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
DAS      DAS 'D-ASPARTIC ACID                     ' peptide            14   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAS
#
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
 DAS           N      N    NH2       0.000      0.000    0.000    0.000
 DAS           HN1    H    H         0.000      0.569   -0.509   -0.666
 DAS           HN2    H    H         0.000      0.388    0.237    0.906
 DAS           CA     C    CH1       0.000     -1.373    0.390   -0.344
 DAS           HA     H    H         0.000     -1.490    1.475   -0.211
 DAS           CB     C    CH2       0.000     -2.355   -0.344    0.569
 DAS           HB2    H    H         0.000     -2.239   -1.421    0.435
 DAS           HB3    H    H         0.000     -3.376   -0.054    0.312
 DAS           CG     C    C         0.000     -2.075    0.019    2.005
 DAS           OD1    O    OC       -0.500     -1.149    0.814    2.279
 DAS           OD2    O    OC       -0.500     -2.768   -0.474    2.922
 DAS           C      C    C         0.000     -1.654    0.027   -1.779
 DAS           O      O    OC       -0.500     -1.080   -0.955   -2.300
 DAS           OXT    O    OC       -0.500     -2.461    0.708   -2.450
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
 DAS      N      n/a    CA     START
 DAS      HN1    N      .      .
 DAS      HN2    N      .      .
 DAS      CA     N      C      .
 DAS      HA     CA     .      .
 DAS      CB     CA     CG     .
 DAS      HB2    CB     .      .
 DAS      HB3    CB     .      .
 DAS      CG     CB     OD2    .
 DAS      OD1    CG     .      .
 DAS      OD2    CG     .      .
 DAS      C      CA     .      END
 DAS      O      C      .      .
 DAS      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
 DAS      CA     N         single      1.450    0.020
 DAS      C      CA        single      1.500    0.020
 DAS      CB     CA        single      1.524    0.020
 DAS      HA     CA        single      1.099    0.020
 DAS      O      C         deloc       1.250    0.020
 DAS      OXT    C         deloc       1.250    0.020
 DAS      CG     CB        single      1.510    0.020
 DAS      HB2    CB        single      1.092    0.020
 DAS      HB3    CB        single      1.092    0.020
 DAS      OD1    CG        deloc       1.250    0.020
 DAS      OD2    CG        deloc       1.250    0.020
 DAS      HN1    N         single      1.010    0.020
 DAS      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
 DAS      HN1    N      HN2     120.000    3.000
 DAS      HN1    N      CA      120.000    3.000
 DAS      HN2    N      CA      120.000    3.000
 DAS      N      CA     HA      109.470    3.000
 DAS      N      CA     CB      109.470    3.000
 DAS      N      CA     C       109.470    3.000
 DAS      HA     CA     CB      108.340    3.000
 DAS      HA     CA     C       108.810    3.000
 DAS      CB     CA     C       109.470    3.000
 DAS      CA     CB     HB2     109.470    3.000
 DAS      CA     CB     HB3     109.470    3.000
 DAS      CA     CB     CG      109.470    3.000
 DAS      HB2    CB     HB3     107.900    3.000
 DAS      HB2    CB     CG      109.470    3.000
 DAS      HB3    CB     CG      109.470    3.000
 DAS      CB     CG     OD1     118.500    3.000
 DAS      CB     CG     OD2     118.500    3.000
 DAS      OD1    CG     OD2     123.000    3.000
 DAS      CA     C      O       118.500    3.000
 DAS      CA     C      OXT     118.500    3.000
 DAS      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
 DAS      var_1    HN2    N      CA     C        175.000   20.000   1
 DAS      var_2    N      CA     CB     CG        60.010   20.000   3
 DAS      var_3    CA     CB     CG     OD2      179.953   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
 DAS      chir_01  CA     N      C      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
 DAS      plan-1    N         0.020
 DAS      plan-1    CA        0.020
 DAS      plan-1    HN1       0.020
 DAS      plan-1    HN2       0.020
 DAS      plan-2    C         0.020
 DAS      plan-2    CA        0.020
 DAS      plan-2    O         0.020
 DAS      plan-2    OXT       0.020
 DAS      plan-3    CG        0.020
 DAS      plan-3    CB        0.020
 DAS      plan-3    OD1       0.020
 DAS      plan-3    OD2       0.020
# ------------------------------------------------------
