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
APD      APD '3-METHYLPHENYLALANINE               ' non-polymer        25  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APD
#
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
 APD           OXT    O    OC       -0.500      0.000    0.000    0.000
 APD           C      C    C         0.000     -1.041    0.058   -0.691
 APD           O      O    OC       -0.500     -0.991   -0.179   -1.918
 APD           CA     C    CH1       0.000     -2.355    0.414   -0.045
 APD           HA     H    H         0.000     -2.174    1.076    0.813
 APD           N      N    NH2       0.000     -3.210    1.102   -1.022
 APD           HN2    H    H         0.000     -3.535    2.045   -0.843
 APD           HN1    H    H         0.000     -3.481    0.638   -1.881
 APD           CB     C    CH2       0.000     -3.052   -0.860    0.433
 APD           HBC1   H    H         0.000     -2.415   -1.372    1.157
 APD           HBC2   H    H         0.000     -3.232   -1.517   -0.420
 APD           CG     C    CR6       0.000     -4.364   -0.504    1.080
 APD           CD2    C    CR16      0.000     -4.419   -0.238    2.434
 APD           HD2    H    H         0.000     -3.516   -0.281    3.031
 APD           CE2    C    CR6       0.000     -5.625    0.083    3.028
 APD           C5     C    CH3       0.000     -5.686    0.368    4.507
 APD           H5C3   H    H         0.000     -4.762    0.777    4.826
 APD           H5C2   H    H         0.000     -6.463    1.060    4.701
 APD           H5C1   H    H         0.000     -5.874   -0.532    5.032
 APD           CZ     C    CR16      0.000     -6.775    0.149    2.264
 APD           HZ     H    H         0.000     -7.719    0.405    2.728
 APD           CE1    C    CR16      0.000     -6.720   -0.112    0.908
 APD           HE1    H    H         0.000     -7.621   -0.060    0.310
 APD           CD1    C    CR16      0.000     -5.515   -0.439    0.316
 APD           HD1    H    H         0.000     -5.471   -0.644   -0.746
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
 APD      OXT    n/a    C      START
 APD      C      OXT    CA     .
 APD      O      C      .      .
 APD      CA     C      CB     .
 APD      HA     CA     .      .
 APD      N      CA     HN1    .
 APD      HN2    N      .      .
 APD      HN1    N      .      .
 APD      CB     CA     CG     .
 APD      HBC1   CB     .      .
 APD      HBC2   CB     .      .
 APD      CG     CB     CD2    .
 APD      CD2    CG     CE2    .
 APD      HD2    CD2    .      .
 APD      CE2    CD2    CZ     .
 APD      C5     CE2    H5C1   .
 APD      H5C3   C5     .      .
 APD      H5C2   C5     .      .
 APD      H5C1   C5     .      .
 APD      CZ     CE2    CE1    .
 APD      HZ     CZ     .      .
 APD      CE1    CZ     CD1    .
 APD      HE1    CE1    .      .
 APD      CD1    CE1    HD1    .
 APD      HD1    CD1    .      END
 APD      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
 APD      O      C         deloc       1.250    0.020
 APD      CA     C         single      1.500    0.020
 APD      C      OXT       deloc       1.250    0.020
 APD      N      CA        single      1.450    0.020
 APD      CB     CA        single      1.524    0.020
 APD      HA     CA        single      1.099    0.020
 APD      HN1    N         single      1.010    0.020
 APD      HN2    N         single      1.010    0.020
 APD      CG     CB        single      1.511    0.020
 APD      HBC1   CB        single      1.092    0.020
 APD      HBC2   CB        single      1.092    0.020
 APD      CG     CD1       double      1.390    0.020
 APD      CD2    CG        single      1.390    0.020
 APD      CD1    CE1       single      1.390    0.020
 APD      HD1    CD1       single      1.083    0.020
 APD      CE2    CD2       double      1.390    0.020
 APD      HD2    CD2       single      1.083    0.020
 APD      CE1    CZ        double      1.390    0.020
 APD      HE1    CE1       single      1.083    0.020
 APD      CZ     CE2       single      1.390    0.020
 APD      C5     CE2       single      1.506    0.020
 APD      HZ     CZ        single      1.083    0.020
 APD      H5C1   C5        single      1.059    0.020
 APD      H5C2   C5        single      1.059    0.020
 APD      H5C3   C5        single      1.059    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
 APD      OXT    C      O       123.000    3.000
 APD      OXT    C      CA      118.500    3.000
 APD      O      C      CA      118.500    3.000
 APD      C      CA     HA      108.810    3.000
 APD      C      CA     N       109.470    3.000
 APD      C      CA     CB      109.470    3.000
 APD      HA     CA     N       109.470    3.000
 APD      HA     CA     CB      108.340    3.000
 APD      N      CA     CB      109.470    3.000
 APD      CA     N      HN2     120.000    3.000
 APD      CA     N      HN1     120.000    3.000
 APD      HN2    N      HN1     120.000    3.000
 APD      CA     CB     HBC1    109.470    3.000
 APD      CA     CB     HBC2    109.470    3.000
 APD      CA     CB     CG      109.470    3.000
 APD      HBC1   CB     HBC2    107.900    3.000
 APD      HBC1   CB     CG      109.470    3.000
 APD      HBC2   CB     CG      109.470    3.000
 APD      CB     CG     CD2     120.000    3.000
 APD      CB     CG     CD1     120.000    3.000
 APD      CD2    CG     CD1     120.000    3.000
 APD      CG     CD2    HD2     120.000    3.000
 APD      CG     CD2    CE2     120.000    3.000
 APD      HD2    CD2    CE2     120.000    3.000
 APD      CD2    CE2    C5      120.000    3.000
 APD      CD2    CE2    CZ      120.000    3.000
 APD      C5     CE2    CZ      120.000    3.000
 APD      CE2    C5     H5C3    109.470    3.000
 APD      CE2    C5     H5C2    109.470    3.000
 APD      CE2    C5     H5C1    109.470    3.000
 APD      H5C3   C5     H5C2    109.470    3.000
 APD      H5C3   C5     H5C1    109.470    3.000
 APD      H5C2   C5     H5C1    109.470    3.000
 APD      CE2    CZ     HZ      120.000    3.000
 APD      CE2    CZ     CE1     120.000    3.000
 APD      HZ     CZ     CE1     120.000    3.000
 APD      CZ     CE1    HE1     120.000    3.000
 APD      CZ     CE1    CD1     120.000    3.000
 APD      HE1    CE1    CD1     120.000    3.000
 APD      CE1    CD1    HD1     120.000    3.000
 APD      CE1    CD1    CG      120.000    3.000
 APD      HD1    CD1    CG      120.000    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
 APD      var_1    OXT    C      CA     CB       -90.053   20.000   3
 APD      var_2    C      CA     N      HN1       60.028   20.000   1
 APD      var_3    C      CA     CB     CG       179.920   20.000   3
 APD      var_4    CA     CB     CG     CD2      -89.763   20.000   2
 APD      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 APD      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 APD      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 APD      var_5    CD2    CE2    C5     H5C1     -90.283   20.000   1
 APD      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 APD      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 APD      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
 APD      chir_01  CA     C      N      CB        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
 APD      plan-1    C         0.020
 APD      plan-1    O         0.020
 APD      plan-1    CA        0.020
 APD      plan-1    OXT       0.020
 APD      plan-2    N         0.020
 APD      plan-2    CA        0.020
 APD      plan-2    HN1       0.020
 APD      plan-2    HN2       0.020
 APD      plan-3    CG        0.020
 APD      plan-3    CB        0.020
 APD      plan-3    CD1       0.020
 APD      plan-3    CD2       0.020
 APD      plan-3    CE1       0.020
 APD      plan-3    CE2       0.020
 APD      plan-3    CZ        0.020
 APD      plan-3    HD1       0.020
 APD      plan-3    HD2       0.020
 APD      plan-3    HE1       0.020
 APD      plan-3    C5        0.020
 APD      plan-3    HZ        0.020
# ------------------------------------------------------
