# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 14:48:09 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: (betaS)-beta-hydroxy-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]([C@@H](O)c1c[nH]c2ccccc12)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
 HTR  HTR  (betaS)-beta-hydroxy-L-tryptophan  L-peptide  27  16  .  2012-08-28  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HTR
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
 HTR  N    N  NH2    0  -0.810  29.7626  21.8109  79.5666
 HTR  CA   C  CH1    0  -0.185  29.8679  23.2404  79.8367
 HTR  CB   C  CH1    0   0.000  31.0655  23.7989  79.0642
 HTR  OH   O  OH1    0  -0.667  31.0942  25.1890  79.3226
 HTR  CG   C  CR5    0  -0.057  32.3578  23.1463  79.4495
 HTR  CD1  C  CR15   0  -0.075  33.1634  23.4976  80.4984
 HTR  NE1  N  NR15   0  -0.685  34.2560  22.6790  80.5458
 HTR  CE2  C  CR56   0   0.354  34.1918  21.7771  79.5251
 HTR  CZ2  C  CR16   0  -0.303  35.0731  20.7600  79.1596
 HTR  CH2  C  CR16   0  -0.283  34.7472  20.0014  78.0522
 HTR  CZ3  C  CR16   0  -0.267  33.5712  20.2452  77.3222
 HTR  CE3  C  CR16   0  -0.371  32.6979  21.2486  77.6917
 HTR  CD2  C  CR56   0   0.025  33.0027  22.0387  78.8077
 HTR  C    C  C      0   0.389  28.5650  23.9547  79.3952
 HTR  O    O  O      0  -0.604  27.9140  24.5289  80.2903
 HTR  OXT  O  OC    -1  -0.608  28.2747  23.8809  78.1849
 HTR  H    H  HNH2   0   0.340  28.9324  21.4432  80.0146
 HTR  H2   H  HNH2   0   0.342  30.5392  21.3314  80.0065
 HTR  HA   H  HCH1   0   0.171  30.0389  23.4546  80.9030
 HTR  HB   H  HCH1   0   0.189  30.8794  23.5981  77.9996
 HTR  HH   H  HOH1   0   0.442  31.8552  25.5615  78.8664
 HTR  HD1  H  HCR5   0   0.279  33.0433  24.2873  81.2234
 HTR  HE1  H  HNR5   0   0.406  35.0049  22.7545  81.2138
 HTR  HZ2  H  HCR6   0   0.255  35.9795  20.5717  79.7214
 HTR  HH2  H  HCR6   0   0.245  35.4102  19.2047  77.7399
 HTR  HZ3  H  HCR6   0   0.241  33.3476  19.6305  76.4597
 HTR  HE3  H  HCR6   0   0.237  31.7901  21.4209  77.1268

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
 HTR  N    CA   single    1.458  0.019  1.458
 HTR  N    H    single    0.860  0.020  0.860
 HTR  N    H2   single    0.890  0.020  1.040
 HTR  CA   CB   single    1.530  0.020  1.530
 HTR  CA   C    single    1.525  0.021  1.525
 HTR  CA   HA   single    0.970  0.020  0.970
 HTR  CB   OH   single    1.414  0.020  1.414
 HTR  CB   CG   single    1.498  0.020  1.498
 HTR  CB   HB   single    0.970  0.020  1.090
 HTR  OH   HH   single    0.850  0.020  0.980
 HTR  CG   CD1  aromatic  1.368  0.020  1.368
 HTR  CG   CD2  aromatic  1.433  0.020  1.433
 HTR  CD1  NE1  aromatic  1.366  0.020  1.366
 HTR  CD1  HD1  single    0.930  0.020  1.080
 HTR  NE1  CE2  aromatic  1.364  0.020  1.364
 HTR  NE1  HE1  single    0.860  0.020  1.020
 HTR  CE2  CZ2  aromatic  1.395  0.020  1.395
 HTR  CE2  CD2  aromatic  1.413  0.020  1.413
 HTR  CZ2  CH2  aromatic  1.381  0.020  1.381
 HTR  CZ2  HZ2  single    0.930  0.020  1.080
 HTR  CH2  CZ3  aromatic  1.405  0.020  1.405
 HTR  CH2  HH2  single    0.930  0.020  1.080
 HTR  CZ3  CE3  aromatic  1.381  0.020  1.381
 HTR  CZ3  HZ3  single    0.930  0.020  1.080
 HTR  CE3  CD2  aromatic  1.401  0.020  1.401
 HTR  CE3  HE3  single    0.930  0.020  1.080
 HTR  C    O    deloc     1.231  0.020  1.231
 HTR  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
 HTR  H2   N    H    105.34  3.000
 HTR  H2   N    CA   109.15  3.000
 HTR  H    N    CA   114.00  3.000
 HTR  HA   CA   C    109.00  3.000
 HTR  HA   CA   CB   109.00  3.000
 HTR  C    CA   CB   110.10  1.900
 HTR  HA   CA   N    110.00  3.000
 HTR  C    CA   N    111.00  2.800
 HTR  CB   CA   N    110.50  1.700
 HTR  HB   CB   CG   108.39  3.000
 HTR  HB   CB   OH   111.09  3.000
 HTR  CG   CB   OH   111.33  3.000
 HTR  HB   CB   CA   106.84  3.000
 HTR  CG   CB   CA   112.72  3.000
 HTR  OH   CB   CA   106.40  3.000
 HTR  HH   OH   CB   108.06  3.000
 HTR  CD2  CG   CD1  106.06  3.000
 HTR  CD2  CG   CB   127.56  3.000
 HTR  CD1  CG   CB   126.38  3.000
 HTR  HD1  CD1  NE1  120.29  3.000
 HTR  HD1  CD1  CG   129.61  3.000
 HTR  NE1  CD1  CG   110.10  3.000
 HTR  HE1  NE1  CE2  125.56  3.000
 HTR  HE1  NE1  CD1  124.98  3.000
 HTR  CE2  NE1  CD1  109.43  3.000
 HTR  CD2  CE2  CZ2  122.26  3.000
 HTR  CD2  CE2  NE1  107.29  3.000
 HTR  CZ2  CE2  NE1  130.46  3.000
 HTR  HZ2  CZ2  CH2  121.19  3.000
 HTR  HZ2  CZ2  CE2  121.32  3.000
 HTR  CH2  CZ2  CE2  117.49  3.000
 HTR  HH2  CH2  CZ3  119.36  3.000
 HTR  HH2  CH2  CZ2  119.40  3.000
 HTR  CZ3  CH2  CZ2  121.23  3.000
 HTR  HZ3  CZ3  CE3  119.69  3.000
 HTR  HZ3  CZ3  CH2  119.22  3.000
 HTR  CE3  CZ3  CH2  121.09  3.000
 HTR  HE3  CE3  CD2  120.54  3.000
 HTR  HE3  CE3  CZ3  120.41  3.000
 HTR  CD2  CE3  CZ3  119.04  3.000
 HTR  CE3  CD2  CE2  118.89  3.000
 HTR  CE3  CD2  CG   134.00  3.000
 HTR  CE2  CD2  CG   107.12  3.000
 HTR  OXT  C    O    127.05  3.000
 HTR  OXT  C    CA   116.42  3.000
 HTR  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
 HTR  CONST_01  CE2  NE1  CD1  CG     0.00  0.0  0
 HTR  CONST_02  NE1  CE2  CD2  CG     0.00  0.0  0
 HTR  CONST_03  CZ2  CE2  CD2  CG   180.00  0.0  0
 HTR  CONST_04  CZ3  CE3  CD2  CG   180.00  0.0  0
 HTR  CONST_05  CE2  CD2  CG   CD1    0.00  0.0  0
 HTR  CONST_06  CE3  CD2  CG   CD1  180.00  0.0  0
 HTR  CONST_07  CZ2  CE2  NE1  CD1  180.00  0.0  0
 HTR  CONST_08  CD2  CE2  NE1  CD1    0.00  0.0  0
 HTR  CONST_09  CD2  CG   CD1  NE1    0.00  0.0  0
 HTR  CONST_10  CH2  CZ2  CE2  NE1  180.00  0.0  0
 HTR  CONST_11  CE3  CD2  CE2  NE1  180.00  0.0  0
 HTR  CONST_12  CZ3  CH2  CZ2  CE2    0.00  0.0  0
 HTR  CONST_13  CZ3  CE3  CD2  CE2    0.00  0.0  0
 HTR  CONST_14  CE3  CD2  CE2  CZ2    0.00  0.0  0
 HTR  CONST_15  CE3  CZ3  CH2  CZ2    0.00  0.0  0
 HTR  CONST_16  CD2  CE2  CZ2  CH2    0.00  0.0  0
 HTR  CONST_17  CD2  CE3  CZ3  CH2    0.00  0.0  0
 HTR  CONST_18  NE1  CD1  CG   CB   180.00  0.0  0
 HTR  CONST_19  CE2  CD2  CG   CB   180.00  0.0  0
 HTR  CONST_20  CE3  CD2  CG   CB     0.00  0.0  0
 HTR  CONST_21  HE1  NE1  CD1  CG   180.00  0.0  0
 HTR  CONST_22  HE3  CE3  CD2  CG     0.00  0.0  0
 HTR  CONST_23  HZ2  CZ2  CE2  NE1    0.00  0.0  0
 HTR  CONST_24  HD1  CD1  NE1  CE2  180.00  0.0  0
 HTR  CONST_25  HH2  CH2  CZ2  CE2  180.00  0.0  0
 HTR  CONST_26  HZ3  CZ3  CH2  CZ2  180.00  0.0  0

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
 HTR  chir_01  CA  N   CB  C   negativ
 HTR  chir_02  CB  OH  CA  CG  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
 HTR  plan-1  CB   0.020
 HTR  plan-1  CG   0.020
 HTR  plan-1  CD1  0.020
 HTR  plan-1  NE1  0.020
 HTR  plan-1  CE2  0.020
 HTR  plan-1  CZ2  0.020
 HTR  plan-1  CH2  0.020
 HTR  plan-1  CZ3  0.020
 HTR  plan-1  CE3  0.020
 HTR  plan-1  CD2  0.020
 HTR  plan-1  HD1  0.020
 HTR  plan-1  HE1  0.020
 HTR  plan-1  HZ2  0.020
 HTR  plan-1  HH2  0.020
 HTR  plan-1  HZ3  0.020
 HTR  plan-1  HE3  0.020
 HTR  plan-2  CA   0.020
 HTR  plan-2  C    0.020
 HTR  plan-2  O    0.020
 HTR  plan-2  OXT  0.020

