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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ASP  ASP  'ASPARTIC-ACID                       '  L-peptide  12  8  .  2009-08-12  2023-10-30
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
Added neutron distances
Added dihedrals for adding hydrogens : 2023-10-30
;

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  HB1  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  HB1  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
_chem_comp_bond.value_dist_neutron
 ASP  N   H    coval  0.860  0.020  1.020
 ASP  N   CA   coval  1.458  0.019  1.458
 ASP  CA  HA   coval  0.970  0.020  1.090
 ASP  CA  CB   coval  1.530  0.020  1.530
 ASP  CB  HB1  coval  0.970  0.020  1.090
 ASP  CB  HB2  coval  0.970  0.020  1.090
 ASP  CB  CG   coval  1.516  0.025  1.516
 ASP  CG  OD1  coval  1.249  9.999  1.249
 ASP  CG  OD2  coval  1.249  9.999  1.249
 ASP  CA  C    coval  1.525  0.021  1.525
 ASP  C   O    coval  1.231  0.020  1.231

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  HB1  CB  HB2  110.000  3.000
 ASP  HB2  CB  CG   108.000  3.000
 ASP  HB1  CB  CG   108.000  3.000
 ASP  CA   CB  HB1  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  9.999
 ASP  CB   CG  OD2  118.400  9.999
 ASP  N    CA  C    111.000  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.alt_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  OD1    0.000  70,-30   20.000   1
 ASP  Var_01  C   CA  N   H    170.000  .       180.000  72

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

loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 ASP
;
tor_ids = chi1 chi2
tor_atom_ids = chi1 N CA CB CG
tor_atom_ids = chi2 CA CB CG OD1
atom_ids_not_handled = HD1 HD2
rotamer {
 id = p0
 frequency = 0.1630
 angles = 62.9 -2.1
}
rotamer {
 id = t70
 frequency = 0.0830
 angles = -174.2 74.2
}
rotamer {
 id = t0
 frequency = 0.2364
 angles = -171.5 -1.7
}
rotamer {
 id = m-30
 frequency = 0.5146
 angles = -68.8 -29.2
}
;

