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
2FU      2FU 'BUT-2-ENEDIAL                       ' non-polymer        10   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2FU
#
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
 2FU           O8     O    O         0.000      0.000    0.000    0.000
 2FU           C7     C    C1        0.000     -0.855    0.000   -0.860
 2FU           H7     H    H         0.000     -0.573    0.000   -1.899
 2FU           C5     C    C1        0.000     -2.275    0.000   -0.486
 2FU           H5     H    H         0.000     -2.558    0.000    0.554
 2FU           C1     C    C1        0.000     -3.225    0.000   -1.441
 2FU           H1     H    H         0.000     -2.943    0.000   -2.480
 2FU           C2     C    C1        0.000     -4.645    0.000   -1.066
 2FU           H2     H    H         0.000     -4.928    0.000   -0.027
 2FU           O3     O    O         0.000     -5.501    0.000   -1.926
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
 2FU      O8     n/a    C7     START
 2FU      C7     O8     C5     .
 2FU      H7     C7     .      .
 2FU      C5     C7     C1     .
 2FU      H5     C5     .      .
 2FU      C1     C5     C2     .
 2FU      H1     C1     .      .
 2FU      C2     C1     O3     .
 2FU      H2     C2     .      .
 2FU      O3     C2     .      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
 2FU      C2     C1        single      1.460    0.020
 2FU      C1     C5        double      1.330    0.020
 2FU      H1     C1        single      1.077    0.020
 2FU      O3     C2        double      1.220    0.020
 2FU      H2     C2        single      1.077    0.020
 2FU      C5     C7        single      1.460    0.020
 2FU      C7     O8        double      1.220    0.020
 2FU      H7     C7        single      1.077    0.020
 2FU      H5     C5        single      1.077    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
 2FU      O8     C7     H7      123.000    3.000
 2FU      O8     C7     C5      120.000    3.000
 2FU      H7     C7     C5      120.000    3.000
 2FU      C7     C5     H5      120.000    3.000
 2FU      C7     C5     C1      120.000    3.000
 2FU      H5     C5     C1      120.000    3.000
 2FU      C5     C1     H1      120.000    3.000
 2FU      C5     C1     C2      120.000    3.000
 2FU      H1     C1     C2      120.000    3.000
 2FU      C1     C2     H2      120.000    3.000
 2FU      C1     C2     O3      120.000    3.000
 2FU      H2     C2     O3      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
 2FU      var_1    O8     C7     C5     C1       180.000   20.000   1
 2FU      CONST_1  C7     C5     C1     C2       180.000    0.000   0
 2FU      var_2    C5     C1     C2     O3       180.000   20.000   1
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
 2FU      plan-1    C1        0.020
 2FU      plan-1    C2        0.020
 2FU      plan-1    C5        0.020
 2FU      plan-1    H1        0.020
 2FU      plan-1    C7        0.020
 2FU      plan-1    H5        0.020
 2FU      plan-1    H2        0.020
 2FU      plan-1    H7        0.020
 2FU      plan-2    C2        0.020
 2FU      plan-2    C1        0.020
 2FU      plan-2    O3        0.020
 2FU      plan-2    H2        0.020
 2FU      plan-2    H1        0.020
 2FU      plan-3    C7        0.020
 2FU      plan-3    C5        0.020
 2FU      plan-3    O8        0.020
 2FU      plan-3    H7        0.020
 2FU      plan-3    H5        0.020
# ------------------------------------------------------
