#
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
 ASN ASN 'ASPARAGINE                          ' L-peptide 14 8 . 2009-08-12 2016-10-08
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
Added neutron distances
Made the end group totally planar
;
#
data_comp_ASN
#
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
 ASN           N      N    NH1      -0.204
 ASN           H      H    HNH1      0.204
 ASN           CA     C    CH1       0.058
 ASN           HA     H    HCH1      0.046
 ASN           CB     C    CH2      -0.045
 ASN           HB1    H    HCH2      0.041
 ASN           HB2    H    HCH2      0.041
 ASN           CG     C    C         0.324
 ASN           OD1    O    O        -0.425
 ASN           ND2    N    NH2      -0.350
 ASN           HD21   H    HNH2      0.207
 ASN           HD22   H    HNH2      0.207
 ASN           C      C    C         0.318
 ASN           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
 ASN      N      n/a    CA     START
 ASN      H      N      .      .
 ASN      CA     N      C      .
 ASN      HA     CA     .      .
 ASN      CB     CA     CG     .
 ASN      HB1    CB     .      .
 ASN      HB2    CB     .      .
 ASN      CG     CB     ND2    .
 ASN      OD1    CG     .      .
 ASN      ND2    CG     HD22   .
 ASN      HD21   ND2    .      .
 ASN      HD22   ND2    .      .
 ASN      C      CA     .      END
 ASN      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
 ASN      N      H         coval       0.860    0.020    1.020
 ASN      N      CA        coval       1.458    0.019    1.458
 ASN      CA     HA        coval       0.970    0.020    1.090
 ASN      CA     CB        coval       1.530    0.020    1.530
 ASN      CB     HB1       coval       0.970    0.020    1.090
 ASN      CB     HB2       coval       0.970    0.020    1.090
 ASN      CB     CG        coval       1.516    0.025    1.516
 ASN      CG     OD1       coval       1.231    0.019    1.231
 ASN      CG     ND2       coval       1.328    0.021    1.328
 ASN      ND2    HD21      coval       0.860    0.020    1.020
 ASN      ND2    HD22      coval       0.860    0.020    1.020
 ASN      CA     C         coval       1.525    0.021    1.525
 ASN      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
 ASN      H      N      CA      114.000    3.000
 ASN      HA     CA     CB      109.000    3.000
 ASN      CB     CA     C       110.100    1.900
 ASN      HA     CA     C       109.000    3.000
 ASN      N      CA     HA      110.000    3.000
 ASN      N      CA     CB      110.500    1.700
 ASN      HB1    CB     HB2     110.000    3.000
 ASN      HB2    CB     CG      108.000    3.000
 ASN      HB1    CB     CG      108.000    3.000
 ASN      CA     CB     HB1     109.000    3.000
 ASN      CA     CB     HB2     109.000    3.000
 ASN      CA     CB     CG      112.600    1.000
 ASN      OD1    CG     ND2     122.600    1.000
 ASN      CB     CG     OD1     120.800    2.000
 ASN      CB     CG     ND2     116.400    1.500
 ASN      HD21   ND2    HD22    120.000    3.000
 ASN      CG     ND2    HD21    120.000    3.000
 ASN      CG     ND2    HD22    120.000    3.000
 ASN      N      CA     C       111.000    2.800
 ASN      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
 ASN      chi1     N      CA     CB     CG       180.000 .           15.000   3
 ASN      chi2     CA     CB     CG     OD1       90.000 20,120,-30  20.000   2
 ASN      hh1      CB     CG     ND2    HD22     180.000 .           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
 ASN      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
 ASN      plan1     CG        0.020
 ASN      plan1     CB        0.020
 ASN      plan1     OD1       0.020
 ASN      plan1     ND2       0.020
 ASN      plan1     HD21      0.020
 ASN      plan1     HD22      0.020
loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 ASN
;
tor_ids = chi1 chi2 hh1
tor_atom_ids = chi1 N CA CB CG
tor_atom_ids = chi2 CA CB CG OD1
rotamer {
 id = p0
 frequency = 0.1407
 angles = 63.8 6.7 180
}
rotamer {
 id = t160
 frequency_annotation = "<1%"
 frequency = 0.0011
 angles = -161.3 163.6 180
}
rotamer {
 id = t0
 frequency = 0.2916
 angles = -171.5 -1.5 180
}
rotamer {
 id = m-40
 frequency = 0.4895
 angles = -69.8 -41.7 180
}
rotamer {
 id = m110
 frequency = 0.0740
 angles = -63.6 114.6 180
}
;
