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
MGN      MGN '2-METHYL-GLUTAMINE                  ' peptide            22  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MGN
#
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
 MGN           N      N    NH2       0.000      0.000    0.000    0.000
 MGN           HN1    H    H         0.000      0.972    0.015    0.276
 MGN           HN2    H    H         0.000     -0.263   -0.399   -0.891
 MGN           CA     C    CT        0.000     -1.027    0.556    0.890
 MGN           CB2    C    CH3       0.000     -1.671    1.775    0.228
 MGN           HB23   H    H         0.000     -0.930    2.510    0.042
 MGN           HB22   H    H         0.000     -2.118    1.486   -0.689
 MGN           HB21   H    H         0.000     -2.412    2.177    0.869
 MGN           CB1    C    CH2       0.000     -2.097   -0.502    1.159
 MGN           HB11   H    H         0.000     -2.860   -0.086    1.821
 MGN           HB12   H    H         0.000     -1.638   -1.371    1.635
 MGN           CG     C    CH2       0.000     -2.742   -0.923   -0.163
 MGN           HG1    H    H         0.000     -1.977   -1.336   -0.824
 MGN           HG2    H    H         0.000     -3.200   -0.053   -0.638
 MGN           CD     C    C         0.000     -3.796   -1.966    0.100
 MGN           OE1    O    O         0.000     -4.011   -2.337    1.236
 MGN           NE2    N    NH2       0.000     -4.501   -2.487   -0.922
 MGN           HE22   H    H         0.000     -4.326   -2.180   -1.871
 MGN           HE21   H    H         0.000     -5.211   -3.188   -0.748
 MGN           C      C    C         0.000     -0.392    0.971    2.192
 MGN           O      O    OC       -0.500     -1.056    0.933    3.252
 MGN           OXT    O    OC       -0.500      0.800    1.351    2.214
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
 MGN      N      n/a    CA     START
 MGN      HN1    N      .      .
 MGN      HN2    N      .      .
 MGN      CA     N      C      .
 MGN      CB2    CA     HB21   .
 MGN      HB23   CB2    .      .
 MGN      HB22   CB2    .      .
 MGN      HB21   CB2    .      .
 MGN      CB1    CA     CG     .
 MGN      HB11   CB1    .      .
 MGN      HB12   CB1    .      .
 MGN      CG     CB1    CD     .
 MGN      HG1    CG     .      .
 MGN      HG2    CG     .      .
 MGN      CD     CG     NE2    .
 MGN      OE1    CD     .      .
 MGN      NE2    CD     HE21   .
 MGN      HE22   NE2    .      .
 MGN      HE21   NE2    .      .
 MGN      C      CA     .      END
 MGN      O      C      .      .
 MGN      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
 MGN      CA     N         single      1.462    0.020
 MGN      CB1    CA        single      1.524    0.020
 MGN      CB2    CA        single      1.524    0.020
 MGN      C      CA        single      1.507    0.020
 MGN      CG     CB1       single      1.524    0.020
 MGN      HB11   CB1       single      1.092    0.020
 MGN      HB12   CB1       single      1.092    0.020
 MGN      HB21   CB2       single      1.059    0.020
 MGN      HB22   CB2       single      1.059    0.020
 MGN      HB23   CB2       single      1.059    0.020
 MGN      CD     CG        single      1.510    0.020
 MGN      HG1    CG        single      1.092    0.020
 MGN      HG2    CG        single      1.092    0.020
 MGN      OE1    CD        double      1.220    0.020
 MGN      NE2    CD        single      1.332    0.020
 MGN      O      C         deloc       1.250    0.020
 MGN      OXT    C         deloc       1.250    0.020
 MGN      HN1    N         single      1.010    0.020
 MGN      HN2    N         single      1.010    0.020
 MGN      HE21   NE2       single      1.010    0.020
 MGN      HE22   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
 MGN      HN1    N      HN2     120.000    3.000
 MGN      HN1    N      CA      120.000    3.000
 MGN      HN2    N      CA      120.000    3.000
 MGN      N      CA     CB2     109.500    3.000
 MGN      N      CA     CB1     109.500    3.000
 MGN      N      CA     C       109.500    3.000
 MGN      CB2    CA     CB1     111.000    3.000
 MGN      CB2    CA     C       109.470    3.000
 MGN      CB1    CA     C       109.470    3.000
 MGN      CA     CB2    HB23    109.470    3.000
 MGN      CA     CB2    HB22    109.470    3.000
 MGN      CA     CB2    HB21    109.470    3.000
 MGN      HB23   CB2    HB22    109.470    3.000
 MGN      HB23   CB2    HB21    109.470    3.000
 MGN      HB22   CB2    HB21    109.470    3.000
 MGN      CA     CB1    HB11    109.470    3.000
 MGN      CA     CB1    HB12    109.470    3.000
 MGN      CA     CB1    CG      111.000    3.000
 MGN      HB11   CB1    HB12    107.900    3.000
 MGN      HB11   CB1    CG      109.470    3.000
 MGN      HB12   CB1    CG      109.470    3.000
 MGN      CB1    CG     HG1     109.470    3.000
 MGN      CB1    CG     HG2     109.470    3.000
 MGN      CB1    CG     CD      109.470    3.000
 MGN      HG1    CG     HG2     107.900    3.000
 MGN      HG1    CG     CD      109.470    3.000
 MGN      HG2    CG     CD      109.470    3.000
 MGN      CG     CD     OE1     120.500    3.000
 MGN      CG     CD     NE2     116.500    3.000
 MGN      OE1    CD     NE2     123.000    3.000
 MGN      CD     NE2    HE22    120.000    3.000
 MGN      CD     NE2    HE21    120.000    3.000
 MGN      HE22   NE2    HE21    120.000    3.000
 MGN      CA     C      O       118.500    3.000
 MGN      CA     C      OXT     118.500    3.000
 MGN      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
 MGN      var_1    HN2    N      CA     C        175.000   20.000   1
 MGN      var_2    N      CA     CB2    HB21    -179.976   20.000   1
 MGN      var_3    N      CA     CB1    CG       -59.947   20.000   1
 MGN      var_4    CA     CB1    CG     CD       179.964   20.000   3
 MGN      var_5    CB1    CG     CD     NE2      179.927   20.000   3
 MGN      CONST_1  CG     CD     NE2    HE21     180.000    0.000   0
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
 MGN      chir_01  CA     N      CB1    CB2       positiv
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
 MGN      plan-1    N         0.020
 MGN      plan-1    CA        0.020
 MGN      plan-1    HN1       0.020
 MGN      plan-1    HN2       0.020
 MGN      plan-2    CD        0.020
 MGN      plan-2    CG        0.020
 MGN      plan-2    OE1       0.020
 MGN      plan-2    NE2       0.020
 MGN      plan-2    HE22      0.020
 MGN      plan-2    HE21      0.020
 MGN      plan-3    NE2       0.020
 MGN      plan-3    CD        0.020
 MGN      plan-3    HE21      0.020
 MGN      plan-3    HE22      0.020
 MGN      plan-4    C         0.020
 MGN      plan-4    CA        0.020
 MGN      plan-4    O         0.020
 MGN      plan-4    OXT       0.020
# ------------------------------------------------------
