#
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
ASP      ASP 'ASPARTIC-ACID                       ' L-peptide          12   8 .
#
data_comp_ASP
#
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
 ASP           N      N    NH1      -0.204
 ASP           H      H    HNH1      0.204
 ASP           CA     C    CH1       0.058
 ASP           HA     H    HCH1      0.046
 ASP           CB     C    CH2      -0.059
 ASP           HB3    H    HCH2      0.042
 ASP           HB2    H    HCH2      0.042
 ASP           CG     C    C         0.207
 ASP           OD1    O    OC       -0.616
 ASP           OD2    O    OC       -0.616
 ASP           C      C    C         0.318
 ASP           O      O    O        -0.422
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
 ASP      N      n/a    CA     START
 ASP      H      N      .      .
 ASP      CA     N      C      .
 ASP      HA     CA     .      .
 ASP      CB     CA     CG     .
 ASP      HB3    CB     .      .
 ASP      HB2    CB     .      .
 ASP      CG     CB     OD2    .
 ASP      OD1    CG     .      .
 ASP      OD2    CG     .      .
 ASP      C      CA     .      END
 ASP      O      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
 ASP      N      H         single       0.860    0.020
 ASP      N      CA        single       1.458    0.019
 ASP      CA     HA        single       0.980    0.020
 ASP      CA     CB        single       1.530    0.020
 ASP      CB     HB3       single       0.970    0.020
 ASP      CB     HB2       single       0.970    0.020
 ASP      CB     CG        single       1.516    0.025
 ASP      CG     OD1       deloc        1.249    0.019
 ASP      CG     OD2       deloc        1.249    0.019
 ASP      CA     C         single       1.525    0.021
 ASP      C      O         deloc        1.231    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
 ASP      H      N      CA      114.000    3.000
 ASP      HA     CA     CB      109.000    3.000
 ASP      CB     CA     C       110.100    1.900
 ASP      HA     CA     C       109.000    3.000
 ASP      N      CA     HA      110.000    3.000
 ASP      N      CA     CB      110.500    1.700
 ASP      HB3    CB     HB2     110.000    3.000
 ASP      HB2    CB     CG      108.000    3.000
 ASP      HB3    CB     CG      108.000    3.000
 ASP      CA     CB     HB3     109.000    3.000
 ASP      CA     CB     HB2     109.000    3.000
 ASP      CA     CB     CG      112.600    1.000
 ASP      OD1    CG     OD2     122.900    2.400
 ASP      CB     CG     OD1     118.400    2.300
 ASP      CB     CG     OD2     118.400    2.300
 ASP      N      CA     C       111.200    2.800
 ASP      CA     C      O       120.800    1.700
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
 ASP      chi1     N      CA     CB     CG       180.000   15.000   3
 ASP      chi2     CA     CB     CG     OD2        0.000   30.000   2
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
 ASP      chir_01  CA     N      CB     C         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
 ASP      plan      CG        0.020
 ASP      plan      CB        0.020
 ASP      plan      OD1       0.020
 ASP      plan      OD2       0.020
