# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:20:59 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 2,3,6-trifluoro-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c(F)cc(O)c(F)c1F)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
 51T  51T  2,3,6-trifluoro-L-tyrosine  L-peptide  23  16  .  2019-03-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_51T
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
 51T  N    N  NH2    0  -0.811  26.4934  19.7561  -14.9642
 51T  CA   C  CH1    0  -0.209  25.8415  18.5075  -14.6088
 51T  C    C  C      0   0.413  25.5367  17.6469  -15.8661
 51T  O    O  O      0  -0.602  24.7643  16.6841  -15.6970
 51T  CB   C  CH2    0  -0.465  24.5615  18.7838  -13.8083
 51T  CG   C  CR6    0  -0.298  24.8266  19.5730  -12.5581
 51T  CD1  C  CR6    0   0.422  25.2624  18.9603  -11.3926
 51T  CD2  C  CR6    0   0.537  24.6905  20.9521  -12.4680
 51T  CE1  C  CR6    0   0.294  25.5292  19.6540  -10.2284
 51T  CE2  C  CR16   0  -0.526  24.9497  21.6861  -11.3278
 51T  CZ   C  CR6    0   0.248  25.3797  21.0341  -10.1781
 51T  OH   O  OH1    0  -0.620  25.6274  21.7599   -9.0784
 51T  F2   F  F      0  -0.300  25.4323  17.6343  -11.3717
 51T  F3   F  F      0  -0.313  25.9301  18.9868   -9.1333
 51T  F6   F  F      0  -0.306  24.2621  21.6264  -13.5436
 51T  H1   H  HNH2   0   0.333  27.1335  20.0407  -14.2355
 51T  H2   H  HNH2   0   0.336  27.0429  19.5926  -15.7978
 51T  H4   H  HCH1   0   0.208  26.4876  17.8752  -13.9778
 51T  H6   H  HCH2   0   0.238  23.8557  19.3266  -14.4388
 51T  H7   H  HCH2   0   0.242  24.0847  17.8393  -13.5512
 51T  H8   H  HCR6   0   0.294  24.8176  22.7604  -11.3238
 51T  H9   H  HOH1   0   0.479  25.9054  21.2059   -8.3391
 51T  O1   O  OC    -1  -0.594  26.1182  17.9630  -16.9225

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
 51T  C    O    deloc     1.231  0.020  1.231
 51T  C    CA   single    1.525  0.021  1.525
 51T  N    CA   single    1.458  0.019  1.458
 51T  CA   CB   single    1.530  0.020  1.530
 51T  CB   CG   single    1.502  0.020  1.502
 51T  F6   CD2  single    1.340  0.020  1.340
 51T  CG   CD2  aromatic  1.389  0.020  1.389
 51T  CG   CD1  aromatic  1.387  0.020  1.387
 51T  CD2  CE2  aromatic  1.381  0.020  1.381
 51T  F2   CD1  single    1.337  0.020  1.337
 51T  CD1  CE1  aromatic  1.381  0.020  1.381
 51T  CE2  CZ   aromatic  1.390  0.020  1.390
 51T  CE1  CZ   aromatic  1.389  0.020  1.389
 51T  CE1  F3   single    1.344  0.020  1.344
 51T  CZ   OH   single    1.341  0.020  1.341
 51T  N    H1   single    0.890  0.020  1.040
 51T  N    H2   single    0.890  0.020  1.040
 51T  CA   H4   single    0.970  0.020  1.090
 51T  CB   H6   single    0.970  0.020  1.090
 51T  CB   H7   single    0.970  0.020  1.090
 51T  CE2  H8   single    0.930  0.020  1.080
 51T  OH   H9   single    0.850  0.020  0.980
 51T  C    O1   deloc     1.247  0.020  1.247

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
 51T  H2   N    H1   107.19  3.000
 51T  H2   N    CA   107.84  3.000
 51T  H1   N    CA   110.47  3.000
 51T  H4   CA   CB   107.06  3.000
 51T  H4   CA   C    105.10  3.000
 51T  CB   CA   C    110.10  1.900
 51T  H4   CA   N    111.71  3.000
 51T  CB   CA   N    110.50  1.700
 51T  C    CA   N    111.00  2.800
 51T  O1   C    O    126.88  3.000
 51T  O1   C    CA   116.98  3.000
 51T  O    C    CA   120.80  1.700
 51T  H7   CB   H6   106.54  3.000
 51T  H7   CB   CG   109.67  3.000
 51T  H6   CB   CG   109.50  3.000
 51T  H7   CB   CA   109.41  3.000
 51T  H6   CB   CA   109.12  3.000
 51T  CG   CB   CA   112.43  3.000
 51T  CD2  CG   CD1  114.51  3.000
 51T  CD1  CG   CB   121.52  3.000
 51T  CD2  CG   CB   123.95  3.000
 51T  F2   CD1  CE1  117.41  3.000
 51T  CE1  CD1  CG   123.17  3.000
 51T  F2   CD1  CG   119.41  3.000
 51T  F6   CD2  CE2  117.09  3.000
 51T  CE2  CD2  CG   124.28  3.000
 51T  F6   CD2  CG   118.62  3.000
 51T  F3   CE1  CZ   119.73  3.000
 51T  F3   CE1  CD1  119.68  3.000
 51T  CZ   CE1  CD1  120.58  3.000
 51T  H8   CE2  CZ   120.02  3.000
 51T  H8   CE2  CD2  120.52  3.000
 51T  CZ   CE2  CD2  119.46  3.000
 51T  OH   CZ   CE2  118.79  3.000
 51T  OH   CZ   CE1  123.21  3.000
 51T  CE2  CZ   CE1  117.99  3.000
 51T  H9   OH   CZ   111.77  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
 51T  CONST_01  CZ   CE2  CD2  CG     0.00   0.0  0
 51T  CONST_02  CZ   CE1  CD1  CG     0.00   0.0  0
 51T  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 51T  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 51T  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 51T  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 51T  CONST_07  CE2  CD2  CG   CB   180.00   0.0  0
 51T  CONST_08  CE1  CD1  CG   CB   180.00   0.0  0
 51T  CONST_09  F3   CE1  CD1  CG   180.00   0.0  0
 51T  CONST_10  F6   CD2  CG   CD1  180.00   0.0  0
 51T  CONST_11  OH   CZ   CE1  CD1  180.00   0.0  0
 51T  CONST_12  F2   CD1  CG   CD2  180.00   0.0  0
 51T  CONST_13  OH   CZ   CE2  CD2  180.00   0.0  0
 51T  CONST_14  F3   CE1  CZ   CE2  180.00   0.0  0
 51T  CONST_15  F6   CD2  CE2  CZ   180.00   0.0  0
 51T  CONST_16  F2   CD1  CE1  CZ   180.00   0.0  0
 51T  CONST_17  H8   CE2  CD2  CG   180.00   0.0  0
 51T  Var_01    CD2  CG   CB   CA    96.08  30.0  2

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
 51T  chir_01  CA  C  N  CB  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
 51T  plan-1  CB   0.020
 51T  plan-1  CG   0.020
 51T  plan-1  CD1  0.020
 51T  plan-1  CD2  0.020
 51T  plan-1  CE1  0.020
 51T  plan-1  CE2  0.020
 51T  plan-1  CZ   0.020
 51T  plan-1  OH   0.020
 51T  plan-1  F2   0.020
 51T  plan-1  F3   0.020
 51T  plan-1  F6   0.020
 51T  plan-1  H8   0.020
 51T  plan-2  CA   0.020
 51T  plan-2  C    0.020
 51T  plan-2  O    0.020
 51T  plan-2  O1   0.020

