# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:05:35 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 6,6,6-trifluoro-1-phenylhexane-1,3,5-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)C(=O)CC(=O)CC(=O)c1ccccc1
#
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
 FTK  FTK  6,6,6-trifluoro-1-phenylhexane-1,3,5-trione  ligand  27  18  .  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_FTK
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
 FTK  C1   C  CR16  0  -0.289   3.7291   1.0900  -0.6135
 FTK  C2   C  CR16  0  -0.236   5.0952   1.2439  -0.4324
 FTK  C3   C  CR16  0  -0.244   5.7827   0.3882   0.4172
 FTK  C4   C  CR16  0  -0.240   5.1031  -0.6238   1.0862
 FTK  C5   C  CR16  0  -0.259   3.7396  -0.7786   0.9070
 FTK  C6   C  CR6   0  -0.002   3.0393   0.0790   0.0553
 FTK  C7   C  C     0   0.375   1.5784  -0.1144  -0.1118
 FTK  O7   O  O     0  -0.381   0.9786  -0.9881   0.4761
 FTK  C8   C  CH2   0  -0.714   0.8379   0.8147  -1.0536
 FTK  C9   C  C     0   0.433  -0.6216   0.4392  -1.1135
 FTK  O9   O  O     0  -0.362  -1.0717  -0.2771  -1.9701
 FTK  C10  C  CH2   0  -0.720  -1.4988   1.0514  -0.0399
 FTK  C11  C  C     0   0.239  -2.8953   0.5076  -0.1218
 FTK  O11  O  O     0  -0.320  -3.7602   0.9569  -0.8159
 FTK  C12  C  CT    0   0.952  -3.1929  -0.7165   0.7587
 FTK  F1   F  F     0  -0.288  -4.3673  -1.2557   0.4704
 FTK  F2   F  F     0  -0.292  -2.2504  -1.6470   0.6104
 FTK  F3   F  F     0  -0.304  -3.2030  -0.3433   2.0420
 FTK  H1   H  HCR6  0   0.271   3.2124   1.7678  -1.2805
 FTK  H2   H  HCR6  0   0.269   5.6220   2.0316  -0.9537
 FTK  H3   H  HCR6  0   0.270   6.8487   0.5091   0.5592
 FTK  H4   H  HCR6  0   0.267   5.6396  -1.2916   1.7471
 FTK  H5   H  HCR6  0   0.266   3.2145  -1.5684   1.4271
 FTK  H6   H  HCH2  0   0.316   0.9582   1.8482  -0.7156
 FTK  H7   H  HCH2  0   0.324   1.2730   0.7473  -2.0537
 FTK  H8   H  HCH2  0   0.324  -1.0436   0.9017   0.9418
 FTK  H9   H  HCH2  0   0.344  -1.5241   2.1316  -0.2115

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
 FTK  O11  C11  double    1.197  0.020  1.197
 FTK  F3   C12  single    1.336  0.020  1.336
 FTK  F1   C12  single    1.324  0.020  1.324
 FTK  C11  C12  single    1.537  0.020  1.537
 FTK  C11  C10  single    1.501  0.020  1.501
 FTK  C4   C5   aromatic  1.384  0.020  1.384
 FTK  C4   C3   aromatic  1.391  0.020  1.391
 FTK  C5   C6   aromatic  1.397  0.020  1.397
 FTK  C8   C9   single    1.508  0.020  1.508
 FTK  C8   C7   single    1.516  0.020  1.516
 FTK  C12  F2   single    1.333  0.020  1.333
 FTK  O9   C9   double    1.204  0.020  1.204
 FTK  C9   C10  single    1.516  0.020  1.516
 FTK  C3   C2   aromatic  1.388  0.020  1.388
 FTK  C6   C7   single    1.483  0.020  1.483
 FTK  C6   C1   aromatic  1.395  0.020  1.395
 FTK  C7   O7   double    1.212  0.020  1.212
 FTK  C2   C1   aromatic  1.387  0.020  1.387
 FTK  C1   H1   single    0.930  0.020  1.080
 FTK  C2   H2   single    0.930  0.020  1.080
 FTK  C3   H3   single    0.930  0.020  1.080
 FTK  C4   H4   single    0.930  0.020  1.080
 FTK  C5   H5   single    0.930  0.020  1.080
 FTK  C8   H6   single    0.970  0.020  1.090
 FTK  C8   H7   single    0.970  0.020  1.090
 FTK  C10  H8   single    0.970  0.020  1.090
 FTK  C10  H9   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
 FTK  H1   C1   C6   120.89  3.000
 FTK  H1   C1   C2   118.78  3.000
 FTK  C6   C1   C2   120.33  3.000
 FTK  H2   C2   C3   120.18  3.000
 FTK  H2   C2   C1   119.85  3.000
 FTK  C3   C2   C1   119.97  3.000
 FTK  H3   C3   C4   119.97  3.000
 FTK  H3   C3   C2   119.96  3.000
 FTK  C4   C3   C2   120.07  3.000
 FTK  H4   C4   C5   119.91  3.000
 FTK  H4   C4   C3   120.05  3.000
 FTK  C5   C4   C3   120.04  3.000
 FTK  H5   C5   C6   119.87  3.000
 FTK  H5   C5   C4   119.85  3.000
 FTK  C6   C5   C4   120.29  3.000
 FTK  C7   C6   C5   118.85  3.000
 FTK  C7   C6   C1   121.84  3.000
 FTK  C5   C6   C1   119.31  3.000
 FTK  C8   C7   O7   120.10  3.000
 FTK  O7   C7   C6   121.79  3.000
 FTK  C8   C7   C6   118.11  3.000
 FTK  H7   C8   H6   107.29  3.000
 FTK  H7   C8   C9   109.48  3.000
 FTK  H6   C8   C9   110.72  3.000
 FTK  H7   C8   C7   109.65  3.000
 FTK  H6   C8   C7   109.48  3.000
 FTK  C9   C8   C7   110.16  3.000
 FTK  C10  C9   O9   121.87  3.000
 FTK  C10  C9   C8   115.56  3.000
 FTK  O9   C9   C8   122.56  3.000
 FTK  H9   C10  H8   106.62  3.000
 FTK  H9   C10  C11  109.12  3.000
 FTK  H8   C10  C11  112.78  3.000
 FTK  H9   C10  C9   107.52  3.000
 FTK  H8   C10  C9   109.88  3.000
 FTK  C11  C10  C9   110.70  3.000
 FTK  C12  C11  O11  119.43  3.000
 FTK  C12  C11  C10  115.94  3.000
 FTK  O11  C11  C10  124.62  3.000
 FTK  F3   C12  F2   107.89  3.000
 FTK  F2   C12  F1   108.59  3.000
 FTK  F3   C12  F1   108.43  3.000
 FTK  F2   C12  C11  110.81  3.000
 FTK  F1   C12  C11  111.79  3.000
 FTK  F3   C12  C11  109.22  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
 FTK  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 FTK  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 FTK  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 FTK  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 FTK  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 FTK  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 FTK  CONST_07  C7   C6   C1   C2    180.00   0.0  0
 FTK  CONST_08  C7   C6   C5   C4    180.00   0.0  0
 FTK  CONST_09  H5   C5   C6   C1    180.00   0.0  0
 FTK  CONST_10  H3   C3   C2   C1    180.00   0.0  0
 FTK  CONST_11  H4   C4   C3   C2    180.00   0.0  0
 FTK  CONST_12  H1   C1   C2   C3    180.00   0.0  0
 FTK  CONST_13  H2   C2   C3   C4    180.00   0.0  0
 FTK  Var_01    C8   C7   C6   C1      0.72  30.0  2
 FTK  Var_02    C9   C8   C7   C6    178.62  30.0  1
 FTK  Var_03    O9   C9   C8   C7    -95.40  30.0  3
 FTK  Var_04    C11  C10  C9   C8   -174.67  30.0  3
 FTK  Var_05    O11  C11  C10  C9    -86.89  30.0  1
 FTK  Var_06    F3   C12  C11  C10    69.99  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
 FTK  plan-1  C1   0.020
 FTK  plan-1  C2   0.020
 FTK  plan-1  C3   0.020
 FTK  plan-1  C4   0.020
 FTK  plan-1  C5   0.020
 FTK  plan-1  C6   0.020
 FTK  plan-1  C7   0.020
 FTK  plan-1  H1   0.020
 FTK  plan-1  H2   0.020
 FTK  plan-1  H3   0.020
 FTK  plan-1  H4   0.020
 FTK  plan-1  H5   0.020
 FTK  plan-2  C6   0.020
 FTK  plan-2  C7   0.020
 FTK  plan-2  O7   0.020
 FTK  plan-2  C8   0.020
 FTK  plan-3  C8   0.020
 FTK  plan-3  C9   0.020
 FTK  plan-3  O9   0.020
 FTK  plan-3  C10  0.020
 FTK  plan-4  C10  0.020
 FTK  plan-4  C11  0.020
 FTK  plan-4  O11  0.020
 FTK  plan-4  C12  0.020

