# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 00:50:33 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 1,1-difluoroethyl 2,2,2-trifluoroethyl ether
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(F)(F)OCC(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
 DFE  DFE  '1,1-difluoroethyl 2,2,2-trifluoroethyl ether'  ligand  15  10  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DFE
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
 DFE  CAA   C  CH3   0  -0.778   2.8091   0.1037   1.2346
 DFE  CAI   C  CT    0   0.926   1.9168   0.0502   0.0290
 DFE  FAB   F  F     0  -0.347   2.1375   1.1251  -0.7837
 DFE  FAC   F  F     0  -0.348   2.2195  -1.0276  -0.7522
 DFE  OAH   O  O2    0  -0.503   0.6139   0.0050   0.3944
 DFE  CAG   C  CH2   0  -0.351  -0.3590  -0.0648  -0.6316
 DFE  CAJ   C  CT    0   0.963  -1.6986   0.0347   0.0570
 DFE  FAE   F  F     0  -0.304  -1.8416   1.1850   0.7222
 DFE  FAF   F  F     0  -0.306  -2.6828  -0.0353  -0.8453
 DFE  FAD   F  F     0  -0.305  -1.8872  -0.9528   0.9379
 DFE  HAA1  H  HCH3  0   0.265   2.5940   0.9899   1.8289
 DFE  HAA2  H  HCH3  0   0.265   2.6608  -0.7757   1.8585
 DFE  HAA3  H  HCH3  0   0.267   3.8520   0.1380   0.9243
 DFE  HAG1  H  HCH2  0   0.279  -0.2725   0.7564  -1.3470
 DFE  HAG2  H  HCH2  0   0.279  -0.3157  -1.0105  -1.1776

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
 DFE  CAA  CAI   single  1.501  0.020  1.501
 DFE  CAA  HAA1  single  0.970  0.020  1.090
 DFE  CAA  HAA2  single  0.970  0.020  1.090
 DFE  CAA  HAA3  single  0.970  0.020  1.090
 DFE  CAI  FAB   single  1.365  0.020  1.365
 DFE  CAI  FAC   single  1.365  0.020  1.365
 DFE  CAI  OAH   single  1.354  0.020  1.354
 DFE  OAH  CAG   single  1.416  0.020  1.416
 DFE  CAG  CAJ   single  1.510  0.020  1.510
 DFE  CAG  HAG1  single  0.970  0.020  1.090
 DFE  CAG  HAG2  single  0.970  0.020  1.090
 DFE  CAJ  FAE   single  1.336  0.020  1.336
 DFE  CAJ  FAF   single  1.337  0.020  1.337
 DFE  CAJ  FAD   single  1.337  0.020  1.337

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
 DFE  HAA3  CAA  HAA2  108.63  3.000
 DFE  HAA3  CAA  HAA1  108.62  3.000
 DFE  HAA2  CAA  HAA1  108.53  3.000
 DFE  HAA3  CAA  CAI   109.98  3.000
 DFE  HAA2  CAA  CAI   110.53  3.000
 DFE  HAA1  CAA  CAI   110.49  3.000
 DFE  OAH   CAI  FAC   109.97  3.000
 DFE  OAH   CAI  FAB   110.03  3.000
 DFE  FAC   CAI  FAB   104.19  3.000
 DFE  OAH   CAI  CAA   110.88  3.000
 DFE  FAC   CAI  CAA   110.85  3.000
 DFE  FAB   CAI  CAA   110.73  3.000
 DFE  CAG   OAH  CAI   117.86  3.000
 DFE  HAG2  CAG  HAG1  108.67  3.000
 DFE  HAG2  CAG  CAJ   108.67  3.000
 DFE  HAG1  CAG  CAJ   108.63  3.000
 DFE  HAG2  CAG  OAH   112.18  3.000
 DFE  HAG1  CAG  OAH   112.53  3.000
 DFE  CAJ   CAG  OAH   106.02  3.000
 DFE  FAD   CAJ  FAF   107.59  3.000
 DFE  FAD   CAJ  FAE   107.02  3.000
 DFE  FAF   CAJ  FAE   107.59  3.000
 DFE  FAD   CAJ  CAG   112.16  3.000
 DFE  FAF   CAJ  CAG   110.00  3.000
 DFE  FAE   CAJ  CAG   112.25  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
 DFE  Var_01  CAJ   CAG  OAH  CAI  -174.58  30.0  3
 DFE  Var_02  FAE   CAJ  CAG  OAH    60.78  30.0  3
 DFE  Var_03  HAA1  CAA  CAI  FAB    62.25  30.0  3

