# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 17:51:09 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1-(5-amino-1,3,4-thiadiazol-2-yl)-1,1-difluoromethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(nn1)C(F)(F)[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
 FF3  FF3  1-(5-amino-1,3,4-thiadiazol-2-yl)-1,1-difluoromethanesulfonamide  ligand  17  13  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FF3
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
 FF3  N4    N  NH2   0  -0.816   4.3071  -0.4770   0.0519
 FF3  C1    C  CR5   0   0.329   2.9784  -0.4255   0.0033
 FF3  S1    S  S2    0   0.220   2.0954   1.0479   0.2731
 FF3  N1    N  N     0  -0.303   2.2122  -1.4541  -0.2732
 FF3  N2    N  N     0  -0.226   0.9165  -1.1326  -0.2928
 FF3  C2    C  CR5   0  -0.056   0.6751   0.1008  -0.0357
 FF3  C3    C  CT    0   0.570  -0.6848   0.6872  -0.0147
 FF3  F1    F  F     0  -0.308  -0.8633   1.4153   1.1038
 FF3  F2    F  F     0  -0.307  -0.8806   1.5118  -1.0616
 FF3  S2    S  S     0   1.336  -2.0237  -0.5888  -0.0633
 FF3  O1    O  OS    0  -0.638  -1.8525  -1.3789   1.1370
 FF3  O2    O  OS    0  -0.639  -1.9873  -1.1627  -1.3910
 FF3  N3    N  NC2   0  -0.890  -3.3377   0.3450   0.0792
 FF3  HN41  H  HNH2  0   0.426   4.8555   0.2861   0.4084
 FF3  HN42  H  HNH2  0   0.421   4.7542  -1.3778  -0.0017
 FF3  HN31  H  HNC2  0   0.440  -3.9224   0.4417  -0.7401
 FF3  HN32  H  HNC2  0   0.439  -3.8214   0.3317   0.9668

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
 FF3  N4  C1    single    1.331  0.020  1.331
 FF3  N4  HN41  single    0.860  0.020  1.020
 FF3  N4  HN42  single    0.860  0.020  1.020
 FF3  C1  S1    aromatic  1.739  0.020  1.739
 FF3  C1  N1    aromatic  1.312  0.020  1.312
 FF3  S1  C2    aromatic  1.735  0.020  1.735
 FF3  N1  N2    aromatic  1.335  0.020  1.335
 FF3  N2  C2    aromatic  1.283  0.020  1.283
 FF3  C2  C3    single    1.481  0.020  1.481
 FF3  C3  F1    single    1.346  0.020  1.346
 FF3  C3  F2    single    1.347  0.020  1.347
 FF3  C3  S2    single    1.850  0.020  1.850
 FF3  S2  O1    double    1.447  0.020  1.447
 FF3  S2  O2    double    1.447  0.020  1.447
 FF3  S2  N3    single    1.618  0.020  1.618
 FF3  N3  HN31  single    0.890  0.020  1.040
 FF3  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
 FF3  HN42  N4  HN41  117.11  3.000
 FF3  HN42  N4  C1    118.43  3.000
 FF3  HN41  N4  C1    121.90  3.000
 FF3  N1    C1  S1    113.61  3.000
 FF3  N1    C1  N4    124.09  3.000
 FF3  S1    C1  N4    122.29  3.000
 FF3  C2    S1  C1     85.73  3.000
 FF3  N2    N1  C1    112.40  3.000
 FF3  C2    N2  N1    114.28  3.000
 FF3  C3    C2  N2    123.80  3.000
 FF3  C3    C2  S1    122.21  3.000
 FF3  N2    C2  S1    113.99  3.000
 FF3  S2    C3  F2    107.25  3.000
 FF3  S2    C3  F1    107.39  3.000
 FF3  F2    C3  F1    107.18  3.000
 FF3  S2    C3  C2    113.02  3.000
 FF3  F2    C3  C2    111.39  3.000
 FF3  F1    C3  C2    110.34  3.000
 FF3  N3    S2  O2    109.28  3.000
 FF3  N3    S2  O1    109.76  3.000
 FF3  O2    S2  O1    122.79  3.000
 FF3  N3    S2  C3    100.80  3.000
 FF3  O2    S2  C3    106.23  3.000
 FF3  O1    S2  C3    105.61  3.000
 FF3  HN32  N3  HN31  115.85  3.000
 FF3  HN32  N3  S2    117.27  3.000
 FF3  HN31  N3  S2    116.96  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
 FF3  CONST_01  N2    C2  S1  C1    0.00   0.0  0
 FF3  CONST_02  C2    N2  N1  C1    0.00   0.0  0
 FF3  CONST_03  N2    N1  C1  S1    0.00   0.0  0
 FF3  CONST_04  N1    N2  C2  S1    0.00   0.0  0
 FF3  CONST_05  C2    S1  C1  N1    0.00   0.0  0
 FF3  CONST_06  C2    S1  C1  N4  180.00   0.0  0
 FF3  CONST_07  N2    N1  C1  N4  180.00   0.0  0
 FF3  CONST_08  C3    C2  S1  C1  180.00   0.0  0
 FF3  CONST_09  C3    C2  N2  N1  180.00   0.0  0
 FF3  CONST_10  HN41  N4  C1  S1    0.00   0.0  0
 FF3  CONST_11  HN42  N4  C1  S1  180.00   0.0  0
 FF3  Var_01    F1    C3  C2  S1  -49.06  30.0  2
 FF3  Var_02    O1    S2  C3  C2   61.85  30.0  3
 FF3  Var_03    HN31  N3  S2  C3  109.26  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
 FF3  plan-1  N4    0.020
 FF3  plan-1  C1    0.020
 FF3  plan-1  S1    0.020
 FF3  plan-1  N1    0.020
 FF3  plan-1  N2    0.020
 FF3  plan-1  C2    0.020
 FF3  plan-1  C3    0.020
 FF3  plan-2  N4    0.020
 FF3  plan-2  C1    0.020
 FF3  plan-2  HN41  0.020
 FF3  plan-2  HN42  0.020

