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
MUC      MUC '[(2S)-5-oxo-2,5-dihydrofuran-2-yl]ac' non-polymer        15  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MUC
#
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
 MUC           O6     O    O        -0.500      0.000    0.000    0.000
 MUC           C6     C    C         0.000     -1.096   -0.561    0.222
 MUC           C5     C    C1        0.000     -1.304   -2.011    0.269
 MUC           H5     H    H         0.000     -0.539   -2.753    0.117
 MUC           O3     O    O2       -0.500     -2.176    0.033    0.437
 MUC           C3     C    CH1       0.000     -3.282   -0.935    0.662
 MUC           H3     H    H         0.000     -3.702   -0.818    1.671
 MUC           C4     C    C1        0.000     -2.584   -2.268    0.527
 MUC           H4     H    H         0.000     -3.036   -3.241    0.622
 MUC           C2     C    CH2       0.000     -4.378   -0.803   -0.399
 MUC           H2     H    H         0.000     -5.058   -1.654   -0.326
 MUC           H2A    H    H         0.000     -3.922   -0.786   -1.391
 MUC           C1     C    C         0.000     -5.143    0.475   -0.173
 MUC           O1     O    OC       -0.500     -6.089    0.779   -0.933
 MUC           O2     O    OC       -0.500     -4.836    1.229    0.777
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
 MUC      O6     n/a    C6     START
 MUC      C6     O6     O3     .
 MUC      C5     C6     H5     .
 MUC      H5     C5     .      .
 MUC      O3     C6     C3     .
 MUC      C3     O3     C2     .
 MUC      H3     C3     .      .
 MUC      C4     C3     H4     .
 MUC      H4     C4     .      .
 MUC      C2     C3     C1     .
 MUC      H2     C2     .      .
 MUC      H2A    C2     .      .
 MUC      C1     C2     O2     .
 MUC      O1     C1     .      .
 MUC      O2     C1     .      END
 MUC      C4     C5     .    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
 MUC      O1     C1        deloc       1.250    0.020
 MUC      O2     C1        deloc       1.250    0.020
 MUC      C1     C2        single      1.510    0.020
 MUC      C4     C5        double      1.330    0.020
 MUC      C4     C3        single      1.510    0.020
 MUC      C5     C6        single      1.475    0.020
 MUC      C6     O6        deloc       1.220    0.020
 MUC      O3     C6        deloc       1.454    0.020
 MUC      C3     O3        single      1.426    0.020
 MUC      C2     C3        single      1.524    0.020
 MUC      H4     C4        single      1.077    0.020
 MUC      H5     C5        single      1.077    0.020
 MUC      H3     C3        single      1.099    0.020
 MUC      H2     C2        single      1.092    0.020
 MUC      H2A    C2        single      1.092    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
 MUC      O6     C6     C5      120.500    3.000
 MUC      O6     C6     O3      119.000    3.000
 MUC      C5     C6     O3      120.000    3.000
 MUC      C6     C5     H5      120.000    3.000
 MUC      C6     C5     C4      120.000    3.000
 MUC      H5     C5     C4      120.000    3.000
 MUC      C6     O3     C3      111.800    3.000
 MUC      O3     C3     H3      109.470    3.000
 MUC      O3     C3     C4      109.500    3.000
 MUC      O3     C3     C2      109.470    3.000
 MUC      H3     C3     C4      108.810    3.000
 MUC      H3     C3     C2      108.340    3.000
 MUC      C4     C3     C2      109.470    3.000
 MUC      C3     C4     H4      120.000    3.000
 MUC      C3     C4     C5      120.000    3.000
 MUC      H4     C4     C5      120.000    3.000
 MUC      C3     C2     H2      109.470    3.000
 MUC      C3     C2     H2A     109.470    3.000
 MUC      C3     C2     C1      109.470    3.000
 MUC      H2     C2     H2A     107.900    3.000
 MUC      H2     C2     C1      109.470    3.000
 MUC      H2A    C2     C1      109.470    3.000
 MUC      C2     C1     O1      118.500    3.000
 MUC      C2     C1     O2      118.500    3.000
 MUC      O1     C1     O2      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
 MUC      var_1    O6     C6     C5     C4       180.000   20.000   1
 MUC      var_2    O6     C6     O3     C3       180.000   20.000   1
 MUC      var_3    C6     O3     C3     C2      -120.000   20.000   1
 MUC      var_4    O3     C3     C4     C5         0.000   20.000   1
 MUC      var_5    C3     C4     C5     C6         0.000   20.000   1
 MUC      var_6    O3     C3     C2     C1       -71.681   20.000   3
 MUC      var_7    C3     C2     C1     O2        -0.256   20.000   3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 MUC      chir_01  C3     C4     O3     C2        negativ
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
 MUC      plan-1    C1        0.020
 MUC      plan-1    O1        0.020
 MUC      plan-1    O2        0.020
 MUC      plan-1    C2        0.020
 MUC      plan-2    C4        0.020
 MUC      plan-2    C5        0.020
 MUC      plan-2    C3        0.020
 MUC      plan-2    H4        0.020
 MUC      plan-2    H5        0.020
 MUC      plan-3    C5        0.020
 MUC      plan-3    C4        0.020
 MUC      plan-3    C6        0.020
 MUC      plan-3    H5        0.020
 MUC      plan-3    H4        0.020
 MUC      plan-4    C6        0.020
 MUC      plan-4    C5        0.020
 MUC      plan-4    O6        0.020
 MUC      plan-4    O3        0.020
 MUC      plan-4    H5        0.020
# ------------------------------------------------------
