# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:35:16 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: 6-(formylamino)-7-hydroxy-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2c(O)c(NC=O)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
 1TQ  1TQ  6-(formylamino)-7-hydroxy-L-tryptophan  L-peptide  31  19  .  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_1TQ
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
 1TQ  N    N  NH2    0  -0.785  2.9176  -6.4343  47.0323
 1TQ  CA   C  CH1    0  -0.220  3.7696  -5.8922  48.0795
 1TQ  C    C  C      0   0.389  3.0431  -5.1459  49.2311
 1TQ  O    O  O      0  -0.600  1.8040  -5.0378  49.1588
 1TQ  CB   C  CH2    0  -0.502  4.8439  -4.9838  47.4612
 1TQ  CG   C  CR5    0  -0.002  4.2793  -3.7823  46.7731
 1TQ  CD1  C  CR15   0  -0.077  3.9089  -2.5994  47.3482
 1TQ  CD2  C  CR56   0  -0.002  3.9778  -3.6506  45.3771
 1TQ  NE1  N  NR15   0  -0.690  3.3970  -1.7494  46.4036
 1TQ  CE2  C  CR56   0   0.314  3.4290  -2.3660  45.1883
 1TQ  CE3  C  CR16   0  -0.379  4.1400  -4.4821  44.2648
 1TQ  CZ2  C  CR6    0   0.209  3.0249  -1.9096  43.9344
 1TQ  CZ3  C  CR16   0  -0.339  3.7635  -4.0349  43.0167
 1TQ  CH2  C  CR6    0   0.262  3.1951  -2.7548  42.8412
 1TQ  OXT  O  OC    -1  -0.618  3.7790  -4.7177  50.1469
 1TQ  O2   O  OH1    0  -0.650  2.5153  -0.6607  43.7364
 1TQ  CH3  C  C1     0   0.236  2.8126  -2.8237  40.3784
 1TQ  N2   N  NH1    0  -0.693  2.7735  -2.2568  41.5994
 1TQ  O1   O  O      0  -0.467  3.2429  -3.9238  40.0887
 1TQ  H    H  HNH2   0   0.330  2.2228  -7.0322  47.4634
 1TQ  H2   H  HNH2   0   0.329  2.3762  -5.6725  46.6389
 1TQ  HA   H  HCH1   0   0.214  4.3022  -6.7374  48.5338
 1TQ  HB2  H  HCH2   0   0.224  5.4319  -5.5670  46.7475
 1TQ  HB3  H  HCH2   0   0.232  5.5291  -4.6758  48.2506
 1TQ  HD1  H  HCR5   0   0.270  3.9723  -2.2915  48.3801
 1TQ  HE1  H  HNR5   0   0.405  3.0851  -0.8106  46.5878
 1TQ  HE3  H  HCR6   0   0.238  4.5606  -5.4738  44.3735
 1TQ  HZ3  H  HCR6   0   0.270  3.8936  -4.6781  42.1622
 1TQ  HO2  H  HOH1   0   0.477  1.7990  -0.4814  44.3578
 1TQ  HH3  H  H      0   0.210  2.3887  -2.1433  39.6251
 1TQ  HN2  H  HNH1   0   0.413  2.3686  -1.3324  41.6268

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
 1TQ  N    CA   single    1.458  0.019  1.458
 1TQ  N    H    single    0.860  0.020  0.860
 1TQ  N    H2   single    0.890  0.020  1.040
 1TQ  CA   CB   single    1.530  0.020  1.530
 1TQ  CA   C    single    1.525  0.021  1.525
 1TQ  CA   HA   single    0.970  0.020  0.970
 1TQ  C    O    deloc     1.231  0.020  1.231
 1TQ  C    OXT  deloc     1.250  0.020  1.250
 1TQ  CB   CG   single    1.495  0.020  1.495
 1TQ  CB   HB2  single    0.970  0.020  1.090
 1TQ  CB   HB3  single    0.970  0.020  1.090
 1TQ  CG   CD2  aromatic  1.434  0.020  1.434
 1TQ  CG   CD1  aromatic  1.366  0.020  1.366
 1TQ  CD1  NE1  aromatic  1.370  0.020  1.370
 1TQ  CD1  HD1  single    0.930  0.020  1.080
 1TQ  CD2  CE3  aromatic  1.398  0.020  1.398
 1TQ  CD2  CE2  aromatic  1.410  0.020  1.410
 1TQ  NE1  CE2  aromatic  1.363  0.020  1.363
 1TQ  NE1  HE1  single    0.860  0.020  1.020
 1TQ  CE2  CZ2  aromatic  1.394  0.020  1.394
 1TQ  CE3  CZ3  aromatic  1.378  0.020  1.378
 1TQ  CE3  HE3  single    0.930  0.020  1.080
 1TQ  CZ2  CH2  aromatic  1.392  0.020  1.392
 1TQ  CZ2  O2   single    1.363  0.020  1.363
 1TQ  CZ3  CH2  aromatic  1.412  0.020  1.412
 1TQ  CZ3  HZ3  single    0.930  0.020  1.080
 1TQ  CH2  N2   single    1.403  0.020  1.403
 1TQ  O2   HO2  single    0.850  0.020  0.980
 1TQ  CH3  O1   double    1.216  0.020  1.216
 1TQ  CH3  N2   single    1.347  0.020  1.347
 1TQ  CH3  HH3  single    0.930  0.020  1.080
 1TQ  N2   HN2  single    0.860  0.020  1.020

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
 1TQ  H2   N    H    104.02  3.000
 1TQ  H2   N    CA   108.18  3.000
 1TQ  H    N    CA   114.00  3.000
 1TQ  HA   CA   CB   109.00  3.000
 1TQ  HA   CA   C    109.00  3.000
 1TQ  CB   CA   C    110.10  1.900
 1TQ  HA   CA   N    110.00  3.000
 1TQ  C    CA   N    111.00  2.800
 1TQ  CB   CA   N    110.50  1.700
 1TQ  OXT  C    O    126.73  3.000
 1TQ  OXT  C    CA   115.62  3.000
 1TQ  O    C    CA   120.80  1.700
 1TQ  HB3  CB   HB2  106.59  3.000
 1TQ  HB3  CB   CG   110.10  3.000
 1TQ  HB2  CB   CG   109.35  3.000
 1TQ  HB3  CB   CA   108.37  3.000
 1TQ  HB2  CB   CA   108.87  3.000
 1TQ  CG   CB   CA   113.34  3.000
 1TQ  CD2  CG   CD1  105.86  3.000
 1TQ  CD1  CG   CB   127.18  3.000
 1TQ  CD2  CG   CB   126.94  3.000
 1TQ  HD1  CD1  NE1  120.29  3.000
 1TQ  HD1  CD1  CG   129.33  3.000
 1TQ  NE1  CD1  CG   110.37  3.000
 1TQ  CE3  CD2  CE2  118.72  3.000
 1TQ  CE2  CD2  CG   107.21  3.000
 1TQ  CE3  CD2  CG   134.06  3.000
 1TQ  HE1  NE1  CE2  126.33  3.000
 1TQ  HE1  NE1  CD1  124.64  3.000
 1TQ  CE2  NE1  CD1  108.99  3.000
 1TQ  CZ2  CE2  NE1  130.31  3.000
 1TQ  CZ2  CE2  CD2  122.11  3.000
 1TQ  NE1  CE2  CD2  107.57  3.000
 1TQ  HE3  CE3  CZ3  119.62  3.000
 1TQ  HE3  CE3  CD2  120.66  3.000
 1TQ  CZ3  CE3  CD2  119.72  3.000
 1TQ  O2   CZ2  CH2  119.19  3.000
 1TQ  O2   CZ2  CE2  122.60  3.000
 1TQ  CH2  CZ2  CE2  118.16  3.000
 1TQ  HZ3  CZ3  CH2  119.43  3.000
 1TQ  HZ3  CZ3  CE3  119.44  3.000
 1TQ  CH2  CZ3  CE3  121.12  3.000
 1TQ  N2   CH2  CZ3  123.58  3.000
 1TQ  N2   CH2  CZ2  116.28  3.000
 1TQ  CZ3  CH2  CZ2  120.14  3.000
 1TQ  HO2  O2   CZ2  110.74  3.000
 1TQ  HH3  CH3  O1   122.19  3.000
 1TQ  HH3  CH3  N2   110.44  3.000
 1TQ  O1   CH3  N2   127.37  3.000
 1TQ  HN2  N2   CH3  114.94  3.000
 1TQ  HN2  N2   CH2  114.94  3.000
 1TQ  CH3  N2   CH2  130.12  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
 1TQ  CONST_01  CZ3  CE3  CD2  CG   180.00   0.0  0
 1TQ  CONST_02  NE1  CE2  CD2  CG     0.00   0.0  0
 1TQ  CONST_03  CZ2  CE2  CD2  CG   180.00   0.0  0
 1TQ  CONST_04  CE2  NE1  CD1  CG     0.00   0.0  0
 1TQ  CONST_05  CE3  CD2  CG   CD1  180.00   0.0  0
 1TQ  CONST_06  CE2  CD2  CG   CD1    0.00   0.0  0
 1TQ  CONST_07  CD2  CE2  NE1  CD1    0.00   0.0  0
 1TQ  CONST_08  CZ2  CE2  NE1  CD1  180.00   0.0  0
 1TQ  CONST_09  NE1  CD1  CG   CD2    0.00   0.0  0
 1TQ  CONST_10  CH2  CZ3  CE3  CD2    0.00   0.0  0
 1TQ  CONST_11  CH2  CZ2  CE2  CD2    0.00   0.0  0
 1TQ  CONST_12  CE3  CD2  CE2  NE1  180.00   0.0  0
 1TQ  CONST_13  CH2  CZ2  CE2  NE1  180.00   0.0  0
 1TQ  CONST_14  CZ3  CE3  CD2  CE2    0.00   0.0  0
 1TQ  CONST_15  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 1TQ  CONST_16  CZ2  CE2  CD2  CE3    0.00   0.0  0
 1TQ  CONST_17  CZ2  CH2  CZ3  CE3    0.00   0.0  0
 1TQ  CONST_18  CE3  CD2  CG   CB     0.00   0.0  0
 1TQ  CONST_19  CE2  CD2  CG   CB   180.00   0.0  0
 1TQ  CONST_20  NE1  CD1  CG   CB   180.00   0.0  0
 1TQ  CONST_21  O2   CZ2  CE2  CD2  180.00   0.0  0
 1TQ  CONST_22  O2   CZ2  CE2  NE1    0.00   0.0  0
 1TQ  CONST_23  N2   CH2  CZ2  CE2  180.00   0.0  0
 1TQ  CONST_24  N2   CH2  CZ3  CE3  180.00   0.0  0
 1TQ  CONST_25  O2   CZ2  CH2  CZ3  180.00   0.0  0
 1TQ  CONST_26  HE3  CE3  CD2  CG     0.00   0.0  0
 1TQ  CONST_27  HE1  NE1  CD1  CG   180.00   0.0  0
 1TQ  CONST_28  HD1  CD1  CG   CD2  180.00   0.0  0
 1TQ  CONST_29  HZ3  CZ3  CE3  CD2  180.00   0.0  0
 1TQ  CONST_30  CH3  N2   CH2  CZ2  180.00   0.0  0
 1TQ  CONST_31  CH3  N2   CH2  CZ3    0.00   0.0  0
 1TQ  CONST_32  HN2  N2   CH2  CZ2    0.00   0.0  0
 1TQ  CONST_33  O1   CH3  N2   CH2    0.00   0.0  0
 1TQ  CONST_34  HH3  CH3  N2   CH2  180.00   0.0  0
 1TQ  Var_01    CD2  CG   CB   CA   -94.76  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
 1TQ  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
 1TQ  plan-1  CB   0.020
 1TQ  plan-1  CG   0.020
 1TQ  plan-1  CD1  0.020
 1TQ  plan-1  CD2  0.020
 1TQ  plan-1  NE1  0.020
 1TQ  plan-1  CE2  0.020
 1TQ  plan-1  CE3  0.020
 1TQ  plan-1  CZ2  0.020
 1TQ  plan-1  CZ3  0.020
 1TQ  plan-1  CH2  0.020
 1TQ  plan-1  O2   0.020
 1TQ  plan-1  N2   0.020
 1TQ  plan-1  HD1  0.020
 1TQ  plan-1  HE1  0.020
 1TQ  plan-1  HE3  0.020
 1TQ  plan-1  HZ3  0.020
 1TQ  plan-2  CH2  0.020
 1TQ  plan-2  CH3  0.020
 1TQ  plan-2  N2   0.020
 1TQ  plan-2  O1   0.020
 1TQ  plan-2  HH3  0.020
 1TQ  plan-2  HN2  0.020
 1TQ  plan-3  CA   0.020
 1TQ  plan-3  C    0.020
 1TQ  plan-3  O    0.020
 1TQ  plan-3  OXT  0.020

