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
URB      URB '5-bromopyrimidine-2,4(1H,3H)-dione  ' non-polymer        12   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_URB
#
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
 URB           O2     O    O         0.000      0.000    0.000    0.000
 URB           C2     C    CR6       0.000     -1.214    0.072    0.000
 URB           N3     N    NR16      0.000     -1.945   -1.057    0.004
 URB           HN3    H    H         0.000     -1.470   -1.982    0.012
 URB           C4     C    CR6       0.000     -3.292   -0.995   -0.001
 URB           O4     O    O         0.000     -3.954   -2.017   -0.002
 URB           N1     N    NR16      0.000     -1.806    1.280    0.000
 URB           HN1    H    H         0.000     -1.222    2.140    0.001
 URB           C6     C    CR16      0.000     -3.171    1.387    0.000
 URB           H6     H    H         0.000     -3.640    2.363    0.000
 URB           C5     C    CR6       0.000     -3.930    0.270   -0.001
 URB           BR     BR   BR        0.000     -5.817    0.391   -0.001
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
 URB      O2     n/a    C2     START
 URB      C2     O2     N1     .
 URB      N3     C2     C4     .
 URB      HN3    N3     .      .
 URB      C4     N3     O4     .
 URB      O4     C4     .      .
 URB      N1     C2     C6     .
 URB      HN1    N1     .      .
 URB      C6     N1     C5     .
 URB      H6     C6     .      .
 URB      C5     C6     BR     .
 URB      BR     C5     .      END
 URB      C4     C5     .    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
 URB      O4     C4        double      1.250    0.020
 URB      C4     C5        single      1.487    0.020
 URB      C4     N3        single      1.337    0.020
 URB      BR     C5        single      1.890    0.020
 URB      C5     C6        double      1.390    0.020
 URB      C6     N1        single      1.337    0.020
 URB      N1     C2        single      1.337    0.020
 URB      C2     O2        double      1.250    0.020
 URB      N3     C2        single      1.337    0.020
 URB      H6     C6        single      1.083    0.020
 URB      HN1    N1        single      1.040    0.020
 URB      HN3    N3        single      1.040    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
 URB      O2     C2     N3      120.000    3.000
 URB      O2     C2     N1      120.000    3.000
 URB      N3     C2     N1      120.000    3.000
 URB      C2     N3     HN3     120.000    3.000
 URB      C2     N3     C4      120.000    3.000
 URB      HN3    N3     C4      120.000    3.000
 URB      N3     C4     O4      120.000    3.000
 URB      N3     C4     C5      120.000    3.000
 URB      O4     C4     C5      120.000    3.000
 URB      C2     N1     HN1     120.000    3.000
 URB      C2     N1     C6      120.000    3.000
 URB      HN1    N1     C6      120.000    3.000
 URB      N1     C6     H6      120.000    3.000
 URB      N1     C6     C5      120.000    3.000
 URB      H6     C6     C5      120.000    3.000
 URB      C6     C5     BR      120.000    3.000
 URB      C6     C5     C4      120.000    3.000
 URB      BR     C5     C4      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
 URB      CONST_1  O2     C2     N3     C4       180.000    0.000   0
 URB      CONST_2  C2     N3     C4     O4       180.000    0.000   0
 URB      CONST_3  N3     C4     C5     C6         0.000    0.000   0
 URB      CONST_4  O2     C2     N1     C6       180.000    0.000   0
 URB      CONST_5  C2     N1     C6     C5         0.000    0.000   0
 URB      CONST_6  N1     C6     C5     BR       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
 URB      plan-1    C4        0.020
 URB      plan-1    O4        0.020
 URB      plan-1    C5        0.020
 URB      plan-1    N3        0.020
 URB      plan-1    C6        0.020
 URB      plan-1    N1        0.020
 URB      plan-1    C2        0.020
 URB      plan-1    BR        0.020
 URB      plan-1    H6        0.020
 URB      plan-1    HN1       0.020
 URB      plan-1    O2        0.020
 URB      plan-1    HN3       0.020
# ------------------------------------------------------
