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
DGN      DGN 'D-GLUTAMINE                         ' peptide            19  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DGN
#
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
 DGN           N      N    NH2       0.000      0.000    0.000    0.000
 DGN           HN1    H    H         0.000      0.535   -0.633   -0.583
 DGN           HN2    H    H         0.000      0.359    0.258    0.912
 DGN           CA     C    CH1       0.000     -1.283    0.538   -0.472
 DGN           HA     H    H         0.000     -1.258    1.636   -0.429
 DGN           CB     C    CH2       0.000     -2.412    0.019    0.418
 DGN           HB2    H    H         0.000     -2.437   -1.072    0.373
 DGN           HB3    H    H         0.000     -3.365    0.419    0.066
 DGN           CG     C    CH2       0.000     -2.172    0.465    1.860
 DGN           HG2    H    H         0.000     -2.145    1.556    1.903
 DGN           HG3    H    H         0.000     -1.218    0.065    2.210
 DGN           CD     C    C         0.000     -3.284   -0.046    2.738
 DGN           NE2    N    NH2       0.000     -3.284    0.227    4.058
 DGN           HE22   H    H         0.000     -2.536    0.776    4.466
 DGN           HE21   H    H         0.000     -4.030   -0.116    4.651
 DGN           OE1    O    O         0.000     -4.181   -0.704    2.257
 DGN           C      C    C         0.000     -1.519    0.097   -1.892
 DGN           O      O    OC       -0.500     -1.053   -0.991   -2.297
 DGN           OXT    O    OC       -0.500     -2.182    0.820   -2.669
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
 DGN      N      n/a    CA     START
 DGN      HN1    N      .      .
 DGN      HN2    N      .      .
 DGN      CA     N      C      .
 DGN      HA     CA     .      .
 DGN      CB     CA     CG     .
 DGN      HB2    CB     .      .
 DGN      HB3    CB     .      .
 DGN      CG     CB     CD     .
 DGN      HG2    CG     .      .
 DGN      HG3    CG     .      .
 DGN      CD     CG     OE1    .
 DGN      NE2    CD     HE21   .
 DGN      HE22   NE2    .      .
 DGN      HE21   NE2    .      .
 DGN      OE1    CD     .      .
 DGN      C      CA     .      END
 DGN      O      C      .      .
 DGN      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
 DGN      CA     N         single      1.450    0.020
 DGN      C      CA        single      1.500    0.020
 DGN      CB     CA        single      1.524    0.020
 DGN      HA     CA        single      1.099    0.020
 DGN      O      C         deloc       1.250    0.020
 DGN      OXT    C         deloc       1.250    0.020
 DGN      CG     CB        single      1.524    0.020
 DGN      HB2    CB        single      1.092    0.020
 DGN      HB3    CB        single      1.092    0.020
 DGN      CD     CG        single      1.510    0.020
 DGN      HG2    CG        single      1.092    0.020
 DGN      HG3    CG        single      1.092    0.020
 DGN      OE1    CD        double      1.220    0.020
 DGN      NE2    CD        single      1.332    0.020
 DGN      HN1    N         single      1.010    0.020
 DGN      HN2    N         single      1.010    0.020
 DGN      HE21   NE2       single      1.010    0.020
 DGN      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
 DGN      HN1    N      HN2     120.000    3.000
 DGN      HN1    N      CA      120.000    3.000
 DGN      HN2    N      CA      120.000    3.000
 DGN      N      CA     HA      109.470    3.000
 DGN      N      CA     CB      109.470    3.000
 DGN      N      CA     C       109.470    3.000
 DGN      HA     CA     CB      108.340    3.000
 DGN      HA     CA     C       108.810    3.000
 DGN      CB     CA     C       109.470    3.000
 DGN      CA     CB     HB2     109.470    3.000
 DGN      CA     CB     HB3     109.470    3.000
 DGN      CA     CB     CG      111.000    3.000
 DGN      HB2    CB     HB3     107.900    3.000
 DGN      HB2    CB     CG      109.470    3.000
 DGN      HB3    CB     CG      109.470    3.000
 DGN      CB     CG     HG2     109.470    3.000
 DGN      CB     CG     HG3     109.470    3.000
 DGN      CB     CG     CD      109.470    3.000
 DGN      HG2    CG     HG3     107.900    3.000
 DGN      HG2    CG     CD      109.470    3.000
 DGN      HG3    CG     CD      109.470    3.000
 DGN      CG     CD     NE2     116.500    3.000
 DGN      CG     CD     OE1     120.500    3.000
 DGN      NE2    CD     OE1     123.000    3.000
 DGN      CD     NE2    HE22    120.000    3.000
 DGN      CD     NE2    HE21    120.000    3.000
 DGN      HE22   NE2    HE21    120.000    3.000
 DGN      CA     C      O       118.500    3.000
 DGN      CA     C      OXT     118.500    3.000
 DGN      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
 DGN      var_1    HN2    N      CA     C        175.000   20.000   1
 DGN      var_2    N      CA     CB     CG        59.945   20.000   3
 DGN      var_3    CA     CB     CG     CD       179.994   20.000   3
 DGN      var_4    CB     CG     CD     OE1        0.072   20.000   3
 DGN      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
 DGN      chir_01  CA     N      C      CB        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
 DGN      plan-1    N         0.020
 DGN      plan-1    CA        0.020
 DGN      plan-1    HN1       0.020
 DGN      plan-1    HN2       0.020
 DGN      plan-2    C         0.020
 DGN      plan-2    CA        0.020
 DGN      plan-2    O         0.020
 DGN      plan-2    OXT       0.020
 DGN      plan-3    CD        0.020
 DGN      plan-3    CG        0.020
 DGN      plan-3    OE1       0.020
 DGN      plan-3    NE2       0.020
 DGN      plan-3    HE22      0.020
 DGN      plan-3    HE21      0.020
 DGN      plan-4    NE2       0.020
 DGN      plan-4    CD        0.020
 DGN      plan-4    HE21      0.020
 DGN      plan-4    HE22      0.020
# ------------------------------------------------------
