# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:10:43 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: 5-hydroxy-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2ccc(O)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
 4PQ  4PQ  '5-hydroxy-L-tryptophan   '  L-peptide  27  16  .  2017-07-04  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_4PQ
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
 4PQ  N    N  NH2    0  -0.785  8.4989   5.8363  83.6956
 4PQ  CA   C  CH1    0  -0.222  7.3206   6.2025  84.4675
 4PQ  CB   C  CH2    0  -0.500  6.1216   5.3528  84.0231
 4PQ  CG   C  CR5    0  -0.019  6.2659   3.8925  84.3146
 4PQ  CD1  C  CR15   0  -0.070  5.9023   3.2472  85.4668
 4PQ  NE1  N  NR15   0  -0.688  6.1916   1.9164  85.3818
 4PQ  CE2  C  CR56   0   0.329  6.7523   1.6589  84.1615
 4PQ  CZ2  C  CR16   0  -0.289  7.2037   0.4702  83.5974
 4PQ  CH2  C  CR16   0  -0.408  7.7278   0.5154  82.3196
 4PQ  CZ3  C  CR6    0   0.356  7.8039   1.7271  81.6063
 4PQ  CE3  C  CR16   0  -0.470  7.3577   2.9092  82.1675
 4PQ  CD2  C  CR56   0   0.032  6.8201   2.8831  83.4609
 4PQ  C    C  C      0   0.389  7.4764   6.1555  86.0118
 4PQ  OXT  O  OC    -1  -0.601  8.5841   5.8157  86.4704
 4PQ  O    O  O      0  -0.618  6.4640   6.4819  86.6687
 4PQ  OAD  O  OH1    0  -0.647  8.3200   1.7745  80.3508
 4PQ  H1   H  HNH2   0   0.329  9.2817   6.3876  84.0265
 4PQ  H2   H  HNH2   0   0.330  8.7519   4.8834  83.9340
 4PQ  H4   H  HCH1   0   0.212  7.0763   7.2408  84.2074
 4PQ  H5   H  HCH2   0   0.221  5.9728   5.4950  82.9489
 4PQ  H6   H  HCH2   0   0.230  5.2275   5.7378  84.5130
 4PQ  H7   H  HCR5   0   0.269  5.4483   3.6543  86.3567
 4PQ  H8   H  HNR5   0   0.402  6.0061   1.2359  86.0988
 4PQ  H9   H  HCR6   0   0.258  7.1485  -0.4679  84.1352
 4PQ  H10  H  HCR6   0   0.259  8.0851  -0.3997  81.8602
 4PQ  H11  H  HCR6   0   0.238  7.4314   3.8376  81.6138
 4PQ  H13  H  HOH1   0   0.465  8.5901   0.8940  80.0696

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
 4PQ  OAD  CZ3  single    1.358  0.020  1.358
 4PQ  CZ3  CE3  aromatic  1.383  0.020  1.383
 4PQ  CZ3  CH2  aromatic  1.408  0.020  1.408
 4PQ  CE3  CD2  aromatic  1.401  0.020  1.401
 4PQ  CH2  CZ2  aromatic  1.382  0.020  1.382
 4PQ  CD2  CE2  aromatic  1.412  0.020  1.412
 4PQ  CD2  CG   aromatic  1.434  0.020  1.434
 4PQ  CZ2  CE2  aromatic  1.391  0.020  1.391
 4PQ  CB   CG   single    1.496  0.020  1.496
 4PQ  CB   CA   single    1.530  0.020  1.530
 4PQ  CE2  NE1  aromatic  1.367  0.020  1.367
 4PQ  N    CA   single    1.458  0.019  1.458
 4PQ  CG   CD1  aromatic  1.370  0.020  1.370
 4PQ  CA   C    single    1.525  0.021  1.525
 4PQ  NE1  CD1  aromatic  1.365  0.020  1.365
 4PQ  C    O    deloc     1.231  0.020  1.231
 4PQ  C    OXT  deloc     1.246  0.020  1.246
 4PQ  N    H1   single    0.890  0.020  1.040
 4PQ  N    H2   single    0.890  0.020  1.040
 4PQ  CA   H4   single    0.970  0.020  1.090
 4PQ  CB   H5   single    0.970  0.020  1.090
 4PQ  CB   H6   single    0.970  0.020  1.090
 4PQ  CD1  H7   single    0.930  0.020  1.080
 4PQ  NE1  H8   single    0.860  0.020  1.020
 4PQ  CZ2  H9   single    0.930  0.020  1.080
 4PQ  CH2  H10  single    0.930  0.020  1.080
 4PQ  CE3  H11  single    0.930  0.020  1.080
 4PQ  OAD  H13  single    0.850  0.020  0.980

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
 4PQ  H2   N    H1   103.99  3.000
 4PQ  H2   N    CA   108.28  3.000
 4PQ  H1   N    CA   108.39  3.000
 4PQ  H4   CA   C    106.65  3.000
 4PQ  H4   CA   CB   106.33  3.000
 4PQ  C    CA   CB   110.10  1.900
 4PQ  H4   CA   N    107.00  3.000
 4PQ  C    CA   N    111.00  2.800
 4PQ  CB   CA   N    110.50  1.700
 4PQ  H6   CB   H5   106.49  3.000
 4PQ  H6   CB   CG   109.66  3.000
 4PQ  H5   CB   CG   109.35  3.000
 4PQ  H6   CB   CA   108.37  3.000
 4PQ  H5   CB   CA   108.58  3.000
 4PQ  CG   CB   CA   114.11  3.000
 4PQ  CD2  CG   CD1  105.77  3.000
 4PQ  CD1  CG   CB   126.74  3.000
 4PQ  CD2  CG   CB   127.49  3.000
 4PQ  H7   CD1  NE1  120.58  3.000
 4PQ  H7   CD1  CG   128.89  3.000
 4PQ  NE1  CD1  CG   110.53  3.000
 4PQ  H8   NE1  CE2  125.76  3.000
 4PQ  H8   NE1  CD1  125.19  3.000
 4PQ  CE2  NE1  CD1  109.04  3.000
 4PQ  CD2  CE2  CZ2  121.60  3.000
 4PQ  CZ2  CE2  NE1  130.98  3.000
 4PQ  CD2  CE2  NE1  107.41  3.000
 4PQ  H9   CZ2  CH2  120.46  3.000
 4PQ  H9   CZ2  CE2  121.50  3.000
 4PQ  CH2  CZ2  CE2  118.04  3.000
 4PQ  H10  CH2  CZ3  119.58  3.000
 4PQ  H10  CH2  CZ2  119.28  3.000
 4PQ  CZ3  CH2  CZ2  121.13  3.000
 4PQ  OAD  CZ3  CE3  117.90  3.000
 4PQ  CE3  CZ3  CH2  120.84  3.000
 4PQ  OAD  CZ3  CH2  121.25  3.000
 4PQ  H11  CE3  CD2  120.93  3.000
 4PQ  H11  CE3  CZ3  120.21  3.000
 4PQ  CD2  CE3  CZ3  118.86  3.000
 4PQ  CE3  CD2  CE2  119.52  3.000
 4PQ  CE2  CD2  CG   107.25  3.000
 4PQ  CE3  CD2  CG   133.24  3.000
 4PQ  O    C    OXT  126.70  3.000
 4PQ  OXT  C    CA   117.61  3.000
 4PQ  O    C    CA   120.80  1.700
 4PQ  H13  OAD  CZ3  110.16  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
 4PQ  CONST_01  CZ3  CE3  CD2  CG   180.00   0.0  0
 4PQ  CONST_02  CZ2  CE2  CD2  CG   180.00   0.0  0
 4PQ  CONST_03  NE1  CE2  CD2  CG     0.00   0.0  0
 4PQ  CONST_04  CE2  NE1  CD1  CG     0.00   0.0  0
 4PQ  CONST_05  CE3  CD2  CG   CD1  180.00   0.0  0
 4PQ  CONST_06  CE2  CD2  CG   CD1    0.00   0.0  0
 4PQ  CONST_07  CD2  CE2  NE1  CD1    0.00   0.0  0
 4PQ  CONST_08  CZ2  CE2  NE1  CD1  180.00   0.0  0
 4PQ  CONST_09  CE3  CD2  CE2  NE1  180.00   0.0  0
 4PQ  CONST_10  CH2  CZ2  CE2  NE1  180.00   0.0  0
 4PQ  CONST_11  CD2  CG   CD1  NE1    0.00   0.0  0
 4PQ  CONST_12  CZ3  CE3  CD2  CE2    0.00   0.0  0
 4PQ  CONST_13  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 4PQ  CONST_14  CE3  CZ3  CH2  CZ2    0.00   0.0  0
 4PQ  CONST_15  CE3  CD2  CE2  CZ2    0.00   0.0  0
 4PQ  CONST_16  CD2  CE3  CZ3  CH2    0.00   0.0  0
 4PQ  CONST_17  CD2  CE2  CZ2  CH2    0.00   0.0  0
 4PQ  CONST_18  CE3  CD2  CG   CB     0.00   0.0  0
 4PQ  CONST_19  CE2  CD2  CG   CB   180.00   0.0  0
 4PQ  CONST_20  NE1  CD1  CG   CB   180.00   0.0  0
 4PQ  CONST_21  OAD  CZ3  CH2  CZ2  180.00   0.0  0
 4PQ  CONST_22  OAD  CZ3  CE3  CD2  180.00   0.0  0
 4PQ  CONST_23  H11  CE3  CD2  CG     0.00   0.0  0
 4PQ  CONST_24  H8   NE1  CD1  CG   180.00   0.0  0
 4PQ  CONST_25  H9   CZ2  CE2  NE1    0.00   0.0  0
 4PQ  CONST_26  H10  CH2  CZ2  CE2  180.00   0.0  0
 4PQ  CONST_27  H7   CD1  NE1  CE2  180.00   0.0  0
 4PQ  Var_01    CD2  CG   CB   CA   -90.91  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
 4PQ  chir_01  CA  CB  N  C  positiv

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
 4PQ  plan-1  CB   0.020
 4PQ  plan-1  CG   0.020
 4PQ  plan-1  CD1  0.020
 4PQ  plan-1  NE1  0.020
 4PQ  plan-1  CE2  0.020
 4PQ  plan-1  CZ2  0.020
 4PQ  plan-1  CH2  0.020
 4PQ  plan-1  CZ3  0.020
 4PQ  plan-1  CE3  0.020
 4PQ  plan-1  CD2  0.020
 4PQ  plan-1  OAD  0.020
 4PQ  plan-1  H7   0.020
 4PQ  plan-1  H8   0.020
 4PQ  plan-1  H9   0.020
 4PQ  plan-1  H10  0.020
 4PQ  plan-1  H11  0.020
 4PQ  plan-2  CA   0.020
 4PQ  plan-2  C    0.020
 4PQ  plan-2  OXT  0.020
 4PQ  plan-2  O    0.020

