# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 20:41:04 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 4-amino-6-chlorobenzene-1,3-disulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(Cl)c(cc1[S](N)(=O)=O)[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
 I7B  I7B  4-amino-6-chlorobenzene-1,3-disulfonamide  ligand  24  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_I7B
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
 I7B  C2    C   CR16  0  -0.251   0.2938   0.6454  -0.0026
 I7B  C1    C   CR6   0  -0.278   1.4087  -0.1746  -0.0402
 I7B  C6    C   CR6   0   0.446   1.2807  -1.5838  -0.0642
 I7B  C5    C   CR16  0  -0.282  -0.0327  -2.1006  -0.0499
 I7B  C4    C   CR6   0  -0.016  -1.1237  -1.2743  -0.0069
 I7B  C3    C   CR6   0  -0.170  -0.9845   0.1201   0.0178
 I7B  S1    S   S     0   1.362   2.9947   0.5939  -0.0618
 I7B  N1    N   NC2   0  -0.882   3.5747   0.1566   1.4169
 I7B  O2    O   OS    0  -0.666   3.8525  -0.0759  -1.0330
 I7B  O1    O   OS    0  -0.638   2.7970   2.0285  -0.2027
 I7B  S2    S   S     0   1.368  -2.3605   1.2311   0.1102
 I7B  N2    N   NC2   0  -0.875  -3.2290   1.0893  -1.2737
 I7B  O3    O   OS    0  -0.652  -3.2292   0.8066   1.1917
 I7B  O4    O   OS    0  -0.650  -1.8086   2.5748   0.1141
 I7B  N3    N   NH2   0  -0.849   2.3112  -2.4351  -0.0802
 I7B  CL1   CL  CL    0  -0.083  -2.6841  -2.0062  -0.0229
 I7B  H2    H   HCR6  0   0.309   0.4258   1.7182   0.0155
 I7B  H5    H   HCR6  0   0.306  -0.1708  -3.1735  -0.0770
 I7B  HN11  H   HNC2  0   0.420   3.1357   0.6604   2.1807
 I7B  HN12  H   HNC2  0   0.424   4.5859   0.2411   1.4674
 I7B  HN21  H   HNC2  0   0.420  -2.7085   1.3240  -2.1113
 I7B  HN22  H   HNC2  0   0.411  -3.7198   0.2082  -1.3735
 I7B  HN31  H   HNH2  0   0.409   3.2553  -2.1336  -0.2456
 I7B  HN32  H   HNH2  0   0.416   2.1366  -3.4213  -0.1726

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
 I7B  O1  S1    double    1.455  0.020  1.455
 I7B  O2  S1    double    1.459  0.020  1.459
 I7B  S1  N1    single    1.647  0.020  1.647
 I7B  S1  C1    single    1.762  0.020  1.762
 I7B  N3  C6    single    1.337  0.020  1.337
 I7B  C1  C6    aromatic  1.415  0.020  1.415
 I7B  C1  C2    aromatic  1.384  0.020  1.384
 I7B  C6  C5    aromatic  1.411  0.020  1.411
 I7B  C2  C3    aromatic  1.382  0.020  1.382
 I7B  C5  C4    aromatic  1.369  0.020  1.369
 I7B  C3  C4    aromatic  1.402  0.020  1.402
 I7B  C3  S2    single    1.771  0.020  1.771
 I7B  C4  CL1   single    1.724  0.020  1.724
 I7B  N2  S2    single    1.640  0.020  1.640
 I7B  S2  O4    double    1.453  0.020  1.453
 I7B  S2  O3    double    1.451  0.020  1.451
 I7B  C2  H2    single    0.930  0.020  1.080
 I7B  C5  H5    single    0.930  0.020  1.080
 I7B  N1  HN11  single    0.890  0.020  1.040
 I7B  N1  HN12  single    0.890  0.020  1.040
 I7B  N2  HN21  single    0.890  0.020  1.040
 I7B  N2  HN22  single    0.890  0.020  1.040
 I7B  N3  HN31  single    0.860  0.020  1.020
 I7B  N3  HN32  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
 I7B  H2    C2  C3    119.33  3.000
 I7B  H2    C2  C1    119.34  3.000
 I7B  C3    C2  C1    121.34  3.000
 I7B  S1    C1  C6    121.02  3.000
 I7B  C6    C1  C2    121.16  3.000
 I7B  S1    C1  C2    117.82  3.000
 I7B  N3    C6  C5    118.96  3.000
 I7B  C5    C6  C1    116.66  3.000
 I7B  N3    C6  C1    124.37  3.000
 I7B  H5    C5  C4    119.83  3.000
 I7B  H5    C5  C6    118.79  3.000
 I7B  C4    C5  C6    121.38  3.000
 I7B  CL1   C4  C3    120.83  3.000
 I7B  CL1   C4  C5    117.70  3.000
 I7B  C3    C4  C5    121.45  3.000
 I7B  S2    C3  C4    123.22  3.000
 I7B  S2    C3  C2    118.75  3.000
 I7B  C4    C3  C2    118.01  3.000
 I7B  O1    S1  O2    117.91  3.000
 I7B  O2    S1  N1    105.59  3.000
 I7B  O1    S1  N1    113.36  3.000
 I7B  N1    S1  C1    100.96  3.000
 I7B  O2    S1  C1    109.70  3.000
 I7B  O1    S1  C1    107.99  3.000
 I7B  HN12  N1  HN11  110.60  3.000
 I7B  HN12  N1  S1    111.89  3.000
 I7B  HN11  N1  S1    113.04  3.000
 I7B  O4    S2  O3    119.75  3.000
 I7B  O3    S2  N2    106.66  3.000
 I7B  O4    S2  N2    106.47  3.000
 I7B  O3    S2  C3    108.70  3.000
 I7B  O4    S2  C3    106.57  3.000
 I7B  N2    S2  C3    108.25  3.000
 I7B  HN22  N2  HN21  111.63  3.000
 I7B  HN22  N2  S2    114.50  3.000
 I7B  HN21  N2  S2    113.91  3.000
 I7B  HN32  N3  HN31  116.24  3.000
 I7B  HN32  N3  C6    119.46  3.000
 I7B  HN31  N3  C6    122.36  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
 I7B  CONST_01  C5    C6  C1  C2    0.00   0.0  0
 I7B  CONST_02  C5    C4  C3  C2    0.00   0.0  0
 I7B  CONST_03  C4    C5  C6  C1    0.00   0.0  0
 I7B  CONST_04  C4    C3  C2  C1    0.00   0.0  0
 I7B  CONST_05  C3    C2  C1  C6    0.00   0.0  0
 I7B  CONST_06  C3    C4  C5  C6    0.00   0.0  0
 I7B  CONST_07  N3    C6  C1  C2  180.00   0.0  0
 I7B  CONST_08  CL1   C4  C3  C2  180.00   0.0  0
 I7B  CONST_09  S2    C3  C2  C1  180.00   0.0  0
 I7B  CONST_10  CL1   C4  C5  C6  180.00   0.0  0
 I7B  CONST_11  S1    C1  C6  C5  180.00   0.0  0
 I7B  CONST_12  S2    C3  C4  C5  180.00   0.0  0
 I7B  CONST_13  N3    C6  C5  C4  180.00   0.0  0
 I7B  CONST_14  S1    C1  C2  C3  180.00   0.0  0
 I7B  CONST_15  H5    C5  C6  C1  180.00   0.0  0
 I7B  CONST_16  H2    C2  C1  C6  180.00   0.0  0
 I7B  CONST_17  HN31  N3  C6  C1    0.00   0.0  0
 I7B  CONST_18  HN32  N3  C6  C1  180.00   0.0  0
 I7B  Var_01    O1    S1  C1  C2   -7.01  30.0  2
 I7B  Var_02    N2    S2  C3  C2  115.58  30.0  2
 I7B  Var_03    HN11  N1  S1  C1  -73.51  30.0  3
 I7B  Var_04    HN21  N2  S2  C3  -60.78  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
 I7B  plan-1  C2    0.020
 I7B  plan-1  C1    0.020
 I7B  plan-1  C6    0.020
 I7B  plan-1  C5    0.020
 I7B  plan-1  C4    0.020
 I7B  plan-1  C3    0.020
 I7B  plan-1  S1    0.020
 I7B  plan-1  S2    0.020
 I7B  plan-1  N3    0.020
 I7B  plan-1  CL1   0.020
 I7B  plan-1  H2    0.020
 I7B  plan-1  H5    0.020
 I7B  plan-2  C6    0.020
 I7B  plan-2  N3    0.020
 I7B  plan-2  HN31  0.020
 I7B  plan-2  HN32  0.020

