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
MBD      MBD '3-METHYLCATECHOL                    ' non-polymer        17   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBD
#
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
 MBD           OA2    O    OH1       0.000      0.000    0.000    0.000
 MBD           HA2    H    H         0.000      0.298   -0.919    0.029
 MBD           CA2    C    CR6       0.000     -1.358    0.033   -0.068
 MBD           CA3    C    CR6       0.000     -1.990    0.042   -1.300
 MBD           CB3    C    CH3       0.000     -1.176    0.009   -2.567
 MBD           HB33   H    H         0.000     -0.270   -0.512   -2.392
 MBD           HB32   H    H         0.000     -1.725   -0.484   -3.327
 MBD           HB31   H    H         0.000     -0.960    1.000   -2.874
 MBD           CA4    C    CR16      0.000     -3.371    0.077   -1.368
 MBD           HA4    H    H         0.000     -3.865    0.080   -2.332
 MBD           CA5    C    CR16      0.000     -4.122    0.106   -0.209
 MBD           HA5    H    H         0.000     -5.203    0.133   -0.266
 MBD           CA6    C    CR16      0.000     -3.496    0.102    1.024
 MBD           HA6    H    H         0.000     -4.087    0.124    1.932
 MBD           CA1    C    CR6       0.000     -2.114    0.068    1.099
 MBD           OA1    O    OH1       0.000     -1.497    0.065    2.311
 MBD           HA1    H    H         0.000     -1.373   -0.847    2.606
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
 MBD      OA2    n/a    CA2    START
 MBD      HA2    OA2    .      .
 MBD      CA2    OA2    CA3    .
 MBD      CA3    CA2    CA4    .
 MBD      CB3    CA3    HB31   .
 MBD      HB33   CB3    .      .
 MBD      HB32   CB3    .      .
 MBD      HB31   CB3    .      .
 MBD      CA4    CA3    CA5    .
 MBD      HA4    CA4    .      .
 MBD      CA5    CA4    CA6    .
 MBD      HA5    CA5    .      .
 MBD      CA6    CA5    CA1    .
 MBD      HA6    CA6    .      .
 MBD      CA1    CA6    OA1    .
 MBD      OA1    CA1    HA1    .
 MBD      HA1    OA1    .      END
 MBD      CA1    CA2    .    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
 MBD      OA1    CA1       single      1.362    0.020
 MBD      CA1    CA2       double      1.487    0.020
 MBD      CA1    CA6       single      1.390    0.020
 MBD      HA1    OA1       single      0.967    0.020
 MBD      CA2    OA2       single      1.362    0.020
 MBD      CA3    CA2       single      1.487    0.020
 MBD      HA2    OA2       single      0.967    0.020
 MBD      CB3    CA3       single      1.506    0.020
 MBD      CA4    CA3       double      1.390    0.020
 MBD      HB31   CB3       single      1.059    0.020
 MBD      HB32   CB3       single      1.059    0.020
 MBD      HB33   CB3       single      1.059    0.020
 MBD      CA5    CA4       single      1.390    0.020
 MBD      HA4    CA4       single      1.083    0.020
 MBD      CA6    CA5       double      1.390    0.020
 MBD      HA5    CA5       single      1.083    0.020
 MBD      HA6    CA6       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
 MBD      HA2    OA2    CA2     109.470    3.000
 MBD      OA2    CA2    CA3     120.000    3.000
 MBD      OA2    CA2    CA1     120.000    3.000
 MBD      CA3    CA2    CA1     120.000    3.000
 MBD      CA2    CA3    CB3     120.000    3.000
 MBD      CA2    CA3    CA4     120.000    3.000
 MBD      CB3    CA3    CA4     120.000    3.000
 MBD      CA3    CB3    HB33    109.470    3.000
 MBD      CA3    CB3    HB32    109.470    3.000
 MBD      CA3    CB3    HB31    109.470    3.000
 MBD      HB33   CB3    HB32    109.470    3.000
 MBD      HB33   CB3    HB31    109.470    3.000
 MBD      HB32   CB3    HB31    109.470    3.000
 MBD      CA3    CA4    HA4     120.000    3.000
 MBD      CA3    CA4    CA5     120.000    3.000
 MBD      HA4    CA4    CA5     120.000    3.000
 MBD      CA4    CA5    HA5     120.000    3.000
 MBD      CA4    CA5    CA6     120.000    3.000
 MBD      HA5    CA5    CA6     120.000    3.000
 MBD      CA5    CA6    HA6     120.000    3.000
 MBD      CA5    CA6    CA1     120.000    3.000
 MBD      HA6    CA6    CA1     120.000    3.000
 MBD      CA6    CA1    OA1     120.000    3.000
 MBD      CA6    CA1    CA2     120.000    3.000
 MBD      OA1    CA1    CA2     120.000    3.000
 MBD      CA1    OA1    HA1     109.470    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
 MBD      var_1    HA2    OA2    CA2    CA3      -90.474   20.000   1
 MBD      CONST_1  OA2    CA2    CA3    CA4      180.000    0.000   0
 MBD      var_2    CA2    CA3    CB3    HB31     -90.226   20.000   1
 MBD      CONST_2  CA2    CA3    CA4    CA5        0.000    0.000   0
 MBD      CONST_3  CA3    CA4    CA5    CA6        0.000    0.000   0
 MBD      CONST_4  CA4    CA5    CA6    CA1        0.000    0.000   0
 MBD      CONST_5  CA5    CA6    CA1    OA1      180.000    0.000   0
 MBD      CONST_6  CA6    CA1    CA2    OA2      180.000    0.000   0
 MBD      var_3    CA6    CA1    OA1    HA1       90.029   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
 MBD      plan-1    CA1       0.020
 MBD      plan-1    OA1       0.020
 MBD      plan-1    CA2       0.020
 MBD      plan-1    CA6       0.020
 MBD      plan-1    CA3       0.020
 MBD      plan-1    CA4       0.020
 MBD      plan-1    CA5       0.020
 MBD      plan-1    OA2       0.020
 MBD      plan-1    CB3       0.020
 MBD      plan-1    HA4       0.020
 MBD      plan-1    HA5       0.020
 MBD      plan-1    HA6       0.020
# ------------------------------------------------------
