#
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
GLU      GLU 'GLUTAMIC-ACID                       ' L-peptide          15   9 .
#
data_comp_GLU
#
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
 GLU           N      N    NH1      -0.204
 GLU           H      H    HNH1      0.204
 GLU           CA     C    CH1       0.058
 GLU           HA     H    HCH1      0.046
 GLU           CB     C    CH2      -0.078
 GLU           HB3    H    HCH2      0.039
 GLU           HB2    H    HCH2      0.039
 GLU           CG     C    CH2      -0.067
 GLU           HG3    H    HCH2      0.041
 GLU           HG2    H    HCH2      0.041
 GLU           CD     C    C         0.203
 GLU           OE1    O    OC       -0.609
 GLU           OE2    O    OC       -0.609
 GLU           C      C    C         0.318
 GLU           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
 GLU      N      n/a    CA     START
 GLU      H      N      .      .
 GLU      CA     N      C      .
 GLU      HA     CA     .      .
 GLU      CB     CA     CG     .
 GLU      HB3    CB     .      .
 GLU      HB2    CB     .      .
 GLU      CG     CB     CD     .
 GLU      HG3    CG     .      .
 GLU      HG2    CG     .      .
 GLU      CD     CG     OE2    .
 GLU      OE1    CD     .      .
 GLU      OE2    CD     .      .
 GLU      C      CA     .      END
 GLU      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
 GLU      N      H         coval       0.860    0.020
 GLU      N      CA        coval       1.458    0.019
 GLU      CA     HA        coval       0.980    0.020
 GLU      CA     CB        coval       1.530    0.020
 GLU      CB     HB3       coval       0.970    0.020
 GLU      CB     HB2       coval       0.970    0.020
 GLU      CB     CG        coval       1.520    0.020
 GLU      CG     HG3       coval       0.970    0.020
 GLU      CG     HG2       coval       0.970    0.020
 GLU      CG     CD        coval       1.516    0.020
 GLU      CD     OE1       coval       1.249    0.019
 GLU      CD     OE2       coval       1.249    0.019
 GLU      CA     C         coval       1.525    0.021
 GLU      C      O         coval       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
 GLU      H      N      CA      114.000    3.000
 GLU      HA     CA     CB      109.000    3.000
 GLU      CB     CA     C       110.100    1.900
 GLU      HA     CA     C       109.000    3.000
 GLU      N      CA     HA      110.000    3.000
 GLU      N      CA     CB      110.500    1.700
 GLU      HB3    CB     HB2     110.000    3.000
 GLU      HB2    CB     CG      108.000    3.000
 GLU      HB3    CB     CG      108.000    3.000
 GLU      CA     CB     HB3     109.000    3.000
 GLU      CA     CB     HB2     109.000    3.000
 GLU      CA     CB     CG      114.100    2.000
 GLU      HG3    CG     HG2     110.000    3.000
 GLU      HG2    CG     CD      108.000    3.000
 GLU      HG3    CG     CD      108.000    3.000
 GLU      CB     CG     HG3     109.000    3.000
 GLU      CB     CG     HG2     109.000    3.000
 GLU      CB     CG     CD      112.600    1.700
 GLU      OE1    CD     OE2     122.900    2.400
 GLU      CG     CD     OE1     118.400    2.300
 GLU      CG     CD     OE2     118.400    2.300
 GLU      N      CA     C       111.200    2.800
 GLU      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
 GLU      chi1     N      CA     CB     CG       180.000   15.000   3
 GLU      chi2     CA     CB     CG     CD       180.000   15.000   3
 GLU      chi3     CB     CG     CD     OE2        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
 GLU      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
 GLU      plan      CD        0.020
 GLU      plan      CG        0.020
 GLU      plan      OE1       0.020
 GLU      plan      OE2       0.020
