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
URE      URE 'UREA                                ' non-polymer         8   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_URE
#
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
 URE           O      O    O         0.000      0.000    0.000    0.000
 URE           C      C    C         0.000     -1.215    0.000    0.000
 URE           N2     N    NH2       0.000     -1.888   -1.167    0.000
 URE           HN22   H    H         0.000     -2.901   -1.172    0.000
 URE           HN21   H    H         0.000     -1.385   -2.046    0.000
 URE           N1     N    NH2       0.000     -1.888   -1.167    0.000
 URE           HN12   H    H         0.000     -2.901   -1.172    0.000
 URE           HN11   H    H         0.000     -1.385   -2.046    0.000
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
 URE      O      n/a    C      START
 URE      C      O      N1     .
 URE      N2     C      HN21   .
 URE      HN22   N2     .      .
 URE      HN21   N2     .      .
 URE      N1     C      HN11   .
 URE      HN12   N1     .      .
 URE      HN11   N1     .      END
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
 URE      C      O         double      1.220    0.020
 URE      N1     C         single      1.332    0.020
 URE      N2     C         single      1.332    0.020
 URE      HN11   N1        single      1.010    0.020
 URE      HN12   N1        single      1.010    0.020
 URE      HN21   N2        single      1.010    0.020
 URE      HN22   N2        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
 URE      O      C      N2      123.000    3.000
 URE      O      C      N1      123.000    3.000
 URE      N2     C      N1      120.000    3.000
 URE      C      N2     HN22    120.000    3.000
 URE      C      N2     HN21    120.000    3.000
 URE      HN22   N2     HN21    120.000    3.000
 URE      C      N1     HN12    120.000    3.000
 URE      C      N1     HN11    120.000    3.000
 URE      HN12   N1     HN11    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
 URE      CONST_1  O      C      N2     HN21       0.000    0.000   0
 URE      CONST_2  O      C      N1     HN11       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
 URE      plan-1    C         0.020
 URE      plan-1    O         0.020
 URE      plan-1    N1        0.020
 URE      plan-1    N2        0.020
 URE      plan-1    HN12      0.020
 URE      plan-1    HN11      0.020
 URE      plan-1    HN22      0.020
 URE      plan-1    HN21      0.020
 URE      plan-2    N1        0.020
 URE      plan-2    C         0.020
 URE      plan-2    HN11      0.020
 URE      plan-2    HN12      0.020
 URE      plan-3    N2        0.020
 URE      plan-3    C         0.020
 URE      plan-3    HN21      0.020
 URE      plan-3    HN22      0.020
# ------------------------------------------------------
