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
CUD      CUD '3-(4-amino-2-oxopyrimidin-1(2H)-yl)-' peptide            23  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CUD
#
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
 CUD           N      N    NH2       0.000      0.000    0.000    0.000
 CUD           HN1    H    H         0.000      0.861   -0.493   -0.205
 CUD           HN2    H    H         0.000     -0.583   -0.317    0.766
 CUD           CA     C    CH1       0.000     -0.399    1.163   -0.805
 CUD           HA     H    H         0.000     -0.569    2.025   -0.145
 CUD           CB     C    CH2       0.000     -1.687    0.840   -1.564
 CUD           HB     H    H         0.000     -1.495    0.043   -2.285
 CUD           HBA    H    H         0.000     -2.031    1.732   -2.092
 CUD           N1     N    NR6       0.000     -2.717    0.405   -0.616
 CUD           C6     C    CR16      0.000     -3.548    1.324   -0.050
 CUD           H6     H    H         0.000     -3.453    2.374   -0.297
 CUD           C5     C    CR16      0.000     -4.495    0.910    0.825
 CUD           H5     H    H         0.000     -5.165    1.623    1.289
 CUD           C4     C    CR6       0.000     -4.597   -0.465    1.121
 CUD           N4     N    NH2       0.000     -5.553   -0.914    2.001
 CUD           HN42   H    H         0.000     -6.191   -0.261    2.442
 CUD           HN41   H    H         0.000     -5.628   -1.902    2.216
 CUD           N3     N    NRD6      0.000     -3.765   -1.324    0.546
 CUD           C2     C    CR6       0.000     -2.835   -0.900   -0.309
 CUD           O2     O    O         0.000     -2.081   -1.709   -0.825
 CUD           C      C    C         0.000      0.695    1.492   -1.789
 CUD           O      O    OC       -0.500      1.547    0.626   -2.090
 CUD           OXT    O    OC       -0.500      0.750    2.630   -2.305
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
 CUD      N      n/a    CA     START
 CUD      HN1    N      .      .
 CUD      HN2    N      .      .
 CUD      CA     N      C      .
 CUD      HA     CA     .      .
 CUD      CB     CA     N1     .
 CUD      HB     CB     .      .
 CUD      HBA    CB     .      .
 CUD      N1     CB     C6     .
 CUD      C6     N1     C5     .
 CUD      H6     C6     .      .
 CUD      C5     C6     C4     .
 CUD      H5     C5     .      .
 CUD      C4     C5     N3     .
 CUD      N4     C4     HN41   .
 CUD      HN42   N4     .      .
 CUD      HN41   N4     .      .
 CUD      N3     C4     C2     .
 CUD      C2     N3     O2     .
 CUD      O2     C2     .      .
 CUD      C      CA     .      END
 CUD      O      C      .      .
 CUD      OXT    C      .      .
 CUD      C2     N1     .    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
 CUD      C2     N3        single      1.350    0.020
 CUD      C2     N1        single      1.410    0.020
 CUD      O2     C2        double      1.250    0.020
 CUD      N4     C4        single      1.355    0.020
 CUD      C4     C5        single      1.390    0.020
 CUD      N3     C4        double      1.350    0.020
 CUD      H5     C5        single      1.083    0.020
 CUD      C5     C6        double      1.390    0.020
 CUD      H6     C6        single      1.083    0.020
 CUD      C6     N1        single      1.337    0.020
 CUD      CA     N         single      1.450    0.020
 CUD      HA     CA        single      1.099    0.020
 CUD      CB     CA        single      1.524    0.020
 CUD      C      CA        single      1.500    0.020
 CUD      N1     CB        single      1.465    0.020
 CUD      HB     CB        single      1.092    0.020
 CUD      HBA    CB        single      1.092    0.020
 CUD      OXT    C         deloc       1.250    0.020
 CUD      O      C         deloc       1.250    0.020
 CUD      HN1    N         single      1.010    0.020
 CUD      HN2    N         single      1.010    0.020
 CUD      HN41   N4        single      1.010    0.020
 CUD      HN42   N4        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
 CUD      HN1    N      HN2     120.000    3.000
 CUD      HN1    N      CA      120.000    3.000
 CUD      HN2    N      CA      120.000    3.000
 CUD      N      CA     HA      109.470    3.000
 CUD      N      CA     CB      109.470    3.000
 CUD      N      CA     C       109.470    3.000
 CUD      HA     CA     CB      108.340    3.000
 CUD      HA     CA     C       108.810    3.000
 CUD      CB     CA     C       109.470    3.000
 CUD      CA     CB     HB      109.470    3.000
 CUD      CA     CB     HBA     109.470    3.000
 CUD      CA     CB     N1      109.470    3.000
 CUD      HB     CB     HBA     107.900    3.000
 CUD      HB     CB     N1      109.470    3.000
 CUD      HBA    CB     N1      109.470    3.000
 CUD      CB     N1     C6      120.000    3.000
 CUD      CB     N1     C2      120.000    3.000
 CUD      C6     N1     C2      120.000    3.000
 CUD      N1     C6     H6      120.000    3.000
 CUD      N1     C6     C5      120.000    3.000
 CUD      H6     C6     C5      120.000    3.000
 CUD      C6     C5     H5      120.000    3.000
 CUD      C6     C5     C4      120.000    3.000
 CUD      H5     C5     C4      120.000    3.000
 CUD      C5     C4     N4      120.000    3.000
 CUD      C5     C4     N3      120.000    3.000
 CUD      N4     C4     N3      120.000    3.000
 CUD      C4     N4     HN42    120.000    3.000
 CUD      C4     N4     HN41    120.000    3.000
 CUD      HN42   N4     HN41    120.000    3.000
 CUD      C4     N3     C2      120.000    3.000
 CUD      N3     C2     O2      120.000    3.000
 CUD      N3     C2     N1      120.000    3.000
 CUD      O2     C2     N1      120.000    3.000
 CUD      CA     C      O       118.500    3.000
 CUD      CA     C      OXT     118.500    3.000
 CUD      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
 CUD      var_1    HN2    N      CA     C        175.000   20.000   1
 CUD      var_2    N      CA     CB     N1        55.007   20.000   3
 CUD      var_3    CA     CB     N1     C6        89.994   20.000   1
 CUD      CONST_1  CB     N1     C6     C5       180.000    0.000   0
 CUD      CONST_2  N1     C6     C5     C4         0.000    0.000   0
 CUD      CONST_3  C6     C5     C4     N3         0.000    0.000   0
 CUD      CONST_4  C5     C4     N4     HN41     180.000    0.000   0
 CUD      CONST_5  C5     C4     N3     C2         0.000    0.000   0
 CUD      CONST_6  C4     N3     C2     O2       180.000    0.000   0
 CUD      CONST_7  N3     C2     N1     CB       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
 CUD      chir_01  CA     N      CB     C         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
 CUD      plan-1    C2        0.020
 CUD      plan-1    N1        0.020
 CUD      plan-1    N3        0.020
 CUD      plan-1    O2        0.020
 CUD      plan-1    C4        0.020
 CUD      plan-1    C5        0.020
 CUD      plan-1    C6        0.020
 CUD      plan-1    N4        0.020
 CUD      plan-1    H5        0.020
 CUD      plan-1    H6        0.020
 CUD      plan-1    CB        0.020
 CUD      plan-1    HN42      0.020
 CUD      plan-1    HN41      0.020
 CUD      plan-2    N         0.020
 CUD      plan-2    CA        0.020
 CUD      plan-2    HN1       0.020
 CUD      plan-2    HN2       0.020
 CUD      plan-3    N4        0.020
 CUD      plan-3    C4        0.020
 CUD      plan-3    HN41      0.020
 CUD      plan-3    HN42      0.020
 CUD      plan-4    C         0.020
 CUD      plan-4    CA        0.020
 CUD      plan-4    O         0.020
 CUD      plan-4    OXT       0.020
# ------------------------------------------------------
