# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 23:24:35 2022
#   Inital geometry file: a 31 line input string
#   Ligand name: (2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)O[C@@H](F)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
 DSF  DSF  (2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane  ligand  12  10  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DSF
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
 DSF  FAA  F  F     0  -0.328  -2.6381  -0.5787   0.2146
 DSF  FAB  F  F     0  -0.326  -2.0597   1.4825   0.4737
 DSF  FAC  F  F     0  -0.339   0.1522  -1.7013   0.2886
 DSF  FAD  F  F     0  -0.296   1.5260   1.5112   0.0959
 DSF  FAE  F  F     0  -0.300   1.9191  -0.1860  -1.1763
 DSF  FAF  F  F     0  -0.299   2.3731  -0.2895   0.9278
 DSF  OAG  O  O2    0  -0.494  -0.7161   0.1268  -0.6829
 DSF  CAH  C  CH1   0   0.680  -2.0104   0.4491  -0.3928
 DSF  CAI  C  CH1   0   0.251   0.1005  -0.3377   0.3295
 DSF  CAJ  C  CT    0   0.942   1.5059   0.1812   0.0341
 DSF  HAH  H  HCH1  0   0.236  -2.5150   0.7080  -1.3199
 DSF  HAI  H  HCH1  0   0.275  -0.2095  -0.0282   1.3315

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
 DSF  FAA  CAH  single  1.349  0.020  1.349
 DSF  FAB  CAH  single  1.349  0.020  1.349
 DSF  FAC  CAI  single  1.365  0.020  1.365
 DSF  FAD  CAJ  single  1.332  0.020  1.332
 DSF  FAE  CAJ  single  1.331  0.020  1.331
 DSF  FAF  CAJ  single  1.331  0.020  1.331
 DSF  OAG  CAH  single  1.365  0.020  1.365
 DSF  OAG  CAI  single  1.381  0.020  1.381
 DSF  CAI  CAJ  single  1.527  0.020  1.527
 DSF  CAH  HAH  single  0.970  0.020  1.090
 DSF  CAI  HAI  single  0.970  0.020  1.090

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
 DSF  CAI  OAG  CAH  118.96  3.000
 DSF  HAH  CAH  OAG  108.37  3.000
 DSF  HAH  CAH  FAB  110.38  3.000
 DSF  OAG  CAH  FAB  110.61  3.000
 DSF  HAH  CAH  FAA  110.46  3.000
 DSF  OAG  CAH  FAA  110.92  3.000
 DSF  FAB  CAH  FAA  106.11  3.000
 DSF  HAI  CAI  CAJ  109.99  3.000
 DSF  HAI  CAI  OAG  114.13  3.000
 DSF  CAJ  CAI  OAG  106.74  3.000
 DSF  HAI  CAI  FAC  108.72  3.000
 DSF  CAJ  CAI  FAC  107.38  3.000
 DSF  OAG  CAI  FAC  109.65  3.000
 DSF  CAI  CAJ  FAF  110.46  3.000
 DSF  CAI  CAJ  FAE  111.59  3.000
 DSF  FAF  CAJ  FAE  108.11  3.000
 DSF  CAI  CAJ  FAD  110.14  3.000
 DSF  FAF  CAJ  FAD  108.19  3.000
 DSF  FAE  CAJ  FAD  108.25  3.000

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DSF  chir_01  CAI  FAC  OAG  CAJ  positiv

