# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 29 01:15:23 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 4-(2,2,2-trifluoroethyl)-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(CC(F)(F)F)cc1)C(O)=O
#
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
 TFQ  TFQ  4-(2,2,2-trifluoroethyl)-L-phenylalanine  L-peptide  29  17  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_TFQ
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
 TFQ  F16   F  F     0  -0.307   3.3949  -1.5633   0.1839
 TFQ  C14   C  CT    0   0.985   3.7925  -0.2901   0.3259
 TFQ  F17   F  F     0  -0.307   3.4033   0.0971   1.5499
 TFQ  F15   F  F     0  -0.310   5.1340  -0.3018   0.3317
 TFQ  C13   C  CH2   0  -0.724   3.2454   0.6046  -0.7563
 TFQ  C1    C  CR6   0   0.085   1.7417   0.6071  -0.7776
 TFQ  C6    C  CR16  0  -0.275   1.0392  -0.3169  -1.5437
 TFQ  C5    C  CR16  0  -0.303  -0.3486  -0.3205  -1.5534
 TFQ  C2    C  CR16  0  -0.275   1.0222   1.5290  -0.0226
 TFQ  C3    C  CR16  0  -0.284  -0.3639   1.5247  -0.0347
 TFQ  C4    C  CR6   0   0.119  -1.0717   0.5997  -0.7992
 TFQ  C7    C  CH2   0  -0.539  -2.5719   0.5781  -0.7685
 TFQ  C8    C  CH1   0  -0.208  -3.0955  -0.2363   0.4428
 TFQ  N9    N  NH2   0  -0.781  -2.6505  -1.6073   0.5058
 TFQ  C10   C  C     0   0.544  -4.6107  -0.2022   0.4338
 TFQ  O12   O  O     0  -0.435  -5.3162  -1.1415   0.1685
 TFQ  O11   O  OH1   0  -0.594  -5.0787   1.0062   0.7226
 TFQ  H131  H  HCH2  0   0.301   3.6322   1.6115  -0.5864
 TFQ  H132  H  HCH2  0   0.301   3.6480   0.2633  -1.7120
 TFQ  H6    H  HCR6  0   0.255   1.5769  -1.0373  -2.1486
 TFQ  H5    H  HCR6  0   0.253  -0.8743  -1.0450  -2.1647
 TFQ  H2    H  HCR6  0   0.254   1.5462   2.2700   0.5691
 TFQ  H3    H  HCR6  0   0.251  -0.9030   2.2585   0.5535
 TFQ  H71   H  HCH2  0   0.263  -2.9523   1.5999  -0.7173
 TFQ  H72   H  HCH2  0   0.261  -2.9597   0.1336  -1.6888
 TFQ  H8    H  HCH1  0   0.281  -2.7580   0.2688   1.3533
 TFQ  HN91  H  HNH2  0   0.346  -2.8541  -2.0887  -0.3617
 TFQ  HN92  H  HNH2  0   0.359  -1.6456  -1.6316   0.6198
 TFQ  HO11  H  HOH1  0   0.482  -6.0456   1.0134   0.6585

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
 TFQ  F16  C14   single    1.341  0.020  1.341
 TFQ  C14  F15   single    1.342  0.020  1.342
 TFQ  C14  F17   single    1.341  0.020  1.341
 TFQ  C14  C13   single    1.507  0.020  1.507
 TFQ  C13  C1    single    1.504  0.020  1.504
 TFQ  C13  H131  single    0.970  0.020  1.090
 TFQ  C13  H132  single    0.970  0.020  1.090
 TFQ  C1   C2    aromatic  1.392  0.020  1.392
 TFQ  C1   C6    aromatic  1.391  0.020  1.391
 TFQ  C6   C5    aromatic  1.388  0.020  1.388
 TFQ  C6   H6    single    0.930  0.020  1.080
 TFQ  C5   C4    aromatic  1.392  0.020  1.392
 TFQ  C5   H5    single    0.930  0.020  1.080
 TFQ  C2   C3    aromatic  1.386  0.020  1.386
 TFQ  C2   H2    single    0.930  0.020  1.080
 TFQ  C3   C4    aromatic  1.393  0.020  1.393
 TFQ  C3   H3    single    0.930  0.020  1.080
 TFQ  C4   C7    single    1.501  0.020  1.501
 TFQ  C7   C8    single    1.551  0.020  1.551
 TFQ  C7   H71   single    0.970  0.020  1.090
 TFQ  C7   H72   single    0.970  0.020  1.090
 TFQ  C8   C10   single    1.516  0.020  1.516
 TFQ  C8   N9    single    1.443  0.020  1.443
 TFQ  C8   H8    single    0.970  0.020  1.090
 TFQ  N9   HN91  single    0.890  0.020  1.040
 TFQ  N9   HN92  single    0.890  0.020  1.040
 TFQ  C10  O12   double    1.204  0.020  1.204
 TFQ  C10  O11   single    1.328  0.020  1.328
 TFQ  O11  HO11  single    0.850  0.020  0.980

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
 TFQ  C13   C14  F15   111.80  3.000
 TFQ  C13   C14  F17   112.24  3.000
 TFQ  F15   C14  F17   106.78  3.000
 TFQ  C13   C14  F16   112.33  3.000
 TFQ  F17   C14  F16   106.53  3.000
 TFQ  F15   C14  F16   106.78  3.000
 TFQ  H132  C13  H131  107.09  3.000
 TFQ  H132  C13  C1    110.91  3.000
 TFQ  H131  C13  C1    110.78  3.000
 TFQ  H132  C13  C14   108.01  3.000
 TFQ  H131  C13  C14   107.89  3.000
 TFQ  C1    C13  C14   111.97  3.000
 TFQ  C2    C1   C6    118.53  3.000
 TFQ  C6    C1   C13   120.78  3.000
 TFQ  C2    C1   C13   120.68  3.000
 TFQ  H6    C6   C5    119.38  3.000
 TFQ  H6    C6   C1    119.91  3.000
 TFQ  C5    C6   C1    120.71  3.000
 TFQ  H5    C5   C4    119.69  3.000
 TFQ  H5    C5   C6    119.39  3.000
 TFQ  C4    C5   C6    120.92  3.000
 TFQ  H2    C2   C3    119.38  3.000
 TFQ  H2    C2   C1    119.94  3.000
 TFQ  C3    C2   C1    120.67  3.000
 TFQ  H3    C3   C4    119.64  3.000
 TFQ  H3    C3   C2    119.37  3.000
 TFQ  C4    C3   C2    120.99  3.000
 TFQ  C7    C4   C3    120.41  3.000
 TFQ  C7    C4   C5    121.38  3.000
 TFQ  C3    C4   C5    118.18  3.000
 TFQ  H72   C7   H71   107.25  3.000
 TFQ  H72   C7   C8    108.92  3.000
 TFQ  H71   C7   C8    109.72  3.000
 TFQ  H72   C7   C4    110.08  3.000
 TFQ  H71   C7   C4    109.63  3.000
 TFQ  C8    C7   C4    111.17  3.000
 TFQ  H8    C8   C10   107.63  3.000
 TFQ  H8    C8   N9    107.88  3.000
 TFQ  C10   C8   N9    109.27  3.000
 TFQ  H8    C8   C7    107.65  3.000
 TFQ  N9    C8   C7    115.41  3.000
 TFQ  C10   C8   C7    108.73  3.000
 TFQ  HN92  N9   HN91  106.55  3.000
 TFQ  HN92  N9   C8    109.52  3.000
 TFQ  HN91  N9   C8    110.63  3.000
 TFQ  O11   C10  O12   123.45  3.000
 TFQ  O11   C10  C8    111.82  3.000
 TFQ  O12   C10  C8    124.71  3.000
 TFQ  HO11  O11  C10   110.13  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
 TFQ  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 TFQ  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 TFQ  CONST_03  C3    C2   C1   C6     0.00   0.0  0
 TFQ  CONST_04  C3    C4   C5   C6     0.00   0.0  0
 TFQ  CONST_05  C2    C1   C6   C5     0.00   0.0  0
 TFQ  CONST_06  C2    C3   C4   C5     0.00   0.0  0
 TFQ  CONST_07  C3    C2   C1   C13  180.00   0.0  0
 TFQ  CONST_08  C5    C6   C1   C13  180.00   0.0  0
 TFQ  CONST_09  C7    C4   C5   C6   180.00   0.0  0
 TFQ  CONST_10  C7    C4   C3   C2   180.00   0.0  0
 TFQ  CONST_11  H3    C3   C2   C1   180.00   0.0  0
 TFQ  CONST_12  H5    C5   C6   C1   180.00   0.0  0
 TFQ  CONST_13  H2    C2   C1   C6   180.00   0.0  0
 TFQ  CONST_14  H6    C6   C1   C2   180.00   0.0  0
 TFQ  CONST_15  HO11  O11  C10  C8   180.00   0.0  0
 TFQ  Var_01    C2    C1   C13  C14   90.04  30.0  2
 TFQ  Var_02    C8    C7   C4   C5    94.56  30.0  2
 TFQ  Var_03    C1    C13  C14  F16   59.26  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TFQ  chir_01  C8  C7  C10  N9  negativ

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
 TFQ  plan-1  C13   0.020
 TFQ  plan-1  C1    0.020
 TFQ  plan-1  C6    0.020
 TFQ  plan-1  C5    0.020
 TFQ  plan-1  C2    0.020
 TFQ  plan-1  C3    0.020
 TFQ  plan-1  C4    0.020
 TFQ  plan-1  C7    0.020
 TFQ  plan-1  H6    0.020
 TFQ  plan-1  H5    0.020
 TFQ  plan-1  H2    0.020
 TFQ  plan-1  H3    0.020
 TFQ  plan-2  C8    0.020
 TFQ  plan-2  C10   0.020
 TFQ  plan-2  O12   0.020
 TFQ  plan-2  O11   0.020
 TFQ  plan-2  HO11  0.020

