0575
 4G9  H1   H   HCH3  0   0.237  -3.5895  -0.6954   1.7722
 4G9  H3   H   HCH3  0   0.268  -4.9322   0.4446   1.9374
 4G9  H2   H   HCH3  0   0.269  -4.8198  -0.5596   0.4974
 4G9  H12  H   HCR6  0   0.296  -0.1433  -3.3270   0.0876
 4G9  H11  H   HCR6  0   0.304   1.9213  -2.1118   0.4476
 4G9  H7   H   HCR6  0   0.310  -0.1209   1.5614  -0.3847
 4G9  H8   H   HNH1  0   0.431   2.0311   1.6149   0.0968
 4G9  H9   H   HCH2  0   0.328   4.4827   1.8890  -0.3078
 4G9  H10  H   HCH2  0   0.324   3.9822   2.2039   1.3538
 4G9  CL1  CL  CL    0  -0.120   5.9801   0.9620   1.2550

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
 4G9  O1   S    double    1.453  0.020  1.453
 4G9  CL2  C10  single    1.725  0.020  1.725
 4G9  S    O2   double    1.448  0.020  1.448
 4G9  S    C3   single    1.791  0.020  1.791
 4G9  S    N1   single    1.647  0.020  1.647
 4G9  C10  C3   aromatic  1.394  0.020  1.394
 4G9  C10  C9   aromatic  1.385  0.020  1.385
 4G9  C3   C4   aromatic  1.388  0.020  1.388
 4G9  N1   C2   single    1.459  0.020  1.459
 4G9  N1   C1   single    1.458  0.020  1.458
 4G9  C9   C8   aromatic  1.383  0.020  1.383
 4G9  C4   C5   aromatic  1.393  0.020  1.393
 4G9  C8   C5   aromatic  1.394  0.020  1.394
 4G9  C5   N2   single    1.393  0.020  1.393
 4G9  N2   C6   single    1.359  0.020  1.359
 4G9  C6   O3   double    1.209  0.020  1.209
 4G9  C6   C7   single    1.521  0.020  1.521
 4G9  C2   H4   single    0.970  0.020  1.090
 4G9  C2   H5   single    0.970  0.020  1.090
 4G9  C2   H6   single    0.970  0.020  1.090
 4G9  C1   H1   single    0.970  0.020  1.090
 4G9  C1   H3   single    0.970  0.020  1.090
 4G9  C1   H2   single    0.970  0.020  1.090
 4G9  C9   H12  single    0.930  0.020  1.080
 4G9  C8   H11  single    0.930  0.020  1.080
 4G9  C4   H7   single    0.930  0.020  1.080
 4G9  N2   H8   single    0.860  0.020  1.020
 4G9  C7   H9   single    0.970  0.020  1.090
 4G9  C7   H10  single    0.970  0.020  1.090
 4G9  C7   CL1  single    1.769  0.020  1.769

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
 4G9  C9   C10  C3   118.87  3.000
 4G9  C9   C10  CL2  117.28  3.000
 4G9  C3   C10  CL2  123.85  3.000
 4G9  C4   C3   S    116.12  3.000
 4G9  C4   C3   C10  119.55  3.000
 4G9  S    C3   C10  124.29  3.000
 4G9  N1   S    O2   108.29  3.000
 4G9  N1   S    O1   106.78  3.000
 4G9  O2   S    O1   118.97  3.000
 4G9  N1   S    C3   106.39  3.000
 4G9  O2   S    C3   109.38  3.000
 4G9  O1   S    C3   106.36  3.000
 4G9  C1   N1   C2   113.57  3.000
 4G9  C1   N1   S    118.16  3.000
 4G9  C2   N1   S    116.32  3.000
 4G9  H6   C2   H5   108.23  3.000
 4G9  H6   C2   H4   109.40  3.000
 4G9  H5   C2   H4   107.77  3.000
 4G9  H6   C2   N1   112.37  3.000
 4G9  H5   C2   N1   107.69  3.000
 4G9  H4   C2   N1   111.22  3.000
 4G9  H2   C1   H3   108.04  3.000
 4G9  H2   C1   H1   109.31  3.000
 4G9  H3   C1   H1   108.34  3.000
 4G9  H2   C1   N1   111.11  3.000
 4G9  H3   C1   N1   107.40  3.000
 4G9  H1   C1   N1   112.49  3.000
 4G9  H12  C9   C8   118.87  3.000
 4G9  H12  C9   C10  119.43  3.000
 4G9  C8   C9   C10  121.71  3.000
 4G9  H11  C8   C5   121.53  3.000
 4G9  H11  C8   C9   118.71  3.000
 4G9  C5   C8   C9   119.77  3.000
 4G9  N2   C5   C4   116.76  3.000
 4G9  N2   C5   C8   124.64  3.000
 4G9  C4   C5   C8   118.59  3.000
 4G9  H7   C4   C5   119.02  3.000
 4G9  H7   C4   C3   119.46  3.000
 4G9  C5   C4   C3   121.52  3.000
 4G9  H8   N2   C6   116.55  3.000
 4G9  H8   N2   C5   114.82  3.000
 4G9  C6   N2   C5   128.62  3.000
 4G9  C7   C6   O3   123.38  3.000
 4G9  C7   C6   N2   111.57  3.000
 4G9  O3   C6   N2   125.04  3.000
 4G9  CL1  C7   H10  108.55  3.000
 4G9  CL1  C7   H9   108.52  3.000
 4G9  H10  C7   H9   107.99  3.000
 4G9  CL1  C7   C6   111.32  3.000
 4G9  H10  C7   C6   110.45  3.000
 4G9  H9   C7   C6   109.91  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
 4G9  CONST_01  C5   C4   C3   C10     0.00   0.0  0
 4G9  CONST_02  C5   C8   C9   C10     0.00   0.0  0
 4G9  CONST_03  C8   C9   C10  C3      0.00   0.0  0
 4G9  CONST_04  C8   C5   C4   C3      0.00   0.0  0
 4G9  CONST_05  C4   C3   C10  C9      0.00   0.0  0
 4G9  CONST_06  C4   C5   C8   C9      0.00   0.0  0
 4G9  CONST_07  C4   C3   C10  CL2   180.00   0.0  0
 4G9  CONST_08  C8   C9   C10  CL2   180.00   0.0  0
 4G9  CONST_09  N2   C5   C4   C3    180.00   0.0  0
 4G9  CONST_10  C9   C10  C3   S     180.00   0.0  0
 4G9  CONST_11  C5   C4   C3   S     180.00   0.0  0
 4G9  CONST_12  N2   C5   C8   C9    180.00   0.0  0
 4G9  CONST_13  H7   C4   C3   C10   180.00   0.0  0
 4G9  CONST_14  H11  C8   C9   C10   180.00   0.0  0
 4G9  CONST_15  H12  C9   C10  C3    180.00   0.0  0
 4G9  CONST_16  C6   N2   C5   C8      0.00   0.0  0
 4G9  CONST_17  C6   N2   C5   C4    180.00   0.0  0
 4G9  CONST_18  H8   N2   C5   C8    180.00   0.0  0
 4G9  CONST_19  O3   C6   N2   C5      0.00   0.0  0
 4G9  CONST_20  C7   C6   N2   C5    180.00   0.0  0
 4G9  Var_01    O1   S    C3   C10  -161.29  30.0  3
 4G9  Var_02    C2   N1   S    C3     65.72  30.0  3
 4G9  Var_03    CL1  C7   C6   N2    176.42  30.0  3
 4G9  Var_04    H4   C2   N1   S      45.01  30.0  3
 4G9  Var_05    H1   C1   N1   S      81.04  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
 4G9  plan-1  CL2  0.020
 4G9  plan-1  C10  0.020
 4G9  plan-1  C3   0.020
 4G9  plan-1  S    0.020
 4G9  plan-1  C9   0.020
 4G9  plan-1  C8   0.020
 4G9  plan-1  C5   0.020
 4G9  plan-1  C4   0.020
 4G9  plan-1  N2   0.020
 4G9  plan-1  H12  0.020
 4G9  plan-1  H11  0.020
 4G9  plan-1  H7   0.020
 4G9  plan-2  C5   0.020
 4G9  plan-2  N2   0.020
 4G9  plan-2  C6   0.020
 4G9  plan-2  O3   0.020
 4G9  plan-2  C7   0.020
 4G9  plan-2  H8   0.020

