# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:37:24 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 3-hydroxy-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1cccc(O)c1)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
 MTY  MTY  3-hydroxy-L-phenylalanine  L-peptide  23  13  .  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_MTY
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
 MTY  N    N  NH2    0  -0.807  72.9110  53.9288  30.8973
 MTY  CA   C  CH1    0  -0.159  72.7556  54.0261  32.3462
 MTY  CB   C  CH2    0  -0.510  72.8501  55.5068  32.7347
 MTY  CG   C  C      0   0.139  72.7453  55.7383  34.2154
 MTY  CD1  C  C1     0  -0.331  71.5520  56.1715  34.7917
 MTY  CE1  C  C1     0  -0.228  71.4713  56.3627  36.1634
 MTY  CD2  C  C1     0  -0.396  73.8433  55.5006  35.0361
 MTY  CE2  C  C      0   0.365  73.7599  55.6860  36.4136
 MTY  CZ   C  C1     0  -0.399  72.5658  56.1239  36.9818
 MTY  OH   O  OH1    0  -0.634  74.8646  55.4325  37.1474
 MTY  C    C  C      0   0.395  71.3931  53.4383  32.7943
 MTY  O    O  O      0  -0.607  71.4314  52.5657  33.6841
 MTY  OXT  O  OC    -1  -0.607  70.3748  53.8956  32.2377
 MTY  H    H  HNH2   0   0.336  72.8464  52.9589  30.6122
 MTY  H2   H  HNH2   0   0.334  73.8497  54.2188  30.6492
 MTY  HA   H  HCH1   0   0.178  73.5487  53.4891  32.8871
 MTY  HB2  H  HCH2   0   0.233  73.8050  55.9023  32.3730
 MTY  HB3  H  HCH2   0   0.230  72.0623  56.0529  32.2122
 MTY  HD1  H  H      0   0.237  70.6886  56.3555  34.1651
 MTY  HE1  H  H      0   0.251  70.5448  56.7049  36.6071
 MTY  HD2  H  H      0   0.247  74.7805  55.1680  34.6027
 MTY  HZ   H  H      0   0.262  72.4918  56.2798  38.0525
 MTY  HH   H  HOH1   0   0.470  74.6909  55.5928  38.0818

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
 MTY  N    CA   single    1.458  0.019  1.458
 MTY  N    H    single    0.860  0.020  0.860
 MTY  N    H2   single    0.890  0.020  1.040
 MTY  CA   CB   single    1.530  0.020  1.530
 MTY  CA   C    single    1.525  0.021  1.525
 MTY  CA   HA   single    0.970  0.020  0.970
 MTY  CB   CG   single    1.502  0.020  1.502
 MTY  CB   HB2  single    0.970  0.020  1.090
 MTY  CB   HB3  single    0.970  0.020  1.090
 MTY  CG   CD1  aromatic  1.394  0.020  1.394
 MTY  CG   CD2  aromatic  1.391  0.020  1.391
 MTY  CD1  CE1  aromatic  1.387  0.020  1.387
 MTY  CD1  HD1  single    0.930  0.020  1.080
 MTY  CE1  CZ   aromatic  1.387  0.020  1.387
 MTY  CE1  HE1  single    0.930  0.020  1.080
 MTY  CD2  CE2  aromatic  1.392  0.020  1.392
 MTY  CD2  HD2  single    0.930  0.020  1.080
 MTY  CE2  CZ   aromatic  1.393  0.020  1.393
 MTY  CE2  OH   single    1.350  0.020  1.350
 MTY  CZ   HZ   single    0.930  0.020  1.080
 MTY  OH   HH   single    0.850  0.020  0.980
 MTY  C    O    deloc     1.231  0.020  1.231
 MTY  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
 MTY  H2   N    H    105.32  3.000
 MTY  H2   N    CA   108.80  3.000
 MTY  H    N    CA   114.00  3.000
 MTY  HA   CA   C    109.00  3.000
 MTY  HA   CA   CB   109.00  3.000
 MTY  C    CA   CB   110.10  1.900
 MTY  HA   CA   N    110.00  3.000
 MTY  C    CA   N    111.00  2.800
 MTY  CB   CA   N    110.50  1.700
 MTY  HB3  CB   HB2  106.89  3.000
 MTY  HB3  CB   CG   110.14  3.000
 MTY  HB2  CB   CG   109.31  3.000
 MTY  HB3  CB   CA   108.50  3.000
 MTY  HB2  CB   CA   108.59  3.000
 MTY  CG   CB   CA   113.21  3.000
 MTY  CD2  CG   CD1  118.99  3.000
 MTY  CD2  CG   CB   120.00  3.000
 MTY  CD1  CG   CB   121.00  3.000
 MTY  HD1  CD1  CE1  120.16  3.000
 MTY  HD1  CD1  CG   119.75  3.000
 MTY  CE1  CD1  CG   120.09  3.000
 MTY  HE1  CE1  CZ   119.19  3.000
 MTY  HE1  CE1  CD1  119.90  3.000
 MTY  CZ   CE1  CD1  120.91  3.000
 MTY  HD2  CD2  CE2  119.20  3.000
 MTY  HD2  CD2  CG   119.90  3.000
 MTY  CE2  CD2  CG   120.90  3.000
 MTY  OH   CE2  CZ   122.59  3.000
 MTY  OH   CE2  CD2  117.62  3.000
 MTY  CZ   CE2  CD2  119.78  3.000
 MTY  HZ   CZ   CE2  120.42  3.000
 MTY  HZ   CZ   CE1  120.25  3.000
 MTY  CE2  CZ   CE1  119.32  3.000
 MTY  HH   OH   CE2  110.38  3.000
 MTY  OXT  C    O    126.88  3.000
 MTY  OXT  C    CA   116.71  3.000
 MTY  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
 MTY  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 MTY  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 MTY  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 MTY  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 MTY  CONST_05  CD2  CG   CD1  CE1     0.00   0.0  0
 MTY  CONST_06  CD2  CE2  CZ   CE1     0.00   0.0  0
 MTY  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 MTY  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 MTY  CONST_09  OH   CE2  CD2  CG    180.00   0.0  0
 MTY  CONST_10  OH   CE2  CZ   CE1   180.00   0.0  0
 MTY  CONST_11  HE1  CE1  CD1  CG    180.00   0.0  0
 MTY  CONST_12  HD2  CD2  CG   CD1   180.00   0.0  0
 MTY  CONST_13  HZ   CZ   CE1  CD1   180.00   0.0  0
 MTY  CONST_14  HD1  CD1  CG   CD2   180.00   0.0  0
 MTY  Var_01    CD1  CG   CB   CA   -100.90  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
 MTY  chir_01  CA  N  CB  C  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
 MTY  plan-1  CB   0.020
 MTY  plan-1  CG   0.020
 MTY  plan-1  CD1  0.020
 MTY  plan-1  CE1  0.020
 MTY  plan-1  CD2  0.020
 MTY  plan-1  CE2  0.020
 MTY  plan-1  CZ   0.020
 MTY  plan-1  OH   0.020
 MTY  plan-1  HD1  0.020
 MTY  plan-1  HE1  0.020
 MTY  plan-1  HD2  0.020
 MTY  plan-1  HZ   0.020
 MTY  plan-2  CA   0.020
 MTY  plan-2  C    0.020
 MTY  plan-2  O    0.020
 MTY  plan-2  OXT  0.020

