# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 14:21:11 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 4-(sulfamoylamino)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)Nc1ccc(cc1)[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
 0F3  0F3  4-(sulfamoylamino)benzenesulfonamide  ligand  24  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0F3
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
 0F3  S1  S  S     0   1.366   3.5178  -0.0936   0.0320
 0F3  O1  O  OS    0  -0.656   4.1478   1.0792  -0.5498
 0F3  O2  O  OS    0  -0.656   3.9451  -1.4244  -0.3646
 0F3  N1  N  NC2   0  -0.879   3.7568   0.0073   1.6531
 0F3  C1  C  CR16  0  -0.286  -0.1756   1.3614  -0.6269
 0F3  C2  C  CR16  0  -0.229   1.1899   1.2745  -0.4210
 0F3  C3  C  CR6   0  -0.211   1.7739   0.0254  -0.2640
 0F3  C4  C  CR16  0  -0.231   1.0101  -1.1319  -0.3347
 0F3  C5  C  CR16  0  -0.244  -0.3509  -1.0426  -0.5660
 0F3  C6  C  CR6   0   0.301  -0.9512   0.2070  -0.7014
 0F3  N2  N  NC1   0  -0.818  -2.3304   0.3179  -0.9804
 0F3  S2  S  S     0   1.469  -3.4738  -0.1598   0.1291
 0F3  O3  O  OS    0  -0.653  -4.7593   0.0174  -0.5090
 0F3  O4  O  OS    0  -0.637  -3.0742  -1.4684   0.6052
 0F3  N3  N  NC2   0  -0.892  -3.3736   0.9953   1.3037
 0F3  H1  H  HNC2  0   0.417   3.5020   0.9025   2.0548
 0F3  H2  H  HNC2  0   0.419   3.3575  -0.7616   2.1795
 0F3  H4  H  HCR6  0   0.291   1.7803   2.1797  -0.3803
 0F3  H5  H  HCR6  0   0.288   1.4666  -2.1072  -0.2364
 0F3  H6  H  HCR6  0   0.285  -0.9332  -1.9460  -0.6683
 0F3  H7  H  HNC1  0   0.428  -2.5886   1.2108  -1.3898
 0F3  H8  H  HNC2  0   0.417  -2.5817   0.8629   1.9247
 0F3  H9  H  HNC2  0   0.425  -4.2318   1.0546   1.8432
 0F3  H3  H  HCR6  0   0.287  -0.6375   2.3338  -0.7412

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
 0F3  N3  S2  single    1.650  0.020  1.650
 0F3  O4  S2  double    1.449  0.020  1.449
 0F3  S2  N2  single    1.663  0.020  1.663
 0F3  S2  O3  double    1.446  0.020  1.446
 0F3  N2  C6  single    1.411  0.020  1.411
 0F3  C6  C5  aromatic  1.393  0.020  1.393
 0F3  C6  C1  aromatic  1.393  0.020  1.393
 0F3  C5  C4  aromatic  1.383  0.020  1.383
 0F3  C1  C2  aromatic  1.384  0.020  1.384
 0F3  C4  C3  aromatic  1.388  0.020  1.388
 0F3  C2  C3  aromatic  1.388  0.020  1.388
 0F3  C3  S1  single    1.773  0.020  1.773
 0F3  N1  S1  single    1.642  0.020  1.642
 0F3  O1  S1  double    1.453  0.020  1.453
 0F3  S1  O2  double    1.453  0.020  1.453
 0F3  N1  H1  single    0.890  0.020  1.040
 0F3  N1  H2  single    0.890  0.020  1.040
 0F3  C1  H3  single    0.930  0.020  1.080
 0F3  C2  H4  single    0.930  0.020  1.080
 0F3  C4  H5  single    0.930  0.020  1.080
 0F3  C5  H6  single    0.930  0.020  1.080
 0F3  N2  H7  single    0.890  0.020  1.040
 0F3  N3  H8  single    0.890  0.020  1.040
 0F3  N3  H9  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
 0F3  C3  S1  N1  107.70  3.000
 0F3  N1  S1  O2  106.44  3.000
 0F3  C3  S1  O2  107.77  3.000
 0F3  O2  S1  O1  120.17  3.000
 0F3  N1  S1  O1  106.42  3.000
 0F3  C3  S1  O1  107.79  3.000
 0F3  H2  N1  H1  111.40  3.000
 0F3  H2  N1  S1  114.13  3.000
 0F3  H1  N1  S1  114.14  3.000
 0F3  H3  C1  C6  120.09  3.000
 0F3  H3  C1  C2  119.55  3.000
 0F3  C6  C1  C2  120.36  3.000
 0F3  H4  C2  C3  121.28  3.000
 0F3  H4  C2  C1  119.46  3.000
 0F3  C3  C2  C1  119.25  3.000
 0F3  C4  C3  C2  120.86  3.000
 0F3  C2  C3  S1  119.56  3.000
 0F3  C4  C3  S1  119.58  3.000
 0F3  H5  C4  C5  119.26  3.000
 0F3  H5  C4  C3  121.00  3.000
 0F3  C5  C4  C3  119.73  3.000
 0F3  H6  C5  C6  120.60  3.000
 0F3  H6  C5  C4  119.50  3.000
 0F3  C6  C5  C4  119.88  3.000
 0F3  N2  C6  C5  120.72  3.000
 0F3  C5  C6  C1  119.90  3.000
 0F3  N2  C6  C1  119.31  3.000
 0F3  H7  N2  S2  110.28  3.000
 0F3  H7  N2  C6  113.40  3.000
 0F3  S2  N2  C6  121.15  3.000
 0F3  N3  S2  O4  112.43  3.000
 0F3  O4  S2  O3  120.06  3.000
 0F3  N3  S2  O3  106.39  3.000
 0F3  O3  S2  N2  106.35  3.000
 0F3  O4  S2  N2  106.80  3.000
 0F3  N3  S2  N2  103.42  3.000
 0F3  H9  N3  H8  110.00  3.000
 0F3  H9  N3  S2  111.57  3.000
 0F3  H8  N3  S2  113.04  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
 0F3  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 0F3  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 0F3  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 0F3  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 0F3  CONST_05  C6  C5  C4  C3    0.00   0.0  0
 0F3  CONST_06  C6  C1  C2  C3    0.00   0.0  0
 0F3  CONST_07  C5  C4  C3  S1  180.00   0.0  0
 0F3  CONST_08  C1  C2  C3  S1  180.00   0.0  0
 0F3  CONST_09  N2  C6  C1  C2  180.00   0.0  0
 0F3  CONST_10  N2  C6  C5  C4  180.00   0.0  0
 0F3  CONST_11  H6  C5  C6  C1  180.00   0.0  0
 0F3  CONST_12  H5  C4  C3  C2  180.00   0.0  0
 0F3  CONST_13  H3  C1  C2  C3  180.00   0.0  0
 0F3  CONST_14  H4  C2  C3  C4  180.00   0.0  0
 0F3  Var_01    C4  C3  S1  O1  153.36  30.0  2
 0F3  Var_02    N3  S2  N2  C6   71.44  30.0  2
 0F3  Var_03    H1  N1  S1  C3  -65.20  30.0  3
 0F3  Var_04    H8  N3  S2  N2  -78.29  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
 0F3  plan-1  S1  0.020
 0F3  plan-1  C1  0.020
 0F3  plan-1  C2  0.020
 0F3  plan-1  C3  0.020
 0F3  plan-1  C4  0.020
 0F3  plan-1  C5  0.020
 0F3  plan-1  C6  0.020
 0F3  plan-1  N2  0.020
 0F3  plan-1  H4  0.020
 0F3  plan-1  H5  0.020
 0F3  plan-1  H6  0.020
 0F3  plan-1  H3  0.020
 0F3  plan-2  C6  0.020
 0F3  plan-2  N2  0.020
 0F3  plan-2  S2  0.020
 0F3  plan-2  H7  0.020

