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
MBN      MBN 'TOLUENE                             ' non-polymer        15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 MBN           C      C    CH3       0.000      0.000    0.000    0.000
 MBN           H1     H    H         0.000      0.655   -0.501   -0.665
 MBN           H2A    H    H         0.000      0.328    0.998    0.133
 MBN           H3A    H    H         0.000     -0.003   -0.498    0.935
 MBN           C1     C    CR6       0.000     -1.394    0.001   -0.573
 MBN           C6     C    CR16      0.000     -2.488   -0.003    0.271
 MBN           H6     H    H         0.000     -2.344   -0.009    1.345
 MBN           C5     C    CR16      0.000     -3.765    0.001   -0.254
 MBN           H5     H    H         0.000     -4.623    0.006    0.407
 MBN           C4     C    CR16      0.000     -3.949    0.001   -1.624
 MBN           H4     H    H         0.000     -4.951    0.000   -2.036
 MBN           C3     C    CR16      0.000     -2.855    0.000   -2.468
 MBN           H3     H    H         0.000     -2.999    0.000   -3.541
 MBN           C2     C    CR16      0.000     -1.578    0.000   -1.943
 MBN           H2     H    H         0.000     -0.720   -0.002   -2.604
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
 MBN      C      n/a    C1     START
 MBN      H1     C      .      .
 MBN      H2A    C      .      .
 MBN      H3A    C      .      .
 MBN      C1     C      C6     .
 MBN      C6     C1     C5     .
 MBN      H6     C6     .      .
 MBN      C5     C6     C4     .
 MBN      H5     C5     .      .
 MBN      C4     C5     C3     .
 MBN      H4     C4     .      .
 MBN      C3     C4     C2     .
 MBN      H3     C3     .      .
 MBN      C2     C3     H2     .
 MBN      H2     C2     .      END
 MBN      C1     C2     .    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
 MBN      C1     C         single      1.506    0.020
 MBN      H1     C         single      1.059    0.020
 MBN      H2A    C         single      1.059    0.020
 MBN      H3A    C         single      1.059    0.020
 MBN      C1     C2        double      1.390    0.020
 MBN      C6     C1        single      1.390    0.020
 MBN      C2     C3        single      1.390    0.020
 MBN      H2     C2        single      1.083    0.020
 MBN      C3     C4        double      1.390    0.020
 MBN      H3     C3        single      1.083    0.020
 MBN      C4     C5        single      1.390    0.020
 MBN      H4     C4        single      1.083    0.020
 MBN      C5     C6        double      1.390    0.020
 MBN      H5     C5        single      1.083    0.020
 MBN      H6     C6        single      1.083    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
 MBN      H1     C      H2A     109.470    3.000
 MBN      H1     C      H3A     109.470    3.000
 MBN      H2A    C      H3A     109.470    3.000
 MBN      H1     C      C1      109.470    3.000
 MBN      H2A    C      C1      109.470    3.000
 MBN      H3A    C      C1      109.470    3.000
 MBN      C      C1     C6      120.000    3.000
 MBN      C      C1     C2      120.000    3.000
 MBN      C6     C1     C2      120.000    3.000
 MBN      C1     C6     H6      120.000    3.000
 MBN      C1     C6     C5      120.000    3.000
 MBN      H6     C6     C5      120.000    3.000
 MBN      C6     C5     H5      120.000    3.000
 MBN      C6     C5     C4      120.000    3.000
 MBN      H5     C5     C4      120.000    3.000
 MBN      C5     C4     H4      120.000    3.000
 MBN      C5     C4     C3      120.000    3.000
 MBN      H4     C4     C3      120.000    3.000
 MBN      C4     C3     H3      120.000    3.000
 MBN      C4     C3     C2      120.000    3.000
 MBN      H3     C3     C2      120.000    3.000
 MBN      C3     C2     H2      120.000    3.000
 MBN      C3     C2     C1      120.000    3.000
 MBN      H2     C2     C1      120.000    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
 MBN      var_1    H3A    C      C1     C6        29.720   20.000   1
 MBN      CONST_1  C      C1     C2     C3       180.000    0.000   0
 MBN      CONST_2  C      C1     C6     C5       180.000    0.000   0
 MBN      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 MBN      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 MBN      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 MBN      CONST_6  C4     C3     C2     C1         0.000    0.000   0
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
 MBN      plan-1    C1        0.020
 MBN      plan-1    C         0.020
 MBN      plan-1    C2        0.020
 MBN      plan-1    C6        0.020
 MBN      plan-1    C3        0.020
 MBN      plan-1    C4        0.020
 MBN      plan-1    C5        0.020
 MBN      plan-1    H2        0.020
 MBN      plan-1    H3        0.020
 MBN      plan-1    H4        0.020
 MBN      plan-1    H5        0.020
 MBN      plan-1    H6        0.020
# ------------------------------------------------------
