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
DON      DON '6-DIAZENYL-5-OXO-L-NORLEUCINE       ' peptide            22  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DON
#
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
 DON           N      N    NH2       0.000      0.000    0.000    0.000
 DON           HN1    H    H         0.000      0.456    0.322   -0.845
 DON           HN2    H    H         0.000     -0.559   -0.844   -0.027
 DON           CA     C    CH1       0.000      0.149    0.748    1.251
 DON           HA     H    H         0.000     -0.820    1.171    1.551
 DON           CB     C    CH2       0.000      0.667   -0.193    2.347
 DON           HB2    H    H         0.000      0.853    0.420    3.232
 DON           HB3    H    H         0.000      1.611   -0.609    1.989
 DON           C1E    C    CH2       0.000     -0.290   -1.330    2.704
 DON           H1E1   H    H         0.000     -0.436   -1.932    1.805
 DON           H1E2   H    H         0.000     -1.240   -0.880    2.998
 DON           C1D    C    C         0.000      0.224   -2.212    3.827
 DON           C1C    C    CH2       0.000     -0.617   -3.416    4.191
 DON           H1C1   H    H         0.000     -0.707   -4.082    3.330
 DON           H1C2   H    H         0.000     -1.611   -3.095    4.508
 DON           N1B    N    N         0.000      0.043   -4.122    5.288
 DON           N1A    N    N         0.000     -0.604   -5.125    5.644
 DON           HN1A   H    H         0.000     -0.282   -5.676    6.354
 DON           O1J    O    O         0.000      1.282   -1.946    4.398
 DON           C      C    C         0.000      1.136    1.867    0.974
 DON           O      O    OC       -0.500      1.741    2.039   -0.107
 DON           OXT    O    OC       -0.500      1.270    2.636    1.951
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
 DON      N      n/a    CA     START
 DON      HN1    N      .      .
 DON      HN2    N      .      .
 DON      CA     N      C      .
 DON      HA     CA     .      .
 DON      CB     CA     C1E    .
 DON      HB2    CB     .      .
 DON      HB3    CB     .      .
 DON      C1E    CB     C1D    .
 DON      H1E1   C1E    .      .
 DON      H1E2   C1E    .      .
 DON      C1D    C1E    O1J    .
 DON      C1C    C1D    N1B    .
 DON      H1C1   C1C    .      .
 DON      H1C2   C1C    .      .
 DON      N1B    C1C    N1A    .
 DON      N1A    N1B    HN1A   .
 DON      HN1A   N1A    .      .
 DON      O1J    C1D    .      .
 DON      C      CA     .      END
 DON      O      C      .      .
 DON      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
 DON      O      C         deloc       1.250    0.020
 DON      OXT    C         deloc       1.250    0.020
 DON      C      CA        single      1.500    0.020
 DON      CA     N         single      1.450    0.020
 DON      CB     CA        single      1.524    0.020
 DON      HA     CA        single      1.099    0.020
 DON      C1E    CB        single      1.524    0.020
 DON      HB2    CB        single      1.092    0.020
 DON      HB3    CB        single      1.092    0.020
 DON      C1D    C1E       single      1.510    0.020
 DON      H1E1   C1E       single      1.092    0.020
 DON      H1E2   C1E       single      1.092    0.020
 DON      O1J    C1D       double      1.220    0.020
 DON      C1C    C1D       single      1.510    0.020
 DON      N1B    C1C       single      1.455    0.020
 DON      H1C1   C1C       single      1.092    0.020
 DON      H1C2   C1C       single      1.092    0.020
 DON      N1A    N1B       double      1.240    0.020
 DON      HN1    N         single      1.010    0.020
 DON      HN2    N         single      1.010    0.020
 DON      HN1A   N1A       single      0.954    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
 DON      HN1    N      HN2     120.000    3.000
 DON      HN1    N      CA      120.000    3.000
 DON      HN2    N      CA      120.000    3.000
 DON      N      CA     HA      109.470    3.000
 DON      N      CA     CB      109.470    3.000
 DON      N      CA     C       109.470    3.000
 DON      HA     CA     CB      108.340    3.000
 DON      HA     CA     C       108.810    3.000
 DON      CB     CA     C       109.470    3.000
 DON      CA     CB     HB2     109.470    3.000
 DON      CA     CB     HB3     109.470    3.000
 DON      CA     CB     C1E     111.000    3.000
 DON      HB2    CB     HB3     107.900    3.000
 DON      HB2    CB     C1E     109.470    3.000
 DON      HB3    CB     C1E     109.470    3.000
 DON      CB     C1E    H1E1    109.470    3.000
 DON      CB     C1E    H1E2    109.470    3.000
 DON      CB     C1E    C1D     109.470    3.000
 DON      H1E1   C1E    H1E2    107.900    3.000
 DON      H1E1   C1E    C1D     109.470    3.000
 DON      H1E2   C1E    C1D     109.470    3.000
 DON      C1E    C1D    C1C     120.000    3.000
 DON      C1E    C1D    O1J     120.500    3.000
 DON      C1C    C1D    O1J     120.500    3.000
 DON      C1D    C1C    H1C1    109.470    3.000
 DON      C1D    C1C    H1C2    109.470    3.000
 DON      C1D    C1C    N1B     109.500    3.000
 DON      H1C1   C1C    H1C2    107.900    3.000
 DON      H1C1   C1C    N1B     109.470    3.000
 DON      H1C2   C1C    N1B     109.470    3.000
 DON      C1C    N1B    N1A     120.000    3.000
 DON      N1B    N1A    HN1A    120.000    3.000
 DON      CA     C      O       118.500    3.000
 DON      CA     C      OXT     118.500    3.000
 DON      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
 DON      var_1    HN2    N      CA     C        175.000   20.000   1
 DON      var_2    N      CA     CB     C1E      -63.773   20.000   3
 DON      var_3    CA     CB     C1E    C1D     -177.729   20.000   3
 DON      var_4    CB     C1E    C1D    O1J        3.355   20.000   3
 DON      var_5    C1E    C1D    C1C    N1B     -179.720   20.000   3
 DON      var_6    C1D    C1C    N1B    N1A      179.611   20.000   1
 DON      CONST_1  C1C    N1B    N1A    HN1A     180.000    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
 DON      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
 DON      plan-1    C         0.020
 DON      plan-1    O         0.020
 DON      plan-1    OXT       0.020
 DON      plan-1    CA        0.020
 DON      plan-2    N         0.020
 DON      plan-2    CA        0.020
 DON      plan-2    HN1       0.020
 DON      plan-2    HN2       0.020
 DON      plan-3    C1D       0.020
 DON      plan-3    C1E       0.020
 DON      plan-3    O1J       0.020
 DON      plan-3    C1C       0.020
 DON      plan-4    N1B       0.020
 DON      plan-4    C1C       0.020
 DON      plan-4    N1A       0.020
 DON      plan-4    HN1A      0.020
# ------------------------------------------------------
