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
FMR      FMR 'FUMARATE                            ' non-polymer        10   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FMR
#
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
 FMR           O1B    O    OC       -0.500      0.000    0.000    0.000
 FMR           C1     C    C         0.000     -1.065   -0.656    0.001
 FMR           O1A    O    OC       -0.500     -1.029   -1.907    0.003
 FMR           C2     C    C1        0.000     -2.365    0.046    0.000
 FMR           H2     H    H         0.000     -3.282   -0.519    0.000
 FMR           C3     C    C1        0.000     -2.403    1.387   -0.002
 FMR           H3     H    H         0.000     -1.486    1.952   -0.002
 FMR           C4     C    C         0.000     -3.703    2.090   -0.004
 FMR           O4A    O    OC       -0.500     -3.739    3.340   -0.001
 FMR           O4B    O    OC       -0.500     -4.768    1.434   -0.004
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
 FMR      O1B    n/a    C1     START
 FMR      C1     O1B    C2     .
 FMR      O1A    C1     .      .
 FMR      C2     C1     C3     .
 FMR      H2     C2     .      .
 FMR      C3     C2     C4     .
 FMR      H3     C3     .      .
 FMR      C4     C3     O4B    .
 FMR      O4A    C4     .      .
 FMR      O4B    C4     .      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
 FMR      C4     C3        single      1.475    0.020
 FMR      O4A    C4        deloc       1.250    0.020
 FMR      O4B    C4        deloc       1.250    0.020
 FMR      C3     C2        double      1.330    0.020
 FMR      H3     C3        single      1.077    0.020
 FMR      C2     C1        single      1.475    0.020
 FMR      H2     C2        single      1.077    0.020
 FMR      O1A    C1        deloc       1.250    0.020
 FMR      C1     O1B       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
 FMR      O1B    C1     O1A     123.000    3.000
 FMR      O1B    C1     C2      120.000    3.000
 FMR      O1A    C1     C2      120.000    3.000
 FMR      C1     C2     H2      120.000    3.000
 FMR      C1     C2     C3      120.000    3.000
 FMR      H2     C2     C3      120.000    3.000
 FMR      C2     C3     H3      120.000    3.000
 FMR      C2     C3     C4      120.000    3.000
 FMR      H3     C3     C4      120.000    3.000
 FMR      C3     C4     O4A     120.000    3.000
 FMR      C3     C4     O4B     120.000    3.000
 FMR      O4A    C4     O4B     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
 FMR      var_1    O1B    C1     C2     C3        -0.004   20.000   1
 FMR      CONST_1  C1     C2     C3     C4       179.955    0.000   0
 FMR      var_2    C2     C3     C4     O4B        0.048   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
 FMR      plan-1    C4        0.020
 FMR      plan-1    C3        0.020
 FMR      plan-1    O4A       0.020
 FMR      plan-1    O4B       0.020
 FMR      plan-1    H3        0.020
 FMR      plan-2    C3        0.020
 FMR      plan-2    C4        0.020
 FMR      plan-2    C2        0.020
 FMR      plan-2    H3        0.020
 FMR      plan-2    C1        0.020
 FMR      plan-2    H2        0.020
 FMR      plan-3    C1        0.020
 FMR      plan-3    C2        0.020
 FMR      plan-3    O1A       0.020
 FMR      plan-3    O1B       0.020
 FMR      plan-3    H2        0.020
# ------------------------------------------------------
