# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 14:32:34 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: 1,1,1-trifluoromethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=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
 FMS  FMS  1,1,1-trifluoromethanesulfonamide  ligand  10  8  .  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_FMS
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
 FMS  C    C  CT    0   0.843  -0.1185   0.0185  -0.9623
 FMS  F1   F  F     0  -0.358  -0.0395   1.2475  -1.4476
 FMS  F2   F  F     0  -0.286   0.8327  -0.7274  -1.4993
 FMS  F3   F  F     0  -0.299  -1.3001  -0.4943  -1.2617
 FMS  S    S  S     0   1.285   0.0956   0.0838   0.8656
 FMS  N    N  NC2   0  -0.973  -0.0535  -1.4798   1.2543
 FMS  O1   O  OS    0  -0.559  -1.0427   0.8274   1.3561
 FMS  O2   O  OS    0  -0.521   1.4566   0.5263   1.0675
 FMS  HN1  H  HNC2  0   0.440  -0.8827  -1.7404   1.7710
 FMS  HN2  H  HNC2  0   0.428   0.7900  -1.9628   1.5326

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
 FMS  C  F1   single  1.324  0.020  1.324
 FMS  C  F2   single  1.323  0.020  1.323
 FMS  C  F3   single  1.322  0.020  1.322
 FMS  C  S    single  1.842  0.020  1.842
 FMS  S  N    single  1.618  0.020  1.618
 FMS  S  O1   double  1.445  0.020  1.445
 FMS  S  O2   double  1.445  0.020  1.445
 FMS  N  HN1  single  0.890  0.020  1.040
 FMS  N  HN2  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
 FMS  S    C  F3   110.02  3.000
 FMS  S    C  F2   109.84  3.000
 FMS  F3   C  F2   109.39  3.000
 FMS  S    C  F1   108.91  3.000
 FMS  F3   C  F1   109.29  3.000
 FMS  F2   C  F1   109.37  3.000
 FMS  O2   S  O1   122.46  3.000
 FMS  O2   S  N    110.43  3.000
 FMS  O1   S  N    110.07  3.000
 FMS  O2   S  C    105.01  3.000
 FMS  O1   S  C    105.28  3.000
 FMS  N    S  C    101.15  3.000
 FMS  HN2  N  HN1  114.85  3.000
 FMS  HN2  N  S    116.80  3.000
 FMS  HN1  N  S    116.58  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
 FMS  Var_01  N    S  C  F1   179.20  30.0  3
 FMS  Var_02  HN1  N  S  C   -111.12  30.0  3

