#
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
MBN      MBN 'TOLUENE                             ' non-polymer        15   7 M
#
data_comp_MBN
#
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
 MBN           C      C    .         0.000
 MBN           C1     C    .         0.000
 MBN           C2     C    .         0.000
 MBN           C3     C    .         0.000
 MBN           C4     C    .         0.000
 MBN           C5     C    .         0.000
 MBN           C6     C    .         0.000
 MBN           H1     H    .         0.000
 MBN           H2     H    .         0.000
 MBN           H3     H    .         0.000
 MBN           H_2    H    .         0.000
 MBN           H_3    H    .         0.000
 MBN           H4     H    .         0.000
 MBN           H5     H    .         0.000
 MBN           H6     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
 MBN        C      C1        single
 MBN        C      H1        single
 MBN        C      H2        single
 MBN        C      H3        single
 MBN        C1     C2        double
 MBN        C1     C6        single
 MBN        C2     C3        single
 MBN        C2     H_2       single
 MBN        C3     C4        double
 MBN        C3     H_3       single
 MBN        C4     C5        single
 MBN        C4     H4        single
 MBN        C5     C6        double
 MBN        C5     H5        single
 MBN        C6     H6        single