# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 14:59:27 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-hydroxy-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(O)cc1O)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
 OTY  OTY  '2-hydroxy-L-tyrosine     '  L-peptide  24  14  .  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_OTY
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
 OTY  OD1  O  OH1    0  -0.630  33.3092   9.0207  25.2813
 OTY  N    N  NH2    0  -0.780  30.2926   8.8066  26.7021
 OTY  CA   C  CH1    0  -0.195  29.6179   8.8314  25.4147
 OTY  C    C  C      0   0.378  28.7385   7.5943  25.0950
 OTY  O    O  O      0  -0.617  27.9098   7.7352  24.1712
 OTY  CB   C  CH2    0  -0.509  30.6422   8.9998  24.2780
 OTY  CG   C  CR6    0   0.040  31.4881  10.2344  24.4091
 OTY  CD1  C  CR6    0   0.325  32.7885  10.2130  24.9216
 OTY  CD2  C  CR16   0  -0.285  30.9802  11.4727  24.0316
 OTY  CE1  C  CR16   0  -0.515  33.5307  11.3858  25.0483
 OTY  CE2  C  CR16   0  -0.357  31.6959  12.6542  24.1494
 OTY  CZ   C  CR6    0   0.356  32.9866  12.6073  24.6657
 OTY  OH   O  OH1    0  -0.636  33.6695  13.7669  24.7747
 OTY  H1   H  HOH1   0   0.471  34.2189   9.1271  25.5808
 OTY  H2   H  HNH2   0   0.331  29.5902   8.7880  27.4321
 OTY  H3   H  HNH2   0   0.320  30.7655   7.9138  26.7868
 OTY  H5   H  HCH1   0   0.207  28.9726   9.7171  25.3983
 OTY  H6   H  HCH2   0   0.236  30.0936   9.0454  23.3354
 OTY  H7   H  HCH2   0   0.231  31.2663   8.1041  24.2250
 OTY  H8   H  HCR6   0   0.241  29.9753  11.5123  23.6255
 OTY  H9   H  HCR6   0   0.271  34.5391  11.3435  25.4512
 OTY  H10  H  HCR6   0   0.249  31.2632  13.5981  23.8433
 OTY  H11  H  HOH1   0   0.470  34.5505  13.6087  25.1319
 OTY  O1   O  OC    -1  -0.601  28.9502   6.5587  25.7570

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
 OTY  CD2  CE2  aromatic  1.386  0.020  1.386
 OTY  CD2  CG   aromatic  1.391  0.020  1.391
 OTY  CE2  CZ   aromatic  1.391  0.020  1.391
 OTY  O    C    deloc     1.231  0.020  1.231
 OTY  CB   CG   single    1.502  0.020  1.502
 OTY  CB   CA   single    1.521  0.033  1.521
 OTY  CG   CD1  aromatic  1.398  0.020  1.398
 OTY  CZ   OH   single    1.350  0.020  1.350
 OTY  CZ   CE1  aromatic  1.391  0.020  1.391
 OTY  CD1  CE1  aromatic  1.394  0.020  1.394
 OTY  CD1  OD1  single    1.350  0.020  1.350
 OTY  C    CA   single    1.525  0.021  1.525
 OTY  CA   N    single    1.458  0.019  1.458
 OTY  C    O1   deloc     1.247  0.020  1.247
 OTY  OD1  H1   single    0.850  0.020  0.980
 OTY  N    H2   single    0.890  0.020  1.040
 OTY  N    H3   single    0.890  0.020  1.040
 OTY  CA   H5   single    0.970  0.020  1.090
 OTY  CB   H6   single    0.970  0.020  1.090
 OTY  CB   H7   single    0.970  0.020  1.090
 OTY  CD2  H8   single    0.930  0.020  1.080
 OTY  CE1  H9   single    0.930  0.020  1.080
 OTY  CE2  H10  single    0.930  0.020  1.080
 OTY  OH   H11  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
 OTY  H1   OD1  CD1  110.45  3.000
 OTY  H3   N    H2   104.30  3.000
 OTY  H3   N    CA   107.78  3.000
 OTY  H2   N    CA   108.46  3.000
 OTY  H5   CA   CB   107.00  3.000
 OTY  H5   CA   C    107.91  3.000
 OTY  CB   CA   C    110.50  1.500
 OTY  H5   CA   N    107.48  3.000
 OTY  C    CA   N    111.00  2.800
 OTY  CB   CA   N    110.40  1.500
 OTY  O1   C    O    126.78  3.000
 OTY  O1   C    CA   117.17  3.000
 OTY  O    C    CA   120.80  1.700
 OTY  H7   CB   H6   106.22  3.000
 OTY  H7   CB   CG   110.87  3.000
 OTY  H6   CB   CG   108.91  3.000
 OTY  H7   CB   CA   109.03  3.000
 OTY  H6   CB   CA   107.93  3.000
 OTY  CG   CB   CA   113.59  3.000
 OTY  CD2  CG   CD1  116.94  3.000
 OTY  CD1  CG   CB   122.90  3.000
 OTY  CD2  CG   CB   120.16  3.000
 OTY  CE1  CD1  CG   121.05  3.000
 OTY  CE1  CD1  OD1  120.91  3.000
 OTY  CG   CD1  OD1  118.04  3.000
 OTY  H8   CD2  CE2  118.62  3.000
 OTY  H8   CD2  CG   118.21  3.000
 OTY  CE2  CD2  CG   123.18  3.000
 OTY  H9   CE1  CZ   119.94  3.000
 OTY  H9   CE1  CD1  119.68  3.000
 OTY  CZ   CE1  CD1  120.38  3.000
 OTY  H10  CE2  CZ   120.35  3.000
 OTY  H10  CE2  CD2  120.85  3.000
 OTY  CZ   CE2  CD2  118.80  3.000
 OTY  OH   CZ   CE2  118.06  3.000
 OTY  OH   CZ   CE1  122.29  3.000
 OTY  CE2  CZ   CE1  119.65  3.000
 OTY  H11  OH   CZ   110.57  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
 OTY  CONST_01  CZ   CE2  CD2  CG     0.00   0.0  0
 OTY  CONST_02  CZ   CE1  CD1  CG     0.00   0.0  0
 OTY  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 OTY  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 OTY  CONST_05  CE1  CZ   CE2  CD2    0.00   0.0  0
 OTY  CONST_06  CE1  CD1  CG   CD2    0.00   0.0  0
 OTY  CONST_07  CD2  CG   CD1  OD1  180.00   0.0  0
 OTY  CONST_08  CZ   CE1  CD1  OD1  180.00   0.0  0
 OTY  CONST_09  CE2  CD2  CG   CB   180.00   0.0  0
 OTY  CONST_10  CE1  CD1  CG   CB   180.00   0.0  0
 OTY  CONST_11  OH   CZ   CE1  CD1  180.00   0.0  0
 OTY  CONST_12  OH   CZ   CE2  CD2  180.00   0.0  0
 OTY  CONST_13  H10  CE2  CD2  CG   180.00   0.0  0
 OTY  CONST_14  H9   CE1  CD1  CG   180.00   0.0  0
 OTY  CONST_15  H8   CD2  CG   CD1  180.00   0.0  0
 OTY  Var_01    CD2  CG   CB   CA   -79.37  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
 OTY  chir_01  CA  CB  C  N  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
 OTY  plan-1  OD1  0.020
 OTY  plan-1  CB   0.020
 OTY  plan-1  CG   0.020
 OTY  plan-1  CD1  0.020
 OTY  plan-1  CD2  0.020
 OTY  plan-1  CE1  0.020
 OTY  plan-1  CE2  0.020
 OTY  plan-1  CZ   0.020
 OTY  plan-1  OH   0.020
 OTY  plan-1  H8   0.020
 OTY  plan-1  H9   0.020
 OTY  plan-1  H10  0.020
 OTY  plan-2  CA   0.020
 OTY  plan-2  C    0.020
 OTY  plan-2  O    0.020
 OTY  plan-2  O1   0.020

