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
AGT      AGT 'S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]MET' peptide            34  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AGT
#
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
 AGT           N      N    NH2       0.000      0.000    0.000    0.000
 AGT           HN1    H    H         0.000      0.917   -0.388   -0.158
 AGT           HN2    H    H         0.000     -0.112    0.988    0.169
 AGT           CA     C    CH1       0.000     -1.156   -0.861   -0.016
 AGT           HA     H    H         0.000     -1.535   -0.900    1.016
 AGT           CB     C    CH2       0.000     -2.285   -0.287   -0.877
 AGT           HB     H    H         0.000     -2.485    0.724   -0.517
 AGT           HB2    H    H         0.000     -3.166   -0.912   -0.714
 AGT           SG     S    S2        0.000     -1.898   -0.236   -2.646
 AGT           CZ     C    CH1       0.000     -3.464    0.491   -3.273
 AGT           HZ     H    H         0.000     -3.617    1.467   -2.793
 AGT           NH2    N    NH2       0.000     -3.354    0.691   -4.717
 AGT           HH22   H    H         0.000     -2.480    0.508   -5.191
 AGT           HH21   H    H         0.000     -4.153    1.014   -5.248
 AGT           NE     N    NH1       0.000     -4.599   -0.375   -2.948
 AGT           HNE    H    H         0.000     -4.508   -1.260   -2.470
 AGT           CD     C    CH2       0.000     -5.874    0.176   -3.387
 AGT           HDC1   H    H         0.000     -5.849    0.277   -4.474
 AGT           HDC2   H    H         0.000     -5.997    1.162   -2.933
 AGT           CG     C    CH2       0.000     -7.040   -0.718   -2.985
 AGT           HGC1   H    H         0.000     -7.023   -0.831   -1.899
 AGT           HGC2   H    H         0.000     -6.896   -1.695   -3.453
 AGT           CK     C    CH2       0.000     -8.390   -0.137   -3.419
 AGT           HKC1   H    H         0.000     -8.367   -0.009   -4.503
 AGT           HKC2   H    H         0.000     -8.504    0.837   -2.940
 AGT           CJ     C    CH2       0.000     -9.563   -1.034   -3.037
 AGT           HJC1   H    H         0.000     -9.542   -1.172   -1.953
 AGT           HJC2   H    H         0.000     -9.422   -1.999   -3.528
 AGT           NB     N    NH2       0.000    -10.829   -0.477   -3.426
 AGT           HNB2   H    H         0.000    -10.867    0.446   -3.828
 AGT           HNB1   H    H         0.000    -11.673   -1.012   -3.295
 AGT           C      C    C         0.000     -0.798   -2.285   -0.405
 AGT           O      O    OC       -0.500      0.343   -2.637   -0.778
 AGT           OXT    O    OC       -0.500     -1.764   -3.077   -0.330
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
 AGT      N      n/a    CA     START
 AGT      HN1    N      .      .
 AGT      HN2    N      .      .
 AGT      CA     N      C      .
 AGT      HA     CA     .      .
 AGT      CB     CA     SG     .
 AGT      HB     CB     .      .
 AGT      HB2    CB     .      .
 AGT      SG     CB     CZ     .
 AGT      CZ     SG     NE     .
 AGT      HZ     CZ     .      .
 AGT      NH2    CZ     HH21   .
 AGT      HH22   NH2    .      .
 AGT      HH21   NH2    .      .
 AGT      NE     CZ     CD     .
 AGT      HNE    NE     .      .
 AGT      CD     NE     CG     .
 AGT      HDC1   CD     .      .
 AGT      HDC2   CD     .      .
 AGT      CG     CD     CK     .
 AGT      HGC1   CG     .      .
 AGT      HGC2   CG     .      .
 AGT      CK     CG     CJ     .
 AGT      HKC1   CK     .      .
 AGT      HKC2   CK     .      .
 AGT      CJ     CK     NB     .
 AGT      HJC1   CJ     .      .
 AGT      HJC2   CJ     .      .
 AGT      NB     CJ     HNB1   .
 AGT      HNB2   NB     .      .
 AGT      HNB1   NB     .      .
 AGT      C      CA     .      END
 AGT      O      C      .      .
 AGT      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
 AGT      O      C         deloc       1.250    0.020
 AGT      C      CA        single      1.500    0.020
 AGT      OXT    C         deloc       1.250    0.020
 AGT      CA     N         single      1.450    0.020
 AGT      CB     CA        single      1.524    0.020
 AGT      HA     CA        single      1.099    0.020
 AGT      SG     CB        single      1.762    0.020
 AGT      HB     CB        single      1.092    0.020
 AGT      HB2    CB        single      1.092    0.020
 AGT      CZ     SG        single      1.765    0.020
 AGT      NH2    CZ        single      1.450    0.020
 AGT      NE     CZ        single      1.450    0.020
 AGT      HZ     CZ        single      1.099    0.020
 AGT      CD     NE        single      1.450    0.020
 AGT      CG     CD        single      1.524    0.020
 AGT      HDC1   CD        single      1.092    0.020
 AGT      HDC2   CD        single      1.092    0.020
 AGT      CK     CG        single      1.524    0.020
 AGT      HGC1   CG        single      1.092    0.020
 AGT      HGC2   CG        single      1.092    0.020
 AGT      CJ     CK        single      1.524    0.020
 AGT      HKC1   CK        single      1.092    0.020
 AGT      HKC2   CK        single      1.092    0.020
 AGT      NB     CJ        single      1.450    0.020
 AGT      HJC1   CJ        single      1.092    0.020
 AGT      HJC2   CJ        single      1.092    0.020
 AGT      HN1    N         single      1.010    0.020
 AGT      HN2    N         single      1.010    0.020
 AGT      HH21   NH2       single      1.010    0.020
 AGT      HH22   NH2       single      1.010    0.020
 AGT      HNE    NE        single      1.010    0.020
 AGT      HNB1   NB        single      1.010    0.020
 AGT      HNB2   NB        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
 AGT      HN1    N      HN2     120.000    3.000
 AGT      HN1    N      CA      120.000    3.000
 AGT      HN2    N      CA      120.000    3.000
 AGT      N      CA     HA      109.470    3.000
 AGT      N      CA     CB      109.470    3.000
 AGT      N      CA     C       109.470    3.000
 AGT      HA     CA     CB      108.340    3.000
 AGT      HA     CA     C       108.810    3.000
 AGT      CB     CA     C       109.470    3.000
 AGT      CA     CB     HB      109.470    3.000
 AGT      CA     CB     HB2     109.470    3.000
 AGT      CA     CB     SG      109.500    3.000
 AGT      HB     CB     HB2     107.900    3.000
 AGT      HB     CB     SG      109.500    3.000
 AGT      HB2    CB     SG      109.500    3.000
 AGT      CB     SG     CZ       99.377    3.000
 AGT      SG     CZ     HZ      109.500    3.000
 AGT      SG     CZ     NH2     109.500    3.000
 AGT      SG     CZ     NE      109.500    3.000
 AGT      HZ     CZ     NH2     109.470    3.000
 AGT      HZ     CZ     NE      108.550    3.000
 AGT      NH2    CZ     NE      109.500    3.000
 AGT      CZ     NH2    HH22    120.000    3.000
 AGT      CZ     NH2    HH21    120.000    3.000
 AGT      HH22   NH2    HH21    120.000    3.000
 AGT      CZ     NE     HNE     118.500    3.000
 AGT      CZ     NE     CD      120.000    3.000
 AGT      HNE    NE     CD      118.500    3.000
 AGT      NE     CD     HDC1    109.470    3.000
 AGT      NE     CD     HDC2    109.470    3.000
 AGT      NE     CD     CG      112.000    3.000
 AGT      HDC1   CD     HDC2    107.900    3.000
 AGT      HDC1   CD     CG      109.470    3.000
 AGT      HDC2   CD     CG      109.470    3.000
 AGT      CD     CG     HGC1    109.470    3.000
 AGT      CD     CG     HGC2    109.470    3.000
 AGT      CD     CG     CK      111.000    3.000
 AGT      HGC1   CG     HGC2    107.900    3.000
 AGT      HGC1   CG     CK      109.470    3.000
 AGT      HGC2   CG     CK      109.470    3.000
 AGT      CG     CK     HKC1    109.470    3.000
 AGT      CG     CK     HKC2    109.470    3.000
 AGT      CG     CK     CJ      111.000    3.000
 AGT      HKC1   CK     HKC2    107.900    3.000
 AGT      HKC1   CK     CJ      109.470    3.000
 AGT      HKC2   CK     CJ      109.470    3.000
 AGT      CK     CJ     HJC1    109.470    3.000
 AGT      CK     CJ     HJC2    109.470    3.000
 AGT      CK     CJ     NB      109.470    3.000
 AGT      HJC1   CJ     HJC2    107.900    3.000
 AGT      HJC1   CJ     NB      109.470    3.000
 AGT      HJC2   CJ     NB      109.470    3.000
 AGT      CJ     NB     HNB2    120.000    3.000
 AGT      CJ     NB     HNB1    120.000    3.000
 AGT      HNB2   NB     HNB1    120.000    3.000
 AGT      CA     C      O       118.500    3.000
 AGT      CA     C      OXT     118.500    3.000
 AGT      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
 AGT      var_1    HN2    N      CA     C        175.000   20.000   1
 AGT      var_2    N      CA     CB     SG        67.251   20.000   3
 AGT      var_3    CA     CB     SG     CZ       179.981   20.000   1
 AGT      var_4    CB     SG     CZ     NE       -60.380   20.000   1
 AGT      var_5    SG     CZ     NH2    HH21     175.000   20.000   1
 AGT      var_6    SG     CZ     NE     CD       178.179   20.000   3
 AGT      var_7    CZ     NE     CD     CG      -177.691   20.000   3
 AGT      var_8    NE     CD     CG     CK       178.960   20.000   3
 AGT      var_9    CD     CG     CK     CJ       179.276   20.000   3
 AGT      var_10   CG     CK     CJ     NB       179.100   20.000   3
 AGT      var_11   CK     CJ     NB     HNB1     175.000   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
 AGT      chir_01  CA     C      N      CB        negativ
 AGT      chir_02  CZ     SG     NH2    NE        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
 AGT      plan-1    C         0.020
 AGT      plan-1    O         0.020
 AGT      plan-1    CA        0.020
 AGT      plan-1    OXT       0.020
 AGT      plan-2    N         0.020
 AGT      plan-2    CA        0.020
 AGT      plan-2    HN1       0.020
 AGT      plan-2    HN2       0.020
 AGT      plan-3    NH2       0.020
 AGT      plan-3    CZ        0.020
 AGT      plan-3    HH21      0.020
 AGT      plan-3    HH22      0.020
 AGT      plan-4    NE        0.020
 AGT      plan-4    CZ        0.020
 AGT      plan-4    CD        0.020
 AGT      plan-4    HNE       0.020
 AGT      plan-5    NB        0.020
 AGT      plan-5    CJ        0.020
 AGT      plan-5    HNB1      0.020
 AGT      plan-5    HNB2      0.020
# ------------------------------------------------------
