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
DPP      DPP 'DIAMMINOPROPANOIC ACID              ' peptide            14   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPP
#
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
 DPP           N      N    NH2       0.000      0.000    0.000    0.000
 DPP           HN1    H    H         0.000      0.473    0.274   -0.853
 DPP           HN2    H    H         0.000      0.537   -0.111    0.852
 DPP           CA     C    CH1       0.000     -1.450   -0.235    0.001
 DPP           HA     H    H         0.000     -1.650   -1.294    0.220
 DPP           CB     C    CH2       0.000     -2.106    0.639    1.071
 DPP           HB2    H    H         0.000     -3.184    0.466    1.071
 DPP           HB3    H    H         0.000     -1.908    1.691    0.852
 DPP           NG     N    NH2       0.000     -1.553    0.299    2.390
 DPP           HNG2   H    H         0.000     -0.903   -0.472    2.488
 DPP           HNG1   H    H         0.000     -1.818    0.833    3.209
 DPP           C      C    C         0.000     -2.015    0.115   -1.349
 DPP           O      O    OC       -0.500     -1.476    1.005   -2.044
 DPP           OXT    O    OC       -0.500     -3.026   -0.485   -1.778
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
 DPP      N      n/a    CA     START
 DPP      HN1    N      .      .
 DPP      HN2    N      .      .
 DPP      CA     N      C      .
 DPP      HA     CA     .      .
 DPP      CB     CA     NG     .
 DPP      HB2    CB     .      .
 DPP      HB3    CB     .      .
 DPP      NG     CB     HNG1   .
 DPP      HNG2   NG     .      .
 DPP      HNG1   NG     .      .
 DPP      C      CA     .      END
 DPP      O      C      .      .
 DPP      OXT    C      .      .
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
 DPP      CA     N         single      1.450    0.020
 DPP      C      CA        single      1.500    0.020
 DPP      CB     CA        single      1.524    0.020
 DPP      HA     CA        single      1.099    0.020
 DPP      O      C         deloc       1.250    0.020
 DPP      OXT    C         deloc       1.250    0.020
 DPP      NG     CB        single      1.450    0.020
 DPP      HB2    CB        single      1.092    0.020
 DPP      HB3    CB        single      1.092    0.020
 DPP      HN1    N         single      1.010    0.020
 DPP      HN2    N         single      1.010    0.020
 DPP      HNG1   NG        single      1.010    0.020
 DPP      HNG2   NG        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
 DPP      HN1    N      HN2     120.000    3.000
 DPP      HN1    N      CA      120.000    3.000
 DPP      HN2    N      CA      120.000    3.000
 DPP      N      CA     HA      109.470    3.000
 DPP      N      CA     CB      109.470    3.000
 DPP      N      CA     C       109.470    3.000
 DPP      HA     CA     CB      108.340    3.000
 DPP      HA     CA     C       108.810    3.000
 DPP      CB     CA     C       109.470    3.000
 DPP      CA     CB     HB2     109.470    3.000
 DPP      CA     CB     HB3     109.470    3.000
 DPP      CA     CB     NG      109.470    3.000
 DPP      HB2    CB     HB3     107.900    3.000
 DPP      HB2    CB     NG      109.470    3.000
 DPP      HB3    CB     NG      109.470    3.000
 DPP      CB     NG     HNG2    120.000    3.000
 DPP      CB     NG     HNG1    120.000    3.000
 DPP      HNG2   NG     HNG1    120.000    3.000
 DPP      CA     C      O       118.500    3.000
 DPP      CA     C      OXT     118.500    3.000
 DPP      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
 DPP      var_1    HN2    N      CA     C        175.000   20.000   1
 DPP      var_2    N      CA     CB     NG       -60.013   20.000   3
 DPP      var_3    CA     CB     NG     HNG1     175.000   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
 DPP      chir_01  CA     N      C      CB        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
 DPP      plan-1    N         0.020
 DPP      plan-1    CA        0.020
 DPP      plan-1    HN1       0.020
 DPP      plan-1    HN2       0.020
 DPP      plan-2    C         0.020
 DPP      plan-2    CA        0.020
 DPP      plan-2    O         0.020
 DPP      plan-2    OXT       0.020
 DPP      plan-3    NG        0.020
 DPP      plan-3    CB        0.020
 DPP      plan-3    HNG1      0.020
 DPP      plan-3    HNG2      0.020
# ------------------------------------------------------
