# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 02:09:15 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C(=O)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
 TA7  TA7  4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione  ligand  26  17  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TA7
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
 TA7  CAA   C  CH3   0  -0.442   5.8216   1.4879   0.1715
 TA7  OAB   O  O     0  -0.392  -0.7205  -1.8094  -0.1288
 TA7  OAC   O  O     0  -0.321  -3.1137  -0.4711  -1.7054
 TA7  FAD   F  F     0  -0.292  -2.7443  -0.4134   1.6248
 TA7  FAE   F  F     0  -0.289  -4.5626  -0.6241   0.4840
 TA7  FAF   F  F     0  -0.305  -3.7194   1.3340   0.8213
 TA7  CAG   C  CR16  0  -0.367   3.0565   1.1164  -0.1751
 TA7  CAH   C  CR16  0  -0.328   3.3885  -1.2017   0.4180
 TA7  CAI   C  CR16  0  -0.268   1.7025   0.8661  -0.3222
 TA7  CAJ   C  CR16  0  -0.241   2.0423  -1.4347   0.2646
 TA7  CAK   C  CH2   0  -0.741  -1.1870   0.4595  -0.6310
 TA7  OAL   O  O2    0  -0.457   5.2290   0.2152   0.3703
 TA7  CAM   C  C     0   0.376  -0.2632  -0.6939  -0.2663
 TA7  CAN   C  C     0   0.245  -2.6016  -0.0384  -0.7144
 TA7  CAO   C  CR6   0   0.400   3.9123   0.0799   0.1988
 TA7  CAP   C  CR6   0  -0.031   1.1699  -0.4031  -0.1080
 TA7  CAQ   C  CT    0   0.948  -3.4280   0.0517   0.5794
 TA7  HAA   H  HCH3  0   0.237   5.6887   1.8395  -0.8540
 TA7  HAAA  H  HCH3  0   0.236   5.4177   2.2330   0.8602
 TA7  HAAB  H  HCH3  0   0.266   6.8833   1.3652   0.3678
 TA7  HAG   H  HCR6  0   0.291   3.4244   2.1166  -0.3566
 TA7  HAH   H  HCR6  0   0.274   4.0540  -2.0049   0.7081
 TA7  HAI   H  HCR6  0   0.273   1.0687   1.6939  -0.6118
 TA7  HAJ   H  HCR6  0   0.267   1.6576  -2.4308   0.4389
 TA7  HAK   H  HCH2  0   0.323  -1.0796   1.2713   0.0923
 TA7  HAKA  H  HCH2  0   0.337  -0.8996   0.8590  -1.6067

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
 TA7  CAA  OAL   single    1.418  0.020  1.418
 TA7  CAA  HAA   single    0.970  0.020  1.090
 TA7  CAA  HAAA  single    0.970  0.020  1.090
 TA7  CAA  HAAB  single    0.970  0.020  1.090
 TA7  OAB  CAM   double    1.213  0.020  1.213
 TA7  OAC  CAN   double    1.196  0.020  1.196
 TA7  FAD  CAQ   single    1.333  0.020  1.333
 TA7  CAQ  FAE   single    1.324  0.020  1.324
 TA7  CAQ  FAF   single    1.337  0.020  1.337
 TA7  CAO  CAG   aromatic  1.395  0.020  1.395
 TA7  CAG  CAI   aromatic  1.385  0.020  1.385
 TA7  CAG  HAG   single    0.930  0.020  1.080
 TA7  CAH  CAJ   aromatic  1.375  0.020  1.375
 TA7  CAH  CAO   aromatic  1.402  0.020  1.402
 TA7  CAH  HAH   single    0.930  0.020  1.080
 TA7  CAP  CAI   aromatic  1.393  0.020  1.393
 TA7  CAI  HAI   single    0.930  0.020  1.080
 TA7  CAJ  CAP   aromatic  1.401  0.020  1.401
 TA7  CAJ  HAJ   single    0.930  0.020  1.080
 TA7  CAM  CAK   single    1.522  0.020  1.522
 TA7  CAN  CAK   single    1.502  0.020  1.502
 TA7  CAK  HAK   single    0.970  0.020  1.090
 TA7  CAK  HAKA  single    0.970  0.020  1.090
 TA7  OAL  CAO   single    1.335  0.020  1.335
 TA7  CAP  CAM   single    1.471  0.020  1.471
 TA7  CAN  CAQ   single    1.538  0.020  1.538

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
 TA7  HAAB  CAA  HAAA  108.93  3.000
 TA7  HAAB  CAA  HAA   108.96  3.000
 TA7  HAAA  CAA  HAA   109.12  3.000
 TA7  HAAB  CAA  OAL   106.36  3.000
 TA7  HAAA  CAA  OAL   111.68  3.000
 TA7  HAA   CAA  OAL   111.70  3.000
 TA7  HAG   CAG  CAO   121.57  3.000
 TA7  HAG   CAG  CAI   118.83  3.000
 TA7  CAO   CAG  CAI   119.60  3.000
 TA7  HAH   CAH  CAO   119.38  3.000
 TA7  HAH   CAH  CAJ   120.40  3.000
 TA7  CAO   CAH  CAJ   120.22  3.000
 TA7  HAI   CAI  CAP   120.95  3.000
 TA7  HAI   CAI  CAG   117.57  3.000
 TA7  CAP   CAI  CAG   121.48  3.000
 TA7  HAJ   CAJ  CAP   119.94  3.000
 TA7  HAJ   CAJ  CAH   119.10  3.000
 TA7  CAP   CAJ  CAH   120.96  3.000
 TA7  HAKA  CAK  HAK   107.08  3.000
 TA7  HAKA  CAK  CAN   108.62  3.000
 TA7  HAK   CAK  CAN   112.07  3.000
 TA7  HAKA  CAK  CAM   109.35  3.000
 TA7  HAK   CAK  CAM   110.17  3.000
 TA7  CAN   CAK  CAM   109.49  3.000
 TA7  CAO   OAL  CAA   119.03  3.000
 TA7  CAP   CAM  CAK   117.86  3.000
 TA7  CAP   CAM  OAB   122.46  3.000
 TA7  CAK   CAM  OAB   119.67  3.000
 TA7  CAQ   CAN  CAK   116.10  3.000
 TA7  CAQ   CAN  OAC   119.21  3.000
 TA7  CAK   CAN  OAC   124.68  3.000
 TA7  OAL   CAO  CAH   116.18  3.000
 TA7  OAL   CAO  CAG   124.35  3.000
 TA7  CAH   CAO  CAG   119.47  3.000
 TA7  CAM   CAP  CAJ   119.32  3.000
 TA7  CAM   CAP  CAI   122.42  3.000
 TA7  CAJ   CAP  CAI   118.27  3.000
 TA7  CAN   CAQ  FAF   109.00  3.000
 TA7  CAN   CAQ  FAE   111.71  3.000
 TA7  FAF   CAQ  FAE   108.40  3.000
 TA7  CAN   CAQ  FAD   111.33  3.000
 TA7  FAF   CAQ  FAD   107.73  3.000
 TA7  FAE   CAQ  FAD   108.54  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
 TA7  CONST_01  CAJ  CAH  CAO  CAG     0.00   0.0  0
 TA7  CONST_02  CAJ  CAP  CAI  CAG     0.00   0.0  0
 TA7  CONST_03  CAI  CAP  CAJ  CAH     0.00   0.0  0
 TA7  CONST_04  CAI  CAG  CAO  CAH     0.00   0.0  0
 TA7  CONST_05  CAP  CAI  CAG  CAO     0.00   0.0  0
 TA7  CONST_06  CAP  CAJ  CAH  CAO     0.00   0.0  0
 TA7  CONST_07  CAM  CAP  CAI  CAG   180.00   0.0  0
 TA7  CONST_08  CAM  CAP  CAJ  CAH   180.00   0.0  0
 TA7  CONST_09  OAL  CAO  CAG  CAI   180.00   0.0  0
 TA7  CONST_10  OAL  CAO  CAH  CAJ   180.00   0.0  0
 TA7  CONST_11  HAH  CAH  CAO  CAG   180.00   0.0  0
 TA7  CONST_12  HAG  CAG  CAO  CAH   180.00   0.0  0
 TA7  CONST_13  HAJ  CAJ  CAP  CAI   180.00   0.0  0
 TA7  CONST_14  HAI  CAI  CAP  CAJ   180.00   0.0  0
 TA7  Var_01    CAG  CAO  OAL  CAA     0.30  30.0  2
 TA7  Var_02    CAI  CAP  CAM  OAB   177.18  30.0  2
 TA7  Var_03    CAP  CAM  CAK  CAN  -178.76  30.0  1
 TA7  Var_04    HAA  CAA  OAL  CAO   -61.51  30.0  3
 TA7  Var_05    CAM  CAK  CAN  OAC   -89.58  30.0  3
 TA7  Var_06    FAD  CAQ  CAN  OAC   134.06  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
 TA7  plan-1  CAG  0.020
 TA7  plan-1  CAH  0.020
 TA7  plan-1  CAI  0.020
 TA7  plan-1  CAJ  0.020
 TA7  plan-1  OAL  0.020
 TA7  plan-1  CAM  0.020
 TA7  plan-1  CAO  0.020
 TA7  plan-1  CAP  0.020
 TA7  plan-1  HAG  0.020
 TA7  plan-1  HAH  0.020
 TA7  plan-1  HAI  0.020
 TA7  plan-1  HAJ  0.020
 TA7  plan-2  OAB  0.020
 TA7  plan-2  CAK  0.020
 TA7  plan-2  CAM  0.020
 TA7  plan-2  CAP  0.020
 TA7  plan-3  OAC  0.020
 TA7  plan-3  CAK  0.020
 TA7  plan-3  CAN  0.020
 TA7  plan-3  CAQ  0.020

