# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 21:29:04 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: (1S)-1-chloro-2,2,2-trifluoroethyl difluoromethyl ether
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)O[C@@H](Cl)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
 ICF  ICF  '(1S)-1-chloro-2,2,2-trifluoroethyl difluoromethyl ether'  ligand  12  10  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ICF
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
 ICF  FAC   F   F     0  -0.291  -0.3202  -0.9562  -2.2776
 ICF  CAJ   C   CT    0   1.015   0.2562  -0.0622  -1.4797
 ICF  FAD   F   F     0  -0.292  -0.0497   1.1528  -1.9245
 ICF  FAE   F   F     0  -0.293   1.5760  -0.2150  -1.5708
 ICF  CAI   C   CH1   0  -0.214  -0.1916  -0.2624  -0.0344
 ICF  CLAF  CL  CL    0  -0.083  -1.9656  -0.0952   0.0318
 ICF  OAG   O   O2    0  -0.459   0.4258   0.7286   0.7113
 ICF  CAH   C   CH1   0   0.684   0.7949   0.4404   1.9928
 ICF  FAB   F   F     0  -0.325  -0.2552  -0.0166   2.7038
 ICF  FAA   F   F     0  -0.326   1.7172  -0.5449   2.0128
 ICF  HAI   H   HCH1  0   0.347   0.0514  -1.2795   0.2818
 ICF  HAH   H   HCH1  0   0.238   1.1969   1.3446   2.4420

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
 ICF  FAC  CAJ   single  1.330  0.020  1.330
 ICF  CAJ  FAD   single  1.330  0.020  1.330
 ICF  CAJ  FAE   single  1.332  0.020  1.332
 ICF  CAJ  CAI   single  1.526  0.020  1.526
 ICF  CAI  CLAF  single  1.783  0.020  1.783
 ICF  CAI  OAG   single  1.385  0.020  1.385
 ICF  CAI  HAI   single  0.970  0.020  1.090
 ICF  OAG  CAH   single  1.364  0.020  1.364
 ICF  CAH  FAB   single  1.348  0.020  1.348
 ICF  CAH  FAA   single  1.350  0.020  1.350
 ICF  CAH  HAH   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
 ICF  CAI   CAJ  FAE   109.91  3.000
 ICF  CAI   CAJ  FAD   111.66  3.000
 ICF  FAE   CAJ  FAD   108.06  3.000
 ICF  CAI   CAJ  FAC   110.66  3.000
 ICF  FAE   CAJ  FAC   108.14  3.000
 ICF  FAD   CAJ  FAC   108.29  3.000
 ICF  HAI   CAI  OAG   114.27  3.000
 ICF  HAI   CAI  CLAF  107.33  3.000
 ICF  OAG   CAI  CLAF  110.88  3.000
 ICF  HAI   CAI  CAJ   109.32  3.000
 ICF  OAG   CAI  CAJ   106.57  3.000
 ICF  CLAF  CAI  CAJ   108.35  3.000
 ICF  CAH   OAG  CAI   118.36  3.000
 ICF  HAH   CAH  FAA   110.39  3.000
 ICF  HAH   CAH  FAB   110.63  3.000
 ICF  FAA   CAH  FAB   106.08  3.000
 ICF  HAH   CAH  OAG   108.22  3.000
 ICF  FAA   CAH  OAG   110.67  3.000
 ICF  FAB   CAH  OAG   110.87  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
 ICF  Var_01  FAB  CAH  OAG  CAI  -54.71  30.0  3

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
 ICF  chir_01  CAI  CAJ  CLAF  OAG  positiv

