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
 GLU  GLU  'GLUTAMIC-ACID                       '  L-peptide  15  9  .  2009-08-12  2023-12-12
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
Added neutron distances
Added dihedrals for adding hydrogens : 2023-12-12
;

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  HB1  H  HCH2   0.039
 GLU  HB2  H  HCH2   0.039
 GLU  CG   C  CH2   -0.067
 GLU  HG1  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  HB1  CB   .    .
 GLU  HB2  CB   .    .
 GLU  CG   CB   CD   .
 GLU  HG1  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
_chem_comp_bond.value_dist_neutron
 GLU  N   H    coval  0.860  0.020  1.020
 GLU  N   CA   coval  1.458  0.019  1.458
 GLU  CA  HA   coval  0.970  0.020  1.090
 GLU  CA  CB   coval  1.530  0.020  1.530
 GLU  CB  HB1  coval  0.970  0.020  1.090
 GLU  CB  HB2  coval  0.970  0.020  1.090
 GLU  CB  CG   coval  1.520  0.030  1.520
 GLU  CG  HG1  coval  0.970  0.020  1.090
 GLU  CG  HG2  coval  0.970  0.020  1.090
 GLU  CG  CD   coval  1.516  0.025  1.516
 GLU  CD  OE1  coval  1.249  9.999  1.249
 GLU  CD  OE2  coval  1.249  9.999  1.249
 GLU  CA  C    coval  1.525  0.021  1.525
 GLU  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
 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  HB1  CB  HB2  110.000  3.000
 GLU  HB2  CB  CG   108.000  3.000
 GLU  HB1  CB  CG   108.000  3.000
 GLU  CA   CB  HB1  109.000  3.000
 GLU  CA   CB  HB2  109.000  3.000
 GLU  CA   CB  CG   114.100  2.000
 GLU  HG1  CG  HG2  110.000  3.000
 GLU  HG2  CG  CD   108.000  3.000
 GLU  HG1  CG  CD   108.000  3.000
 GLU  CB   CG  HG1  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  9.999
 GLU  CG   CD  OE2  118.400  9.999
 GLU  N    CA  C    111.000  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  Var_01  C   CA  N   H    170.000  180.000  72
 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  OE1    0.000   30.000   1

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

loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 GLU
;
tor_ids = chi1 chi2 chi3
tor_atom_ids = chi1 N CA CB CG
tor_atom_ids = chi2 CA CB CG CD
tor_atom_ids = chi3 CB CG CD OE1
atom_ids_not_handled = HE1 HE2
rotamer {
 id = pp20
 frequency_annotation = "<1%"
 frequency = 0.0028
 angles = 61.3 85.6 19.7
}
rotamer {
 id = pm20
 frequency = 0.0258
 angles = 69.0 -84.7 15.8
}
rotamer {
 id = pt0
 frequency = 0.0489
 angles = 65.4 -177.3 1.2
}
rotamer {
 id = tt0
 frequency = 0.2369
 angles = -176.7 177.9 1.1
}
rotamer {
 id = tm-30
 frequency = 0.0149
 angles = -170.3 -83.4 -28.7
}
rotamer {
 id = tp30
 frequency = 0.0808
 angles = -178.2 65.0 25.8
}
rotamer {
 id = mm-30
 frequency = 0.1578
 angles = -66.0 -66.5 -31.7
}
rotamer {
 id = mt-10
 frequency = 0.3654
 angles = -67.0 179.2 -6.6
}
rotamer {
 id = mp0
 frequency = 0.0638
 angles = -66.9 82.5 3.3
}
;

