# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 19:46:50 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)C(=O)CC(=O)c1sccc1
#
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
 TTF  TTF  4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione  ligand  19  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TTF
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
 TTF  C1   C  CR15  0  -0.111   4.2963   0.4811   0.3552
 TTF  C2   C  CR15  0  -0.197   3.0268   1.0667   0.5352
 TTF  C3   C  CR5   0  -0.315   2.0110   0.3053   0.0105
 TTF  S1   S  S2    0   0.201   2.6275  -1.1445  -0.6910
 TTF  C4   C  CR15  0  -0.470   4.2267  -0.7203  -0.2948
 TTF  C5   C  C     0   0.389   0.5922   0.6484   0.0309
 TTF  O1   O  O     0  -0.217   0.1953   1.6842   0.5186
 TTF  C6   C  CH2   0  -0.750  -0.3733  -0.3460  -0.5945
 TTF  C7   C  C     0   0.232  -1.7500   0.2593  -0.6679
 TTF  C8   C  CT    0   1.014  -2.7204  -0.1257   0.4596
 TTF  O2   O  O     0  -0.313  -2.1135   0.9983  -1.5349
 TTF  F1   F  F     0  -0.194  -2.1759   0.1057   1.6527
 TTF  F2   F  F     0  -0.336  -2.9932  -1.4305   0.3772
 TTF  F3   F  F     0  -0.413  -3.8594   0.5457   0.3791
 TTF  H1   H  HCR5  0   0.283   5.2241   0.9297   0.6775
 TTF  H2   H  HCR5  0   0.245   2.8615   2.0168   1.0254
 TTF  H4   H  HCR5  0   0.284   5.0426  -1.3746  -0.5712
 TTF  H61  H  HCH2  0   0.339  -0.3579  -1.2666  -0.0035
 TTF  H62  H  HCH2  0   0.328  -0.0488  -0.6068  -1.6049

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
 TTF  C1  C2   aromatic  1.410  0.020  1.410
 TTF  C1  C4   aromatic  1.368  0.020  1.368
 TTF  C1  H1   single    0.930  0.020  1.080
 TTF  C2  C3   aromatic  1.374  0.020  1.374
 TTF  C2  H2   single    0.930  0.020  1.080
 TTF  C3  S1   aromatic  1.725  0.020  1.725
 TTF  C3  C5   single    1.460  0.020  1.460
 TTF  S1  C4   aromatic  1.701  0.020  1.701
 TTF  C4  H4   single    0.930  0.020  1.080
 TTF  C5  O1   double    1.212  0.020  1.212
 TTF  C5  C6   single    1.521  0.020  1.521
 TTF  C6  C7   single    1.506  0.020  1.506
 TTF  C6  H61  single    0.970  0.020  1.090
 TTF  C6  H62  single    0.970  0.020  1.090
 TTF  C7  C8   single    1.537  0.020  1.537
 TTF  C7  O2   double    1.196  0.020  1.196
 TTF  C8  F1   single    1.332  0.020  1.332
 TTF  C8  F2   single    1.336  0.020  1.336
 TTF  C8  F3   single    1.325  0.020  1.325

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
 TTF  H1   C1  C4   123.40  3.000
 TTF  H1   C1  C2   124.27  3.000
 TTF  C4   C1  C2   112.32  3.000
 TTF  H2   C2  C3   123.16  3.000
 TTF  H2   C2  C1   124.08  3.000
 TTF  C3   C2  C1   112.76  3.000
 TTF  C5   C3  S1   123.41  3.000
 TTF  C5   C3  C2   125.67  3.000
 TTF  S1   C3  C2   110.92  3.000
 TTF  C4   S1  C3    91.82  3.000
 TTF  H4   C4  S1   119.91  3.000
 TTF  H4   C4  C1   127.91  3.000
 TTF  S1   C4  C1   112.18  3.000
 TTF  C6   C5  O1   121.10  3.000
 TTF  C6   C5  C3   117.24  3.000
 TTF  O1   C5  C3   121.66  3.000
 TTF  H62  C6  H61  107.12  3.000
 TTF  H62  C6  C7   108.81  3.000
 TTF  H61  C6  C7   112.18  3.000
 TTF  H62  C6  C5   110.35  3.000
 TTF  H61  C6  C5   108.61  3.000
 TTF  C7   C6  C5   109.74  3.000
 TTF  O2   C7  C8   119.66  3.000
 TTF  O2   C7  C6   124.18  3.000
 TTF  C8   C7  C6   116.16  3.000
 TTF  F3   C8  F2   108.41  3.000
 TTF  F3   C8  F1   108.54  3.000
 TTF  F2   C8  F1   107.98  3.000
 TTF  F3   C8  C7   111.80  3.000
 TTF  F2   C8  C7   109.18  3.000
 TTF  F1   C8  C7   110.83  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
 TTF  CONST_01  S1  C3  C2  C1     0.00   0.0  0
 TTF  CONST_02  C3  S1  C4  C1     0.00   0.0  0
 TTF  CONST_03  S1  C4  C1  C2     0.00   0.0  0
 TTF  CONST_04  C4  S1  C3  C2     0.00   0.0  0
 TTF  CONST_05  C4  C1  C2  C3     0.00   0.0  0
 TTF  CONST_06  C5  C3  C2  C1   180.00   0.0  0
 TTF  CONST_07  C5  C3  S1  C4   180.00   0.0  0
 TTF  CONST_08  H4  C4  C1  C2   180.00   0.0  0
 TTF  CONST_09  H1  C1  C2  C3   180.00   0.0  0
 TTF  CONST_10  H2  C2  C3  S1   180.00   0.0  0
 TTF  Var_01    O1  C5  C3  C2     1.04  30.0  2
 TTF  Var_02    C7  C6  C5  C3  -171.58  30.0  3
 TTF  Var_03    C8  C7  C6  C5   -97.77  30.0  3
 TTF  Var_04    F1  C8  C7  C6    53.04  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
 TTF  plan-1  C1  0.020
 TTF  plan-1  C2  0.020
 TTF  plan-1  C3  0.020
 TTF  plan-1  S1  0.020
 TTF  plan-1  C4  0.020
 TTF  plan-1  C5  0.020
 TTF  plan-1  H1  0.020
 TTF  plan-1  H2  0.020
 TTF  plan-1  H4  0.020
 TTF  plan-2  C3  0.020
 TTF  plan-2  C5  0.020
 TTF  plan-2  O1  0.020
 TTF  plan-2  C6  0.020
 TTF  plan-3  C6  0.020
 TTF  plan-3  C7  0.020
 TTF  plan-3  C8  0.020
 TTF  plan-3  O2  0.020

