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
CCU      CCU '(2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID    ' non-polymer        14  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCU
#
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
 CCU           O2     O    OC       -0.500      0.000    0.000    0.000
 CCU           C1     C    C         0.000     -1.238   -0.179    0.010
 CCU           O1     O    OC       -0.500     -1.704   -1.337   -0.079
 CCU           C2     C    C1        0.000     -2.145    0.970    0.125
 CCU           H2     H    H         0.000     -1.748    1.971    0.132
 CCU           C3     C    C1        0.000     -3.478    0.771    0.223
 CCU           H3     H    H         0.000     -4.133    1.600    0.431
 CCU           C4     C    C1        0.000     -4.032   -0.571    0.044
 CCU           H4     H    H         0.000     -3.373   -1.417   -0.053
 CCU           C5     C    C1        0.000     -5.371   -0.749    0.002
 CCU           H5     H    H         0.000     -5.784   -1.742    0.055
 CCU           C6     C    C         0.000     -6.262    0.411   -0.117
 CCU           O4     O    OC       -0.500     -5.783    1.552   -0.294
 CCU           O3     O    OC       -0.500     -7.502    0.258   -0.039
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
 CCU      O2     n/a    C1     START
 CCU      C1     O2     C2     .
 CCU      O1     C1     .      .
 CCU      C2     C1     C3     .
 CCU      H2     C2     .      .
 CCU      C3     C2     C4     .
 CCU      H3     C3     .      .
 CCU      C4     C3     C5     .
 CCU      H4     C4     .      .
 CCU      C5     C4     C6     .
 CCU      H5     C5     .      .
 CCU      C6     C5     O3     .
 CCU      O4     C6     .      .
 CCU      O3     C6     .      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
 CCU      C3     C2        double      1.330    0.020
 CCU      C2     C1        single      1.475    0.020
 CCU      H2     C2        single      1.077    0.020
 CCU      C4     C3        single      1.460    0.020
 CCU      H3     C3        single      1.077    0.020
 CCU      C5     C4        double      1.330    0.020
 CCU      H4     C4        single      1.077    0.020
 CCU      O4     C6        deloc       1.250    0.020
 CCU      O3     C6        deloc       1.250    0.020
 CCU      C6     C5        single      1.475    0.020
 CCU      H5     C5        single      1.077    0.020
 CCU      O1     C1        deloc       1.250    0.020
 CCU      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
 CCU      O2     C1     O1      123.000    3.000
 CCU      O2     C1     C2      120.000    3.000
 CCU      O1     C1     C2      120.000    3.000
 CCU      C1     C2     H2      120.000    3.000
 CCU      C1     C2     C3      120.000    3.000
 CCU      H2     C2     C3      120.000    3.000
 CCU      C2     C3     H3      120.000    3.000
 CCU      C2     C3     C4      120.000    3.000
 CCU      H3     C3     C4      120.000    3.000
 CCU      C3     C4     H4      120.000    3.000
 CCU      C3     C4     C5      120.000    3.000
 CCU      H4     C4     C5      120.000    3.000
 CCU      C4     C5     H5      120.000    3.000
 CCU      C4     C5     C6      120.000    3.000
 CCU      H5     C5     C6      120.000    3.000
 CCU      C5     C6     O4      120.000    3.000
 CCU      C5     C6     O3      120.000    3.000
 CCU      O4     C6     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
 CCU      var_1    O2     C1     C2     C3      -175.721   20.000   1
 CCU      CONST_1  C1     C2     C3     C4        -7.709    0.000   0
 CCU      var_2    C2     C3     C4     C5      -173.053   20.000   1
 CCU      CONST_2  C3     C4     C5     C6        11.339    0.000   0
 CCU      var_3    C4     C5     C6     O3      -173.780   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
 CCU      plan-1    C2        0.020
 CCU      plan-1    C3        0.020
 CCU      plan-1    C1        0.020
 CCU      plan-1    H2        0.020
 CCU      plan-1    C4        0.020
 CCU      plan-1    H3        0.020
 CCU      plan-1    H4        0.020
 CCU      plan-2    C4        0.020
 CCU      plan-2    C3        0.020
 CCU      plan-2    C5        0.020
 CCU      plan-2    H4        0.020
 CCU      plan-2    C6        0.020
 CCU      plan-2    H5        0.020
 CCU      plan-2    H3        0.020
 CCU      plan-3    C6        0.020
 CCU      plan-3    O4        0.020
 CCU      plan-3    O3        0.020
 CCU      plan-3    C5        0.020
 CCU      plan-3    H5        0.020
 CCU      plan-4    C1        0.020
 CCU      plan-4    C2        0.020
 CCU      plan-4    O1        0.020
 CCU      plan-4    O2        0.020
 CCU      plan-4    H2        0.020
# ------------------------------------------------------
