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
DPN      DPN 'D-PHENYLALANINE                     ' peptide            22  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPN
#
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
 DPN           N      N    NH2       0.000      0.000    0.000    0.000
 DPN           HN1    H    H         0.000      0.589    0.326    0.757
 DPN           HN2    H    H         0.000      0.389   -0.082   -0.932
 DPN           CA     C    CH1       0.000     -1.404   -0.351    0.251
 DPN           HA     H    H         0.000     -1.592   -1.377   -0.094
 DPN           CB     C    CH2       0.000     -2.316    0.617   -0.506
 DPN           HB2    H    H         0.000     -2.068    1.643   -0.228
 DPN           HB3    H    H         0.000     -3.357    0.413   -0.249
 DPN           CG     C    CR6       0.000     -2.119    0.436   -1.989
 DPN           CD2    C    CR16      0.000     -1.165    1.183   -2.656
 DPN           HD2    H    H         0.000     -0.559    1.898   -2.113
 DPN           CE2    C    CR16      0.000     -0.985    1.017   -4.016
 DPN           HE2    H    H         0.000     -0.239    1.603   -4.539
 DPN           CZ     C    CR16      0.000     -1.757    0.104   -4.710
 DPN           HZ     H    H         0.000     -1.613   -0.030   -5.775
 DPN           CE1    C    CR16      0.000     -2.714   -0.639   -4.043
 DPN           HE1    H    H         0.000     -3.321   -1.352   -4.587
 DPN           CD1    C    CR16      0.000     -2.894   -0.473   -2.683
 DPN           HD1    H    H         0.000     -3.644   -1.054   -2.161
 DPN           C      C    C         0.000     -1.689   -0.257    1.728
 DPN           O      O    OC       -0.500     -0.940    0.418    2.468
 DPN           OXT    O    OC       -0.500     -2.675   -0.854    2.215
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
 DPN      N      n/a    CA     START
 DPN      HN1    N      .      .
 DPN      HN2    N      .      .
 DPN      CA     N      C      .
 DPN      HA     CA     .      .
 DPN      CB     CA     CG     .
 DPN      HB2    CB     .      .
 DPN      HB3    CB     .      .
 DPN      CG     CB     CD2    .
 DPN      CD2    CG     CE2    .
 DPN      HD2    CD2    .      .
 DPN      CE2    CD2    CZ     .
 DPN      HE2    CE2    .      .
 DPN      CZ     CE2    CE1    .
 DPN      HZ     CZ     .      .
 DPN      CE1    CZ     CD1    .
 DPN      HE1    CE1    .      .
 DPN      CD1    CE1    HD1    .
 DPN      HD1    CD1    .      .
 DPN      C      CA     .      END
 DPN      O      C      .      .
 DPN      OXT    C      .      .
 DPN      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
 DPN      CA     N         single      1.450    0.020
 DPN      C      CA        single      1.500    0.020
 DPN      CB     CA        single      1.524    0.020
 DPN      HA     CA        single      1.099    0.020
 DPN      O      C         deloc       1.250    0.020
 DPN      OXT    C         deloc       1.250    0.020
 DPN      CG     CB        single      1.511    0.020
 DPN      HB2    CB        single      1.092    0.020
 DPN      HB3    CB        single      1.092    0.020
 DPN      CG     CD1       double      1.390    0.020
 DPN      CD2    CG        single      1.390    0.020
 DPN      CD1    CE1       single      1.390    0.020
 DPN      HD1    CD1       single      1.083    0.020
 DPN      CE2    CD2       double      1.390    0.020
 DPN      HD2    CD2       single      1.083    0.020
 DPN      CE1    CZ        double      1.390    0.020
 DPN      HE1    CE1       single      1.083    0.020
 DPN      CZ     CE2       single      1.390    0.020
 DPN      HE2    CE2       single      1.083    0.020
 DPN      HZ     CZ        single      1.083    0.020
 DPN      HN1    N         single      1.010    0.020
 DPN      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
 DPN      HN1    N      HN2     120.000    3.000
 DPN      HN1    N      CA      120.000    3.000
 DPN      HN2    N      CA      120.000    3.000
 DPN      N      CA     HA      109.470    3.000
 DPN      N      CA     CB      109.470    3.000
 DPN      N      CA     C       109.470    3.000
 DPN      HA     CA     CB      108.340    3.000
 DPN      HA     CA     C       108.810    3.000
 DPN      CB     CA     C       109.470    3.000
 DPN      CA     CB     HB2     109.470    3.000
 DPN      CA     CB     HB3     109.470    3.000
 DPN      CA     CB     CG      109.470    3.000
 DPN      HB2    CB     HB3     107.900    3.000
 DPN      HB2    CB     CG      109.470    3.000
 DPN      HB3    CB     CG      109.470    3.000
 DPN      CB     CG     CD2     120.000    3.000
 DPN      CB     CG     CD1     120.000    3.000
 DPN      CD2    CG     CD1     120.000    3.000
 DPN      CG     CD2    HD2     120.000    3.000
 DPN      CG     CD2    CE2     120.000    3.000
 DPN      HD2    CD2    CE2     120.000    3.000
 DPN      CD2    CE2    HE2     120.000    3.000
 DPN      CD2    CE2    CZ      120.000    3.000
 DPN      HE2    CE2    CZ      120.000    3.000
 DPN      CE2    CZ     HZ      120.000    3.000
 DPN      CE2    CZ     CE1     120.000    3.000
 DPN      HZ     CZ     CE1     120.000    3.000
 DPN      CZ     CE1    HE1     120.000    3.000
 DPN      CZ     CE1    CD1     120.000    3.000
 DPN      HE1    CE1    CD1     120.000    3.000
 DPN      CE1    CD1    HD1     120.000    3.000
 DPN      CE1    CD1    CG      120.000    3.000
 DPN      HD1    CD1    CG      120.000    3.000
 DPN      CA     C      O       118.500    3.000
 DPN      CA     C      OXT     118.500    3.000
 DPN      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
 DPN      var_1    HN2    N      CA     C        175.000   20.000   1
 DPN      var_2    N      CA     CB     CG        65.009   20.000   3
 DPN      var_3    CA     CB     CG     CD2      -90.230   20.000   2
 DPN      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 DPN      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 DPN      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 DPN      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 DPN      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 DPN      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
 DPN      chir_01  CA     N      C      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
 DPN      plan-1    N         0.020
 DPN      plan-1    CA        0.020
 DPN      plan-1    HN1       0.020
 DPN      plan-1    HN2       0.020
 DPN      plan-2    C         0.020
 DPN      plan-2    CA        0.020
 DPN      plan-2    O         0.020
 DPN      plan-2    OXT       0.020
 DPN      plan-3    CG        0.020
 DPN      plan-3    CB        0.020
 DPN      plan-3    CD1       0.020
 DPN      plan-3    CD2       0.020
 DPN      plan-3    CE1       0.020
 DPN      plan-3    CE2       0.020
 DPN      plan-3    CZ        0.020
 DPN      plan-3    HD1       0.020
 DPN      plan-3    HD2       0.020
 DPN      plan-3    HE1       0.020
 DPN      plan-3    HE2       0.020
 DPN      plan-3    HZ        0.020
# ------------------------------------------------------
