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
OMY      OMY '(betaR)-3-chloro-beta-hydroxy-L-tyro' peptide            24  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OMY
#
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
 OMY           N      N    NH2       0.000      0.000    0.000    0.000
 OMY           HN1    H    H         0.000      0.984    0.235   -0.060
 OMY           HN2    H    H         0.000     -0.611    0.563    0.580
 OMY           CA     C    CH1       0.000     -0.535   -1.146   -0.746
 OMY           HA     H    H         0.000     -0.889   -1.910   -0.040
 OMY           CB     C    CH1       0.000     -1.699   -0.684   -1.625
 OMY           HB     H    H         0.000     -2.156   -1.556   -2.115
 OMY           ODE    O    OH1       0.000     -1.216    0.221   -2.619
 OMY           HDE    H    H         0.000     -0.814    0.988   -2.187
 OMY           CG     C    CR6       0.000     -2.729    0.009   -0.771
 OMY           CD2    C    CR16      0.000     -2.597    1.356   -0.487
 OMY           HD2    H    H         0.000     -1.753    1.911   -0.879
 OMY           CE2    C    CR16      0.000     -3.538    1.995    0.296
 OMY           HE2    H    H         0.000     -3.431    3.048    0.522
 OMY           CD1    C    CR16      0.000     -3.811   -0.700   -0.283
 OMY           HD1    H    H         0.000     -3.918   -1.753   -0.515
 OMY           CE1    C    CR6       0.000     -4.756   -0.066    0.501
 OMY           CL     CL   CL        0.000     -6.111   -0.958    1.122
 OMY           CZ     C    CR6       0.000     -4.622    1.285    0.792
 OMY           OCZ    O    OH1       0.000     -5.550    1.911    1.562
 OMY           HCZ    H    H         0.000     -6.249    2.268    0.997
 OMY           C      C    C         0.000      0.550   -1.730   -1.615
 OMY           O      O    OC       -0.500      1.552   -1.042   -1.910
 OMY           OXT    O    OC       -0.500      0.448   -2.901   -2.041
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
 OMY      N      n/a    CA     START
 OMY      HN1    N      .      .
 OMY      HN2    N      .      .
 OMY      CA     N      C      .
 OMY      HA     CA     .      .
 OMY      CB     CA     CG     .
 OMY      HB     CB     .      .
 OMY      ODE    CB     HDE    .
 OMY      HDE    ODE    .      .
 OMY      CG     CB     CD1    .
 OMY      CD2    CG     CE2    .
 OMY      HD2    CD2    .      .
 OMY      CE2    CD2    HE2    .
 OMY      HE2    CE2    .      .
 OMY      CD1    CG     CE1    .
 OMY      HD1    CD1    .      .
 OMY      CE1    CD1    CZ     .
 OMY      CL     CE1    .      .
 OMY      CZ     CE1    OCZ    .
 OMY      OCZ    CZ     HCZ    .
 OMY      HCZ    OCZ    .      .
 OMY      C      CA     .      END
 OMY      O      C      .      .
 OMY      OXT    C      .      .
 OMY      CE2    CZ     .    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
 OMY      CA     N         single      1.450    0.020
 OMY      OCZ    CZ        single      1.362    0.020
 OMY      CE2    CZ        single      1.390    0.020
 OMY      CZ     CE1       double      1.487    0.020
 OMY      CE2    CD2       double      1.390    0.020
 OMY      CD2    CG        single      1.390    0.020
 OMY      CD1    CG        double      1.390    0.020
 OMY      CG     CB        single      1.480    0.020
 OMY      CE1    CD1       single      1.390    0.020
 OMY      CL     CE1       single      1.795    0.020
 OMY      O      C         deloc       1.250    0.020
 OMY      C      CA        single      1.500    0.020
 OMY      OXT    C         deloc       1.250    0.020
 OMY      CB     CA        single      1.524    0.020
 OMY      ODE    CB        single      1.432    0.020
 OMY      HA     CA        single      1.099    0.020
 OMY      HCZ    OCZ       single      0.967    0.020
 OMY      HE2    CE2       single      1.083    0.020
 OMY      HD2    CD2       single      1.083    0.020
 OMY      HD1    CD1       single      1.083    0.020
 OMY      HB     CB        single      1.099    0.020
 OMY      HDE    ODE       single      0.967    0.020
 OMY      HN1    N         single      1.010    0.020
 OMY      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
 OMY      HN1    N      HN2     120.000    3.000
 OMY      HN1    N      CA      120.000    3.000
 OMY      HN2    N      CA      120.000    3.000
 OMY      N      CA     HA      109.470    3.000
 OMY      N      CA     CB      109.470    3.000
 OMY      N      CA     C       109.470    3.000
 OMY      HA     CA     CB      108.340    3.000
 OMY      HA     CA     C       108.810    3.000
 OMY      CB     CA     C       109.470    3.000
 OMY      CA     CB     HB      108.340    3.000
 OMY      CA     CB     ODE     109.470    3.000
 OMY      CA     CB     CG      109.470    3.000
 OMY      HB     CB     ODE     109.470    3.000
 OMY      HB     CB     CG      109.470    3.000
 OMY      ODE    CB     CG      109.470    3.000
 OMY      CB     ODE    HDE     109.470    3.000
 OMY      CB     CG     CD2     120.000    3.000
 OMY      CB     CG     CD1     120.000    3.000
 OMY      CD2    CG     CD1     120.000    3.000
 OMY      CG     CD2    HD2     120.000    3.000
 OMY      CG     CD2    CE2     120.000    3.000
 OMY      HD2    CD2    CE2     120.000    3.000
 OMY      CD2    CE2    HE2     120.000    3.000
 OMY      CD2    CE2    CZ      120.000    3.000
 OMY      HE2    CE2    CZ      120.000    3.000
 OMY      CG     CD1    HD1     120.000    3.000
 OMY      CG     CD1    CE1     120.000    3.000
 OMY      HD1    CD1    CE1     120.000    3.000
 OMY      CD1    CE1    CL      120.000    3.000
 OMY      CD1    CE1    CZ      120.000    3.000
 OMY      CL     CE1    CZ      120.000    3.000
 OMY      CE1    CZ     OCZ     120.000    3.000
 OMY      CE1    CZ     CE2     120.000    3.000
 OMY      OCZ    CZ     CE2     120.000    3.000
 OMY      CZ     OCZ    HCZ     109.470    3.000
 OMY      CA     C      O       118.500    3.000
 OMY      CA     C      OXT     118.500    3.000
 OMY      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
 OMY      var_1    HN2    N      CA     C        175.000   20.000   1
 OMY      var_2    N      CA     CB     CG       -55.050   20.000   3
 OMY      var_3    CA     CB     ODE    HDE      -60.002   20.000   1
 OMY      var_4    CA     CB     CG     CD1      -95.024   20.000   1
 OMY      CONST_1  CB     CG     CD2    CE2      180.000    0.000   0
 OMY      CONST_2  CG     CD2    CE2    CZ         0.000    0.000   0
 OMY      CONST_3  CD2    CE2    CZ     CE1        0.000    0.000   0
 OMY      CONST_4  CB     CG     CD1    CE1      180.000    0.000   0
 OMY      CONST_5  CG     CD1    CE1    CZ         0.000    0.000   0
 OMY      CONST_6  CD1    CE1    CZ     OCZ      180.000    0.000   0
 OMY      var_5    CE1    CZ     OCZ    HCZ      -90.061   20.000   1
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
 OMY      chir_01  CA     N      CB     C         negativ
 OMY      chir_02  CB     CA     CG     ODE       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
 OMY      plan-1    N         0.020
 OMY      plan-1    CA        0.020
 OMY      plan-1    HN1       0.020
 OMY      plan-1    HN2       0.020
 OMY      plan-2    CE2       0.020
 OMY      plan-2    CZ        0.020
 OMY      plan-2    CD2       0.020
 OMY      plan-2    HE2       0.020
 OMY      plan-2    CE1       0.020
 OMY      plan-2    CG        0.020
 OMY      plan-2    CD1       0.020
 OMY      plan-2    CL        0.020
 OMY      plan-2    OCZ       0.020
 OMY      plan-2    CB        0.020
 OMY      plan-2    HD2       0.020
 OMY      plan-2    HD1       0.020
 OMY      plan-3    C         0.020
 OMY      plan-3    CA        0.020
 OMY      plan-3    O         0.020
 OMY      plan-3    OXT       0.020
# ------------------------------------------------------
