# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 02:16:11 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: 6-fluoro-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2cc(F)ccc12)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
 FT6  FT6  '6-fluoro-L-tryptophan    '  L-peptide  26  16  .  2012-08-28  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_FT6
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
 FT6  N    N  NH2    0  -0.781  16.0021  -22.5082  -2.1923
 FT6  CA   C  CH1    0  -0.224  17.2799  -22.4445  -2.8844
 FT6  C    C  C      0   0.384  17.7579  -21.0169  -3.2734
 FT6  OXT  O  OC    -1  -0.598  16.9395  -20.0854  -3.1543
 FT6  CB   C  CH2    0  -0.506  17.2464  -23.3132  -4.1444
 FT6  CG   C  CR5    0   0.027  17.0256  -24.7751  -3.9219
 FT6  CD2  C  CR56   0   0.015  16.8882  -25.7607  -4.9565
 FT6  CD1  C  CR15   0  -0.082  16.9584  -25.4618  -2.7460
 FT6  NE1  N  NR15   0  -0.696  16.7939  -26.8058  -2.9867
 FT6  CE2  C  CR56   0   0.369  16.7416  -27.0179  -4.3270
 FT6  CZ2  C  CR16   0  -0.466  16.5796  -28.2010  -5.0486
 FT6  CH2  C  CR6    0   0.499  16.5659  -28.0764  -6.4170
 FT6  FAP  F  F      0  -0.327  16.4073  -29.1895  -7.1617
 FT6  CZ3  C  CR16   0  -0.424  16.7079  -26.8588  -7.0860
 FT6  CE3  C  CR16   0  -0.351  16.8697  -25.6983  -6.3531
 FT6  O    O  O      0  -0.616  18.9298  -20.9357  -3.6994
 FT6  H    H  HNH2   0   0.331  16.0710  -21.9556  -1.3457
 FT6  H2   H  HNH2   0   0.321  15.3199  -22.0089  -2.7535
 FT6  HA   H  HCH1   0   0.209  18.0391  -22.8611  -2.2112
 FT6  HB2  H  HCH2   0   0.234  18.1848  -23.1738  -4.6863
 FT6  HB3  H  HCH2   0   0.218  16.4637  -22.9295  -4.8130
 FT6  HD1  H  HCR5   0   0.269  16.9929  -25.0961  -1.7331
 FT6  HE1  H  HNR5   0   0.405  16.7064  -27.5129  -2.2764
 FT6  HZ2  H  HCR6   0   0.275  16.4697  -29.1651  -4.5678
 FT6  HZ3  H  HCR6   0   0.264  16.6916  -26.8337  -8.1677
 FT6  HE3  H  HCR6   0   0.249  16.9803  -24.7521  -6.8684

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
 FT6  N    CA   single    1.458  0.019  1.458
 FT6  N    H    single    0.860  0.020  0.860
 FT6  N    H2   single    0.890  0.020  1.040
 FT6  CA   CB   single    1.530  0.020  1.530
 FT6  CA   C    single    1.525  0.021  1.525
 FT6  CA   HA   single    0.970  0.020  0.970
 FT6  C    OXT  deloc     1.246  0.020  1.246
 FT6  C    O    deloc     1.231  0.020  1.231
 FT6  CB   CG   single    1.495  0.020  1.495
 FT6  CB   HB2  single    0.970  0.020  1.090
 FT6  CB   HB3  single    0.970  0.020  1.090
 FT6  CG   CD2  aromatic  1.435  0.020  1.435
 FT6  CG   CD1  aromatic  1.363  0.020  1.363
 FT6  CD2  CE3  aromatic  1.398  0.020  1.398
 FT6  CD2  CE2  aromatic  1.414  0.020  1.414
 FT6  CD1  NE1  aromatic  1.375  0.020  1.375
 FT6  CD1  HD1  single    0.930  0.020  1.080
 FT6  NE1  CE2  aromatic  1.358  0.020  1.358
 FT6  NE1  HE1  single    0.860  0.020  1.020
 FT6  CE2  CZ2  aromatic  1.395  0.020  1.395
 FT6  CZ2  CH2  aromatic  1.374  0.020  1.374
 FT6  CZ2  HZ2  single    0.930  0.020  1.080
 FT6  CH2  FAP  single    1.349  0.020  1.349
 FT6  CH2  CZ3  aromatic  1.397  0.020  1.397
 FT6  CZ3  CE3  aromatic  1.382  0.020  1.382
 FT6  CZ3  HZ3  single    0.930  0.020  1.080
 FT6  CE3  HE3  single    0.930  0.020  1.080

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
 FT6  H2   N    H    103.85  3.000
 FT6  H2   N    CA   107.81  3.000
 FT6  H    N    CA   114.00  3.000
 FT6  HA   CA   CB   109.00  3.000
 FT6  HA   CA   C    109.00  3.000
 FT6  CB   CA   C    110.10  1.900
 FT6  HA   CA   N    110.00  3.000
 FT6  C    CA   N    111.00  2.800
 FT6  CB   CA   N    110.50  1.700
 FT6  O    C    OXT  126.89  3.000
 FT6  O    C    CA   120.80  1.700
 FT6  OXT  C    CA   117.42  3.000
 FT6  HB3  CB   HB2  105.39  3.000
 FT6  HB3  CB   CG   109.08  3.000
 FT6  HB2  CB   CG   108.99  3.000
 FT6  HB3  CB   CA   108.56  3.000
 FT6  HB2  CB   CA   108.49  3.000
 FT6  CG   CB   CA   115.82  3.000
 FT6  CD1  CG   CD2  105.73  3.000
 FT6  CD1  CG   CB   128.91  3.000
 FT6  CD2  CG   CB   125.32  3.000
 FT6  CE3  CD2  CE2  118.89  3.000
 FT6  CE2  CD2  CG   107.44  3.000
 FT6  CE3  CD2  CG   133.68  3.000
 FT6  HD1  CD1  NE1  120.00  3.000
 FT6  HD1  CD1  CG   129.66  3.000
 FT6  NE1  CD1  CG   110.31  3.000
 FT6  HE1  NE1  CE2  125.71  3.000
 FT6  HE1  NE1  CD1  125.01  3.000
 FT6  CE2  NE1  CD1  109.27  3.000
 FT6  CZ2  CE2  NE1  130.34  3.000
 FT6  CZ2  CE2  CD2  122.40  3.000
 FT6  NE1  CE2  CD2  107.25  3.000
 FT6  HZ2  CZ2  CH2  121.46  3.000
 FT6  HZ2  CZ2  CE2  122.48  3.000
 FT6  CH2  CZ2  CE2  116.06  3.000
 FT6  CZ3  CH2  FAP  117.84  3.000
 FT6  CZ3  CH2  CZ2  123.72  3.000
 FT6  FAP  CH2  CZ2  118.44  3.000
 FT6  HZ3  CZ3  CE3  120.82  3.000
 FT6  HZ3  CZ3  CH2  119.84  3.000
 FT6  CE3  CZ3  CH2  119.34  3.000
 FT6  HE3  CE3  CZ3  119.55  3.000
 FT6  HE3  CE3  CD2  120.85  3.000
 FT6  CZ3  CE3  CD2  119.60  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
 FT6  CONST_01  CZ3  CE3  CD2  CG   180.00   0.0  0
 FT6  CONST_02  NE1  CE2  CD2  CG     0.00   0.0  0
 FT6  CONST_03  CZ2  CE2  CD2  CG   180.00   0.0  0
 FT6  CONST_04  CE2  NE1  CD1  CG     0.00   0.0  0
 FT6  CONST_05  NE1  CD1  CG   CD2    0.00   0.0  0
 FT6  CONST_06  CH2  CZ3  CE3  CD2    0.00   0.0  0
 FT6  CONST_07  CD1  NE1  CE2  CD2    0.00   0.0  0
 FT6  CONST_08  CH2  CZ2  CE2  CD2    0.00   0.0  0
 FT6  CONST_09  CE3  CD2  CG   CD1  180.00   0.0  0
 FT6  CONST_10  CE2  CD2  CG   CD1    0.00   0.0  0
 FT6  CONST_11  CZ2  CE2  NE1  CD1  180.00   0.0  0
 FT6  CONST_12  CE3  CD2  CE2  NE1  180.00   0.0  0
 FT6  CONST_13  CH2  CZ2  CE2  NE1  180.00   0.0  0
 FT6  CONST_14  CZ3  CE3  CD2  CE2    0.00   0.0  0
 FT6  CONST_15  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 FT6  CONST_16  CE3  CD2  CE2  CZ2    0.00   0.0  0
 FT6  CONST_17  CE3  CZ3  CH2  CZ2    0.00   0.0  0
 FT6  CONST_18  CE3  CD2  CG   CB     0.00   0.0  0
 FT6  CONST_19  CE2  CD2  CG   CB   180.00   0.0  0
 FT6  CONST_20  NE1  CD1  CG   CB   180.00   0.0  0
 FT6  CONST_21  FAP  CH2  CZ2  CE2  180.00   0.0  0
 FT6  CONST_22  CE3  CZ3  CH2  FAP  180.00   0.0  0
 FT6  CONST_23  HE3  CE3  CD2  CG     0.00   0.0  0
 FT6  CONST_24  HE1  NE1  CD1  CG   180.00   0.0  0
 FT6  CONST_25  HD1  CD1  CG   CD2  180.00   0.0  0
 FT6  CONST_26  HZ3  CZ3  CE3  CD2  180.00   0.0  0
 FT6  CONST_27  HZ2  CZ2  CE2  CD2  180.00   0.0  0
 FT6  Var_01    CD2  CG   CB   CA   176.53  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
 FT6  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
 FT6  plan-1  CB   0.020
 FT6  plan-1  CG   0.020
 FT6  plan-1  CD2  0.020
 FT6  plan-1  CD1  0.020
 FT6  plan-1  NE1  0.020
 FT6  plan-1  CE2  0.020
 FT6  plan-1  CZ2  0.020
 FT6  plan-1  CH2  0.020
 FT6  plan-1  FAP  0.020
 FT6  plan-1  CZ3  0.020
 FT6  plan-1  CE3  0.020
 FT6  plan-1  HD1  0.020
 FT6  plan-1  HE1  0.020
 FT6  plan-1  HZ2  0.020
 FT6  plan-1  HZ3  0.020
 FT6  plan-1  HE3  0.020
 FT6  plan-2  CA   0.020
 FT6  plan-2  C    0.020
 FT6  plan-2  OXT  0.020
 FT6  plan-2  O    0.020

