# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 19:24:50 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 4,5-dichlorobenzene-1,3-disulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc(Cl)c(Cl)c(c1)[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
 I7A  I7A  4,5-dichlorobenzene-1,3-disulfonamide  ligand  22  16  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I7A
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
 I7A  S1    S   S     0   1.374  -3.2176   0.3664  -0.0700
 I7A  O1    O   OS    0  -0.636  -3.9952  -0.8448  -0.2731
 I7A  O2    O   OS    0  -0.652  -3.3556   1.4650  -1.0108
 I7A  N1    N   NC2   0  -0.885  -3.4051   1.0152   1.4268
 I7A  S2    S   S     0   1.379   2.0115   1.8372  -0.0264
 I7A  O3    O   OS    0  -0.637   1.2574   3.0701   0.0887
 I7A  O4    O   OS    0  -0.637   2.8818   1.6138  -1.1616
 I7A  N2    N   NC2   0  -0.874   2.9115   1.7068   1.3241
 I7A  C1    C   CR6   0  -0.182  -1.5057  -0.1149  -0.0216
 I7A  C2    C   CR16  0  -0.222  -0.5388   0.8781  -0.0007
 I7A  C3    C   CR6   0  -0.129   0.7949   0.5173  -0.0089
 I7A  C4    C   CR6   0   0.020   1.1619  -0.8288  -0.0450
 I7A  C5    C   CR6   0   0.034   0.1734  -1.8067  -0.0537
 I7A  C6    C   CR16  0  -0.199  -1.1679  -1.4523  -0.0488
 I7A  CL1   CL  CL    0  -0.045   2.8055  -1.3018  -0.0599
 I7A  CL2   CL  CL    0  -0.054   0.5945  -3.4678  -0.0812
 I7A  HN11  H   HNC2  0   0.428  -4.1284   1.7272   1.4488
 I7A  HN12  H   HNC2  0   0.424  -3.5484   0.3242   2.1557
 I7A  HN21  H   HNC2  0   0.430   2.4027   1.8239   2.1926
 I7A  HN22  H   HNC2  0   0.421   3.5657   0.9347   1.3500
 I7A  H2    H   HCR6  0   0.320  -0.8185   1.9223   0.0235
 I7A  H6    H   HCR6  0   0.323  -1.9239  -2.2246  -0.0642

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
 I7A  O1  S1    double    1.454  0.020  1.454
 I7A  O2  S1    double    1.453  0.020  1.453
 I7A  S1  N1    single    1.642  0.020  1.642
 I7A  S1  C1    single    1.779  0.020  1.779
 I7A  C1  C6    aromatic  1.380  0.020  1.380
 I7A  C1  C2    aromatic  1.386  0.020  1.386
 I7A  C6  C5    aromatic  1.387  0.020  1.387
 I7A  C2  C3    aromatic  1.382  0.020  1.382
 I7A  C5  CL2   single    1.714  0.020  1.714
 I7A  C5  C4    aromatic  1.391  0.020  1.391
 I7A  C3  C4    aromatic  1.396  0.020  1.396
 I7A  C3  S2    single    1.795  0.020  1.795
 I7A  C4  CL1   single    1.710  0.020  1.710
 I7A  N2  S2    single    1.628  0.020  1.628
 I7A  S2  O4    double    1.448  0.020  1.448
 I7A  S2  O3    double    1.450  0.020  1.450
 I7A  N1  HN11  single    0.890  0.020  1.040
 I7A  N1  HN12  single    0.890  0.020  1.040
 I7A  N2  HN21  single    0.890  0.020  1.040
 I7A  N2  HN22  single    0.890  0.020  1.040
 I7A  C2  H2    single    0.930  0.020  1.080
 I7A  C6  H6    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
 I7A  C1    S1  N1    101.07  3.000
 I7A  C1    S1  O2    108.28  3.000
 I7A  N1    S1  O2    106.29  3.000
 I7A  C1    S1  O1    107.05  3.000
 I7A  N1    S1  O1    113.30  3.000
 I7A  O2    S1  O1    119.26  3.000
 I7A  HN12  N1  HN11  111.19  3.000
 I7A  HN12  N1  S1    113.70  3.000
 I7A  HN11  N1  S1    112.23  3.000
 I7A  C3    S2  N2    107.92  3.000
 I7A  N2    S2  O4    107.80  3.000
 I7A  C3    S2  O4    107.55  3.000
 I7A  O4    S2  O3    120.41  3.000
 I7A  N2    S2  O3    106.85  3.000
 I7A  C3    S2  O3    105.79  3.000
 I7A  HN22  N2  HN21  112.99  3.000
 I7A  HN22  N2  S2    116.08  3.000
 I7A  HN21  N2  S2    115.09  3.000
 I7A  C6    C1  C2    121.59  3.000
 I7A  C2    C1  S1    118.54  3.000
 I7A  C6    C1  S1    119.83  3.000
 I7A  H2    C2  C3    120.13  3.000
 I7A  H2    C2  C1    120.78  3.000
 I7A  C3    C2  C1    119.09  3.000
 I7A  C4    C3  C2    120.39  3.000
 I7A  C4    C3  S2    122.05  3.000
 I7A  C2    C3  S2    117.53  3.000
 I7A  CL1   C4  C5    119.25  3.000
 I7A  CL1   C4  C3    121.31  3.000
 I7A  C5    C4  C3    119.44  3.000
 I7A  CL2   C5  C6    119.03  3.000
 I7A  CL2   C5  C4    120.47  3.000
 I7A  C6    C5  C4    120.50  3.000
 I7A  H6    C6  C5    119.58  3.000
 I7A  H6    C6  C1    121.44  3.000
 I7A  C5    C6  C1    118.98  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
 I7A  CONST_01  C4    C5  C6  C1    0.00   0.0  0
 I7A  CONST_02  C4    C3  C2  C1    0.00   0.0  0
 I7A  CONST_03  C5    C6  C1  C2    0.00   0.0  0
 I7A  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 I7A  CONST_05  C6    C1  C2  C3    0.00   0.0  0
 I7A  CONST_06  C6    C5  C4  C3    0.00   0.0  0
 I7A  CONST_07  C5    C6  C1  S1  180.00   0.0  0
 I7A  CONST_08  C3    C2  C1  S1  180.00   0.0  0
 I7A  CONST_09  C1    C2  C3  S2  180.00   0.0  0
 I7A  CONST_10  C5    C4  C3  S2  180.00   0.0  0
 I7A  CONST_11  CL2   C5  C6  C1  180.00   0.0  0
 I7A  CONST_12  CL1   C4  C3  C2  180.00   0.0  0
 I7A  CONST_13  CL2   C5  C4  C3  180.00   0.0  0
 I7A  CONST_14  CL1   C4  C5  C6  180.00   0.0  0
 I7A  CONST_15  H6    C6  C1  C2  180.00   0.0  0
 I7A  CONST_16  H2    C2  C3  C4  180.00   0.0  0
 I7A  Var_01    C6    C1  S1  O1   -5.72  30.0  2
 I7A  Var_02    C2    C3  S2  O3    4.80  30.0  2
 I7A  Var_03    HN11  N1  S1  C1  152.01  30.0  3
 I7A  Var_04    HN21  N2  S2  C3  -62.78  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
 I7A  plan-1  S1   0.020
 I7A  plan-1  S2   0.020
 I7A  plan-1  C1   0.020
 I7A  plan-1  C2   0.020
 I7A  plan-1  C3   0.020
 I7A  plan-1  C4   0.020
 I7A  plan-1  C5   0.020
 I7A  plan-1  C6   0.020
 I7A  plan-1  CL1  0.020
 I7A  plan-1  CL2  0.020
 I7A  plan-1  H2   0.020
 I7A  plan-1  H6   0.020

