# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 07:30:24 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 7-(trifluoromethyl)-1~{H}-indole-2,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cccc2C(=O)C(=O)Nc12
#
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
 72T  72T  7-(trifluoromethyl)-1~{H}-indole-2,3-dione  ligand  19  15  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_72T
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
 72T  F13  F  F     0  -0.292  -3.3658   0.0544   0.0119
 72T  C10  C  CT    0   1.073  -2.1642  -0.5167   0.0023
 72T  F14  F  F     0  -0.313  -2.0963  -1.3237   1.0720
 72T  F15  F  F     0  -0.313  -2.1087  -1.3133  -1.0758
 72T  C5   C  CR6   0  -0.227  -1.0508   0.4802   0.0006
 72T  C4   C  CR16  0  -0.289  -1.2984   1.8538  -0.0031
 72T  C3   C  CR16  0  -0.252  -0.2704   2.7874  -0.0072
 72T  C2   C  CR16  0  -0.268   1.0508   2.3650  -0.0082
 72T  C1   C  CR56  0  -0.079   1.3062   1.0063  -0.0046
 72T  C6   C  CR56  0   0.442   0.2722   0.0648  -0.0002
 72T  N7   N  NR15  0  -0.781   0.7878  -1.2261   0.0032
 72T  C8   C  CR5   0   0.457   2.1500  -1.2249   0.0033
 72T  O11  O  O     0  -0.383   2.8952  -2.1679   0.0079
 72T  C9   C  CR5   0   0.262   2.5620   0.2680  -0.0040
 72T  O12  O  O     0  -0.327   3.7008   0.6484  -0.0076
 72T  H1   H  HCR6  0   0.292  -2.3187   2.2120  -0.0022
 72T  H2   H  HCR6  0   0.282  -0.5070   3.8415  -0.0093
 72T  H3   H  HCR6  0   0.288   1.8652   3.0770  -0.0108
 72T  H4   H  HNR5  0   0.427   0.2443  -2.0765   0.0142

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
 72T  F15  C10  single    1.342  0.020  1.342
 72T  C4   C3   aromatic  1.389  0.020  1.389
 72T  C4   C5   aromatic  1.396  0.020  1.396
 72T  C3   C2   aromatic  1.387  0.020  1.387
 72T  F13  C10  single    1.330  0.020  1.330
 72T  C10  C5   single    1.494  0.020  1.494
 72T  C10  F14  single    1.342  0.020  1.342
 72T  C5   C6   aromatic  1.387  0.020  1.387
 72T  C2   C1   aromatic  1.382  0.020  1.382
 72T  C6   C1   aromatic  1.398  0.020  1.398
 72T  C6   N7   single    1.390  0.020  1.390
 72T  C1   C9   single    1.457  0.020  1.457
 72T  N7   C8   single    1.362  0.020  1.362
 72T  O12  C9   double    1.201  0.020  1.201
 72T  C9   C8   single    1.549  0.020  1.549
 72T  C8   O11  double    1.202  0.020  1.202
 72T  C4   H1   single    0.930  0.020  1.080
 72T  C3   H2   single    0.930  0.020  1.080
 72T  C2   H3   single    0.930  0.020  1.080
 72T  N7   H4   single    0.860  0.020  1.020

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
 72T  C5   C10  F15  111.37  3.000
 72T  C5   C10  F14  111.37  3.000
 72T  F15  C10  F14  106.35  3.000
 72T  F14  C10  F13  107.35  3.000
 72T  C5   C10  F13  112.74  3.000
 72T  F15  C10  F13  107.34  3.000
 72T  C6   C5   C4   117.65  3.000
 72T  C6   C5   C10  120.73  3.000
 72T  C4   C5   C10  121.62  3.000
 72T  H1   C4   C3   118.41  3.000
 72T  H1   C4   C5   119.56  3.000
 72T  C3   C4   C5   122.02  3.000
 72T  H2   C3   C2   120.39  3.000
 72T  H2   C3   C4   119.59  3.000
 72T  C2   C3   C4   120.03  3.000
 72T  H3   C2   C1   120.52  3.000
 72T  H3   C2   C3   121.10  3.000
 72T  C1   C2   C3   118.38  3.000
 72T  C9   C1   C6   107.23  3.000
 72T  C9   C1   C2   131.10  3.000
 72T  C6   C1   C2   121.68  3.000
 72T  N7   C6   C1   110.55  3.000
 72T  N7   C6   C5   129.20  3.000
 72T  C1   C6   C5   120.25  3.000
 72T  H4   N7   C8   122.63  3.000
 72T  H4   N7   C6   125.64  3.000
 72T  C8   N7   C6   111.72  3.000
 72T  C9   C8   O11  126.26  3.000
 72T  O11  C8   N7   128.27  3.000
 72T  C9   C8   N7   105.47  3.000
 72T  O12  C9   C8   123.90  3.000
 72T  C8   C9   C1   105.03  3.000
 72T  O12  C9   C1   131.08  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
 72T  CONST_01  C2   C3  C4   C5     0.00   0.0  0
 72T  CONST_02  C2   C1  C6   C5     0.00   0.0  0
 72T  CONST_03  C1   C2  C3   C4     0.00   0.0  0
 72T  CONST_04  C1   C6  C5   C4     0.00   0.0  0
 72T  CONST_05  C6   C5  C4   C3     0.00   0.0  0
 72T  CONST_06  C6   C1  C2   C3     0.00   0.0  0
 72T  CONST_07  C9   C8  N7   C6     0.00   0.0  0
 72T  CONST_08  C3   C4  C5   C10  180.00   0.0  0
 72T  CONST_09  C1   C6  C5   C10  180.00   0.0  0
 72T  CONST_10  N7   C6  C5   C10    0.00   0.0  0
 72T  CONST_11  O11  C8  N7   C6   180.00   0.0  0
 72T  CONST_12  H2   C3  C4   C5   180.00   0.0  0
 72T  CONST_13  H3   C2  C3   C4   180.00   0.0  0
 72T  CONST_14  H1   C4  C3   C2   180.00   0.0  0
 72T  CONST_15  H4   N7  C8   C9   180.00   0.0  0
 72T  Var_01    C4   C5  C10  F13   -0.56  30.0  2

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
 72T  plan-1  C10  0.020
 72T  plan-1  C5   0.020
 72T  plan-1  C4   0.020
 72T  plan-1  C3   0.020
 72T  plan-1  C2   0.020
 72T  plan-1  C1   0.020
 72T  plan-1  C6   0.020
 72T  plan-1  N7   0.020
 72T  plan-1  C8   0.020
 72T  plan-1  O11  0.020
 72T  plan-1  C9   0.020
 72T  plan-1  O12  0.020
 72T  plan-1  H1   0.020
 72T  plan-1  H2   0.020
 72T  plan-1  H3   0.020
 72T  plan-1  H4   0.020

