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
GLY GLY GLYCINE peptide 10 5 .

data_comp_GLY
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
GLY N N NT3 1 25.320 35.545 47.014
GLY CA C CH2 0 25.532 37.001 46.897
GLY C C C 0 26.039 37.376 45.517
GLY O O O 0 27.114 36.860 45.146
GLY OXT O OC -1 25.343 38.172 44.853
GLY H H H 0 26.098 35.105 46.869
GLY H2 H H 0 24.710 35.270 46.405
GLY H3 H H 0 25.019 35.342 47.843
GLY HA3 H H 0 26.185 37.288 47.578
GLY HA2 H H 0 24.682 37.467 47.075

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
GLY N n/a CA START
GLY H N . .
GLY H2 N . .
GLY H3 N . .
GLY CA N C .
GLY HA3 CA . .
GLY HA2 CA . .
GLY C CA . END
GLY O C . .
GLY OXT C . .

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
GLY N N(CCHH)(H)3
GLY CA C(NH3)(COO)(H)2
GLY C C(CHHN)(O)2
GLY O O(CCO)
GLY OXT O(CCO)
GLY H H(NCHH)
GLY H2 H(NCHH)
GLY H3 H(NCHH)
GLY HA3 H(CCHN)
GLY HA2 H(CCHN)

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
GLY N CA SINGLE n 1.476 0.0106 1.476 0.0106
GLY CA C SINGLE n 1.517 0.0121 1.517 0.0121
GLY C O DOUBLE n 1.249 0.0161 1.249 0.0161
GLY C OXT SINGLE n 1.249 0.0161 1.249 0.0161
GLY N H SINGLE n 1.018 0.0520 0.905 0.0200
GLY N H2 SINGLE n 1.018 0.0520 0.905 0.0200
GLY N H3 SINGLE n 1.018 0.0520 0.905 0.0200
GLY CA HA3 SINGLE n 1.092 0.0100 0.986 0.0200
GLY CA HA2 SINGLE n 1.092 0.0100 0.986 0.0200

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
GLY CA N H 110.151 2.94
GLY CA N H2 110.151 2.94
GLY CA N H3 110.151 2.94
GLY H N H2 109.089 3.00
GLY H N H3 109.089 3.00
GLY H2 N H3 109.089 3.00
GLY N CA C 111.292 1.50
GLY N CA HA3 109.172 1.50
GLY N CA HA2 109.172 1.50
GLY C CA HA3 109.620 1.50
GLY C CA HA2 109.620 1.50
GLY HA3 CA HA2 108.054 1.50
GLY CA C O 117.080 1.50
GLY CA C OXT 117.080 1.50
GLY O C OXT 125.839 1.50

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
GLY sp3_sp3_1 C CA N H 180.000 10.0 3
GLY sp2_sp3_1 O C CA HA3 0.000 10.0 6

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
GLY plan-1 C 0.020
GLY plan-1 CA 0.020
GLY plan-1 O 0.020
GLY plan-1 OXT 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
GLY SMILES ACDLabs 10.04 O=C(O)CN
GLY SMILES_CANONICAL CACTVS 3.341 NCC(O)=O
GLY SMILES CACTVS 3.341 NCC(O)=O
GLY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)O)N
GLY SMILES "OpenEye OEToolkits" 1.5.0 C(C(=O)O)N
GLY InChI InChI 1.03 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
GLY InChIKey InChI 1.03 DHMQDGOQFOQNFH-UHFFFAOYSA-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
GLY acedrg 278 "dictionary generator"
GLY acedrg_database 12 "data source"
GLY rdkit 2019.09.1 "Chemoinformatics tool"
GLY refmac5 5.8.0419 "optimization tool"
