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
NDF      NDF 'N-(CARBOXYCARBONYL)-D-PHENYLALANINE ' non-polymer        26  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NDF
#
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
 NDF           O2     O    OC       -0.500      0.000    0.000    0.000
 NDF           C1     C    C         0.000     -0.582   -1.023    0.423
 NDF           O1     O    OC       -0.500     -0.062   -2.149    0.261
 NDF           C2     C    C         0.000     -1.898   -0.900    1.120
 NDF           "O2'"  O    O         0.000     -2.462   -1.893    1.529
 NDF           N      N    NH1       0.000     -2.458    0.313    1.294
 NDF           H      H    H         0.000     -1.988    1.139    0.953
 NDF           CA     C    CH1       0.000     -3.747    0.434    1.977
 NDF           HA     H    H         0.000     -4.341   -0.474    1.801
 NDF           C      C    C         0.000     -3.518    0.605    3.457
 NDF           OXT    O    OC       -0.500     -2.480    1.170    3.867
 NDF           O      O    OC       -0.500     -4.366    0.183    4.274
 NDF           CB     C    CH2       0.000     -4.501    1.647    1.433
 NDF           HB3    H    H         0.000     -3.912    2.550    1.609
 NDF           HB2    H    H         0.000     -5.463    1.736    1.944
 NDF           CG     C    CR6       0.000     -4.730    1.475   -0.046
 NDF           CD1    C    CR16      0.000     -5.877    0.851   -0.500
 NDF           HD1    H    H         0.000     -6.611    0.486    0.208
 NDF           CD2    C    CR16      0.000     -3.797    1.947   -0.949
 NDF           HD2    H    H         0.000     -2.903    2.444   -0.594
 NDF           CE2    C    CR16      0.000     -4.005    1.785   -2.306
 NDF           HE2    H    H         0.000     -3.270    2.148   -3.014
 NDF           CZ     C    CR16      0.000     -5.151    1.161   -2.759
 NDF           HZ     H    H         0.000     -5.316    1.038   -3.823
 NDF           CE1    C    CR16      0.000     -6.088    0.694   -1.856
 NDF           HE1    H    H         0.000     -6.986    0.205   -2.212
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
 NDF      O2     n/a    C1     START
 NDF      C1     O2     C2     .
 NDF      O1     C1     .      .
 NDF      C2     C1     N      .
 NDF      "O2'"  C2     .      .
 NDF      N      C2     CA     .
 NDF      H      N      .      .
 NDF      CA     N      CB     .
 NDF      HA     CA     .      .
 NDF      C      CA     O      .
 NDF      OXT    C      .      .
 NDF      O      C      .      .
 NDF      CB     CA     CG     .
 NDF      HB3    CB     .      .
 NDF      HB2    CB     .      .
 NDF      CG     CB     CD2    .
 NDF      CD1    CG     HD1    .
 NDF      HD1    CD1    .      .
 NDF      CD2    CG     CE2    .
 NDF      HD2    CD2    .      .
 NDF      CE2    CD2    CZ     .
 NDF      HE2    CE2    .      .
 NDF      CZ     CE2    CE1    .
 NDF      HZ     CZ     .      .
 NDF      CE1    CZ     HE1    .
 NDF      HE1    CE1    .      END
 NDF      CD1    CE1    .    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
 NDF      CD1    CE1       double      1.390    0.020
 NDF      CD1    CG        single      1.390    0.020
 NDF      HD1    CD1       single      1.083    0.020
 NDF      CE1    CZ        single      1.390    0.020
 NDF      HE1    CE1       single      1.083    0.020
 NDF      CZ     CE2       double      1.390    0.020
 NDF      HZ     CZ        single      1.083    0.020
 NDF      CE2    CD2       single      1.390    0.020
 NDF      HE2    CE2       single      1.083    0.020
 NDF      CD2    CG        double      1.390    0.020
 NDF      HD2    CD2       single      1.083    0.020
 NDF      CG     CB        single      1.511    0.020
 NDF      CB     CA        single      1.524    0.020
 NDF      HB3    CB        single      1.092    0.020
 NDF      HB2    CB        single      1.092    0.020
 NDF      C      CA        single      1.500    0.020
 NDF      CA     N         single      1.450    0.020
 NDF      HA     CA        single      1.099    0.020
 NDF      O      C         deloc       1.250    0.020
 NDF      OXT    C         deloc       1.250    0.020
 NDF      N      C2        single      1.330    0.020
 NDF      H      N         single      1.010    0.020
 NDF      "O2'"  C2        double      1.220    0.020
 NDF      C2     C1        single      1.460    0.020
 NDF      O1     C1        deloc       1.250    0.020
 NDF      C1     O2        deloc       1.250    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
 NDF      O2     C1     O1      123.000    3.000
 NDF      O2     C1     C2      120.000    3.000
 NDF      O1     C1     C2      120.000    3.000
 NDF      C1     C2     "O2'"   120.500    3.000
 NDF      C1     C2     N       120.000    3.000
 NDF      "O2'"  C2     N       123.000    3.000
 NDF      C2     N      H       120.000    3.000
 NDF      C2     N      CA      121.500    3.000
 NDF      H      N      CA      118.500    3.000
 NDF      N      CA     HA      108.550    3.000
 NDF      N      CA     C       111.600    3.000
 NDF      N      CA     CB      110.000    3.000
 NDF      HA     CA     C       108.810    3.000
 NDF      HA     CA     CB      108.340    3.000
 NDF      C      CA     CB      109.470    3.000
 NDF      CA     C      OXT     118.500    3.000
 NDF      CA     C      O       118.500    3.000
 NDF      OXT    C      O       123.000    3.000
 NDF      CA     CB     HB3     109.470    3.000
 NDF      CA     CB     HB2     109.470    3.000
 NDF      CA     CB     CG      109.470    3.000
 NDF      HB3    CB     HB2     107.900    3.000
 NDF      HB3    CB     CG      109.470    3.000
 NDF      HB2    CB     CG      109.470    3.000
 NDF      CB     CG     CD1     120.000    3.000
 NDF      CB     CG     CD2     120.000    3.000
 NDF      CD1    CG     CD2     120.000    3.000
 NDF      CG     CD1    HD1     120.000    3.000
 NDF      CG     CD1    CE1     120.000    3.000
 NDF      HD1    CD1    CE1     120.000    3.000
 NDF      CG     CD2    HD2     120.000    3.000
 NDF      CG     CD2    CE2     120.000    3.000
 NDF      HD2    CD2    CE2     120.000    3.000
 NDF      CD2    CE2    HE2     120.000    3.000
 NDF      CD2    CE2    CZ      120.000    3.000
 NDF      HE2    CE2    CZ      120.000    3.000
 NDF      CE2    CZ     HZ      120.000    3.000
 NDF      CE2    CZ     CE1     120.000    3.000
 NDF      HZ     CZ     CE1     120.000    3.000
 NDF      CZ     CE1    HE1     120.000    3.000
 NDF      CZ     CE1    CD1     120.000    3.000
 NDF      HE1    CE1    CD1     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
 NDF      var_1    O2     C1     C2     N         -0.001   20.000   1
 NDF      CONST_1  C1     C2     N      CA       180.000    0.000   0
 NDF      var_2    C2     N      CA     CB      -149.980   20.000   3
 NDF      var_3    N      CA     C      O       -150.001   20.000   3
 NDF      var_4    N      CA     CB     CG        59.942   20.000   3
 NDF      var_5    CA     CB     CG     CD2      -90.265   20.000   2
 NDF      CONST_2  CB     CG     CD1    CE1      180.000    0.000   0
 NDF      CONST_3  CG     CD1    CE1    CZ         0.000    0.000   0
 NDF      CONST_4  CB     CG     CD2    CE2      180.000    0.000   0
 NDF      CONST_5  CG     CD2    CE2    CZ         0.000    0.000   0
 NDF      CONST_6  CD2    CE2    CZ     CE1        0.000    0.000   0
 NDF      CONST_7  CE2    CZ     CE1    CD1        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
 NDF      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
 NDF      plan-1    CD1       0.020
 NDF      plan-1    CE1       0.020
 NDF      plan-1    CG        0.020
 NDF      plan-1    HD1       0.020
 NDF      plan-1    CZ        0.020
 NDF      plan-1    CE2       0.020
 NDF      plan-1    CD2       0.020
 NDF      plan-1    HE1       0.020
 NDF      plan-1    HZ        0.020
 NDF      plan-1    HE2       0.020
 NDF      plan-1    HD2       0.020
 NDF      plan-1    CB        0.020
 NDF      plan-2    C         0.020
 NDF      plan-2    CA        0.020
 NDF      plan-2    O         0.020
 NDF      plan-2    OXT       0.020
 NDF      plan-3    N         0.020
 NDF      plan-3    CA        0.020
 NDF      plan-3    C2        0.020
 NDF      plan-3    H         0.020
 NDF      plan-4    C2        0.020
 NDF      plan-4    N         0.020
 NDF      plan-4    "O2'"     0.020
 NDF      plan-4    C1        0.020
 NDF      plan-4    H         0.020
 NDF      plan-5    C1        0.020
 NDF      plan-5    C2        0.020
 NDF      plan-5    O1        0.020
 NDF      plan-5    O2        0.020
# ------------------------------------------------------
