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" peptide 18 10 .

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.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
GLU N N NT3 1 88.319 -7.751 -10.089
GLU CA C CH1 0 87.677 -7.162 -11.296
GLU C C C 0 88.359 -5.826 -11.640
GLU O O O 0 88.389 -4.954 -10.744
GLU CB C CH2 0 86.177 -6.950 -11.080
GLU CG C CH2 0 85.390 -8.247 -10.908
GLU CD C C 0 83.891 -8.048 -10.773
GLU OE1 O O 0 83.281 -7.495 -11.711
GLU OE2 O OC -1 83.334 -8.447 -9.728
GLU OXT O OC -1 88.836 -5.708 -12.790
GLU H H H 0 88.066 -7.298 -9.352
GLU H2 H H 0 89.218 -7.717 -10.158
GLU H3 H H 0 88.077 -8.615 -9.999
GLU HA H H 0 87.806 -7.788 -12.054
GLU HB3 H H 0 85.814 -6.460 -11.847
GLU HB2 H H 0 86.049 -6.394 -10.284
GLU HG3 H H 0 85.714 -8.714 -10.110
GLU HG2 H H 0 85.559 -8.827 -11.681

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 H2 N . .
GLU H3 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 . .
GLU OXT C . .

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
GLU N N(CCCH)(H)3
GLU CA C(CCHH)(NH3)(COO)(H)
GLU C C(CCHN)(O)2
GLU O O(CCO)
GLU CB C(CCHH)(CCHN)(H)2
GLU CG C(CCHH)(COO)(H)2
GLU CD C(CCHH)(O)2
GLU OE1 O(CCO)
GLU OE2 O(CCO)
GLU OXT O(CCO)
GLU H H(NCHH)
GLU H2 H(NCHH)
GLU H3 H(NCHH)
GLU HA H(CCCN)
GLU HB3 H(CCCH)
GLU HB2 H(CCCH)
GLU HG3 H(CCCH)
GLU HG2 H(CCCH)

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.aromatic
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
GLU N CA SINGLE n 1.487 0.0100 1.487 0.0100
GLU CA C SINGLE n 1.538 0.0113 1.538 0.0113
GLU CA CB SINGLE n 1.529 0.0100 1.529 0.0100
GLU C O DOUBLE n 1.251 0.0183 1.251 0.0183
GLU C OXT SINGLE n 1.251 0.0183 1.251 0.0183
GLU CB CG SINGLE n 1.526 0.0100 1.526 0.0100
GLU CG CD SINGLE n 1.518 0.0135 1.518 0.0135
GLU CD OE1 DOUBLE n 1.249 0.0161 1.249 0.0161
GLU CD OE2 SINGLE n 1.249 0.0161 1.249 0.0161
GLU N H SINGLE n 1.018 0.0520 0.902 0.0102
GLU N H2 SINGLE n 1.018 0.0520 0.902 0.0102
GLU N H3 SINGLE n 1.018 0.0520 0.902 0.0102
GLU CA HA SINGLE n 1.092 0.0100 0.991 0.0200
GLU CB HB3 SINGLE n 1.092 0.0100 0.980 0.0168
GLU CB HB2 SINGLE n 1.092 0.0100 0.980 0.0168
GLU CG HG3 SINGLE n 1.092 0.0100 0.981 0.0172
GLU CG HG2 SINGLE n 1.092 0.0100 0.981 0.0172

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 CA N H 109.990 3.00
GLU CA N H2 109.990 3.00
GLU CA N H3 109.990 3.00
GLU H N H2 109.032 3.00
GLU H N H3 109.032 3.00
GLU H2 N H3 109.032 3.00
GLU N CA C 109.258 1.50
GLU N CA CB 110.440 2.46
GLU N CA HA 108.387 1.58
GLU C CA CB 111.059 3.00
GLU C CA HA 108.774 1.79
GLU CB CA HA 109.080 2.33
GLU CA C O 117.148 1.60
GLU CA C OXT 117.148 1.60
GLU O C OXT 125.704 1.50
GLU CA CB CG 113.294 1.61
GLU CA CB HB3 108.677 1.74
GLU CA CB HB2 108.677 1.74
GLU CG CB HB3 108.696 2.80
GLU CG CB HB2 108.696 2.80
GLU HB3 CB HB2 107.655 1.50
GLU CB CG CD 114.140 3.00
GLU CB CG HG3 108.968 1.50
GLU CB CG HG2 108.968 1.50
GLU CD CG HG3 108.472 1.50
GLU CD CG HG2 108.472 1.50
GLU HG3 CG HG2 107.541 1.92
GLU CG CD OE1 118.251 3.00
GLU CG CD OE2 118.251 3.00
GLU OE1 CD OE2 123.498 1.82

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 -60.000 10.0 3
GLU chi2 CA CB CG CD 180.000 10.0 3
GLU chi3 CB CG CD OE1 180.000 10.0 6
GLU sp3_sp3_1 C CA N H 180.000 10.0 3
GLU sp2_sp3_1 O C CA N 0.000 10.0 6

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_1 CA N C CB positive

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-1 C 0.020
GLU plan-1 CA 0.020
GLU plan-1 O 0.020
GLU plan-1 OXT 0.020
GLU plan-2 CD 0.020
GLU plan-2 CG 0.020
GLU plan-2 OE1 0.020
GLU plan-2 OE2 0.020

loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
GLU SMILES ACDLabs 12.01 O=C(O)C(N)CCC(=O)O
GLU SMILES_CANONICAL CACTVS 3.370 N[C@@H](CCC(O)=O)C(O)=O
GLU SMILES CACTVS 3.370 N[CH](CCC(O)=O)C(O)=O
GLU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C(CC(=O)O)[C@@H](C(=O)O)N
GLU SMILES "OpenEye OEToolkits" 1.7.0 C(CC(=O)O)C(C(=O)O)N
GLU InChI InChI 1.03 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
GLU InChIKey InChI 1.03 WHUUTDBJXJRKMK-VKHMYHEASA-N

loop_
_pdbx_chem_comp_description_generator.comp_id
_pdbx_chem_comp_description_generator.program_name
_pdbx_chem_comp_description_generator.program_version
_pdbx_chem_comp_description_generator.descriptor
GLU acedrg 278 "dictionary generator"
GLU acedrg_database 12 "data source"
GLU rdkit 2019.09.1 "Chemoinformatics tool"
GLU refmac5 5.8.0419 "optimization tool"
