# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 00:43:12 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(c(cc1[S](N)(=O)=O)[S](N)(=O)=O)C(F)(F)F
#
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
 I7C  I7C  4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide  ligand  27  19  .  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_I7C
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
 I7C  C2    C  CR16  0  -0.229  -0.6497   0.7390   0.1084
 I7C  C1    C  CR6   0  -0.265  -1.6885  -0.1753   0.1448
 I7C  C6    C  CR6   0   0.446  -1.4338  -1.5574   0.1015
 I7C  C5    C  CR16  0  -0.369  -0.0820  -1.9473  -0.0023
 I7C  C4    C  CR6   0  -0.141   0.9518  -1.0443  -0.0375
 I7C  C3    C  CR6   0  -0.247   0.6699   0.3362   0.0222
 I7C  S1    S  S     0   1.369  -3.3475   0.4482   0.1559
 I7C  N1    N  NC2   0  -0.873  -3.9678   0.2044  -1.3408
 I7C  O1    O  OS    0  -0.658  -4.1334  -0.3791   1.0603
 I7C  O2    O  OS    0  -0.638  -3.2832   1.8826   0.3581
 I7C  S2    S  S     0   1.362   1.8762   1.6432  -0.0156
 I7C  N2    N  NC2   0  -0.881   2.4878   1.6139   1.5136
 I7C  O3    O  OS    0  -0.654   2.9604   1.2976  -0.9168
 I7C  O4    O  OS    0  -0.643   1.1350   2.8716  -0.2644
 I7C  N3    N  NH2   0  -0.861  -2.3931  -2.5001   0.1054
 I7C  C7    C  CT    0   1.067   2.3445  -1.6141  -0.1881
 I7C  F1    F  F     0  -0.301   3.2233  -1.0452   0.6336
 I7C  F2    F  F     0  -0.299   2.3701  -2.9232   0.0819
 I7C  F3    F  F     0  -0.303   2.7887  -1.4756  -1.4389
 I7C  H2    H  HCR6  0   0.313  -0.8817   1.7939   0.1448
 I7C  H5    H  HCR6  0   0.301   0.1174  -3.0087  -0.0488
 I7C  HN11  H  HNC2  0   0.417  -4.0818  -0.7700  -1.5969
 I7C  HN12  H  HNC2  0   0.423  -3.5054   0.7328  -2.0722
 I7C  HN21  H  HNC2  0   0.418   1.9311   2.1468   2.1728
 I7C  HN22  H  HNC2  0   0.421   3.4598   1.9039   1.5404
 I7C  HN31  H  HNH2  0   0.410  -3.2996  -2.3022   0.4966
 I7C  HN32  H  HNH2  0   0.415  -2.1097  -3.4647   0.1573

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
 I7C  O4  S2    double    1.456  0.020  1.456
 I7C  O3  S2    double    1.452  0.020  1.452
 I7C  N2  S2    single    1.647  0.020  1.647
 I7C  S2  C3    single    1.779  0.020  1.779
 I7C  F1  C7    single    1.331  0.020  1.331
 I7C  F3  C7    single    1.334  0.020  1.334
 I7C  C7  F2    single    1.337  0.020  1.337
 I7C  C7  C4    single    1.512  0.020  1.512
 I7C  C3  C4    aromatic  1.410  0.020  1.410
 I7C  C3  C2    aromatic  1.382  0.020  1.382
 I7C  C4  C5    aromatic  1.373  0.020  1.373
 I7C  C2  C1    aromatic  1.384  0.020  1.384
 I7C  C5  C6    aromatic  1.411  0.020  1.411
 I7C  C1  C6    aromatic  1.406  0.020  1.406
 I7C  C1  S1    single    1.772  0.020  1.772
 I7C  N1  S1    single    1.638  0.020  1.638
 I7C  C6  N3    single    1.345  0.020  1.345
 I7C  O2  S1    double    1.450  0.020  1.450
 I7C  S1  O1    double    1.456  0.020  1.456
 I7C  C2  H2    single    0.930  0.020  1.080
 I7C  C5  H5    single    0.930  0.020  1.080
 I7C  N1  HN11  single    0.890  0.020  1.040
 I7C  N1  HN12  single    0.890  0.020  1.040
 I7C  N2  HN21  single    0.890  0.020  1.040
 I7C  N2  HN22  single    0.890  0.020  1.040
 I7C  N3  HN31  single    0.890  0.020  1.040
 I7C  N3  HN32  single    0.890  0.020  1.040

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
 I7C  H2    C2  C3    119.44  3.000
 I7C  H2    C2  C1    118.86  3.000
 I7C  C3    C2  C1    121.70  3.000
 I7C  S1    C1  C6    121.03  3.000
 I7C  S1    C1  C2    118.05  3.000
 I7C  C6    C1  C2    120.83  3.000
 I7C  N3    C6  C5    119.34  3.000
 I7C  N3    C6  C1    124.04  3.000
 I7C  C5    C6  C1    116.58  3.000
 I7C  H5    C5  C4    120.38  3.000
 I7C  H5    C5  C6    116.82  3.000
 I7C  C4    C5  C6    122.80  3.000
 I7C  C7    C4  C3    123.86  3.000
 I7C  C3    C4  C5    119.48  3.000
 I7C  C7    C4  C5    116.63  3.000
 I7C  S2    C3  C4    125.64  3.000
 I7C  C4    C3  C2    118.60  3.000
 I7C  S2    C3  C2    115.75  3.000
 I7C  O2    S1  O1    119.96  3.000
 I7C  O1    S1  N1    106.17  3.000
 I7C  O2    S1  N1    106.94  3.000
 I7C  O1    S1  C1    108.02  3.000
 I7C  O2    S1  C1    107.90  3.000
 I7C  N1    S1  C1    107.24  3.000
 I7C  HN12  N1  HN11  111.71  3.000
 I7C  HN12  N1  S1    114.13  3.000
 I7C  HN11  N1  S1    114.60  3.000
 I7C  O4    S2  O3    118.36  3.000
 I7C  O3    S2  N2    107.14  3.000
 I7C  O4    S2  N2    111.26  3.000
 I7C  N2    S2  C3    102.65  3.000
 I7C  O3    S2  C3    110.17  3.000
 I7C  O4    S2  C3    106.16  3.000
 I7C  HN22  N2  HN21  111.01  3.000
 I7C  HN22  N2  S2    112.03  3.000
 I7C  HN21  N2  S2    112.97  3.000
 I7C  HN32  N3  HN31  114.94  3.000
 I7C  HN32  N3  C6    118.10  3.000
 I7C  HN31  N3  C6    120.36  3.000
 I7C  F3    C7  F2    106.53  3.000
 I7C  F2    C7  F1    106.33  3.000
 I7C  F3    C7  F1    108.34  3.000
 I7C  F2    C7  C4    111.50  3.000
 I7C  F3    C7  C4    111.15  3.000
 I7C  F1    C7  C4    112.68  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
 I7C  CONST_01  C5    C4  C3  C2     0.00   0.0  0
 I7C  CONST_02  C5    C6  C1  C2     0.00   0.0  0
 I7C  CONST_03  C4    C3  C2  C1     0.00   0.0  0
 I7C  CONST_04  C4    C5  C6  C1     0.00   0.0  0
 I7C  CONST_05  C3    C4  C5  C6     0.00   0.0  0
 I7C  CONST_06  C3    C2  C1  C6     0.00   0.0  0
 I7C  CONST_07  C7    C4  C3  C2   180.00   0.0  0
 I7C  CONST_08  N3    C6  C1  C2   180.00   0.0  0
 I7C  CONST_09  S2    C3  C2  C1   180.00   0.0  0
 I7C  CONST_10  C7    C4  C5  C6   180.00   0.0  0
 I7C  CONST_11  S2    C3  C4  C5   180.00   0.0  0
 I7C  CONST_12  S1    C1  C6  C5   180.00   0.0  0
 I7C  CONST_13  N3    C6  C5  C4   180.00   0.0  0
 I7C  CONST_14  S1    C1  C2  C3   180.00   0.0  0
 I7C  CONST_15  H5    C5  C6  C1   180.00   0.0  0
 I7C  CONST_16  H2    C2  C1  C6   180.00   0.0  0
 I7C  CONST_18  HN32  N3  C6  C1   180.00   0.0  0
 I7C  Var_01    O4    S2  C3  C2   -13.27  30.0  2
 I7C  Var_02    N1    S1  C1  C2   105.06  30.0  2
 I7C  Var_03    F1    C7  C4  C5  -135.63  30.0  3
 I7C  Var_04    HN11  N1  S1  C1    65.67  30.0  3
 I7C  Var_05    HN21  N2  S2  C3   -84.55  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
 I7C  plan-1  C2    0.020
 I7C  plan-1  C1    0.020
 I7C  plan-1  C6    0.020
 I7C  plan-1  C5    0.020
 I7C  plan-1  C4    0.020
 I7C  plan-1  C3    0.020
 I7C  plan-1  S1    0.020
 I7C  plan-1  S2    0.020
 I7C  plan-1  N3    0.020
 I7C  plan-1  C7    0.020
 I7C  plan-1  H2    0.020
 I7C  plan-1  H5    0.020
 I7C  plan-2  C6    0.020
 I7C  plan-2  N3    0.020
 I7C  plan-2  HN31  0.020
 I7C  plan-2  HN32  0.020

