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
DNP      DNP '3-AMINO-ALANINE                     ' peptide            15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DNP
#
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
 DNP           N      N    NH2       0.000      0.000    0.000    0.000
 DNP           HN1    H    H         0.000      0.758   -0.047   -0.671
 DNP           HN2    H    H         0.000      0.103    0.578    0.826
 DNP           CA     C    CH1       0.000     -1.236   -0.762   -0.223
 DNP           HA     H    H         0.000     -1.343   -1.525    0.561
 DNP           CB     C    CH2       0.000     -2.435    0.187   -0.179
 DNP           HB2    H    H         0.000     -3.359   -0.390   -0.258
 DNP           HB3    H    H         0.000     -2.374    0.889   -1.013
 DNP           NG     N    NT3       1.000     -2.426    0.929    1.090
 DNP           HNG3   H    H         0.000     -2.568    0.269    1.870
 DNP           HNG2   H    H         0.000     -1.517    1.405    1.199
 DNP           HNG1   H    H         0.000     -3.185    1.627    1.082
 DNP           C      C    C         0.000     -1.176   -1.432   -1.572
 DNP           O      O    OC       -0.500     -0.384   -1.012   -2.444
 DNP           OXT    O    OC       -0.500     -1.918   -2.409   -1.819
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
 DNP      N      n/a    CA     START
 DNP      HN1    N      .      .
 DNP      HN2    N      .      .
 DNP      CA     N      C      .
 DNP      HA     CA     .      .
 DNP      CB     CA     NG     .
 DNP      HB2    CB     .      .
 DNP      HB3    CB     .      .
 DNP      NG     CB     HNG1   .
 DNP      HNG3   NG     .      .
 DNP      HNG2   NG     .      .
 DNP      HNG1   NG     .      .
 DNP      C      CA     .      END
 DNP      O      C      .      .
 DNP      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
 DNP      CA     N         single      1.450    0.020
 DNP      CB     CA        single      1.524    0.020
 DNP      C      CA        single      1.500    0.020
 DNP      HA     CA        single      1.099    0.020
 DNP      NG     CB        single      1.488    0.020
 DNP      HB2    CB        single      1.092    0.020
 DNP      HB3    CB        single      1.092    0.020
 DNP      O      C         deloc       1.250    0.020
 DNP      OXT    C         deloc       1.250    0.020
 DNP      HN1    N         single      1.010    0.020
 DNP      HN2    N         single      1.010    0.020
 DNP      HNG1   NG        single      1.033    0.020
 DNP      HNG2   NG        single      1.033    0.020
 DNP      HNG3   NG        single      1.033    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
 DNP      HN1    N      HN2     120.000    3.000
 DNP      HN1    N      CA      120.000    3.000
 DNP      HN2    N      CA      120.000    3.000
 DNP      N      CA     HA      109.470    3.000
 DNP      N      CA     CB      109.470    3.000
 DNP      N      CA     C       109.470    3.000
 DNP      HA     CA     CB      108.340    3.000
 DNP      HA     CA     C       108.810    3.000
 DNP      CB     CA     C       109.470    3.000
 DNP      CA     CB     HB2     109.470    3.000
 DNP      CA     CB     HB3     109.470    3.000
 DNP      CA     CB     NG      109.470    3.000
 DNP      HB2    CB     HB3     107.900    3.000
 DNP      HB2    CB     NG      109.470    3.000
 DNP      HB3    CB     NG      109.470    3.000
 DNP      CB     NG     HNG3    109.470    3.000
 DNP      CB     NG     HNG2    109.470    3.000
 DNP      CB     NG     HNG1    109.470    3.000
 DNP      HNG3   NG     HNG2    109.470    3.000
 DNP      HNG3   NG     HNG1    109.470    3.000
 DNP      HNG2   NG     HNG1    109.470    3.000
 DNP      CA     C      O       118.500    3.000
 DNP      CA     C      OXT     118.500    3.000
 DNP      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
 DNP      var_1    HN2    N      CA     C        175.000   20.000   1
 DNP      var_2    N      CA     CB     NG       -55.057   20.000   3
 DNP      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
 DNP      chir_01  CA     N      CB     C         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
 DNP      plan-1    N         0.020
 DNP      plan-1    CA        0.020
 DNP      plan-1    HN1       0.020
 DNP      plan-1    HN2       0.020
 DNP      plan-2    C         0.020
 DNP      plan-2    CA        0.020
 DNP      plan-2    O         0.020
 DNP      plan-2    OXT       0.020
# ------------------------------------------------------
