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
MEZ      MEZ '(2E)-2-METHYLBUT-2-ENEDIOIC ACID    ' non-polymer        13   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MEZ
#
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
 MEZ           O2     O    OC       -0.500      0.000    0.000    0.000
 MEZ           C1     C    C         0.000     -0.424   -0.142    1.168
 MEZ           O1     O    OC       -0.500      0.210   -0.394    2.217
 MEZ           C2     C    C1        0.000     -1.812   -0.273    1.370
 MEZ           H2     H    H         0.000     -2.384    0.505    1.848
 MEZ           C3     C    C         0.000     -2.432   -1.474    0.918
 MEZ           C4     C    CH3       0.000     -1.759   -2.569    0.075
 MEZ           H43    H    H         0.000     -0.785   -2.257   -0.211
 MEZ           H42    H    H         0.000     -1.684   -3.465    0.639
 MEZ           H41    H    H         0.000     -2.333   -2.756   -0.799
 MEZ           C5     C    C         0.000     -3.923   -1.702    1.324
 MEZ           O4     O    OC       -0.500     -4.471   -2.731    0.871
 MEZ           O3     O    OC       -0.500     -4.545   -0.960    2.115
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
 MEZ      O2     n/a    C1     START
 MEZ      C1     O2     C2     .
 MEZ      O1     C1     .      .
 MEZ      C2     C1     C3     .
 MEZ      H2     C2     .      .
 MEZ      C3     C2     C5     .
 MEZ      C4     C3     H41    .
 MEZ      H43    C4     .      .
 MEZ      H42    C4     .      .
 MEZ      H41    C4     .      .
 MEZ      C5     C3     O3     .
 MEZ      O4     C5     .      .
 MEZ      O3     C5     .      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
 MEZ      O4     C5        deloc       1.250    0.020
 MEZ      O3     C5        deloc       1.250    0.020
 MEZ      C5     C3        single      1.460    0.020
 MEZ      C4     C3        single      1.500    0.020
 MEZ      C3     C2        double      1.340    0.020
 MEZ      H41    C4        single      1.059    0.020
 MEZ      H42    C4        single      1.059    0.020
 MEZ      H43    C4        single      1.059    0.020
 MEZ      C2     C1        single      1.475    0.020
 MEZ      H2     C2        single      1.077    0.020
 MEZ      O1     C1        deloc       1.250    0.020
 MEZ      C1     O2        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
 MEZ      O2     C1     O1      123.000    3.000
 MEZ      O2     C1     C2      120.000    3.000
 MEZ      O1     C1     C2      120.000    3.000
 MEZ      C1     C2     H2      120.000    3.000
 MEZ      C1     C2     C3      120.000    3.000
 MEZ      H2     C2     C3      120.000    3.000
 MEZ      C2     C3     C4      120.000    3.000
 MEZ      C2     C3     C5      120.000    3.000
 MEZ      C4     C3     C5      120.000    3.000
 MEZ      C3     C4     H43     109.470    3.000
 MEZ      C3     C4     H42     109.470    3.000
 MEZ      C3     C4     H41     109.470    3.000
 MEZ      H43    C4     H42     109.470    3.000
 MEZ      H43    C4     H41     109.470    3.000
 MEZ      H42    C4     H41     109.470    3.000
 MEZ      C3     C5     O4      120.000    3.000
 MEZ      C3     C5     O3      120.000    3.000
 MEZ      O4     C5     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
 MEZ      var_1    O2     C1     C2     C3        69.436   20.000   1
 MEZ      CONST_1  C1     C2     C3     C5       171.487    0.000   0
 MEZ      var_2    C2     C3     C4     H41     -125.777   20.000   1
 MEZ      var_3    C2     C3     C5     O3        -6.966   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
 MEZ      plan-1    C5        0.020
 MEZ      plan-1    O4        0.020
 MEZ      plan-1    O3        0.020
 MEZ      plan-1    C3        0.020
 MEZ      plan-2    C3        0.020
 MEZ      plan-2    C5        0.020
 MEZ      plan-2    C4        0.020
 MEZ      plan-2    C2        0.020
 MEZ      plan-2    C1        0.020
 MEZ      plan-2    H2        0.020
 MEZ      plan-3    C1        0.020
 MEZ      plan-3    C2        0.020
 MEZ      plan-3    O1        0.020
 MEZ      plan-3    O2        0.020
 MEZ      plan-3    H2        0.020
# ------------------------------------------------------
