# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 00:33:33 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: 5-fluoro-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2ccc(F)cc12)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
 FTR  FTR  '5-fluoro-L-tryptophan    '  L-peptide  26  16  .  2016-04-22  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_FTR
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
 FTR  N    N  NH2    0  -0.805  14.5042  21.9030  35.4238
 FTR  CA   C  CH1    0  -0.216  15.5236  22.6221  36.1697
 FTR  CB   C  CH2    0  -0.510  16.8861  22.4329  35.4907
 FTR  CG   C  CR5    0   0.016  17.2842  20.9970  35.4009
 FTR  CD2  C  CR56   0   0.040  17.7049  20.1584  36.4822
 FTR  CE2  C  CR56   0   0.346  17.9205  18.8642  35.9558
 FTR  CE3  C  CR16   0  -0.543  17.9230  20.3915  37.8465
 FTR  CD1  C  CR15   0  -0.086  17.2610  20.1910  34.2960
 FTR  NE1  N  NR15   0  -0.687  17.6428  18.9192  34.6215
 FTR  CZ2  C  CR16   0  -0.285  18.3438  17.8038  36.7537
 FTR  CZ3  C  CR6    0   0.523  18.3397  19.3299  38.6104
 FTR  F    F  F      0  -0.331  18.5568  19.5219  39.9296
 FTR  CH2  C  CR16   0  -0.438  18.5530  18.0479  38.0978
 FTR  C    C  C      0   0.412  15.1491  24.1186  36.3291
 FTR  O    O  O      0  -0.600  13.9542  24.4248  36.1431
 FTR  OXT  O  OC    -1  -0.606  16.0677  24.8859  36.6783
 FTR  H    H  HNH2   0   0.331  13.5968  22.2182  35.7379
 FTR  H2   H  HNH2   0   0.330  14.5635  20.9135  35.6243
 FTR  HA   H  HCH1   0   0.196  15.6262  22.2418  37.2024
 FTR  HB2  H  HCH2   0   0.220  16.8430  22.8630  34.4860
 FTR  HB3  H  HCH2   0   0.221  17.6391  22.9959  36.0452
 FTR  HE3  H  HCR6   0   0.259  17.7710  21.3687  38.2877
 FTR  HD1  H  HCR5   0   0.276  16.9959  20.4388  33.2798
 FTR  HE1  H  HNR5   0   0.405  17.7110  18.1506  33.9761
 FTR  HZ2  H  HCR6   0   0.266  18.5052  16.8156  36.3425
 FTR  HH2  H  HCR6   0   0.267  18.8798  17.2539  38.7565

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
 FTR  N    CA   single    1.458  0.019  1.458
 FTR  N    H    single    0.860  0.020  0.860
 FTR  N    H2   single    0.890  0.020  1.040
 FTR  CA   CB   single    1.530  0.020  1.530
 FTR  CA   C    single    1.525  0.021  1.525
 FTR  CA   HA   single    0.970  0.020  0.970
 FTR  CB   CG   single    1.493  0.020  1.493
 FTR  CB   HB2  single    0.970  0.020  1.090
 FTR  CB   HB3  single    0.970  0.020  1.090
 FTR  CG   CD2  aromatic  1.432  0.020  1.432
 FTR  CG   CD1  aromatic  1.368  0.020  1.368
 FTR  CD2  CE2  aromatic  1.414  0.020  1.414
 FTR  CD2  CE3  aromatic  1.401  0.020  1.401
 FTR  CE2  NE1  aromatic  1.364  0.020  1.364
 FTR  CE2  CZ2  aromatic  1.393  0.020  1.393
 FTR  CE3  CZ3  aromatic  1.373  0.020  1.373
 FTR  CE3  HE3  single    0.930  0.020  1.080
 FTR  CD1  NE1  aromatic  1.367  0.020  1.367
 FTR  CD1  HD1  single    0.930  0.020  1.080
 FTR  NE1  HE1  single    0.860  0.020  1.020
 FTR  CZ2  CH2  aromatic  1.382  0.020  1.382
 FTR  CZ2  HZ2  single    0.930  0.020  1.080
 FTR  CZ3  F    single    1.351  0.020  1.351
 FTR  CZ3  CH2  aromatic  1.397  0.020  1.397
 FTR  CH2  HH2  single    0.930  0.020  1.080
 FTR  C    O    deloc     1.231  0.020  1.231
 FTR  C    OXT  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
 FTR  H2   N    H    107.23  3.000
 FTR  H2   N    CA   109.95  3.000
 FTR  H    N    CA   114.00  3.000
 FTR  HA   CA   C    109.00  3.000
 FTR  HA   CA   CB   109.00  3.000
 FTR  C    CA   CB   110.10  1.900
 FTR  HA   CA   N    110.00  3.000
 FTR  C    CA   N    111.00  2.800
 FTR  CB   CA   N    110.50  1.700
 FTR  HB3  CB   HB2  106.92  3.000
 FTR  HB3  CB   CG   110.04  3.000
 FTR  HB2  CB   CG   109.48  3.000
 FTR  HB3  CB   CA   108.92  3.000
 FTR  HB2  CB   CA   108.85  3.000
 FTR  CG   CB   CA   112.47  3.000
 FTR  CD1  CG   CD2  105.66  3.000
 FTR  CD1  CG   CB   127.65  3.000
 FTR  CD2  CG   CB   126.61  3.000
 FTR  CE3  CD2  CE2  119.42  3.000
 FTR  CE3  CD2  CG   133.14  3.000
 FTR  CE2  CD2  CG   107.45  3.000
 FTR  CZ2  CE2  NE1  130.77  3.000
 FTR  CZ2  CE2  CD2  122.00  3.000
 FTR  NE1  CE2  CD2  107.23  3.000
 FTR  HE3  CE3  CZ3  120.92  3.000
 FTR  HE3  CE3  CD2  121.66  3.000
 FTR  CZ3  CE3  CD2  117.42  3.000
 FTR  HD1  CD1  NE1  120.42  3.000
 FTR  HD1  CD1  CG   129.02  3.000
 FTR  NE1  CD1  CG   110.55  3.000
 FTR  HE1  NE1  CD1  125.24  3.000
 FTR  HE1  NE1  CE2  125.66  3.000
 FTR  CD1  NE1  CE2  109.10  3.000
 FTR  HZ2  CZ2  CH2  120.53  3.000
 FTR  HZ2  CZ2  CE2  121.52  3.000
 FTR  CH2  CZ2  CE2  117.95  3.000
 FTR  CH2  CZ3  F    117.66  3.000
 FTR  CH2  CZ3  CE3  123.50  3.000
 FTR  F    CZ3  CE3  118.84  3.000
 FTR  HH2  CH2  CZ3  119.74  3.000
 FTR  HH2  CH2  CZ2  120.54  3.000
 FTR  CZ3  CH2  CZ2  119.72  3.000
 FTR  OXT  C    O    126.62  3.000
 FTR  OXT  C    CA   116.41  3.000
 FTR  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
 FTR  CONST_01  NE1  CE2  CD2  CG     0.00   0.0  0
 FTR  CONST_02  CZ2  CE2  CD2  CG   180.00   0.0  0
 FTR  CONST_03  CZ3  CE3  CD2  CG   180.00   0.0  0
 FTR  CONST_04  CE2  NE1  CD1  CG     0.00   0.0  0
 FTR  CONST_05  NE1  CD1  CG   CD2    0.00   0.0  0
 FTR  CONST_06  CD1  NE1  CE2  CD2    0.00   0.0  0
 FTR  CONST_07  CH2  CZ2  CE2  CD2    0.00   0.0  0
 FTR  CONST_08  CH2  CZ3  CE3  CD2    0.00   0.0  0
 FTR  CONST_09  CD1  CG   CD2  CE2    0.00   0.0  0
 FTR  CONST_10  CZ3  CE3  CD2  CE2    0.00   0.0  0
 FTR  CONST_11  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 FTR  CONST_12  CD1  CG   CD2  CE3  180.00   0.0  0
 FTR  CONST_13  NE1  CE2  CD2  CE3  180.00   0.0  0
 FTR  CONST_14  CZ2  CE2  CD2  CE3    0.00   0.0  0
 FTR  CONST_15  CZ2  CH2  CZ3  CE3    0.00   0.0  0
 FTR  CONST_16  CZ2  CE2  NE1  CD1  180.00   0.0  0
 FTR  CONST_17  CH2  CZ2  CE2  NE1  180.00   0.0  0
 FTR  CONST_18  CE2  CD2  CG   CB   180.00   0.0  0
 FTR  CONST_19  CE3  CD2  CG   CB     0.00   0.0  0
 FTR  CONST_20  NE1  CD1  CG   CB   180.00   0.0  0
 FTR  CONST_21  F    CZ3  CE3  CD2  180.00   0.0  0
 FTR  CONST_22  F    CZ3  CH2  CZ2  180.00   0.0  0
 FTR  CONST_23  HE3  CE3  CD2  CG     0.00   0.0  0
 FTR  CONST_24  HE1  NE1  CD1  CG   180.00   0.0  0
 FTR  CONST_25  HD1  CD1  CG   CD2  180.00   0.0  0
 FTR  CONST_26  HZ2  CZ2  CE2  CD2  180.00   0.0  0
 FTR  CONST_27  HH2  CH2  CZ2  CE2  180.00   0.0  0
 FTR  Var_01    CD2  CG   CB   CA   -72.02  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
 FTR  chir_01  CA  N  CB  C  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
 FTR  plan-1  CB   0.020
 FTR  plan-1  CG   0.020
 FTR  plan-1  CD2  0.020
 FTR  plan-1  CE2  0.020
 FTR  plan-1  CE3  0.020
 FTR  plan-1  CD1  0.020
 FTR  plan-1  NE1  0.020
 FTR  plan-1  CZ2  0.020
 FTR  plan-1  CZ3  0.020
 FTR  plan-1  F    0.020
 FTR  plan-1  CH2  0.020
 FTR  plan-1  HE3  0.020
 FTR  plan-1  HD1  0.020
 FTR  plan-1  HE1  0.020
 FTR  plan-1  HZ2  0.020
 FTR  plan-1  HH2  0.020
 FTR  plan-2  CA   0.020
 FTR  plan-2  C    0.020
 FTR  plan-2  O    0.020
 FTR  plan-2  OXT  0.020

