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
2AG      2AG '(2S)-2-aminopent-4-enoic acid       ' peptide            16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AG
#
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
 2AG           N      N    NH2       0.000      0.000    0.000    0.000
 2AG           HN1    H    H         0.000      0.812    0.028    0.605
 2AG           HN2    H    H         0.000     -0.064   -0.718   -0.712
 2AG           CA     C    CH1       0.000     -1.075    0.991    0.153
 2AG           HA     H    H         0.000     -1.126    1.617   -0.749
 2AG           CB     C    CH2       0.000     -2.409    0.270    0.349
 2AG           HB2    H    H         0.000     -3.192    1.003    0.552
 2AG           HB3    H    H         0.000     -2.329   -0.419    1.193
 2AG           C1E    C    C1        0.000     -2.752   -0.502   -0.899
 2AG           H1E    H    H         0.000     -2.792    0.003   -1.850
 2AG           C1A    C    C2        0.000     -3.002   -1.785   -0.828
 2AG           H1AA   H    H         0.000     -2.961   -2.285    0.123
 2AG           H1A    H    H         0.000     -3.246   -2.333   -1.720
 2AG           C      C    C         0.000     -0.790    1.859    1.351
 2AG           O      O    OC       -0.500     -0.002    1.462    2.239
 2AG           OXT    O    OC       -0.500     -1.343    2.976    1.460
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
 2AG      N      n/a    CA     START
 2AG      HN1    N      .      .
 2AG      HN2    N      .      .
 2AG      CA     N      C      .
 2AG      HA     CA     .      .
 2AG      CB     CA     C1E    .
 2AG      HB2    CB     .      .
 2AG      HB3    CB     .      .
 2AG      C1E    CB     C1A    .
 2AG      H1E    C1E    .      .
 2AG      C1A    C1E    H1A    .
 2AG      H1AA   C1A    .      .
 2AG      H1A    C1A    .      .
 2AG      C      CA     .      END
 2AG      O      C      .      .
 2AG      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
 2AG      C1A    C1E       double      1.320    0.020
 2AG      H1A    C1A       single      1.077    0.020
 2AG      H1AA   C1A       single      1.077    0.020
 2AG      C1E    CB        single      1.510    0.020
 2AG      H1E    C1E       single      1.077    0.020
 2AG      CB     CA        single      1.524    0.020
 2AG      HB2    CB        single      1.092    0.020
 2AG      HB3    CB        single      1.092    0.020
 2AG      C      CA        single      1.500    0.020
 2AG      CA     N         single      1.450    0.020
 2AG      HA     CA        single      1.099    0.020
 2AG      O      C         deloc       1.250    0.020
 2AG      OXT    C         deloc       1.250    0.020
 2AG      HN1    N         single      1.010    0.020
 2AG      HN2    N         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
 2AG      HN1    N      HN2     120.000    3.000
 2AG      HN1    N      CA      120.000    3.000
 2AG      HN2    N      CA      120.000    3.000
 2AG      N      CA     HA      109.470    3.000
 2AG      N      CA     CB      109.470    3.000
 2AG      N      CA     C       109.470    3.000
 2AG      HA     CA     CB      108.340    3.000
 2AG      HA     CA     C       108.810    3.000
 2AG      CB     CA     C       109.470    3.000
 2AG      CA     CB     HB2     109.470    3.000
 2AG      CA     CB     HB3     109.470    3.000
 2AG      CA     CB     C1E     109.470    3.000
 2AG      HB2    CB     HB3     107.900    3.000
 2AG      HB2    CB     C1E     109.470    3.000
 2AG      HB3    CB     C1E     109.470    3.000
 2AG      CB     C1E    H1E     120.000    3.000
 2AG      CB     C1E    C1A     120.000    3.000
 2AG      H1E    C1E    C1A     120.000    3.000
 2AG      C1E    C1A    H1AA    120.000    3.000
 2AG      C1E    C1A    H1A     120.000    3.000
 2AG      H1AA   C1A    H1A     120.000    3.000
 2AG      CA     C      O       118.500    3.000
 2AG      CA     C      OXT     118.500    3.000
 2AG      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
 2AG      var_1    HN2    N      CA     C        175.000   20.000   1
 2AG      var_2    N      CA     CB     C1E      -64.981   20.000   3
 2AG      var_3    CA     CB     C1E    C1A      125.047   20.000   1
 2AG      CONST_1  CB     C1E    C1A    H1A      179.982    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
 2AG      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
 2AG      plan-1    C1A       0.020
 2AG      plan-1    C1E       0.020
 2AG      plan-1    H1A       0.020
 2AG      plan-1    H1AA      0.020
 2AG      plan-1    CB        0.020
 2AG      plan-1    H1E       0.020
 2AG      plan-2    C         0.020
 2AG      plan-2    CA        0.020
 2AG      plan-2    O         0.020
 2AG      plan-2    OXT       0.020
 2AG      plan-3    N         0.020
 2AG      plan-3    CA        0.020
 2AG      plan-3    HN1       0.020
 2AG      plan-3    HN2       0.020
# ------------------------------------------------------
