#
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
GLN      GLN 'GLUTAMINE                           ' L-peptide          17   9 .
#
data_comp_GLN
#
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
 GLN           N      N    NH1      -0.204
 GLN           H      H    HNH1      0.204
 GLN           CA     C    CH1       0.058
 GLN           HA     H    HCH1      0.046
 GLN           CB     C    CH2      -0.078
 GLN           HB3    H    HCH2      0.039
 GLN           HB2    H    HCH2      0.039
 GLN           CG     C    CH2      -0.040
 GLN           HG3    H    HCH2      0.035
 GLN           HG2    H    HCH2      0.035
 GLN           CD     C    C         0.322
 GLN           OE1    O    O        -0.422
 GLN           NE2    N    NH2      -0.346
 GLN           HE21   H    HNH2      0.208
 GLN           HE22   H    HNH2      0.208
 GLN           C      C    C         0.318
 GLN           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
 GLN      N      n/a    CA     START
 GLN      H      N      .      .
 GLN      CA     N      C      .
 GLN      HA     CA     .      .
 GLN      CB     CA     CG     .
 GLN      HB3    CB     .      .
 GLN      HB2    CB     .      .
 GLN      CG     CB     CD     .
 GLN      HG3    CG     .      .
 GLN      HG2    CG     .      .
 GLN      CD     CG     NE2    .
 GLN      OE1    CD     .      .
 GLN      NE2    CD     HE22   .
 GLN      HE21   NE2    .      .
 GLN      HE22   NE2    .      .
 GLN      C      CA     .      END
 GLN      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
 GLN      N      H         single       0.860    0.020
 GLN      N      CA        single       1.458    0.019
 GLN      CA     HA        single       0.980    0.020
 GLN      CA     CB        single       1.530    0.020
 GLN      CB     HB3       single       0.970    0.020
 GLN      CB     HB2       single       0.970    0.020
 GLN      CB     CG        single       1.520    0.020
 GLN      CG     HG3       single       0.970    0.020
 GLN      CG     HG2       single       0.970    0.020
 GLN      CG     CD        single       1.516    0.020
 GLN      CD     OE1       deloc       1.231    0.019
 GLN      CD     NE2       deloc       1.328    0.021
 GLN      NE2    HE21      single       0.860    0.020
 GLN      NE2    HE22      single       0.860    0.020
 GLN      CA     C         single       1.525    0.021
 GLN      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
 GLN      H      N      CA      114.000    3.000
 GLN      HA     CA     CB      109.000    3.000
 GLN      CB     CA     C       110.100    1.900
 GLN      HA     CA     C       109.000    3.000
 GLN      N      CA     HA      110.000    3.000
 GLN      N      CA     CB      110.500    1.700
 GLN      HB3    CB     HB2     110.000    3.000
 GLN      HB2    CB     CG      108.000    3.000
 GLN      HB3    CB     CG      108.000    3.000
 GLN      CA     CB     HB3     109.000    3.000
 GLN      CA     CB     HB2     109.000    3.000
 GLN      CA     CB     CG      114.100    2.000
 GLN      HG3    CG     HG2     110.000    3.000
 GLN      HG2    CG     CD      108.000    3.000
 GLN      HG3    CG     CD      108.000    3.000
 GLN      CB     CG     HG3     109.000    3.000
 GLN      CB     CG     HG2     109.000    3.000
 GLN      CB     CG     CD      112.600    1.700
 GLN      OE1    CD     NE2     122.600    1.000
 GLN      CG     CD     OE1     120.800    2.000
 GLN      CG     CD     NE2     116.400    1.500
 GLN      HE21   NE2    HE22    120.000    3.000
 GLN      CD     NE2    HE21    120.000    3.000
 GLN      CD     NE2    HE22    120.000    3.000
 GLN      N      CA     C       111.200    2.800
 GLN      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
 GLN      chi1     N      CA     CB     CG       180.000   15.000   3
 GLN      chi2     CA     CB     CG     CD       180.000   15.000   3
 GLN      chi3     CB     CG     CD     NE2        0.000   30.000   2
 GLN      hh1      CG     CD     NE2    HE22       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
 GLN      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
 GLN      plan1     CD        0.020
 GLN      plan1     CG        0.020
 GLN      plan1     OE1       0.020
 GLN      plan1     NE2       0.020
 GLN      plan2     CD        0.020
 GLN      plan2     NE2       0.020
 GLN      plan2     HE21      0.020
 GLN      plan2     HE22      0.020
