# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 14:24:06 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: 5-hydroxy-D-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
 HRP  HRP  '5-hydroxy-D-tryptophan   '  L-peptide  27  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_HRP
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
 HRP  N    N  NH2    0  -0.780  73.1086   -8.7681   7.0570
 HRP  CA   C  CH1    0  -0.196  71.7364   -8.8678   7.5270
 HRP  CB   C  CH2    0  -0.540  71.7083   -9.0216   9.0564
 HRP  CG   C  CR5    0   0.036  72.2999   -7.8815   9.8198
 HRP  CD1  C  CR15   0  -0.090  71.6272   -6.7759  10.2682
 HRP  NE1  N  NR15   0  -0.688  72.4730   -5.9400  10.9387
 HRP  CE2  C  CR56   0   0.327  73.7242   -6.4901  10.9499
 HRP  CZ2  C  CR16   0  -0.290  74.9146   -6.0357  11.5125
 HRP  CH2  C  CR16   0  -0.363  76.0412   -6.8207  11.3744
 HRP  CZ3  C  CR6    0   0.354  75.9905   -8.0473  10.6836
 HRP  CE3  C  CR16   0  -0.523  74.8116   -8.4951  10.1193
 HRP  CD2  C  CR56   0   0.045  73.6548   -7.7136  10.2511
 HRP  C    C  C      0   0.374  70.8990  -10.0139   6.8978
 HRP  O    O  O      0  -0.601  71.5204  -10.9279   6.3194
 HRP  OXT  O  OC    -1  -0.617  69.6623   -9.9323   7.0523
 HRP  OX   O  OH1    0  -0.647  77.1547   -8.7428  10.6046
 HRP  H    H  HNH2   0   0.320  73.5140   -9.6969   7.0941
 HRP  H2   H  HNH2   0   0.330  73.0962   -8.5411   6.0695
 HRP  HA   H  HCH1   0   0.206  71.2368   -7.9221   7.2895
 HRP  HB2  H  HCH2   0   0.220  72.2256   -9.9506   9.3241
 HRP  HB3  H  HCH2   0   0.235  70.6691   -9.1551   9.3632
 HRP  HD1  H  HCR5   0   0.271  70.5825   -6.5258  10.1613
 HRP  HE1  H  HNR5   0   0.401  72.2109   -5.0666  11.3629
 HRP  HZ2  H  HCR6   0   0.255  74.9633   -5.0947  12.0462
 HRP  HH2  H  HCR6   0   0.250  76.9819   -6.4957  11.8011
 HRP  HE3  H  HCR6   0   0.247  74.7793   -9.4360   9.5798
 HRP  HOX  H  HOH1   0   0.465  77.0184   -9.5585  10.1106

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
 HRP  N    CA   single    1.458  0.019  1.458
 HRP  N    H    single    0.860  0.020  0.860
 HRP  N    H2   single    0.890  0.020  1.040
 HRP  CA   CB   single    1.530  0.020  1.530
 HRP  CA   C    single    1.525  0.021  1.525
 HRP  CA   HA   single    0.970  0.020  0.970
 HRP  CB   CG   single    1.494  0.020  1.494
 HRP  CB   HB2  single    0.970  0.020  1.090
 HRP  CB   HB3  single    0.970  0.020  1.090
 HRP  CG   CD1  aromatic  1.370  0.020  1.370
 HRP  CG   CD2  aromatic  1.432  0.020  1.432
 HRP  CD1  NE1  aromatic  1.365  0.020  1.365
 HRP  CD1  HD1  single    0.930  0.020  1.080
 HRP  NE1  CE2  aromatic  1.367  0.020  1.367
 HRP  NE1  HE1  single    0.860  0.020  1.020
 HRP  CE2  CZ2  aromatic  1.393  0.020  1.393
 HRP  CE2  CD2  aromatic  1.411  0.020  1.411
 HRP  CZ2  CH2  aromatic  1.380  0.020  1.380
 HRP  CZ2  HZ2  single    0.930  0.020  1.080
 HRP  CH2  CZ3  aromatic  1.409  0.020  1.409
 HRP  CH2  HH2  single    0.930  0.020  1.080
 HRP  CZ3  CE3  aromatic  1.382  0.020  1.382
 HRP  CZ3  OX   single    1.358  0.020  1.358
 HRP  CE3  CD2  aromatic  1.402  0.020  1.402
 HRP  CE3  HE3  single    0.930  0.020  1.080
 HRP  C    O    deloc     1.231  0.020  1.231
 HRP  C    OXT  deloc     1.249  0.020  1.249
 HRP  OX   HOX  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
 HRP  H2   N    H    104.23  3.000
 HRP  H2   N    CA   108.59  3.000
 HRP  H    N    CA   114.00  3.000
 HRP  HA   CA   C    109.00  3.000
 HRP  HA   CA   CB   109.00  3.000
 HRP  C    CA   CB   110.10  1.900
 HRP  HA   CA   N    110.00  3.000
 HRP  C    CA   N    111.00  2.800
 HRP  CB   CA   N    110.50  1.700
 HRP  HB3  CB   HB2  106.07  3.000
 HRP  HB3  CB   CG   109.07  3.000
 HRP  HB2  CB   CG   109.57  3.000
 HRP  HB3  CB   CA   108.01  3.000
 HRP  HB2  CB   CA   108.60  3.000
 HRP  CG   CB   CA   115.13  3.000
 HRP  CD2  CG   CD1  105.75  3.000
 HRP  CD2  CG   CB   128.18  3.000
 HRP  CD1  CG   CB   126.07  3.000
 HRP  HD1  CD1  NE1  120.42  3.000
 HRP  HD1  CD1  CG   129.04  3.000
 HRP  NE1  CD1  CG   110.53  3.000
 HRP  HE1  NE1  CE2  125.78  3.000
 HRP  HE1  NE1  CD1  125.27  3.000
 HRP  CE2  NE1  CD1  108.95  3.000
 HRP  CD2  CE2  CZ2  121.67  3.000
 HRP  CD2  CE2  NE1  107.45  3.000
 HRP  CZ2  CE2  NE1  130.87  3.000
 HRP  HZ2  CZ2  CH2  120.46  3.000
 HRP  HZ2  CZ2  CE2  121.40  3.000
 HRP  CH2  CZ2  CE2  118.14  3.000
 HRP  HH2  CH2  CZ3  119.06  3.000
 HRP  HH2  CH2  CZ2  119.94  3.000
 HRP  CZ3  CH2  CZ2  121.00  3.000
 HRP  OX   CZ3  CE3  122.79  3.000
 HRP  OX   CZ3  CH2  116.33  3.000
 HRP  CE3  CZ3  CH2  120.88  3.000
 HRP  HE3  CE3  CD2  120.36  3.000
 HRP  HE3  CE3  CZ3  120.64  3.000
 HRP  CD2  CE3  CZ3  119.01  3.000
 HRP  CE3  CD2  CE2  119.30  3.000
 HRP  CE3  CD2  CG   133.39  3.000
 HRP  CE2  CD2  CG   107.31  3.000
 HRP  OXT  C    O    126.76  3.000
 HRP  OXT  C    CA   115.82  3.000
 HRP  O    C    CA   120.80  1.700
 HRP  HOX  OX   CZ3  110.00  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
 HRP  CONST_01  CE2  NE1  CD1  CG     0.00   0.0  0
 HRP  CONST_02  NE1  CE2  CD2  CG     0.00   0.0  0
 HRP  CONST_03  CZ2  CE2  CD2  CG   180.00   0.0  0
 HRP  CONST_04  CZ3  CE3  CD2  CG   180.00   0.0  0
 HRP  CONST_05  CE2  CD2  CG   CD1    0.00   0.0  0
 HRP  CONST_06  CE3  CD2  CG   CD1  180.00   0.0  0
 HRP  CONST_07  CZ2  CE2  NE1  CD1  180.00   0.0  0
 HRP  CONST_08  CD2  CE2  NE1  CD1    0.00   0.0  0
 HRP  CONST_09  CD2  CG   CD1  NE1    0.00   0.0  0
 HRP  CONST_10  CH2  CZ2  CE2  NE1  180.00   0.0  0
 HRP  CONST_11  CE3  CD2  CE2  NE1  180.00   0.0  0
 HRP  CONST_12  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 HRP  CONST_13  CZ3  CE3  CD2  CE2    0.00   0.0  0
 HRP  CONST_14  CE3  CD2  CE2  CZ2    0.00   0.0  0
 HRP  CONST_15  CE3  CZ3  CH2  CZ2    0.00   0.0  0
 HRP  CONST_16  CD2  CE2  CZ2  CH2    0.00   0.0  0
 HRP  CONST_17  CD2  CE3  CZ3  CH2    0.00   0.0  0
 HRP  CONST_18  NE1  CD1  CG   CB   180.00   0.0  0
 HRP  CONST_19  CE2  CD2  CG   CB   180.00   0.0  0
 HRP  CONST_20  CE3  CD2  CG   CB     0.00   0.0  0
 HRP  CONST_21  OX   CZ3  CH2  CZ2  180.00   0.0  0
 HRP  CONST_22  OX   CZ3  CE3  CD2  180.00   0.0  0
 HRP  CONST_23  HE1  NE1  CD1  CG   180.00   0.0  0
 HRP  CONST_24  HE3  CE3  CD2  CG     0.00   0.0  0
 HRP  CONST_25  HZ2  CZ2  CE2  NE1    0.00   0.0  0
 HRP  CONST_26  HD1  CD1  NE1  CE2  180.00   0.0  0
 HRP  CONST_27  HH2  CH2  CZ2  CE2  180.00   0.0  0
 HRP  Var_01    CD1  CG   CB   CA    90.31  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
 HRP  chir_01  CA  N  CB  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
 HRP  plan-1  CB   0.020
 HRP  plan-1  CG   0.020
 HRP  plan-1  CD1  0.020
 HRP  plan-1  NE1  0.020
 HRP  plan-1  CE2  0.020
 HRP  plan-1  CZ2  0.020
 HRP  plan-1  CH2  0.020
 HRP  plan-1  CZ3  0.020
 HRP  plan-1  CE3  0.020
 HRP  plan-1  CD2  0.020
 HRP  plan-1  OX   0.020
 HRP  plan-1  HD1  0.020
 HRP  plan-1  HE1  0.020
 HRP  plan-1  HZ2  0.020
 HRP  plan-1  HH2  0.020
 HRP  plan-1  HE3  0.020
 HRP  plan-2  CA   0.020
 HRP  plan-2  C    0.020
 HRP  plan-2  O    0.020
 HRP  plan-2  OXT  0.020

