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
DUC      DUC 'DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE  ' non-polymer        14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DUC
#
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
 DUC           O4     O    O         0.000      0.000    0.000    0.000
 DUC           C4     C    C         0.000     -1.043   -0.103    0.609
 DUC           N3     N    NH1       0.000     -2.215    0.086   -0.025
 DUC           HN3    H    H         0.000     -2.220    0.249   -1.022
 DUC           C5     C    CH2       0.000     -1.028   -0.437    2.079
 DUC           H51    H    H         0.000     -0.083   -0.109    2.519
 DUC           H52    H    H         0.000     -1.133   -1.516    2.210
 DUC           C6     C    CH2       0.000     -2.189    0.278    2.770
 DUC           H61    H    H         0.000     -1.965    1.344    2.848
 DUC           H62    H    H         0.000     -2.328   -0.137    3.770
 DUC           N1     N    NH1       0.000     -3.413    0.092    1.988
 DUC           HN1    H    H         0.000     -4.298   -0.013    2.464
 DUC           C2     C    C         0.000     -3.376    0.059    0.647
 DUC           O2     O    O         0.000     -4.419    0.007    0.026
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
 DUC      O4     n/a    C4     START
 DUC      C4     O4     C5     .
 DUC      N3     C4     HN3    .
 DUC      HN3    N3     .      .
 DUC      C5     C4     C6     .
 DUC      H51    C5     .      .
 DUC      H52    C5     .      .
 DUC      C6     C5     N1     .
 DUC      H61    C6     .      .
 DUC      H62    C6     .      .
 DUC      N1     C6     C2     .
 DUC      HN1    N1     .      .
 DUC      C2     N1     O2     .
 DUC      O2     C2     .      END
 DUC      N3     C2     .    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
 DUC      N3     C2        single      1.330    0.020
 DUC      N3     C4        single      1.330    0.020
 DUC      HN3    N3        single      1.010    0.020
 DUC      O2     C2        double      1.220    0.020
 DUC      C2     N1        single      1.330    0.020
 DUC      N1     C6        single      1.450    0.020
 DUC      HN1    N1        single      1.010    0.020
 DUC      C6     C5        single      1.524    0.020
 DUC      H61    C6        single      1.092    0.020
 DUC      H62    C6        single      1.092    0.020
 DUC      C5     C4        single      1.510    0.020
 DUC      H51    C5        single      1.092    0.020
 DUC      H52    C5        single      1.092    0.020
 DUC      C4     O4        double      1.220    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
 DUC      O4     C4     N3      123.000    3.000
 DUC      O4     C4     C5      120.500    3.000
 DUC      N3     C4     C5      116.500    3.000
 DUC      C4     N3     HN3     120.000    3.000
 DUC      C4     N3     C2      120.000    3.000
 DUC      HN3    N3     C2      120.000    3.000
 DUC      C4     C5     H51     109.470    3.000
 DUC      C4     C5     H52     109.470    3.000
 DUC      C4     C5     C6      109.470    3.000
 DUC      H51    C5     H52     107.900    3.000
 DUC      H51    C5     C6      109.470    3.000
 DUC      H52    C5     C6      109.470    3.000
 DUC      C5     C6     H61     109.470    3.000
 DUC      C5     C6     H62     109.470    3.000
 DUC      C5     C6     N1      112.000    3.000
 DUC      H61    C6     H62     107.900    3.000
 DUC      H61    C6     N1      109.470    3.000
 DUC      H62    C6     N1      109.470    3.000
 DUC      C6     N1     HN1     118.500    3.000
 DUC      C6     N1     C2      121.500    3.000
 DUC      HN1    N1     C2      120.000    3.000
 DUC      N1     C2     O2      123.000    3.000
 DUC      N1     C2     N3      120.000    3.000
 DUC      O2     C2     N3      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
 DUC      CONST_1  O4     C4     N3     C2       180.000    0.000   0
 DUC      CONST_2  C4     N3     C2     N1         0.000    0.000   0
 DUC      var_1    O4     C4     C5     C6       150.000   20.000   3
 DUC      var_2    C4     C5     C6     N1        60.000   20.000   3
 DUC      var_3    C5     C6     N1     C2       -30.000   20.000   3
 DUC      CONST_3  C6     N1     C2     O2       180.000    0.000   0
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
 DUC      plan-1    N3        0.020
 DUC      plan-1    C2        0.020
 DUC      plan-1    C4        0.020
 DUC      plan-1    HN3       0.020
 DUC      plan-2    C2        0.020
 DUC      plan-2    N3        0.020
 DUC      plan-2    O2        0.020
 DUC      plan-2    N1        0.020
 DUC      plan-2    HN3       0.020
 DUC      plan-2    HN1       0.020
 DUC      plan-3    N1        0.020
 DUC      plan-3    C2        0.020
 DUC      plan-3    C6        0.020
 DUC      plan-3    HN1       0.020
 DUC      plan-4    C4        0.020
 DUC      plan-4    N3        0.020
 DUC      plan-4    C5        0.020
 DUC      plan-4    O4        0.020
 DUC      plan-4    HN3       0.020
# ------------------------------------------------------
