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
WBU      WBU '5-AMINO-1H-PYRIMIDINE-2,4-DIONE     ' non-polymer        14   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WBU
#
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
 WBU           O4     O    O         0.000      0.000    0.000    0.000
 WBU           C4     C    CR6       0.000     -1.188    0.001   -0.264
 WBU           N3     N    NR16      0.000     -1.600   -0.002   -1.548
 WBU           H3     H    H         0.000     -0.899   -0.007   -2.316
 WBU           C2     C    CR6       0.000     -2.914    0.000   -1.841
 WBU           O2     O    O         0.000     -3.267    0.000   -3.005
 WBU           C5     C    CR6       0.000     -2.154   -0.001    0.777
 WBU           N01    N    NH2       0.000     -1.749   -0.001    2.125
 WBU           H012   H    H         0.000     -2.436    0.000    2.879
 WBU           H011   H    H         0.000     -0.761   -0.003    2.376
 WBU           C6     C    CR16      0.000     -3.468    0.000    0.455
 WBU           H6     H    H         0.000     -4.221    0.000    1.233
 WBU           N1     N    NR16      0.000     -3.841    0.001   -0.867
 WBU           H1     H    H         0.000     -4.850    0.003   -1.117
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
 WBU      O4     n/a    C4     START
 WBU      C4     O4     C5     .
 WBU      N3     C4     C2     .
 WBU      H3     N3     .      .
 WBU      C2     N3     O2     .
 WBU      O2     C2     .      .
 WBU      C5     C4     C6     .
 WBU      N01    C5     H011   .
 WBU      H012   N01    .      .
 WBU      H011   N01    .      .
 WBU      C6     C5     N1     .
 WBU      H6     C6     .      .
 WBU      N1     C6     H1     .
 WBU      H1     N1     .      END
 WBU      N1     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
 WBU      N1     C2        single      1.337    0.020
 WBU      N1     C6        single      1.337    0.020
 WBU      H1     N1        single      1.040    0.020
 WBU      O2     C2        double      1.250    0.020
 WBU      C2     N3        single      1.337    0.020
 WBU      N3     C4        single      1.337    0.020
 WBU      H3     N3        single      1.040    0.020
 WBU      C4     O4        double      1.250    0.020
 WBU      C5     C4        single      1.487    0.020
 WBU      C6     C5        double      1.390    0.020
 WBU      N01    C5        single      1.355    0.020
 WBU      H6     C6        single      1.083    0.020
 WBU      H011   N01       single      1.010    0.020
 WBU      H012   N01       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
 WBU      O4     C4     N3      120.000    3.000
 WBU      O4     C4     C5      120.000    3.000
 WBU      N3     C4     C5      120.000    3.000
 WBU      C4     N3     H3      120.000    3.000
 WBU      C4     N3     C2      120.000    3.000
 WBU      H3     N3     C2      120.000    3.000
 WBU      N3     C2     O2      120.000    3.000
 WBU      N3     C2     N1      120.000    3.000
 WBU      O2     C2     N1      120.000    3.000
 WBU      C4     C5     N01     120.000    3.000
 WBU      C4     C5     C6      120.000    3.000
 WBU      N01    C5     C6      120.000    3.000
 WBU      C5     N01    H012    120.000    3.000
 WBU      C5     N01    H011    120.000    3.000
 WBU      H012   N01    H011    120.000    3.000
 WBU      C5     C6     H6      120.000    3.000
 WBU      C5     C6     N1      120.000    3.000
 WBU      H6     C6     N1      120.000    3.000
 WBU      C6     N1     H1      120.000    3.000
 WBU      C6     N1     C2      120.000    3.000
 WBU      H1     N1     C2      120.000    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
 WBU      CONST_1  O4     C4     N3     C2       180.000    0.000   0
 WBU      CONST_2  C4     N3     C2     O2       180.000    0.000   0
 WBU      CONST_3  O4     C4     C5     C6       180.000    0.000   0
 WBU      CONST_4  C4     C5     N01    H011      -0.209    0.000   0
 WBU      CONST_5  C4     C5     C6     N1         0.000    0.000   0
 WBU      CONST_6  C5     C6     N1     C2         0.000    0.000   0
 WBU      CONST_7  C6     N1     C2     N3         0.000    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
 WBU      plan-1    N1        0.020
 WBU      plan-1    C2        0.020
 WBU      plan-1    C6        0.020
 WBU      plan-1    H1        0.020
 WBU      plan-1    N3        0.020
 WBU      plan-1    C4        0.020
 WBU      plan-1    C5        0.020
 WBU      plan-1    O2        0.020
 WBU      plan-1    H3        0.020
 WBU      plan-1    O4        0.020
 WBU      plan-1    N01       0.020
 WBU      plan-1    H6        0.020
 WBU      plan-1    H012      0.020
 WBU      plan-1    H011      0.020
 WBU      plan-2    N01       0.020
 WBU      plan-2    C5        0.020
 WBU      plan-2    H011      0.020
 WBU      plan-2    H012      0.020
# ------------------------------------------------------
