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
FOA      FOA '2-FUROIC ACID                       ' non-polymer        11   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FOA
#
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
 FOA           O7     O    OC       -0.500      0.000    0.000    0.000
 FOA           C1     C    C         0.000     -0.947   -0.817    0.001
 FOA           O6     O    OC       -0.500     -0.715   -2.046    0.002
 FOA           C2     C    CR5       0.000     -2.331   -0.335    0.001
 FOA           O8     O    O2        0.000     -2.720    0.957    0.000
 FOA           C5     C    CR15      0.000     -4.058    1.018    0.000
 FOA           H5     H    H         0.000     -4.647    1.927   -0.002
 FOA           C4     C    CR15      0.000     -4.551   -0.240    0.002
 FOA           H4     H    H         0.000     -5.597   -0.520    0.007
 FOA           C3     C    CR15      0.000     -3.453   -1.114   -0.004
 FOA           H3     H    H         0.000     -3.489   -2.197   -0.011
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
 FOA      O7     n/a    C1     START
 FOA      C1     O7     C2     .
 FOA      O6     C1     .      .
 FOA      C2     C1     O8     .
 FOA      O8     C2     C5     .
 FOA      C5     O8     C4     .
 FOA      H5     C5     .      .
 FOA      C4     C5     C3     .
 FOA      H4     C4     .      .
 FOA      C3     C4     H3     .
 FOA      H3     C3     .      END
 FOA      C2     C3     .    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
 FOA      C2     C1        single      1.490    0.020
 FOA      O6     C1        deloc       1.250    0.020
 FOA      C1     O7        deloc       1.250    0.020
 FOA      C2     C3        double      1.387    0.020
 FOA      O8     C2        single      1.370    0.020
 FOA      C3     C4        single      1.380    0.020
 FOA      H3     C3        single      1.083    0.020
 FOA      C4     C5        double      1.380    0.020
 FOA      H4     C4        single      1.083    0.020
 FOA      C5     O8        single      1.380    0.020
 FOA      H5     C5        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
 FOA      O7     C1     O6      123.000    3.000
 FOA      O7     C1     C2      120.000    3.000
 FOA      O6     C1     C2      120.000    3.000
 FOA      C1     C2     O8      108.000    3.000
 FOA      C1     C2     C3      126.000    3.000
 FOA      O8     C2     C3      108.000    3.000
 FOA      C2     O8     C5      108.000    3.000
 FOA      O8     C5     H5      126.000    3.000
 FOA      O8     C5     C4      108.000    3.000
 FOA      H5     C5     C4      126.000    3.000
 FOA      C5     C4     H4      126.000    3.000
 FOA      C5     C4     C3      108.000    3.000
 FOA      H4     C4     C3      126.000    3.000
 FOA      C4     C3     H3      126.000    3.000
 FOA      C4     C3     C2      108.000    3.000
 FOA      H3     C3     C2      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
 FOA      var_1    O7     C1     C2     O8         0.056   20.000   1
 FOA      CONST_1  C1     C2     C3     C4       180.000    0.000   0
 FOA      CONST_2  C1     C2     O8     C5       180.000    0.000   0
 FOA      CONST_3  C2     O8     C5     C4         0.000    0.000   0
 FOA      CONST_4  O8     C5     C4     C3         0.000    0.000   0
 FOA      CONST_5  C5     C4     C3     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
 FOA      plan-1    C1        0.020
 FOA      plan-1    C2        0.020
 FOA      plan-1    O6        0.020
 FOA      plan-1    O7        0.020
 FOA      plan-2    C2        0.020
 FOA      plan-2    C1        0.020
 FOA      plan-2    C3        0.020
 FOA      plan-2    O8        0.020
 FOA      plan-2    C4        0.020
 FOA      plan-2    C5        0.020
 FOA      plan-2    H3        0.020
 FOA      plan-2    H4        0.020
 FOA      plan-2    H5        0.020
# ------------------------------------------------------
