# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 09:25:00 2022
#   Inital geometry file: a 30 line input string
#   Ligand name: 1,1,1-tris(fluoranyl)propan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=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
 W6X  W6X  1,1,1-tris(fluoranyl)propan-2-one  ligand  10  7  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W6X
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
 W6X  C01   C  CH3   0  -0.787  -0.3943  20.3624  4.3212
 W6X  C02   C  C     0   0.226  -1.8196  19.9702  4.1292
 W6X  C03   C  CT    0   0.938  -2.0824  18.4803  3.8317
 W6X  F04   F  F     0  -0.292  -3.2181  18.3099  3.1684
 W6X  F05   F  F     0  -0.306  -2.1639  17.8116  4.9864
 W6X  F06   F  F     0  -0.295  -1.0975  17.9327  3.1192
 W6X  O07   O  O     0  -0.339  -2.7649  20.7053  4.1996
 W6X  H012  H  HCH3  0   0.284  -0.3304  21.3465  4.7776
 W6X  H011  H  HCH3  0   0.281   0.1477  19.6391  4.9308
 W6X  H013  H  HCH3  0   0.292   0.1036  20.3961  3.3489

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
 W6X  F06  C03   single  1.333  0.020  1.333
 W6X  F04  C03   single  1.326  0.020  1.326
 W6X  C03  C02   single  1.542  0.020  1.542
 W6X  C03  F05   single  1.337  0.020  1.337
 W6X  C02  C01   single  1.491  0.020  1.491
 W6X  C02  O07   double  1.200  0.020  1.200
 W6X  C01  H012  single  0.970  0.020  1.090
 W6X  C01  H011  single  0.970  0.020  1.090
 W6X  C01  H013  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
 W6X  H013  C01  H011  106.94  3.000
 W6X  H013  C01  H012  108.60  3.000
 W6X  H011  C01  H012  109.68  3.000
 W6X  H013  C01  C02   109.21  3.000
 W6X  H011  C01  C02   111.89  3.000
 W6X  H012  C01  C02   110.40  3.000
 W6X  O07   C02  C03   117.98  3.000
 W6X  O07   C02  C01   125.78  3.000
 W6X  C03   C02  C01   116.24  3.000
 W6X  F06   C03  F05   107.53  3.000
 W6X  F05   C03  F04   108.39  3.000
 W6X  F06   C03  F04   108.21  3.000
 W6X  F05   C03  C02   109.09  3.000
 W6X  F04   C03  C02   111.51  3.000
 W6X  F06   C03  C02   111.97  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
 W6X  Var_01  F06   C03  C02  C01   -33.36  30.0  3
 W6X  Var_02  H012  C01  C02  C03  -165.00  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
 W6X  plan-1  C01  0.020
 W6X  plan-1  C02  0.020
 W6X  plan-1  C03  0.020
 W6X  plan-1  O07  0.020

