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
MDH      MDH 'N-METHYLDEHYDROBUTYRINE             ' non-polymer        16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MDH
#
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
 MDH           OXT    O    OC       -0.500      0.000    0.000    0.000
 MDH           C      C    C         0.000     -0.946   -0.818   -0.024
 MDH           O      O    OC       -0.500     -0.712   -2.047   -0.034
 MDH           CA     C    C         0.000     -2.340   -0.333   -0.041
 MDH           CB     C    C1        0.000     -2.590    0.978   -0.031
 MDH           HB     H    H         0.000     -1.777    1.682   -0.094
 MDH           CG     C    CH3       0.000     -4.011    1.473    0.068
 MDH           HG3    H    H         0.000     -4.011    2.529    0.149
 MDH           HG2    H    H         0.000     -4.545    1.186   -0.799
 MDH           HG1    H    H         0.000     -4.472    1.053    0.923
 MDH           N      N    NH1       0.000     -3.398   -1.248   -0.068
 MDH           H      H    H         0.000     -4.348   -0.918   -0.163
 MDH           CM     C    CH3       0.000     -3.128   -2.684    0.041
 MDH           HM3    H    H         0.000     -4.044   -3.217    0.088
 MDH           HM2    H    H         0.000     -2.577   -3.009   -0.805
 MDH           HM1    H    H         0.000     -2.566   -2.876    0.920
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
 MDH      OXT    n/a    C      START
 MDH      C      OXT    CA     .
 MDH      O      C      .      .
 MDH      CA     C      N      .
 MDH      CB     CA     CG     .
 MDH      HB     CB     .      .
 MDH      CG     CB     HG1    .
 MDH      HG3    CG     .      .
 MDH      HG2    CG     .      .
 MDH      HG1    CG     .      .
 MDH      N      CA     CM     .
 MDH      H      N      .      .
 MDH      CM     N      HM1    .
 MDH      HM3    CM     .      .
 MDH      HM2    CM     .      .
 MDH      HM1    CM     .      END
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
 MDH      CM     N         single      1.450    0.020
 MDH      N      CA        single      1.330    0.020
 MDH      H      N         single      1.010    0.020
 MDH      HM1    CM        single      1.059    0.020
 MDH      HM2    CM        single      1.059    0.020
 MDH      HM3    CM        single      1.059    0.020
 MDH      CA     C         single      1.460    0.020
 MDH      CB     CA        double      1.340    0.020
 MDH      O      C         deloc       1.250    0.020
 MDH      C      OXT       deloc       1.250    0.020
 MDH      CG     CB        single      1.510    0.020
 MDH      HB     CB        single      1.077    0.020
 MDH      HG1    CG        single      1.059    0.020
 MDH      HG2    CG        single      1.059    0.020
 MDH      HG3    CG        single      1.059    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
 MDH      OXT    C      O       123.000    3.000
 MDH      OXT    C      CA      120.000    3.000
 MDH      O      C      CA      120.000    3.000
 MDH      C      CA     CB      120.000    3.000
 MDH      C      CA     N       120.000    3.000
 MDH      CB     CA     N       120.000    3.000
 MDH      CA     CB     HB      120.000    3.000
 MDH      CA     CB     CG      120.500    3.000
 MDH      HB     CB     CG      120.000    3.000
 MDH      CB     CG     HG3     109.470    3.000
 MDH      CB     CG     HG2     109.470    3.000
 MDH      CB     CG     HG1     109.470    3.000
 MDH      HG3    CG     HG2     109.470    3.000
 MDH      HG3    CG     HG1     109.470    3.000
 MDH      HG2    CG     HG1     109.470    3.000
 MDH      CA     N      H       120.000    3.000
 MDH      CA     N      CM      121.500    3.000
 MDH      H      N      CM      118.500    3.000
 MDH      N      CM     HM3     109.470    3.000
 MDH      N      CM     HM2     109.470    3.000
 MDH      N      CM     HM1     109.470    3.000
 MDH      HM3    CM     HM2     109.470    3.000
 MDH      HM3    CM     HM1     109.470    3.000
 MDH      HM2    CM     HM1     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
 MDH      var_1    OXT    C      CA     N        179.956   20.000   1
 MDH      CONST_1  C      CA     CB     CG      -174.880    0.000   0
 MDH      var_2    CA     CB     CG     HG1       54.968   20.000   1
 MDH      CONST_2  C      CA     N      CM         0.000    0.000   0
 MDH      var_3    CA     N      CM     HM1       55.061   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
 MDH      plan-1    N         0.020
 MDH      plan-1    CM        0.020
 MDH      plan-1    CA        0.020
 MDH      plan-1    H         0.020
 MDH      plan-2    CA        0.020
 MDH      plan-2    N         0.020
 MDH      plan-2    C         0.020
 MDH      plan-2    CB        0.020
 MDH      plan-2    CG        0.020
 MDH      plan-2    HB        0.020
 MDH      plan-2    H         0.020
 MDH      plan-3    C         0.020
 MDH      plan-3    CA        0.020
 MDH      plan-3    O         0.020
 MDH      plan-3    OXT       0.020
# ------------------------------------------------------
