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
MEQ      MEQ 'N5-METHYLGLUTAMINE                  ' peptide            22  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MEQ
#
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
 MEQ           N      N    NH2       0.000      0.000    0.000    0.000
 MEQ           HN1    H    H         0.000      0.892    0.298   -0.364
 MEQ           HN2    H    H         0.000     -0.801   -0.070   -0.609
 MEQ           CA     C    CH1       0.000     -0.131   -0.327    1.397
 MEQ           HA     H    H         0.000     -0.778    0.417    1.882
 MEQ           CB     C    CH2       0.000     -0.717   -1.724    1.619
 MEQ           HB2    H    H         0.000     -0.721   -1.910    2.695
 MEQ           HB3    H    H         0.000     -0.051   -2.439    1.130
 MEQ           CG     C    CH2       0.000     -2.134   -1.884    1.066
 MEQ           HG2    H    H         0.000     -2.088   -1.696   -0.009
 MEQ           HG3    H    H         0.000     -2.756   -1.122    1.541
 MEQ           CD     C    C         0.000     -2.733   -3.257    1.316
 MEQ           OE1    O    O         0.000     -2.130   -4.162    1.886
 MEQ           NE2    N    NH1       0.000     -4.017   -3.356    0.799
 MEQ           HNE2   H    H         0.000     -4.422   -2.549    0.347
 MEQ           CE     C    CH3       0.000     -4.799   -4.569    0.881
 MEQ           HE3    H    H         0.000     -4.182   -5.400    0.661
 MEQ           HE2    H    H         0.000     -5.192   -4.668    1.858
 MEQ           HE1    H    H         0.000     -5.593   -4.523    0.182
 MEQ           C      C    C         0.000      1.262   -0.241    1.991
 MEQ           O      O    OC       -0.500      2.318   -0.570    1.407
 MEQ           OXT    O    OC       -0.500      1.238    0.161    3.176
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
 MEQ      N      n/a    CA     START
 MEQ      HN1    N      .      .
 MEQ      HN2    N      .      .
 MEQ      CA     N      C      .
 MEQ      HA     CA     .      .
 MEQ      CB     CA     CG     .
 MEQ      HB2    CB     .      .
 MEQ      HB3    CB     .      .
 MEQ      CG     CB     CD     .
 MEQ      HG2    CG     .      .
 MEQ      HG3    CG     .      .
 MEQ      CD     CG     NE2    .
 MEQ      OE1    CD     .      .
 MEQ      NE2    CD     CE     .
 MEQ      HNE2   NE2    .      .
 MEQ      CE     NE2    HE1    .
 MEQ      HE3    CE     .      .
 MEQ      HE2    CE     .      .
 MEQ      HE1    CE     .      .
 MEQ      C      CA     .      END
 MEQ      O      C      .      .
 MEQ      OXT    C      .      .
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
 MEQ      CA     N         single      1.450    0.020
 MEQ      CB     CA        single      1.524    0.020
 MEQ      C      CA        single      1.500    0.020
 MEQ      HA     CA        single      1.099    0.020
 MEQ      CG     CB        single      1.524    0.020
 MEQ      HB2    CB        single      1.092    0.020
 MEQ      HB3    CB        single      1.092    0.020
 MEQ      CD     CG        single      1.510    0.020
 MEQ      HG2    CG        single      1.092    0.020
 MEQ      HG3    CG        single      1.092    0.020
 MEQ      OE1    CD        double      1.220    0.020
 MEQ      NE2    CD        single      1.330    0.020
 MEQ      CE     NE2       single      1.450    0.020
 MEQ      HE1    CE        single      1.059    0.020
 MEQ      HE2    CE        single      1.059    0.020
 MEQ      HE3    CE        single      1.059    0.020
 MEQ      O      C         deloc       1.250    0.020
 MEQ      OXT    C         deloc       1.250    0.020
 MEQ      HN1    N         single      1.010    0.020
 MEQ      HN2    N         single      1.010    0.020
 MEQ      HNE2   NE2       single      1.010    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
 MEQ      HN1    N      HN2     120.000    3.000
 MEQ      HN1    N      CA      120.000    3.000
 MEQ      HN2    N      CA      120.000    3.000
 MEQ      N      CA     HA      109.470    3.000
 MEQ      N      CA     CB      109.470    3.000
 MEQ      N      CA     C       109.470    3.000
 MEQ      HA     CA     CB      108.340    3.000
 MEQ      HA     CA     C       108.810    3.000
 MEQ      CB     CA     C       109.470    3.000
 MEQ      CA     CB     HB2     109.470    3.000
 MEQ      CA     CB     HB3     109.470    3.000
 MEQ      CA     CB     CG      111.000    3.000
 MEQ      HB2    CB     HB3     107.900    3.000
 MEQ      HB2    CB     CG      109.470    3.000
 MEQ      HB3    CB     CG      109.470    3.000
 MEQ      CB     CG     HG2     109.470    3.000
 MEQ      CB     CG     HG3     109.470    3.000
 MEQ      CB     CG     CD      109.470    3.000
 MEQ      HG2    CG     HG3     107.900    3.000
 MEQ      HG2    CG     CD      109.470    3.000
 MEQ      HG3    CG     CD      109.470    3.000
 MEQ      CG     CD     OE1     120.500    3.000
 MEQ      CG     CD     NE2     116.500    3.000
 MEQ      OE1    CD     NE2     123.000    3.000
 MEQ      CD     NE2    HNE2    120.000    3.000
 MEQ      CD     NE2    CE      121.500    3.000
 MEQ      HNE2   NE2    CE      118.500    3.000
 MEQ      NE2    CE     HE3     109.470    3.000
 MEQ      NE2    CE     HE2     109.470    3.000
 MEQ      NE2    CE     HE1     109.470    3.000
 MEQ      HE3    CE     HE2     109.470    3.000
 MEQ      HE3    CE     HE1     109.470    3.000
 MEQ      HE2    CE     HE1     109.470    3.000
 MEQ      CA     C      O       118.500    3.000
 MEQ      CA     C      OXT     118.500    3.000
 MEQ      O      C      OXT     123.000    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
 MEQ      var_1    HN2    N      CA     C        175.000   20.000   1
 MEQ      var_2    N      CA     CB     CG       -62.299   20.000   3
 MEQ      var_3    CA     CB     CG     CD      -178.485   20.000   3
 MEQ      var_4    CB     CG     CD     NE2      179.988   20.000   3
 MEQ      CONST_1  CG     CD     NE2    CE       180.000    0.000   0
 MEQ      var_5    CD     NE2    CE     HE1     -162.542   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 MEQ      chir_01  CA     N      CB     C         negativ
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
 MEQ      plan-1    N         0.020
 MEQ      plan-1    CA        0.020
 MEQ      plan-1    HN1       0.020
 MEQ      plan-1    HN2       0.020
 MEQ      plan-2    CD        0.020
 MEQ      plan-2    CG        0.020
 MEQ      plan-2    OE1       0.020
 MEQ      plan-2    NE2       0.020
 MEQ      plan-2    HNE2      0.020
 MEQ      plan-3    NE2       0.020
 MEQ      plan-3    CD        0.020
 MEQ      plan-3    CE        0.020
 MEQ      plan-3    HNE2      0.020
 MEQ      plan-4    C         0.020
 MEQ      plan-4    CA        0.020
 MEQ      plan-4    O         0.020
 MEQ      plan-4    OXT       0.020
# ------------------------------------------------------
