global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
OMX      OMX '(betaR)-beta-hydroxy-L-Tyrosine     ' peptide            24  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OMX
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 OMX           N      N    NH2       0.000      0.000    0.000    0.000
 OMX           HN1    H    H         0.000      0.718    0.280   -0.658
 OMX           HN2    H    H         0.000      0.150    0.149    0.991
 OMX           CA     C    CH1       0.000     -1.245   -0.616   -0.478
 OMX           HA     H    H         0.000     -1.303   -1.653   -0.116
 OMX           CB     C    CH1       0.000     -2.442    0.175    0.051
 OMX           HB     H    H         0.000     -3.373   -0.337   -0.231
 OMX           OC     O    OH1       0.000     -2.431    1.489   -0.514
 OMX           HC     H    H         0.000     -1.612    1.938   -0.265
 OMX           CG     C    CR6       0.000     -2.358    0.272    1.552
 OMX           CD2    C    CR16      0.000     -1.601    1.270    2.138
 OMX           HD2    H    H         0.000     -1.071    1.982    1.517
 OMX           CE2    C    CR16      0.000     -1.521    1.361    3.514
 OMX           HE2    H    H         0.000     -0.927    2.142    3.972
 OMX           CZ     C    CR6       0.000     -2.201    0.450    4.308
 OMX           OH     O    OH1       0.000     -2.125    0.538    5.662
 OMX           HH     H    H         0.000     -1.377    0.013    5.977
 OMX           CE1    C    CR16      0.000     -2.956   -0.553    3.719
 OMX           HE1    H    H         0.000     -3.485   -1.268    4.337
 OMX           CD1    C    CR16      0.000     -3.033   -0.640    2.342
 OMX           HD1    H    H         0.000     -3.622   -1.424    1.881
 OMX           C      C    C         0.000     -1.263   -0.609   -1.985
 OMX           O      O    OC       -0.500     -0.525    0.180   -2.615
 OMX           OXT    O    OC       -0.500     -2.015   -1.393   -2.605
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 OMX      N      n/a    CA     START
 OMX      HN1    N      .      .
 OMX      HN2    N      .      .
 OMX      CA     N      C      .
 OMX      HA     CA     .      .
 OMX      CB     CA     CG     .
 OMX      HB     CB     .      .
 OMX      OC     CB     HC     .
 OMX      HC     OC     .      .
 OMX      CG     CB     CD2    .
 OMX      CD2    CG     CE2    .
 OMX      HD2    CD2    .      .
 OMX      CE2    CD2    CZ     .
 OMX      HE2    CE2    .      .
 OMX      CZ     CE2    CE1    .
 OMX      OH     CZ     HH     .
 OMX      HH     OH     .      .
 OMX      CE1    CZ     CD1    .
 OMX      HE1    CE1    .      .
 OMX      CD1    CE1    HD1    .
 OMX      HD1    CD1    .      .
 OMX      C      CA     .      END
 OMX      O      C      .      .
 OMX      OXT    C      .      .
 OMX      CG     CD1    .    ADD
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
 OMX      CA     N         single      1.450    0.020
 OMX      C      CA        single      1.500    0.020
 OMX      CB     CA        single      1.524    0.020
 OMX      O      C         deloc       1.250    0.020
 OMX      OXT    C         deloc       1.250    0.020
 OMX      OC     CB        single      1.432    0.020
 OMX      CG     CB        single      1.480    0.020
 OMX      CG     CD1       single      1.390    0.020
 OMX      CD2    CG        double      1.390    0.020
 OMX      CD1    CE1       double      1.390    0.020
 OMX      CE2    CD2       single      1.390    0.020
 OMX      CE1    CZ        single      1.390    0.020
 OMX      CZ     CE2       double      1.390    0.020
 OMX      OH     CZ        single      1.362    0.020
 OMX      HA     CA        single      1.099    0.020
 OMX      HB     CB        single      1.099    0.020
 OMX      HC     OC        single      0.967    0.020
 OMX      HD1    CD1       single      1.083    0.020
 OMX      HD2    CD2       single      1.083    0.020
 OMX      HE1    CE1       single      1.083    0.020
 OMX      HE2    CE2       single      1.083    0.020
 OMX      HH     OH        single      0.967    0.020
 OMX      HN1    N         single      1.010    0.020
 OMX      HN2    N         single      1.010    0.020
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
 OMX      HN1    N      HN2     120.000    3.000
 OMX      HN1    N      CA      120.000    3.000
 OMX      HN2    N      CA      120.000    3.000
 OMX      N      CA     HA      109.470    3.000
 OMX      N      CA     CB      109.470    3.000
 OMX      N      CA     C       109.470    3.000
 OMX      HA     CA     CB      108.340    3.000
 OMX      HA     CA     C       108.810    3.000
 OMX      CB     CA     C       109.470    3.000
 OMX      CA     CB     HB      108.340    3.000
 OMX      CA     CB     OC      109.470    3.000
 OMX      CA     CB     CG      109.470    3.000
 OMX      HB     CB     OC      109.470    3.000
 OMX      HB     CB     CG      109.470    3.000
 OMX      OC     CB     CG      109.470    3.000
 OMX      CB     OC     HC      109.470    3.000
 OMX      CB     CG     CD2     120.000    3.000
 OMX      CB     CG     CD1     120.000    3.000
 OMX      CD2    CG     CD1     120.000    3.000
 OMX      CG     CD2    HD2     120.000    3.000
 OMX      CG     CD2    CE2     120.000    3.000
 OMX      HD2    CD2    CE2     120.000    3.000
 OMX      CD2    CE2    HE2     120.000    3.000
 OMX      CD2    CE2    CZ      120.000    3.000
 OMX      HE2    CE2    CZ      120.000    3.000
 OMX      CE2    CZ     OH      120.000    3.000
 OMX      CE2    CZ     CE1     120.000    3.000
 OMX      OH     CZ     CE1     120.000    3.000
 OMX      CZ     OH     HH      109.470    3.000
 OMX      CZ     CE1    HE1     120.000    3.000
 OMX      CZ     CE1    CD1     120.000    3.000
 OMX      HE1    CE1    CD1     120.000    3.000
 OMX      CE1    CD1    HD1     120.000    3.000
 OMX      CE1    CD1    CG      120.000    3.000
 OMX      HD1    CD1    CG      120.000    3.000
 OMX      CA     C      O       118.500    3.000
 OMX      CA     C      OXT     118.500    3.000
 OMX      O      C      OXT     123.000    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
 OMX      var_1    HN2    N      CA     C        175.000   20.000   1
 OMX      var_2    N      CA     CB     CG       -54.965   20.000   3
 OMX      var_3    CA     CB     OC     HC       -60.037   20.000   1
 OMX      var_4    CA     CB     CG     CD2       84.731   20.000   1
 OMX      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 OMX      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 OMX      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 OMX      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 OMX      var_5    CE2    CZ     OH     HH       -89.779   20.000   1
 OMX      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 OMX      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   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
 OMX      chir_01  CA     N      C      CB        positiv
 OMX      chir_02  CB     CA     OC     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
 OMX      plan-1    N         0.020
 OMX      plan-1    CA        0.020
 OMX      plan-1    HN1       0.020
 OMX      plan-1    HN2       0.020
 OMX      plan-2    C         0.020
 OMX      plan-2    CA        0.020
 OMX      plan-2    O         0.020
 OMX      plan-2    OXT       0.020
 OMX      plan-3    CG        0.020
 OMX      plan-3    CB        0.020
 OMX      plan-3    CD1       0.020
 OMX      plan-3    CD2       0.020
 OMX      plan-3    CE1       0.020
 OMX      plan-3    CE2       0.020
 OMX      plan-3    CZ        0.020
 OMX      plan-3    HD1       0.020
 OMX      plan-3    HD2       0.020
 OMX      plan-3    HE1       0.020
 OMX      plan-3    HE2       0.020
 OMX      plan-3    OH        0.020
# ------------------------------------------------------
