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
AS2      AS2 '(2R)-2-AMINO-4-OXOBUTANOIC ACID     ' peptide            14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AS2
#
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
 AS2           N      N    NH2       0.000      0.000    0.000    0.000
 AS2           HN1    H    H         0.000      0.797    0.250   -0.574
 AS2           HN2    H    H         0.000      0.037   -0.843    0.561
 AS2           CA     C    CH1       0.000     -1.196    0.851    0.018
 AS2           HA     H    H         0.000     -1.427    1.136    1.054
 AS2           CB     C    CH2       0.000     -2.379    0.082   -0.575
 AS2           HB     H    H         0.000     -2.116   -0.276   -1.572
 AS2           HBA    H    H         0.000     -3.245    0.744   -0.644
 AS2           CG     C    C1        0.000     -2.710   -1.091    0.311
 AS2           HG     H    H         0.000     -1.948   -1.810    0.561
 AS2           OD2    O    O         0.000     -3.831   -1.225    0.741
 AS2           C      C    C         0.000     -0.944    2.092   -0.800
 AS2           O      O    OC       -0.500     -0.026    2.104   -1.650
 AS2           OXT    O    OC       -0.500     -1.654    3.108   -0.632
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
 AS2      N      n/a    CA     START
 AS2      HN1    N      .      .
 AS2      HN2    N      .      .
 AS2      CA     N      C      .
 AS2      HA     CA     .      .
 AS2      CB     CA     CG     .
 AS2      HB     CB     .      .
 AS2      HBA    CB     .      .
 AS2      CG     CB     OD2    .
 AS2      HG     CG     .      .
 AS2      OD2    CG     .      .
 AS2      C      CA     .      END
 AS2      O      C      .      .
 AS2      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
 AS2      O      C         deloc       1.250    0.020
 AS2      OXT    C         deloc       1.250    0.020
 AS2      C      CA        single      1.500    0.020
 AS2      CA     N         single      1.450    0.020
 AS2      CB     CA        single      1.524    0.020
 AS2      HA     CA        single      1.099    0.020
 AS2      CG     CB        single      1.510    0.020
 AS2      HB     CB        single      1.092    0.020
 AS2      HBA    CB        single      1.092    0.020
 AS2      OD2    CG        double      1.220    0.020
 AS2      HG     CG        single      1.077    0.020
 AS2      HN1    N         single      1.010    0.020
 AS2      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
 AS2      HN1    N      HN2     120.000    3.000
 AS2      HN1    N      CA      120.000    3.000
 AS2      HN2    N      CA      120.000    3.000
 AS2      N      CA     HA      109.470    3.000
 AS2      N      CA     CB      109.470    3.000
 AS2      N      CA     C       109.470    3.000
 AS2      HA     CA     CB      108.340    3.000
 AS2      HA     CA     C       108.810    3.000
 AS2      CB     CA     C       109.470    3.000
 AS2      CA     CB     HB      109.470    3.000
 AS2      CA     CB     HBA     109.470    3.000
 AS2      CA     CB     CG      109.470    3.000
 AS2      HB     CB     HBA     107.900    3.000
 AS2      HB     CB     CG      109.470    3.000
 AS2      HBA    CB     CG      109.470    3.000
 AS2      CB     CG     HG      120.000    3.000
 AS2      CB     CG     OD2     120.500    3.000
 AS2      HG     CG     OD2     123.000    3.000
 AS2      CA     C      O       118.500    3.000
 AS2      CA     C      OXT     118.500    3.000
 AS2      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
 AS2      var_1    HN2    N      CA     C        175.000   20.000   1
 AS2      var_2    N      CA     CB     CG        64.964   20.000   3
 AS2      var_3    CA     CB     CG     OD2      125.009   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
 AS2      chir_01  CA     C      N      CB        positiv
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
 AS2      plan-1    C         0.020
 AS2      plan-1    O         0.020
 AS2      plan-1    OXT       0.020
 AS2      plan-1    CA        0.020
 AS2      plan-2    N         0.020
 AS2      plan-2    CA        0.020
 AS2      plan-2    HN1       0.020
 AS2      plan-2    HN2       0.020
 AS2      plan-3    CG        0.020
 AS2      plan-3    CB        0.020
 AS2      plan-3    OD2       0.020
 AS2      plan-3    HG        0.020
# ------------------------------------------------------
