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
GND      GND '2-AMINO-5-GUANIDINO-PENTANOIC ACID  ' peptide            26  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GND
#
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
 GND           N      N    NT3       1.000      0.000    0.000    0.000
 GND           HN1    H    H         0.000      0.064    0.967    0.360
 GND           HN2    H    H         0.000     -0.330   -0.626    0.753
 GND           HN3    H    H         0.000      0.932   -0.310   -0.320
 GND           CA     C    CH1       0.000     -0.960   -0.045   -1.142
 GND           HA     H    H         0.000     -0.658    0.699   -1.893
 GND           CB     C    CH2       0.000     -0.929   -1.439   -1.779
 GND           HB1    H    H         0.000      0.085   -1.606   -2.150
 GND           HB2    H    H         0.000     -1.626   -1.431   -2.619
 GND           CG     C    CH2       0.000     -1.310   -2.561   -0.805
 GND           HG1    H    H         0.000     -2.328   -2.372   -0.457
 GND           HG2    H    H         0.000     -0.623   -2.518    0.042
 GND           CD     C    CH2       0.000     -1.240   -3.945   -1.450
 GND           HD1    H    H         0.000     -0.219   -4.120   -1.797
 GND           HD2    H    H         0.000     -1.922   -3.971   -2.302
 GND           NE     N    NH1       0.000     -1.610   -4.969   -0.503
 GND           HNE    H    H         0.000     -1.860   -4.656    0.424
 GND           CZ     C    C         0.000     -1.658   -6.329   -0.727
 GND           NH2    N    NH2       0.000     -1.318   -6.766   -1.983
 GND           HH22   H    H         0.000     -1.045   -6.105   -2.708
 GND           HH21   H    H         0.000     -1.334   -7.757   -2.212
 GND           NH1    N    N         0.000     -2.014   -7.160    0.217
 GND           HNH1   H    H         0.000     -2.046   -8.108    0.055
 GND           C      C    C         0.000     -2.351    0.290   -0.648
 GND           OXT    O    OC       -0.500     -3.177    0.361   -1.584
 GND           O      O    OC       -0.500     -2.662    0.476    0.550
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
 GND      N      n/a    CA     START
 GND      HN1    N      .      .
 GND      HN2    N      .      .
 GND      HN3    N      .      .
 GND      CA     N      C      .
 GND      HA     CA     .      .
 GND      CB     CA     CG     .
 GND      HB1    CB     .      .
 GND      HB2    CB     .      .
 GND      CG     CB     CD     .
 GND      HG1    CG     .      .
 GND      HG2    CG     .      .
 GND      CD     CG     NE     .
 GND      HD1    CD     .      .
 GND      HD2    CD     .      .
 GND      NE     CD     CZ     .
 GND      HNE    NE     .      .
 GND      CZ     NE     NH1    .
 GND      NH2    CZ     HH21   .
 GND      HH22   NH2    .      .
 GND      HH21   NH2    .      .
 GND      NH1    CZ     HNH1   .
 GND      HNH1   NH1    .      .
 GND      C      CA     .      END
 GND      OXT    C      .      .
 GND      O      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
 GND      CB     CA        single      1.524    0.020
 GND      C      CA        single      1.500    0.020
 GND      CA     N         single      1.488    0.020
 GND      HA     CA        single      1.099    0.020
 GND      CG     CB        single      1.524    0.020
 GND      HB1    CB        single      1.092    0.020
 GND      HB2    CB        single      1.092    0.020
 GND      CD     CG        single      1.524    0.020
 GND      HG1    CG        single      1.092    0.020
 GND      HG2    CG        single      1.092    0.020
 GND      NE     CD        single      1.450    0.020
 GND      HD1    CD        single      1.092    0.020
 GND      HD2    CD        single      1.092    0.020
 GND      CZ     NE        single      1.330    0.020
 GND      NH1    CZ        double      1.260    0.020
 GND      NH2    CZ        single      1.332    0.020
 GND      OXT    C         deloc       1.250    0.020
 GND      O      C         deloc       1.250    0.020
 GND      HNE    NE        single      1.010    0.020
 GND      HNH1   NH1       single      0.954    0.020
 GND      HH21   NH2       single      1.010    0.020
 GND      HH22   NH2       single      1.010    0.020
 GND      HN1    N         single      1.033    0.020
 GND      HN2    N         single      1.033    0.020
 GND      HN3    N         single      1.033    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
 GND      HN1    N      HN2     109.470    3.000
 GND      HN1    N      HN3     109.470    3.000
 GND      HN2    N      HN3     109.470    3.000
 GND      HN1    N      CA      109.470    3.000
 GND      HN2    N      CA      109.470    3.000
 GND      HN3    N      CA      109.470    3.000
 GND      N      CA     HA      108.550    3.000
 GND      N      CA     CB      110.000    3.000
 GND      N      CA     C       111.600    3.000
 GND      HA     CA     CB      108.340    3.000
 GND      HA     CA     C       108.810    3.000
 GND      CB     CA     C       109.470    3.000
 GND      CA     CB     HB1     109.470    3.000
 GND      CA     CB     HB2     109.470    3.000
 GND      CA     CB     CG      111.000    3.000
 GND      HB1    CB     HB2     107.900    3.000
 GND      HB1    CB     CG      109.470    3.000
 GND      HB2    CB     CG      109.470    3.000
 GND      CB     CG     HG1     109.470    3.000
 GND      CB     CG     HG2     109.470    3.000
 GND      CB     CG     CD      111.000    3.000
 GND      HG1    CG     HG2     107.900    3.000
 GND      HG1    CG     CD      109.470    3.000
 GND      HG2    CG     CD      109.470    3.000
 GND      CG     CD     HD1     109.470    3.000
 GND      CG     CD     HD2     109.470    3.000
 GND      CG     CD     NE      112.000    3.000
 GND      HD1    CD     HD2     107.900    3.000
 GND      HD1    CD     NE      109.470    3.000
 GND      HD2    CD     NE      109.470    3.000
 GND      CD     NE     HNE     118.500    3.000
 GND      CD     NE     CZ      121.500    3.000
 GND      HNE    NE     CZ      120.000    3.000
 GND      NE     CZ     NH2     120.000    3.000
 GND      NE     CZ     NH1     120.000    3.000
 GND      NH2    CZ     NH1     120.000    3.000
 GND      CZ     NH2    HH22    120.000    3.000
 GND      CZ     NH2    HH21    120.000    3.000
 GND      HH22   NH2    HH21    120.000    3.000
 GND      CZ     NH1    HNH1    120.000    3.000
 GND      CA     C      OXT     118.500    3.000
 GND      CA     C      O       118.500    3.000
 GND      OXT    C      O       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
 GND      var_1    HN3    N      CA     C        175.000   20.000   1
 GND      var_2    N      CA     CB     CG        59.815   20.000   3
 GND      var_3    CA     CB     CG     CD      -178.607   20.000   3
 GND      var_4    CB     CG     CD     NE      -179.806   20.000   3
 GND      var_5    CG     CD     NE     CZ      -179.811   20.000   3
 GND      CONST_1  CD     NE     CZ     NH1      180.000    0.000   0
 GND      CONST_2  NE     CZ     NH2    HH21     180.000    0.000   0
 GND      CONST_3  NE     CZ     NH1    HNH1     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
 GND      chir_01  CA     CB     C      N         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
 GND      plan-1    NE        0.020
 GND      plan-1    CD        0.020
 GND      plan-1    CZ        0.020
 GND      plan-1    HNE       0.020
 GND      plan-2    CZ        0.020
 GND      plan-2    NE        0.020
 GND      plan-2    NH1       0.020
 GND      plan-2    NH2       0.020
 GND      plan-2    HNH1      0.020
 GND      plan-2    HNE       0.020
 GND      plan-2    HH22      0.020
 GND      plan-2    HH21      0.020
 GND      plan-3    NH2       0.020
 GND      plan-3    CZ        0.020
 GND      plan-3    HH21      0.020
 GND      plan-3    HH22      0.020
 GND      plan-4    C         0.020
 GND      plan-4    CA        0.020
 GND      plan-4    OXT       0.020
 GND      plan-4    O         0.020
# ------------------------------------------------------
