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
URO      URO '(2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACI' non-polymer        15  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_URO
#
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
 URO           OAB    O    OC       -0.500      0.000    0.000    0.000
 URO           CAI    C    C         0.000     -0.853    0.000   -0.915
 URO           OAA    O    OC       -0.500     -0.488   -0.001   -2.111
 URO           CAC    C    C1        0.000     -2.232    0.000   -0.596
 URO           HAC    H    H         0.000     -2.547    0.000    0.434
 URO           CAD    C    C1        0.000     -3.155    0.000   -1.585
 URO           HAD    H    H         0.000     -2.841    0.000   -2.615
 URO           CAJ    C    CR5       0.000     -4.583    0.000   -1.254
 URO           NAG    N    NRD5      0.000     -5.119   -0.003   -0.007
 URO           CAE    C    CR15      0.000     -6.418    0.001   -0.102
 URO           HAE    H    H         0.000     -7.109    0.005    0.731
 URO           NAH    N    NR15      0.000     -6.767    0.000   -1.415
 URO           HAH    H    H         0.000     -7.736   -0.001   -1.793
 URO           CAF    C    CR15      0.000     -5.621    0.000   -2.146
 URO           HAF    H    H         0.000     -5.543    0.000   -3.226
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
 URO      OAB    n/a    CAI    START
 URO      CAI    OAB    CAC    .
 URO      OAA    CAI    .      .
 URO      CAC    CAI    CAD    .
 URO      HAC    CAC    .      .
 URO      CAD    CAC    CAJ    .
 URO      HAD    CAD    .      .
 URO      CAJ    CAD    NAG    .
 URO      NAG    CAJ    CAE    .
 URO      CAE    NAG    NAH    .
 URO      HAE    CAE    .      .
 URO      NAH    CAE    CAF    .
 URO      HAH    NAH    .      .
 URO      CAF    NAH    HAF    .
 URO      HAF    CAF    .      END
 URO      CAJ    CAF    .    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
 URO      OAA    CAI       deloc       1.250    0.020
 URO      CAI    OAB       deloc       1.250    0.020
 URO      CAC    CAI       single      1.475    0.020
 URO      CAD    CAC       double      1.330    0.020
 URO      HAC    CAC       single      1.077    0.020
 URO      CAJ    CAD       single      1.483    0.020
 URO      HAD    CAD       single      1.077    0.020
 URO      CAJ    CAF       double      1.387    0.020
 URO      NAG    CAJ       single      1.350    0.020
 URO      CAF    NAH       single      1.350    0.020
 URO      HAF    CAF       single      1.083    0.020
 URO      NAH    CAE       single      1.350    0.020
 URO      HAH    NAH       single      1.040    0.020
 URO      CAE    NAG       double      1.350    0.020
 URO      HAE    CAE       single      1.083    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
 URO      OAB    CAI    OAA     123.000    3.000
 URO      OAB    CAI    CAC     120.000    3.000
 URO      OAA    CAI    CAC     120.000    3.000
 URO      CAI    CAC    HAC     120.000    3.000
 URO      CAI    CAC    CAD     120.000    3.000
 URO      HAC    CAC    CAD     120.000    3.000
 URO      CAC    CAD    HAD     120.000    3.000
 URO      CAC    CAD    CAJ     120.000    3.000
 URO      HAD    CAD    CAJ     120.000    3.000
 URO      CAD    CAJ    NAG     108.000    3.000
 URO      CAD    CAJ    CAF     108.000    3.000
 URO      NAG    CAJ    CAF     108.000    3.000
 URO      CAJ    NAG    CAE     108.000    3.000
 URO      NAG    CAE    HAE     126.000    3.000
 URO      NAG    CAE    NAH     108.000    3.000
 URO      HAE    CAE    NAH     126.000    3.000
 URO      CAE    NAH    HAH     126.000    3.000
 URO      CAE    NAH    CAF     108.000    3.000
 URO      HAH    NAH    CAF     126.000    3.000
 URO      NAH    CAF    HAF     126.000    3.000
 URO      NAH    CAF    CAJ     108.000    3.000
 URO      HAF    CAF    CAJ     126.000    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
 URO      var_1    OAB    CAI    CAC    CAD      180.000   20.000   1
 URO      CONST_1  CAI    CAC    CAD    CAJ      180.000    0.000   0
 URO      var_2    CAC    CAD    CAJ    NAG       -0.157   20.000   1
 URO      CONST_2  CAD    CAJ    CAF    NAH      180.000    0.000   0
 URO      CONST_3  CAD    CAJ    NAG    CAE      180.000    0.000   0
 URO      CONST_4  CAJ    NAG    CAE    NAH        0.000    0.000   0
 URO      CONST_5  NAG    CAE    NAH    CAF        0.000    0.000   0
 URO      CONST_6  CAE    NAH    CAF    CAJ        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
 URO      plan-1    CAI       0.020
 URO      plan-1    OAA       0.020
 URO      plan-1    OAB       0.020
 URO      plan-1    CAC       0.020
 URO      plan-1    HAC       0.020
 URO      plan-2    CAC       0.020
 URO      plan-2    CAI       0.020
 URO      plan-2    CAD       0.020
 URO      plan-2    HAC       0.020
 URO      plan-2    CAJ       0.020
 URO      plan-2    HAD       0.020
 URO      plan-3    CAJ       0.020
 URO      plan-3    CAD       0.020
 URO      plan-3    CAF       0.020
 URO      plan-3    NAG       0.020
 URO      plan-3    NAH       0.020
 URO      plan-3    CAE       0.020
 URO      plan-3    HAF       0.020
 URO      plan-3    HAH       0.020
 URO      plan-3    HAE       0.020
 URO      plan-3    HAD       0.020
# ------------------------------------------------------
