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
AGQ      AGQ '3-[(3E)-3-(carbamimidoylhydrazono)-4' peptide            31  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AGQ
#
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
 AGQ           N      N    NH2       0.000      0.000    0.000    0.000
 AGQ           HN1    H    H         0.000      0.771    0.647    0.116
 AGQ           HN2    H    H         0.000     -0.814    0.085    0.597
 AGQ           CA     C    CH1       0.000      0.062   -1.051   -1.024
 AGQ           HA     H    H         0.000      0.076   -2.037   -0.537
 AGQ           CB     C    CH2       0.000     -1.164   -0.949   -1.935
 AGQ           HB2    H    H         0.000     -1.073   -1.671   -2.749
 AGQ           HB3    H    H         0.000     -1.225    0.059   -2.349
 AGQ           CG     C    CR6       0.000     -2.408   -1.243   -1.137
 AGQ           CD2    C    CR16      0.000     -3.113   -0.222   -0.600
 AGQ           HD2    H    H         0.000     -2.783    0.799   -0.744
 AGQ           CE2    C    CR6       0.000     -4.286   -0.490    0.152
 AGQ           N5     N    N         0.000     -4.987    0.503    0.678
 AGQ           N6     N    NH1       0.000     -4.603    1.723    0.511
 AGQ           HN6    H    H         0.000     -3.767    1.920   -0.021
 AGQ           C7     C    C         0.000     -5.335    2.760    1.060
 AGQ           N9     N    NH2       0.000     -4.925    4.061    0.881
 AGQ           HN92   H    H         0.000     -4.085    4.274    0.347
 AGQ           HN91   H    H         0.000     -5.455    4.834    1.279
 AGQ           N8     N    N         0.000     -6.412    2.505    1.744
 AGQ           HN8    H    H         0.000     -6.930    3.217    2.131
 AGQ           CZ     C    CR6       0.000     -4.715   -1.882    0.337
 AGQ           OH     O    OH1       0.000     -5.831   -2.165    1.052
 AGQ           HH     H    H         0.000     -5.962   -3.123    1.075
 AGQ           CE1    C    CR16      0.000     -3.975   -2.885   -0.214
 AGQ           HE1    H    H         0.000     -4.278   -3.916   -0.083
 AGQ           CD1    C    CR6       0.000     -2.819   -2.582   -0.954
 AGQ           OZ     O    O         0.000     -2.162   -3.488   -1.445
 AGQ           C      C    C         0.000      1.314   -0.880   -1.845
 AGQ           OXT    O    OC       -0.500      1.765   -1.840   -2.508
 AGQ           O      O    OC       -0.500      1.902    0.225   -1.865
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
 AGQ      N      n/a    CA     START
 AGQ      HN1    N      .      .
 AGQ      HN2    N      .      .
 AGQ      CA     N      C      .
 AGQ      HA     CA     .      .
 AGQ      CB     CA     CG     .
 AGQ      HB2    CB     .      .
 AGQ      HB3    CB     .      .
 AGQ      CG     CB     CD2    .
 AGQ      CD2    CG     CE2    .
 AGQ      HD2    CD2    .      .
 AGQ      CE2    CD2    CZ     .
 AGQ      N5     CE2    N6     .
 AGQ      N6     N5     C7     .
 AGQ      HN6    N6     .      .
 AGQ      C7     N6     N8     .
 AGQ      N9     C7     HN91   .
 AGQ      HN92   N9     .      .
 AGQ      HN91   N9     .      .
 AGQ      N8     C7     HN8    .
 AGQ      HN8    N8     .      .
 AGQ      CZ     CE2    CE1    .
 AGQ      OH     CZ     HH     .
 AGQ      HH     OH     .      .
 AGQ      CE1    CZ     CD1    .
 AGQ      HE1    CE1    .      .
 AGQ      CD1    CE1    OZ     .
 AGQ      OZ     CD1    .      .
 AGQ      C      CA     .      END
 AGQ      OXT    C      .      .
 AGQ      O      C      .      .
 AGQ      CG     CD1    .    ADD
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
 AGQ      OXT    C         deloc       1.250    0.020
 AGQ      O      C         deloc       1.250    0.020
 AGQ      C      CA        single      1.500    0.020
 AGQ      CA     N         single      1.450    0.020
 AGQ      N6     N5        single      1.320    0.020
 AGQ      N5     CE2       double      1.355    0.020
 AGQ      C7     N6        single      1.330    0.020
 AGQ      N8     C7        double      1.260    0.020
 AGQ      N9     C7        single      1.332    0.020
 AGQ      CB     CA        single      1.524    0.020
 AGQ      CG     CB        single      1.511    0.020
 AGQ      CG     CD1       single      1.487    0.020
 AGQ      CD2    CG        double      1.390    0.020
 AGQ      OH     CZ        single      1.362    0.020
 AGQ      CE1    CZ        double      1.390    0.020
 AGQ      CZ     CE2       single      1.487    0.020
 AGQ      OZ     CD1       double      1.250    0.020
 AGQ      CD1    CE1       single      1.390    0.020
 AGQ      CE2    CD2       single      1.390    0.020
 AGQ      HA     CA        single      1.099    0.020
 AGQ      HB2    CB        single      1.092    0.020
 AGQ      HB3    CB        single      1.092    0.020
 AGQ      HH     OH        single      0.967    0.020
 AGQ      HD2    CD2       single      1.083    0.020
 AGQ      HE1    CE1       single      1.083    0.020
 AGQ      HN1    N         single      1.010    0.020
 AGQ      HN2    N         single      1.010    0.020
 AGQ      HN6    N6        single      1.010    0.020
 AGQ      HN8    N8        single      0.954    0.020
 AGQ      HN91   N9        single      1.010    0.020
 AGQ      HN92   N9        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
 AGQ      HN1    N      HN2     120.000    3.000
 AGQ      HN1    N      CA      120.000    3.000
 AGQ      HN2    N      CA      120.000    3.000
 AGQ      N      CA     HA      109.470    3.000
 AGQ      N      CA     CB      109.470    3.000
 AGQ      N      CA     C       109.470    3.000
 AGQ      HA     CA     CB      108.340    3.000
 AGQ      HA     CA     C       108.810    3.000
 AGQ      CB     CA     C       109.470    3.000
 AGQ      CA     CB     HB2     109.470    3.000
 AGQ      CA     CB     HB3     109.470    3.000
 AGQ      CA     CB     CG      109.470    3.000
 AGQ      HB2    CB     HB3     107.900    3.000
 AGQ      HB2    CB     CG      109.470    3.000
 AGQ      HB3    CB     CG      109.470    3.000
 AGQ      CB     CG     CD2     120.000    3.000
 AGQ      CB     CG     CD1     120.000    3.000
 AGQ      CD2    CG     CD1     120.000    3.000
 AGQ      CG     CD2    HD2     120.000    3.000
 AGQ      CG     CD2    CE2     120.000    3.000
 AGQ      HD2    CD2    CE2     120.000    3.000
 AGQ      CD2    CE2    N5      120.000    3.000
 AGQ      CD2    CE2    CZ      120.000    3.000
 AGQ      N5     CE2    CZ      120.000    3.000
 AGQ      CE2    N5     N6      120.000    3.000
 AGQ      N5     N6     HN6     120.000    3.000
 AGQ      N5     N6     C7      120.000    3.000
 AGQ      HN6    N6     C7      120.000    3.000
 AGQ      N6     C7     N9      120.000    3.000
 AGQ      N6     C7     N8      120.000    3.000
 AGQ      N9     C7     N8      120.000    3.000
 AGQ      C7     N9     HN92    120.000    3.000
 AGQ      C7     N9     HN91    120.000    3.000
 AGQ      HN92   N9     HN91    120.000    3.000
 AGQ      C7     N8     HN8     120.000    3.000
 AGQ      CE2    CZ     OH      120.000    3.000
 AGQ      CE2    CZ     CE1     120.000    3.000
 AGQ      OH     CZ     CE1     120.000    3.000
 AGQ      CZ     OH     HH      109.470    3.000
 AGQ      CZ     CE1    HE1     120.000    3.000
 AGQ      CZ     CE1    CD1     120.000    3.000
 AGQ      HE1    CE1    CD1     120.000    3.000
 AGQ      CE1    CD1    OZ      120.000    3.000
 AGQ      CE1    CD1    CG      120.000    3.000
 AGQ      OZ     CD1    CG      120.000    3.000
 AGQ      CA     C      OXT     118.500    3.000
 AGQ      CA     C      O       118.500    3.000
 AGQ      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
 AGQ      var_1    HN2    N      CA     C        175.000   20.000   1
 AGQ      var_2    N      CA     CB     CG       -64.999   20.000   3
 AGQ      var_3    CA     CB     CG     CD2       94.732   20.000   2
 AGQ      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 AGQ      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 AGQ      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 AGQ      CONST_4  CD2    CE2    N5     N6        -0.195    0.000   0
 AGQ      var_4    CE2    N5     N6     C7       179.973   20.000   1
 AGQ      CONST_5  N5     N6     C7     N8         0.000    0.000   0
 AGQ      CONST_6  N6     C7     N9     HN91     180.000    0.000   0
 AGQ      CONST_7  N6     C7     N8     HN8      180.000    0.000   0
 AGQ      CONST_8  CD2    CE2    CZ     CE1        0.000    0.000   0
 AGQ      var_5    CE2    CZ     OH     HH      -179.777   20.000   1
 AGQ      CONST_9  CE2    CZ     CE1    CD1        0.000    0.000   0
 AGQ      CONST_10 CZ     CE1    CD1    OZ       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
 AGQ      chir_01  CA     C      N      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
 AGQ      plan-1    C         0.020
 AGQ      plan-1    OXT       0.020
 AGQ      plan-1    O         0.020
 AGQ      plan-1    CA        0.020
 AGQ      plan-2    N         0.020
 AGQ      plan-2    CA        0.020
 AGQ      plan-2    HN1       0.020
 AGQ      plan-2    HN2       0.020
 AGQ      plan-3    N5        0.020
 AGQ      plan-3    N6        0.020
 AGQ      plan-3    CE2       0.020
 AGQ      plan-3    CZ        0.020
 AGQ      plan-3    CD2       0.020
 AGQ      plan-3    CG        0.020
 AGQ      plan-3    CD1       0.020
 AGQ      plan-3    CE1       0.020
 AGQ      plan-3    CB        0.020
 AGQ      plan-3    OH        0.020
 AGQ      plan-3    OZ        0.020
 AGQ      plan-3    HD2       0.020
 AGQ      plan-3    HE1       0.020
 AGQ      plan-3    HN6       0.020
 AGQ      plan-4    N6        0.020
 AGQ      plan-4    N5        0.020
 AGQ      plan-4    C7        0.020
 AGQ      plan-4    HN6       0.020
 AGQ      plan-5    C7        0.020
 AGQ      plan-5    N6        0.020
 AGQ      plan-5    N8        0.020
 AGQ      plan-5    N9        0.020
 AGQ      plan-5    HN8       0.020
 AGQ      plan-5    HN6       0.020
 AGQ      plan-5    HN92      0.020
 AGQ      plan-5    HN91      0.020
 AGQ      plan-6    N9        0.020
 AGQ      plan-6    C7        0.020
 AGQ      plan-6    HN91      0.020
 AGQ      plan-6    HN92      0.020
# ------------------------------------------------------
