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
FUM      FUM 'FUMARIC ACID                        ' non-polymer        10   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FUM
#
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
 FUM           O8     O    OC       -0.500      0.000    0.000    0.000
 FUM           C6     C    C         0.000     -1.236    0.000   -0.193
 FUM           O7     O    OC       -0.500     -1.686    0.000   -1.360
 FUM           C5     C    C1        0.000     -2.164    0.000    0.955
 FUM           H5     H    H         0.000     -1.776    0.000    1.960
 FUM           C4     C    C1        0.000     -3.488    0.000    0.747
 FUM           H4     H    H         0.000     -3.875    0.000   -0.258
 FUM           C2     C    C         0.000     -4.416    0.000    1.895
 FUM           O1     O    OC       -0.500     -5.652    0.000    1.702
 FUM           O3     O    OC       -0.500     -3.966    0.000    3.062
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
 FUM      O8     n/a    C6     START
 FUM      C6     O8     C5     .
 FUM      O7     C6     .      .
 FUM      C5     C6     C4     .
 FUM      H5     C5     .      .
 FUM      C4     C5     C2     .
 FUM      H4     C4     .      .
 FUM      C2     C4     O3     .
 FUM      O1     C2     .      .
 FUM      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
 FUM      O1     C2        deloc       1.250    0.020
 FUM      O3     C2        deloc       1.250    0.020
 FUM      C2     C4        single      1.475    0.020
 FUM      C4     C5        double      1.330    0.020
 FUM      H4     C4        single      1.077    0.020
 FUM      C5     C6        single      1.475    0.020
 FUM      H5     C5        single      1.077    0.020
 FUM      O7     C6        deloc       1.250    0.020
 FUM      C6     O8        deloc       1.250    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
 FUM      O8     C6     O7      123.000    3.000
 FUM      O8     C6     C5      120.000    3.000
 FUM      O7     C6     C5      120.000    3.000
 FUM      C6     C5     H5      120.000    3.000
 FUM      C6     C5     C4      120.000    3.000
 FUM      H5     C5     C4      120.000    3.000
 FUM      C5     C4     H4      120.000    3.000
 FUM      C5     C4     C2      120.000    3.000
 FUM      H4     C4     C2      120.000    3.000
 FUM      C4     C2     O1      120.000    3.000
 FUM      C4     C2     O3      120.000    3.000
 FUM      O1     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
 FUM      var_1    O8     C6     C5     C4       180.000   20.000   1
 FUM      CONST_1  C6     C5     C4     C2       180.000    0.000   0
 FUM      var_2    C5     C4     C2     O3         0.000   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
 FUM      plan-1    C2        0.020
 FUM      plan-1    O1        0.020
 FUM      plan-1    O3        0.020
 FUM      plan-1    C4        0.020
 FUM      plan-1    H4        0.020
 FUM      plan-2    C4        0.020
 FUM      plan-2    C2        0.020
 FUM      plan-2    C5        0.020
 FUM      plan-2    H4        0.020
 FUM      plan-2    C6        0.020
 FUM      plan-2    H5        0.020
 FUM      plan-3    C6        0.020
 FUM      plan-3    C5        0.020
 FUM      plan-3    O7        0.020
 FUM      plan-3    O8        0.020
 FUM      plan-3    H5        0.020
# ------------------------------------------------------
