# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:40:11 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: (betaR)-beta-hydroxy-D-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]([C@H](O)c1ccc(O)cc1)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
 HTY  HTY  (betaR)-beta-hydroxy-D-tyrosine  D-peptide  24  14  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HTY
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
 HTY  C    C  C      0   0.405  -15.8340   -8.4449   -6.1412
 HTY  N    N  NH2    0  -0.796  -17.9677   -7.2158   -5.8175
 HTY  O    O  O      0  -0.610  -14.5978   -8.3689   -6.2982
 HTY  CA   C  CH1    0  -0.219  -16.6086   -7.1153   -6.3061
 HTY  CB   C  CH1    0  -0.008  -16.4874   -6.6351   -7.7698
 HTY  OB   O  OH1    0  -0.664  -17.0551   -5.3407   -7.8193
 HTY  CG   C  CR6    0   0.045  -17.1490   -7.5819   -8.7413
 HTY  CZ   C  CR6    0   0.338  -18.3624   -9.4089  -10.5028
 HTY  CD1  C  CR16   0  -0.302  -18.5021   -7.4846   -9.0610
 HTY  CD2  C  CR16   0  -0.277  -16.4200   -8.6117   -9.3281
 HTY  CE1  C  CR16   0  -0.324  -19.1063   -8.3814   -9.9290
 HTY  CE2  C  CR16   0  -0.371  -17.0084   -9.5188  -10.1960
 HTY  OXT  O  OC    -1  -0.593  -16.4959   -9.4686   -5.8912
 HTY  H2   H  HNH2   0   0.333  -18.5154   -6.4271   -6.1375
 HTY  H    H  HNH2   0   0.331  -18.3971   -8.0519   -6.1917
 HTY  HA   H  HCH1   0   0.216  -16.0838   -6.3605   -5.7060
 HTY  HB   H  HCH1   0   0.206  -15.4169   -6.5895   -8.0076
 HTY  HOB  H  HOH1   0   0.446  -17.0262   -5.0312   -8.7303
 HTY  HOH  H  HOH1   0   0.470  -18.3805  -10.9158  -11.6817
 HTY  HD1  H  HCR6   0   0.246  -19.1034   -6.6894   -8.6390
 HTY  HD2  H  HCR6   0   0.242  -15.3657   -8.7144   -9.1001
 HTY  HE1  H  HCR6   0   0.254  -20.1588   -8.2848  -10.1664
 HTY  HE2  H  HCR6   0   0.263  -16.4098  -10.3079  -10.6380
 HTY  OH   O  OH1    0  -0.633  -18.9947  -10.2536  -11.3447

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
 HTY  C    O    deloc     1.231  0.020  1.231
 HTY  C    CA   single    1.525  0.021  1.525
 HTY  C    OXT  deloc     1.244  0.020  1.244
 HTY  N    CA   single    1.458  0.019  1.458
 HTY  N    H2   single    0.890  0.020  1.040
 HTY  N    H    single    0.860  0.020  0.860
 HTY  CA   CB   single    1.521  0.033  1.521
 HTY  CA   HA   single    0.970  0.020  0.970
 HTY  CB   OB   single    1.414  0.020  1.414
 HTY  CB   CG   single    1.509  0.020  1.509
 HTY  CB   HB   single    0.970  0.020  1.090
 HTY  OB   HOB  single    0.850  0.020  0.980
 HTY  CG   CD1  aromatic  1.394  0.020  1.394
 HTY  CG   CD2  aromatic  1.391  0.020  1.391
 HTY  OH   CZ   single    1.350  0.020  1.350
 HTY  OH   HOH  single    0.850  0.020  0.980
 HTY  CZ   CE1  aromatic  1.392  0.020  1.392
 HTY  CZ   CE2  aromatic  1.393  0.020  1.393
 HTY  CD1  CE1  aromatic  1.387  0.020  1.387
 HTY  CD1  HD1  single    0.930  0.020  1.080
 HTY  CD2  CE2  aromatic  1.386  0.020  1.386
 HTY  CD2  HD2  single    0.930  0.020  1.080
 HTY  CE1  HE1  single    0.930  0.020  1.080
 HTY  CE2  HE2  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
 HTY  OXT  C    CA   120.80  1.700
 HTY  OXT  C    O    127.01  3.000
 HTY  CA   C    O    120.80  1.700
 HTY  H    N    H2   107.29  3.000
 HTY  H    N    CA   114.00  3.000
 HTY  H2   N    CA   110.31  3.000
 HTY  HA   CA   CB   109.00  3.000
 HTY  HA   CA   N    110.00  3.000
 HTY  CB   CA   N    110.40  1.500
 HTY  HA   CA   C    110.00  3.000
 HTY  CB   CA   C    110.50  1.500
 HTY  N    CA   C    111.00  2.800
 HTY  HB   CB   CG   108.31  3.000
 HTY  HB   CB   OB   110.23  3.000
 HTY  CG   CB   OB   112.06  3.000
 HTY  HB   CB   CA   107.14  3.000
 HTY  CG   CB   CA   112.36  3.000
 HTY  OB   CB   CA   106.62  3.000
 HTY  HOB  OB   CB   108.38  3.000
 HTY  CD2  CG   CD1  117.62  3.000
 HTY  CD2  CG   CB   120.40  3.000
 HTY  CD1  CG   CB   121.97  3.000
 HTY  CE2  CZ   CE1  119.14  3.000
 HTY  CE2  CZ   OH   122.92  3.000
 HTY  CE1  CZ   OH   117.95  3.000
 HTY  HD1  CD1  CE1  118.49  3.000
 HTY  HD1  CD1  CG   120.07  3.000
 HTY  CE1  CD1  CG   121.43  3.000
 HTY  HD2  CD2  CE2  118.85  3.000
 HTY  HD2  CD2  CG   119.42  3.000
 HTY  CE2  CD2  CG   121.72  3.000
 HTY  HE1  CE1  CD1  120.19  3.000
 HTY  HE1  CE1  CZ   119.64  3.000
 HTY  CD1  CE1  CZ   120.17  3.000
 HTY  HE2  CE2  CD2  119.79  3.000
 HTY  HE2  CE2  CZ   120.28  3.000
 HTY  CD2  CE2  CZ   119.93  3.000
 HTY  HOH  OH   CZ   110.46  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
 HTY  CONST_01  CZ   CE1  CD1  CG     0.00  0.0  0
 HTY  CONST_02  CZ   CE2  CD2  CG     0.00  0.0  0
 HTY  CONST_03  CE2  CD2  CG   CD1    0.00  0.0  0
 HTY  CONST_04  CE2  CZ   CE1  CD1    0.00  0.0  0
 HTY  CONST_05  CE1  CD1  CG   CD2    0.00  0.0  0
 HTY  CONST_06  CE1  CZ   CE2  CD2    0.00  0.0  0
 HTY  CONST_07  CE1  CD1  CG   CB   180.00  0.0  0
 HTY  CONST_08  CE2  CD2  CG   CB   180.00  0.0  0
 HTY  CONST_09  CD1  CE1  CZ   OH   180.00  0.0  0
 HTY  CONST_10  CD2  CE2  CZ   OH   180.00  0.0  0
 HTY  CONST_11  HE1  CE1  CD1  CG   180.00  0.0  0
 HTY  CONST_12  HE2  CE2  CD2  CG   180.00  0.0  0
 HTY  CONST_13  HD1  CD1  CE1  CZ   180.00  0.0  0
 HTY  CONST_14  HD2  CD2  CE2  CZ   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
 HTY  chir_01  CA  C   N   CB  positiv
 HTY  chir_02  CB  OB  CA  CG  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
 HTY  plan-1  CB   0.020
 HTY  plan-1  CG   0.020
 HTY  plan-1  CZ   0.020
 HTY  plan-1  CD1  0.020
 HTY  plan-1  CD2  0.020
 HTY  plan-1  CE1  0.020
 HTY  plan-1  CE2  0.020
 HTY  plan-1  HD1  0.020
 HTY  plan-1  HD2  0.020
 HTY  plan-1  HE1  0.020
 HTY  plan-1  HE2  0.020
 HTY  plan-1  OH   0.020
 HTY  plan-2  C    0.020
 HTY  plan-2  O    0.020
 HTY  plan-2  CA   0.020
 HTY  plan-2  OXT  0.020

