# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 09:53:06 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-amino-3,5-dichlorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c(Cl)cc(cc1Cl)[S](N)(=O)=O
#
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
 SDA  SDA  4-amino-3,5-dichlorobenzenesulfonamide  ligand  19  13  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SDA
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
 SDA  S1    S   S     0   1.363  -2.6191  -0.0298   0.0977
 SDA  N13   N   NC2   0  -0.885  -2.9950   0.3501  -1.4647
 SDA  O12   O   OS    0  -0.666  -3.0850   1.0945   0.8965
 SDA  O11   O   OS    0  -0.650  -3.0451  -1.3702   0.4786
 SDA  C2    C   CR6   0  -0.259  -0.8604  -0.0259   0.0435
 SDA  C7    C   CR16  0  -0.200  -0.1600  -1.2206   0.0932
 SDA  C6    C   CR6   0  -0.118   1.2175  -1.1926   0.0662
 SDA  CL8   CL  CL    0  -0.098   2.0874  -2.6879   0.1271
 SDA  C5    C   CR6   0   0.496   1.9523   0.0066  -0.0020
 SDA  N10   N   NH2   0  -0.838   3.2972   0.0228  -0.0517
 SDA  C4    C   CR6   0  -0.120   1.1872   1.1916  -0.0516
 SDA  CL9   CL  CL    0  -0.096   2.0225   2.7047  -0.1401
 SDA  C3    C   CR16  0  -0.181  -0.1876   1.1875  -0.0287
 SDA  H131  H   HNC2  0   0.416  -2.8139  -0.4127  -2.1095
 SDA  H132  H   HNC2  0   0.419  -3.9587   0.6602  -1.5498
 SDA  H7    H   HCR6  0   0.303  -0.6759  -2.1687   0.1564
 SDA  H101  H   HNH2  0   0.403   3.7865   0.8858   0.1154
 SDA  H102  H   HNH2  0   0.403   3.8097  -0.8097   0.1857
 SDA  H3    H   HCR6  0   0.306  -0.7270   2.1244  -0.0666

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
 SDA  S1   N13   single    1.651  0.020  1.651
 SDA  S1   O12   double    1.456  0.020  1.456
 SDA  S1   O11   double    1.457  0.020  1.457
 SDA  S1   C2    single    1.760  0.020  1.760
 SDA  N13  H131  single    0.890  0.020  1.040
 SDA  N13  H132  single    0.890  0.020  1.040
 SDA  C2   C7    aromatic  1.386  0.020  1.386
 SDA  C2   C3    aromatic  1.389  0.020  1.389
 SDA  C7   C6    aromatic  1.378  0.020  1.378
 SDA  C7   H7    single    0.930  0.020  1.080
 SDA  C6   CL8   single    1.731  0.020  1.731
 SDA  C6   C5    aromatic  1.408  0.020  1.408
 SDA  C5   N10   single    1.346  0.020  1.346
 SDA  C5   C4    aromatic  1.411  0.020  1.411
 SDA  N10  H101  single    0.890  0.020  1.040
 SDA  N10  H102  single    0.890  0.020  1.040
 SDA  C4   CL9   single    1.731  0.020  1.731
 SDA  C4   C3    aromatic  1.375  0.020  1.375
 SDA  C3   H3    single    0.930  0.020  1.080

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
 SDA  C2    S1   O11   107.60  3.000
 SDA  C2    S1   O12   109.58  3.000
 SDA  O11   S1   O12   118.26  3.000
 SDA  C2    S1   N13   101.41  3.000
 SDA  O11   S1   N13   113.11  3.000
 SDA  O12   S1   N13   105.58  3.000
 SDA  H132  N13  H131  110.21  3.000
 SDA  H132  N13  S1    111.43  3.000
 SDA  H131  N13  S1    112.80  3.000
 SDA  C3    C2   C7    120.67  3.000
 SDA  C3    C2   S1    119.18  3.000
 SDA  C7    C2   S1    120.14  3.000
 SDA  H7    C7   C6    119.73  3.000
 SDA  H7    C7   C2    121.13  3.000
 SDA  C6    C7   C2    119.14  3.000
 SDA  C5    C6   CL8   118.37  3.000
 SDA  C5    C6   C7    122.67  3.000
 SDA  CL8   C6   C7    118.95  3.000
 SDA  C4    C5   N10   122.02  3.000
 SDA  C4    C5   C6    115.71  3.000
 SDA  N10   C5   C6    122.24  3.000
 SDA  H102  N10  H101  115.03  3.000
 SDA  H102  N10  C5    119.36  3.000
 SDA  H101  N10  C5    119.35  3.000
 SDA  C3    C4   CL9   119.09  3.000
 SDA  C3    C4   C5    122.61  3.000
 SDA  CL9   C4   C5    118.30  3.000
 SDA  H3    C3   C4    119.70  3.000
 SDA  H3    C3   C2    121.12  3.000
 SDA  C4    C3   C2    119.19  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
 SDA  CONST_01  C5    C6   C7  C2      0.00   0.0  0
 SDA  CONST_02  C5    C4   C3  C2      0.00   0.0  0
 SDA  CONST_03  C4    C3   C2  C7      0.00   0.0  0
 SDA  CONST_04  C4    C5   C6  C7      0.00   0.0  0
 SDA  CONST_05  C3    C2   C7  C6      0.00   0.0  0
 SDA  CONST_06  C3    C4   C5  C6      0.00   0.0  0
 SDA  CONST_07  C6    C7   C2  S1    180.00   0.0  0
 SDA  CONST_08  C4    C3   C2  S1    180.00   0.0  0
 SDA  CONST_09  CL8   C6   C7  C2    180.00   0.0  0
 SDA  CONST_10  CL9   C4   C3  C2    180.00   0.0  0
 SDA  CONST_11  N10   C5   C6  C7    180.00   0.0  0
 SDA  CONST_12  CL9   C4   C5  C6    180.00   0.0  0
 SDA  CONST_13  C4    C5   C6  CL8   180.00   0.0  0
 SDA  CONST_14  C3    C4   C5  N10   180.00   0.0  0
 SDA  CONST_15  H3    C3   C2  C7    180.00   0.0  0
 SDA  CONST_16  H7    C7   C6  C5    180.00   0.0  0
 SDA  CONST_17  H101  N10  C5  C6    180.00   0.0  0
 SDA  Var_01    C7    C2   S1  N13  -107.01  30.0  2
 SDA  Var_02    H131  N13  S1  C2     72.42  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
 SDA  plan-1  S1    0.020
 SDA  plan-1  C2    0.020
 SDA  plan-1  C7    0.020
 SDA  plan-1  C6    0.020
 SDA  plan-1  CL8   0.020
 SDA  plan-1  C5    0.020
 SDA  plan-1  N10   0.020
 SDA  plan-1  C4    0.020
 SDA  plan-1  CL9   0.020
 SDA  plan-1  C3    0.020
 SDA  plan-1  H7    0.020
 SDA  plan-1  H3    0.020
 SDA  plan-2  C5    0.020
 SDA  plan-2  N10   0.020
 SDA  plan-2  H101  0.020
 SDA  plan-2  H102  0.020

