# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 03:22:18 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 2,3-difluoro-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(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
 FY2  FY2  '2,3-difluoro-L-tyrosine  '  L-peptide  23  15  .  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_FY2
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
 FY2  N    N  NH2    0  -0.810  -25.9628  -19.7648  -14.9871
 FY2  CA   C  CH1    0  -0.209  -25.1847  -18.5557  -14.7805
 FY2  CB   C  CH2    0  -0.479  -23.9494  -18.8581  -13.9229
 FY2  CG   C  CR6    0  -0.092  -24.3234  -19.4320  -12.5856
 FY2  CD1  C  CR6    0   0.379  -24.2642  -20.7874  -12.3041
 FY2  CE1  C  CR6    0   0.338  -24.6517  -21.3035  -11.0803
 FY2  CZ   C  CR6    0   0.193  -25.1258  -20.4760  -10.0714
 FY2  OH   O  OH1    0  -0.620  -25.4797  -21.0523   -8.9101
 FY2  CE2  C  CR16   0  -0.373  -25.1941  -19.1111  -10.3318
 FY2  CD2  C  CR16   0  -0.286  -24.7984  -18.6138  -11.5630
 FY2  C    C  C      0   0.414  -24.7934  -17.8971  -16.1310
 FY2  O    O  O      0  -0.603  -23.8963  -17.0339  -16.0815
 FY2  F2   F  F      0  -0.305  -23.8035  -21.6567  -13.2137
 FY2  F3   F  F      0  -0.311  -24.5657  -22.6228  -10.8630
 FY2  H    H  HNH2   0   0.332  -26.5838  -19.9211  -14.2042
 FY2  H1   H  HNH2   0   0.335  -26.5444  -19.6267  -15.8032
 FY2  HA   H  HCH1   0   0.202  -25.7617  -17.7824  -14.2424
 FY2  HB1  H  HCH2   0   0.231  -23.2907  -19.5378  -14.4663
 FY2  HB2  H  HCH2   0   0.239  -23.3934  -17.9346  -13.7645
 FY2  HH   H  HOH1   0   0.479  -25.7799  -20.3826   -8.2850
 FY2  HE2  H  HCR6   0   0.280  -25.5520  -18.4355   -9.5640
 FY2  HD2  H  HCR6   0   0.262  -24.8579  -17.5465  -11.7377
 FY2  O1   O  OC    -1  -0.596  -25.4349  -18.2508  -17.1399

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
 FY2  C    O    deloc     1.231  0.020  1.231
 FY2  C    CA   single    1.525  0.021  1.525
 FY2  N    CA   single    1.458  0.019  1.458
 FY2  CA   CB   single    1.530  0.020  1.530
 FY2  CB   CG   single    1.503  0.020  1.503
 FY2  F2   CD1  single    1.340  0.020  1.340
 FY2  CG   CD1  aromatic  1.386  0.020  1.386
 FY2  CG   CD2  aromatic  1.393  0.020  1.393
 FY2  CD1  CE1  aromatic  1.384  0.020  1.384
 FY2  CD2  CE2  aromatic  1.386  0.020  1.386
 FY2  CE1  F3   single    1.340  0.020  1.340
 FY2  CE1  CZ   aromatic  1.388  0.020  1.388
 FY2  CE2  CZ   aromatic  1.391  0.020  1.391
 FY2  CZ   OH   single    1.344  0.020  1.344
 FY2  N    H    single    0.860  0.020  0.860
 FY2  N    H1   single    0.890  0.020  1.040
 FY2  CA   HA   single    0.970  0.020  0.970
 FY2  CB   HB1  single    0.970  0.020  1.090
 FY2  CB   HB2  single    0.970  0.020  1.090
 FY2  OH   HH   single    0.850  0.020  0.980
 FY2  CE2  HE2  single    0.930  0.020  1.080
 FY2  CD2  HD2  single    0.930  0.020  1.080
 FY2  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
 FY2  H1   N    H    107.01  3.000
 FY2  H1   N    CA   108.00  3.000
 FY2  H    N    CA   114.00  3.000
 FY2  HA   CA   C    109.00  3.000
 FY2  HA   CA   CB   109.00  3.000
 FY2  C    CA   CB   110.10  1.900
 FY2  HA   CA   N    110.00  3.000
 FY2  CB   CA   N    110.50  1.700
 FY2  C    CA   N    111.00  2.800
 FY2  HB2  CB   HB1  106.99  3.000
 FY2  HB2  CB   CG   108.74  3.000
 FY2  HB1  CB   CG   110.82  3.000
 FY2  HB2  CB   CA   108.98  3.000
 FY2  HB1  CB   CA   109.30  3.000
 FY2  CG   CB   CA   111.87  3.000
 FY2  CD2  CG   CD1  116.10  3.000
 FY2  CD2  CG   CB   120.92  3.000
 FY2  CD1  CG   CB   122.94  3.000
 FY2  F2   CD1  CE1  117.05  3.000
 FY2  CE1  CD1  CG   122.18  3.000
 FY2  F2   CD1  CG   120.76  3.000
 FY2  F3   CE1  CZ   119.41  3.000
 FY2  CZ   CE1  CD1  121.07  3.000
 FY2  F3   CE1  CD1  119.52  3.000
 FY2  CE2  CZ   OH   124.72  3.000
 FY2  OH   CZ   CE1  117.54  3.000
 FY2  CE2  CZ   CE1  117.75  3.000
 FY2  HH   OH   CZ   110.15  3.000
 FY2  HE2  CE2  CD2  120.01  3.000
 FY2  HE2  CE2  CZ   119.69  3.000
 FY2  CD2  CE2  CZ   120.29  3.000
 FY2  HD2  CD2  CE2  118.77  3.000
 FY2  HD2  CD2  CG   118.63  3.000
 FY2  CE2  CD2  CG   122.61  3.000
 FY2  O1   C    O    126.81  3.000
 FY2  O1   C    CA   116.99  3.000
 FY2  O    C    CA   120.80  1.700

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
 FY2  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 FY2  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 FY2  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 FY2  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 FY2  CONST_05  CD2  CG   CD1  CE1    0.00   0.0  0
 FY2  CONST_06  CD2  CE2  CZ   CE1    0.00   0.0  0
 FY2  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 FY2  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 FY2  CONST_09  F3   CE1  CD1  CG   180.00   0.0  0
 FY2  CONST_10  OH   CZ   CE1  CD1  180.00   0.0  0
 FY2  CONST_11  F2   CD1  CE1  CZ   180.00   0.0  0
 FY2  CONST_12  CD2  CE2  CZ   OH   180.00   0.0  0
 FY2  CONST_13  F3   CE1  CZ   CE2  180.00   0.0  0
 FY2  CONST_14  F2   CD1  CG   CD2  180.00   0.0  0
 FY2  CONST_15  HE2  CE2  CD2  CG   180.00   0.0  0
 FY2  CONST_16  HD2  CD2  CG   CD1  180.00   0.0  0
 FY2  Var_01    CD1  CG   CB   CA   100.22  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
 FY2  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
 FY2  plan-1  CB   0.020
 FY2  plan-1  CG   0.020
 FY2  plan-1  CD1  0.020
 FY2  plan-1  CE1  0.020
 FY2  plan-1  CZ   0.020
 FY2  plan-1  OH   0.020
 FY2  plan-1  CE2  0.020
 FY2  plan-1  CD2  0.020
 FY2  plan-1  F2   0.020
 FY2  plan-1  F3   0.020
 FY2  plan-1  HE2  0.020
 FY2  plan-1  HD2  0.020
 FY2  plan-2  CA   0.020
 FY2  plan-2  C    0.020
 FY2  plan-2  O    0.020
 FY2  plan-2  O1   0.020

