#
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
MUR      MUR 'MURAMIC ACID                        ' non-polymer        34  17 M
#
data_comp_MUR
#
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
 MUR           C1     C    .         0.000
 MUR           O1     O    .         0.000
 MUR           C2     C    .         0.000
 MUR           N2     N    .         0.000
 MUR           C3     C    .         0.000
 MUR           O3     O    .         0.000
 MUR           C4     C    .         0.000
 MUR           O4     O    .         0.000
 MUR           C5     C    .         0.000
 MUR           O5     O    .         0.000
 MUR           C6     C    .         0.000
 MUR           O6     O    .         0.000
 MUR           C7     C    .         0.000
 MUR           C8     C    .         0.000
 MUR           O8     O    .         0.000
 MUR           O9     O    .         0.000
 MUR           C9     C    .         0.000
 MUR           H1     H    .         0.000
 MUR           HO1    H    .         0.000
 MUR           H2     H    .         0.000
 MUR           HN21   H    .         0.000
 MUR           HN22   H    .         0.000
 MUR           H3     H    .         0.000
 MUR           H4     H    .         0.000
 MUR           HO4    H    .         0.000
 MUR           H5     H    .         0.000
 MUR           H61    H    .         0.000
 MUR           H62    H    .         0.000
 MUR           HO6    H    .         0.000
 MUR           H7     H    .         0.000
 MUR           HO9    H    .         0.000
 MUR           H91    H    .         0.000
 MUR           H92    H    .         0.000
 MUR           H93    H    .         0.000
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
 MUR        C1     C2        single
 MUR        C1     O1        single
 MUR        C1     O5        single
 MUR        C1     H1        single
 MUR        O1     HO1       single
 MUR        C2     C3        single
 MUR        C2     N2        single
 MUR        C2     H2        single
 MUR        N2     HN21      single
 MUR        N2     HN22      single
 MUR        C3     C4        single
 MUR        C3     O3        single
 MUR        C3     H3        single
 MUR        O3     C7        single
 MUR        C4     C5        single
 MUR        C4     O4        single
 MUR        C4     H4        single
 MUR        O4     HO4       single
 MUR        C5     C6        single
 MUR        C5     O5        single
 MUR        C5     H5        single
 MUR        C6     O6        single
 MUR        C6     H61       single
 MUR        C6     H62       single
 MUR        O6     HO6       single
 MUR        C7     C8        single
 MUR        C7     C9        single
 MUR        C7     H7        single
 MUR        C8     O8        double
 MUR        C8     O9        single
 MUR        O9     HO9       single
 MUR        C9     H91       single
 MUR        C9     H92       single
 MUR        C9     H93       single