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
2AS      2AS '(2S,3S)-3-methyl-aspartic acid      ' peptide            17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AS
#
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
 2AS           N      N    NH2       0.000      0.000    0.000    0.000
 2AS           HN1    H    H         0.000      0.179    0.335    0.939
 2AS           HN2    H    H         0.000      0.751   -0.433   -0.525
 2AS           CA     C    CH1       0.000     -1.336    0.141   -0.595
 2AS           HA     H    H         0.000     -1.283    0.823   -1.455
 2AS           CB     C    CH1       0.000     -1.834   -1.229   -1.061
 2AS           HB2    H    H         0.000     -2.833   -1.124   -1.507
 2AS           C4     C    CH3       0.000     -1.907   -2.179    0.137
 2AS           H4B    H    H         0.000     -2.251   -3.128   -0.184
 2AS           H4A    H    H         0.000     -0.944   -2.281    0.567
 2AS           H4     H    H         0.000     -2.575   -1.787    0.859
 2AS           CG     C    C         0.000     -0.881   -1.788   -2.087
 2AS           OD1    O    OC       -0.500     -1.102   -2.907   -2.601
 2AS           OD2    O    OC       -0.500      0.130   -1.133   -2.424
 2AS           C      C    C         0.000     -2.288    0.699    0.430
 2AS           O      O    OC       -0.500     -2.013    0.617    1.648
 2AS           OXT    O    OC       -0.500     -3.355    1.240    0.064
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
 2AS      N      n/a    CA     START
 2AS      HN1    N      .      .
 2AS      HN2    N      .      .
 2AS      CA     N      C      .
 2AS      HA     CA     .      .
 2AS      CB     CA     CG     .
 2AS      HB2    CB     .      .
 2AS      C4     CB     H4     .
 2AS      H4B    C4     .      .
 2AS      H4A    C4     .      .
 2AS      H4     C4     .      .
 2AS      CG     CB     OD2    .
 2AS      OD1    CG     .      .
 2AS      OD2    CG     .      .
 2AS      C      CA     .      END
 2AS      O      C      .      .
 2AS      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
 2AS      O      C         deloc       1.250    0.020
 2AS      C      CA        single      1.500    0.020
 2AS      OXT    C         deloc       1.250    0.020
 2AS      CA     N         single      1.450    0.020
 2AS      CB     CA        single      1.524    0.020
 2AS      HA     CA        single      1.099    0.020
 2AS      CG     CB        single      1.500    0.020
 2AS      C4     CB        single      1.524    0.020
 2AS      HB2    CB        single      1.099    0.020
 2AS      OD1    CG        deloc       1.250    0.020
 2AS      OD2    CG        deloc       1.250    0.020
 2AS      H4     C4        single      1.059    0.020
 2AS      H4A    C4        single      1.059    0.020
 2AS      H4B    C4        single      1.059    0.020
 2AS      HN1    N         single      1.010    0.020
 2AS      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
 2AS      HN1    N      HN2     120.000    3.000
 2AS      HN1    N      CA      120.000    3.000
 2AS      HN2    N      CA      120.000    3.000
 2AS      N      CA     HA      109.470    3.000
 2AS      N      CA     CB      109.470    3.000
 2AS      N      CA     C       109.470    3.000
 2AS      HA     CA     CB      108.340    3.000
 2AS      HA     CA     C       108.810    3.000
 2AS      CB     CA     C       109.470    3.000
 2AS      CA     CB     HB2     108.340    3.000
 2AS      CA     CB     C4      111.000    3.000
 2AS      CA     CB     CG      109.470    3.000
 2AS      HB2    CB     C4      108.340    3.000
 2AS      HB2    CB     CG      108.810    3.000
 2AS      C4     CB     CG      109.470    3.000
 2AS      CB     C4     H4B     109.470    3.000
 2AS      CB     C4     H4A     109.470    3.000
 2AS      CB     C4     H4      109.470    3.000
 2AS      H4B    C4     H4A     109.470    3.000
 2AS      H4B    C4     H4      109.470    3.000
 2AS      H4A    C4     H4      109.470    3.000
 2AS      CB     CG     OD1     118.500    3.000
 2AS      CB     CG     OD2     118.500    3.000
 2AS      OD1    CG     OD2     123.000    3.000
 2AS      CA     C      O       118.500    3.000
 2AS      CA     C      OXT     118.500    3.000
 2AS      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
 2AS      var_1    HN2    N      CA     C        175.000   20.000   1
 2AS      var_2    N      CA     CB     CG       -59.925   20.000   3
 2AS      var_3    CA     CB     C4     H4        60.002   20.000   3
 2AS      var_4    CA     CB     CG     OD2       -0.062   20.000   3
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
 2AS      chir_01  CA     C      N      CB        negativ
 2AS      chir_02  CB     CA     CG     C4        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
 2AS      plan-1    C         0.020
 2AS      plan-1    O         0.020
 2AS      plan-1    CA        0.020
 2AS      plan-1    OXT       0.020
 2AS      plan-2    N         0.020
 2AS      plan-2    CA        0.020
 2AS      plan-2    HN1       0.020
 2AS      plan-2    HN2       0.020
 2AS      plan-3    CG        0.020
 2AS      plan-3    CB        0.020
 2AS      plan-3    OD1       0.020
 2AS      plan-3    OD2       0.020
# ------------------------------------------------------
