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
FU2      FU2 'FURFURAL                            ' non-polymer        11   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FU2
#
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
 FU2           OXT    O    O         0.000      0.000    0.000    0.000
 FU2           C1     C    C1        0.000     -0.221   -1.204   -0.260
 FU2           H1     H    H         0.000      0.573   -1.910   -0.087
 FU2           C2     C    CR5       0.000     -1.453   -1.701   -0.770
 FU2           C6     C    CR15      0.000     -2.631   -1.066   -1.090
 FU2           H6     H    H         0.000     -2.844   -0.008   -1.003
 FU2           C5     C    CR15      0.000     -3.508   -2.075   -1.553
 FU2           H5     H    H         0.000     -4.528   -1.945   -1.894
 FU2           C4     C    CR15      0.000     -2.804   -3.255   -1.485
 FU2           H4     H    H         0.000     -3.194   -4.224   -1.771
 FU2           O3     O    O2        0.000     -1.550   -3.035   -1.007
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
 FU2      OXT    n/a    C1     START
 FU2      C1     OXT    C2     .
 FU2      H1     C1     .      .
 FU2      C2     C1     C6     .
 FU2      C6     C2     C5     .
 FU2      H6     C6     .      .
 FU2      C5     C6     C4     .
 FU2      H5     C5     .      .
 FU2      C4     C5     O3     .
 FU2      H4     C4     .      .
 FU2      O3     C4     .      END
 FU2      C2     O3     .    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
 FU2      C2     C1        single      1.483    0.020
 FU2      C1     OXT       double      1.220    0.020
 FU2      H1     C1        single      1.077    0.020
 FU2      C2     O3        single      1.370    0.020
 FU2      C6     C2        double      1.387    0.020
 FU2      O3     C4        single      1.380    0.020
 FU2      C4     C5        double      1.380    0.020
 FU2      H4     C4        single      1.083    0.020
 FU2      C5     C6        single      1.380    0.020
 FU2      H5     C5        single      1.083    0.020
 FU2      H6     C6        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
 FU2      OXT    C1     H1      123.000    3.000
 FU2      OXT    C1     C2      120.000    3.000
 FU2      H1     C1     C2      120.000    3.000
 FU2      C1     C2     C6      108.000    3.000
 FU2      C1     C2     O3      108.000    3.000
 FU2      C6     C2     O3      108.000    3.000
 FU2      C2     C6     H6      126.000    3.000
 FU2      C2     C6     C5      108.000    3.000
 FU2      H6     C6     C5      126.000    3.000
 FU2      C6     C5     H5      126.000    3.000
 FU2      C6     C5     C4      108.000    3.000
 FU2      H5     C5     C4      126.000    3.000
 FU2      C5     C4     H4      126.000    3.000
 FU2      C5     C4     O3      108.000    3.000
 FU2      H4     C4     O3      126.000    3.000
 FU2      C4     O3     C2      108.000    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
 FU2      var_1    OXT    C1     C2     C6        -0.008   20.000   1
 FU2      CONST_1  C1     C2     O3     C4       180.000    0.000   0
 FU2      CONST_2  C1     C2     C6     C5       180.000    0.000   0
 FU2      CONST_3  C2     C6     C5     C4         0.000    0.000   0
 FU2      CONST_4  C6     C5     C4     O3         0.000    0.000   0
 FU2      CONST_5  C5     C4     O3     C2         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
 FU2      plan-1    C1        0.020
 FU2      plan-1    C2        0.020
 FU2      plan-1    OXT       0.020
 FU2      plan-1    H1        0.020
 FU2      plan-2    C2        0.020
 FU2      plan-2    C1        0.020
 FU2      plan-2    O3        0.020
 FU2      plan-2    C6        0.020
 FU2      plan-2    C4        0.020
 FU2      plan-2    C5        0.020
 FU2      plan-2    H4        0.020
 FU2      plan-2    H5        0.020
 FU2      plan-2    H6        0.020
 FU2      plan-2    H1        0.020
# ------------------------------------------------------
