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
3MY      3MY '3-chloro-D-tyrosine                 ' peptide            23  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3MY
#
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
 3MY           N      N    NH2       0.000      0.000    0.000    0.000
 3MY           HN1    H    H         0.000      0.900    0.046   -0.463
 3MY           HN2    H    H         0.000     -0.113   -0.600    0.809
 3MY           CA     C    CH1       0.000     -1.130    0.796   -0.497
 3MY           HA     H    H         0.000     -1.528    1.416    0.319
 3MY           CB     C    CH2       0.000     -2.228   -0.138   -1.008
 3MY           HB1C   H    H         0.000     -1.810   -0.814   -1.757
 3MY           HB2C   H    H         0.000     -3.028    0.453   -1.458
 3MY           CG     C    CR6       0.000     -2.780   -0.941    0.143
 3MY           CD2    C    CR16      0.000     -3.851   -0.457    0.869
 3MY           HD2    H    H         0.000     -4.293    0.497    0.612
 3MY           CE2    C    CR6       0.000     -4.360   -1.192    1.925
 3MY           CL     CL   CL        0.000     -5.706   -0.585    2.837
 3MY           CD1    C    CR16      0.000     -2.210   -2.157    0.472
 3MY           HD1    H    H         0.000     -1.368   -2.531   -0.097
 3MY           CE1    C    CR16      0.000     -2.714   -2.895    1.526
 3MY           HE1    H    H         0.000     -2.268   -3.847    1.783
 3MY           CZ     C    CR6       0.000     -3.793   -2.415    2.253
 3MY           OBD    O    OH1       0.000     -4.290   -3.140    3.291
 3MY           HBD    H    H         0.000     -4.983   -3.731    2.967
 3MY           C      C    C         0.000     -0.664    1.685   -1.621
 3MY           O      O    OC       -0.500      0.392    1.414   -2.236
 3MY           OXT    O    OC       -0.500     -1.332    2.693   -1.940
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
 3MY      N      n/a    CA     START
 3MY      HN1    N      .      .
 3MY      HN2    N      .      .
 3MY      CA     N      C      .
 3MY      HA     CA     .      .
 3MY      CB     CA     CG     .
 3MY      HB1C   CB     .      .
 3MY      HB2C   CB     .      .
 3MY      CG     CB     CD1    .
 3MY      CD2    CG     CE2    .
 3MY      HD2    CD2    .      .
 3MY      CE2    CD2    CL     .
 3MY      CL     CE2    .      .
 3MY      CD1    CG     CE1    .
 3MY      HD1    CD1    .      .
 3MY      CE1    CD1    CZ     .
 3MY      HE1    CE1    .      .
 3MY      CZ     CE1    OBD    .
 3MY      OBD    CZ     HBD    .
 3MY      HBD    OBD    .      .
 3MY      C      CA     .      END
 3MY      O      C      .      .
 3MY      OXT    C      .      .
 3MY      CZ     CE2    .    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
 3MY      OBD    CZ        single      1.362    0.020
 3MY      CZ     CE2       single      1.487    0.020
 3MY      CZ     CE1       double      1.390    0.020
 3MY      CE2    CD2       double      1.390    0.020
 3MY      CL     CE2       single      1.795    0.020
 3MY      CD2    CG        single      1.390    0.020
 3MY      CE1    CD1       single      1.390    0.020
 3MY      CD1    CG        double      1.390    0.020
 3MY      CG     CB        single      1.511    0.020
 3MY      CB     CA        single      1.524    0.020
 3MY      C      CA        single      1.500    0.020
 3MY      CA     N         single      1.450    0.020
 3MY      O      C         deloc       1.250    0.020
 3MY      OXT    C         deloc       1.250    0.020
 3MY      HBD    OBD       single      0.967    0.020
 3MY      HE1    CE1       single      1.083    0.020
 3MY      HD2    CD2       single      1.083    0.020
 3MY      HD1    CD1       single      1.083    0.020
 3MY      HB1C   CB        single      1.092    0.020
 3MY      HB2C   CB        single      1.092    0.020
 3MY      HA     CA        single      1.099    0.020
 3MY      HN1    N         single      1.010    0.020
 3MY      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
 3MY      HN1    N      HN2     120.000    3.000
 3MY      HN1    N      CA      120.000    3.000
 3MY      HN2    N      CA      120.000    3.000
 3MY      N      CA     HA      109.470    3.000
 3MY      N      CA     CB      109.470    3.000
 3MY      N      CA     C       109.470    3.000
 3MY      HA     CA     CB      108.340    3.000
 3MY      HA     CA     C       108.810    3.000
 3MY      CB     CA     C       109.470    3.000
 3MY      CA     CB     HB1C    109.470    3.000
 3MY      CA     CB     HB2C    109.470    3.000
 3MY      CA     CB     CG      109.470    3.000
 3MY      HB1C   CB     HB2C    107.900    3.000
 3MY      HB1C   CB     CG      109.470    3.000
 3MY      HB2C   CB     CG      109.470    3.000
 3MY      CB     CG     CD2     120.000    3.000
 3MY      CB     CG     CD1     120.000    3.000
 3MY      CD2    CG     CD1     120.000    3.000
 3MY      CG     CD2    HD2     120.000    3.000
 3MY      CG     CD2    CE2     120.000    3.000
 3MY      HD2    CD2    CE2     120.000    3.000
 3MY      CD2    CE2    CL      120.000    3.000
 3MY      CD2    CE2    CZ      120.000    3.000
 3MY      CL     CE2    CZ      120.000    3.000
 3MY      CG     CD1    HD1     120.000    3.000
 3MY      CG     CD1    CE1     120.000    3.000
 3MY      HD1    CD1    CE1     120.000    3.000
 3MY      CD1    CE1    HE1     120.000    3.000
 3MY      CD1    CE1    CZ      120.000    3.000
 3MY      HE1    CE1    CZ      120.000    3.000
 3MY      CE1    CZ     OBD     120.000    3.000
 3MY      CE1    CZ     CE2     120.000    3.000
 3MY      OBD    CZ     CE2     120.000    3.000
 3MY      CZ     OBD    HBD     109.470    3.000
 3MY      CA     C      O       118.500    3.000
 3MY      CA     C      OXT     118.500    3.000
 3MY      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
 3MY      var_1    HN2    N      CA     C        175.000   20.000   1
 3MY      var_2    N      CA     CB     CG        64.966   20.000   3
 3MY      var_3    CA     CB     CG     CD1      -89.713   20.000   2
 3MY      CONST_1  CB     CG     CD2    CE2      180.000    0.000   0
 3MY      CONST_2  CG     CD2    CE2    CL       180.000    0.000   0
 3MY      CONST_3  CB     CG     CD1    CE1      180.000    0.000   0
 3MY      CONST_4  CG     CD1    CE1    CZ         0.000    0.000   0
 3MY      CONST_5  CD1    CE1    CZ     OBD      180.000    0.000   0
 3MY      CONST_6  CE1    CZ     CE2    CD2        0.000    0.000   0
 3MY      var_4    CE1    CZ     OBD    HBD      -90.295   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
 3MY      chir_01  CA     CB     C      N         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
 3MY      plan-1    CZ        0.020
 3MY      plan-1    OBD       0.020
 3MY      plan-1    CE2       0.020
 3MY      plan-1    CE1       0.020
 3MY      plan-1    CD2       0.020
 3MY      plan-1    CD1       0.020
 3MY      plan-1    CG        0.020
 3MY      plan-1    CL        0.020
 3MY      plan-1    HD2       0.020
 3MY      plan-1    HE1       0.020
 3MY      plan-1    HD1       0.020
 3MY      plan-1    CB        0.020
 3MY      plan-2    C         0.020
 3MY      plan-2    CA        0.020
 3MY      plan-2    O         0.020
 3MY      plan-2    OXT       0.020
 3MY      plan-3    N         0.020
 3MY      plan-3    CA        0.020
 3MY      plan-3    HN1       0.020
 3MY      plan-3    HN2       0.020
# ------------------------------------------------------
