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
3MP      3MP '3-METHYLPYRIDINE                    ' non-polymer        14   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3MP
#
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
 3MP           CB     C    CH3       0.000      0.000    0.000    0.000
 3MP           HB1    H    H         0.000      0.661   -0.500   -0.659
 3MP           HB2    H    H         0.000      0.326    0.999    0.136
 3MP           HB3    H    H         0.000     -0.011   -0.498    0.935
 3MP           CG     C    CR6       0.000     -1.388    0.000   -0.585
 3MP           CD2    C    CR16      0.000     -2.495   -0.003    0.240
 3MP           HD2    H    H         0.000     -2.361   -0.010    1.314
 3MP           NE2    N    NRD6      0.000     -3.713    0.002   -0.265
 3MP           CZ     C    CR16      0.000     -3.924    0.000   -1.567
 3MP           HZ     H    H         0.000     -4.939   -0.001   -1.945
 3MP           CE1    C    CR16      0.000     -2.865    0.000   -2.454
 3MP           HE1    H    H         0.000     -3.044    0.000   -3.522
 3MP           CD1    C    CR16      0.000     -1.570    0.000   -1.960
 3MP           HD1    H    H         0.000     -0.721   -0.001   -2.632
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
 3MP      CB     n/a    CG     START
 3MP      HB1    CB     .      .
 3MP      HB2    CB     .      .
 3MP      HB3    CB     .      .
 3MP      CG     CB     CD2    .
 3MP      CD2    CG     NE2    .
 3MP      HD2    CD2    .      .
 3MP      NE2    CD2    CZ     .
 3MP      CZ     NE2    CE1    .
 3MP      HZ     CZ     .      .
 3MP      CE1    CZ     CD1    .
 3MP      HE1    CE1    .      .
 3MP      CD1    CE1    HD1    .
 3MP      HD1    CD1    .      END
 3MP      CG     CD1    .    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
 3MP      CG     CB        single      1.506    0.020
 3MP      HB1    CB        single      1.059    0.020
 3MP      HB2    CB        single      1.059    0.020
 3MP      HB3    CB        single      1.059    0.020
 3MP      CG     CD1       double      1.390    0.020
 3MP      CD2    CG        single      1.390    0.020
 3MP      CD1    CE1       single      1.390    0.020
 3MP      HD1    CD1       single      1.083    0.020
 3MP      NE2    CD2       double      1.337    0.020
 3MP      HD2    CD2       single      1.083    0.020
 3MP      CE1    CZ        double      1.390    0.020
 3MP      HE1    CE1       single      1.083    0.020
 3MP      CZ     NE2       single      1.337    0.020
 3MP      HZ     CZ        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
 3MP      HB1    CB     HB2     109.470    3.000
 3MP      HB1    CB     HB3     109.470    3.000
 3MP      HB2    CB     HB3     109.470    3.000
 3MP      HB1    CB     CG      109.470    3.000
 3MP      HB2    CB     CG      109.470    3.000
 3MP      HB3    CB     CG      109.470    3.000
 3MP      CB     CG     CD2     120.000    3.000
 3MP      CB     CG     CD1     120.000    3.000
 3MP      CD2    CG     CD1     120.000    3.000
 3MP      CG     CD2    HD2     120.000    3.000
 3MP      CG     CD2    NE2     120.000    3.000
 3MP      HD2    CD2    NE2     120.000    3.000
 3MP      CD2    NE2    CZ      120.000    3.000
 3MP      NE2    CZ     HZ      120.000    3.000
 3MP      NE2    CZ     CE1     120.000    3.000
 3MP      HZ     CZ     CE1     120.000    3.000
 3MP      CZ     CE1    HE1     120.000    3.000
 3MP      CZ     CE1    CD1     120.000    3.000
 3MP      HE1    CE1    CD1     120.000    3.000
 3MP      CE1    CD1    HD1     120.000    3.000
 3MP      CE1    CD1    CG      120.000    3.000
 3MP      HD1    CD1    CG      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
 3MP      var_1    HB3    CB     CG     CD2       29.797   20.000   1
 3MP      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 3MP      CONST_2  CB     CG     CD2    NE2      180.000    0.000   0
 3MP      CONST_3  CG     CD2    NE2    CZ         0.000    0.000   0
 3MP      CONST_4  CD2    NE2    CZ     CE1        0.000    0.000   0
 3MP      CONST_5  NE2    CZ     CE1    CD1        0.000    0.000   0
 3MP      CONST_6  CZ     CE1    CD1    CG         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
 3MP      plan-1    CG        0.020
 3MP      plan-1    CB        0.020
 3MP      plan-1    CD1       0.020
 3MP      plan-1    CD2       0.020
 3MP      plan-1    CE1       0.020
 3MP      plan-1    CZ        0.020
 3MP      plan-1    NE2       0.020
 3MP      plan-1    HD1       0.020
 3MP      plan-1    HD2       0.020
 3MP      plan-1    HE1       0.020
 3MP      plan-1    HZ        0.020
# ------------------------------------------------------
