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
ASP ASP "ASPARTIC        ACID" peptide 15 9 .

data_comp_ASP
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
ASP N N NT3 1 33.542 17.835 39.145
ASP CA C CH1 0 34.991 17.614 38.867
ASP C C C 0 35.178 17.161 37.413
ASP O O O 0 36.268 17.442 36.867
ASP CB C CH2 0 35.617 16.650 39.866
ASP CG C C 0 34.932 15.299 40.037
ASP OD1 O O 0 35.515 14.435 40.725
ASP OD2 O OC -1 33.817 15.122 39.501
ASP OXT O OC -1 34.232 16.542 36.875
ASP H H H 0 33.408 17.940 40.031
ASP H2 H H 0 33.045 17.139 38.857
ASP H3 H H 0 33.263 18.581 38.722
ASP HA H H 0 35.453 18.476 38.978
ASP HB3 H H 0 35.641 17.087 40.742
ASP HB2 H H 0 36.543 16.483 39.592

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
ASP N n/a CA START
ASP H N . .
ASP H2 N . .
ASP H3 N . .
ASP CA N C .
ASP HA CA . .
ASP CB CA CG .
ASP HB3 CB . .
ASP HB2 CB . .
ASP CG CB OD2 .
ASP OD1 CG . .
ASP OD2 CG . .
ASP C CA . END
ASP O C . .
ASP OXT C . .

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
ASP N N(CCCH)(H)3
ASP CA C(CCHH)(NH3)(COO)(H)
ASP C C(CCHN)(O)2
ASP O O(CCO)
ASP CB C(CCHN)(COO)(H)2
ASP CG C(CCHH)(O)2
ASP OD1 O(CCO)
ASP OD2 O(CCO)
ASP OXT O(CCO)
ASP H H(NCHH)
ASP H2 H(NCHH)
ASP H3 H(NCHH)
ASP HA H(CCCN)
ASP HB3 H(CCCH)
ASP HB2 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
ASP N CA SINGLE n 1.490 0.0100 1.490 0.0100
ASP CA C SINGLE n 1.533 0.0100 1.533 0.0100
ASP CA CB SINGLE n 1.521 0.0100 1.521 0.0100
ASP C O DOUBLE n 1.251 0.0183 1.251 0.0183
ASP C OXT SINGLE n 1.251 0.0183 1.251 0.0183
ASP CB CG SINGLE n 1.522 0.0100 1.522 0.0100
ASP CG OD1 DOUBLE n 1.249 0.0161 1.249 0.0161
ASP CG OD2 SINGLE n 1.249 0.0161 1.249 0.0161
ASP N H SINGLE n 1.018 0.0520 0.902 0.0102
ASP N H2 SINGLE n 1.018 0.0520 0.902 0.0102
ASP N H3 SINGLE n 1.018 0.0520 0.902 0.0102
ASP CA HA SINGLE n 1.092 0.0100 0.984 0.0200
ASP CB HB3 SINGLE n 1.092 0.0100 0.980 0.0165
ASP CB HB2 SINGLE n 1.092 0.0100 0.980 0.0165

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
ASP CA N H 109.990 3.00
ASP CA N H2 109.990 3.00
ASP CA N H3 109.990 3.00
ASP H N H2 109.032 3.00
ASP H N H3 109.032 3.00
ASP H2 N H3 109.032 3.00
ASP N CA C 109.258 1.50
ASP N CA CB 111.400 1.50
ASP N CA HA 108.387 1.58
ASP C CA CB 112.421 3.00
ASP C CA HA 108.774 1.79
ASP CB CA HA 108.472 2.65
ASP CA C O 117.148 1.60
ASP CA C OXT 117.148 1.60
ASP O C OXT 125.704 1.50
ASP CA CB CG 115.436 1.50
ASP CA CB HB3 108.799 3.00
ASP CA CB HB2 108.799 3.00
ASP CG CB HB3 108.242 2.79
ASP CG CB HB2 108.242 2.79
ASP HB3 CB HB2 107.976 2.66
ASP CB CG OD1 117.985 1.50
ASP CB CG OD2 117.985 1.50
ASP OD1 CG OD2 124.031 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
ASP chi1 N CA CB CG -60.000 10.0 3
ASP chi2 CA CB CG OD1 180.000 10.0 6
ASP sp3_sp3_1 C CA N H 180.000 10.0 3
ASP 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
ASP 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
ASP plan-1 C 0.020
ASP plan-1 CA 0.020
ASP plan-1 O 0.020
ASP plan-1 OXT 0.020
ASP plan-2 CB 0.020
ASP plan-2 CG 0.020
ASP plan-2 OD1 0.020
ASP plan-2 OD2 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
ASP SMILES ACDLabs 12.01 O=C(O)CC(N)C(=O)O
ASP SMILES_CANONICAL CACTVS 3.370 N[C@@H](CC(O)=O)C(O)=O
ASP SMILES CACTVS 3.370 N[CH](CC(O)=O)C(O)=O
ASP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C([C@@H](C(=O)O)N)C(=O)O
ASP SMILES "OpenEye OEToolkits" 1.7.0 C(C(C(=O)O)N)C(=O)O
ASP InChI InChI 1.03 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
ASP InChIKey InChI 1.03 CKLJMWTZIZZHCS-REOHCLBHSA-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
ASP acedrg 278 "dictionary generator"
ASP acedrg_database 12 "data source"
ASP rdkit 2019.09.1 "Chemoinformatics tool"
ASP refmac5 5.8.0419 "optimization tool"
