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
ASN ASN ASPARAGINE peptide 17 9 .

data_comp_ASN
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
ASN N N NT3 1 14.911 16.808 19.868
ASN CA C CH1 0 15.816 17.894 20.345
ASN C C C 0 15.155 18.638 21.512
ASN O O O 0 15.771 18.659 22.602
ASN CB C CH2 0 16.178 18.868 19.226
ASN CG C C 0 16.898 18.214 18.068
ASN OD1 O O 0 17.108 16.995 18.059
ASN ND2 N NH2 0 17.282 19.004 17.075
ASN OXT O OC -1 14.046 19.172 21.292
ASN H H H 0 14.283 17.146 19.316
ASN H2 H H 0 14.499 16.402 20.561
ASN H3 H H 0 15.385 16.183 19.422
ASN HA H H 0 16.651 17.482 20.665
ASN HB3 H H 0 16.746 19.574 19.593
ASN HB2 H H 0 15.359 19.286 18.893
ASN HD21 H H 0 16.894 19.794 16.957
ASN HD22 H H 0 17.928 18.741 16.527

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
ASN N n/a CA START
ASN H N . .
ASN H2 N . .
ASN H3 N . .
ASN CA N C .
ASN HA CA . .
ASN CB CA CG .
ASN HB3 CB . .
ASN HB2 CB . .
ASN CG CB ND2 .
ASN OD1 CG . .
ASN ND2 CG HD22 .
ASN HD21 ND2 . .
ASN HD22 ND2 . .
ASN C CA . END
ASN O C . .
ASN OXT C . .

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
ASN N N(CCCH)(H)3
ASN CA C(CCHH)(NH3)(COO)(H)
ASN C C(CCHN)(O)2
ASN O O(CCO)
ASN CB C(CCHN)(CNO)(H)2
ASN CG C(CCHH)(NHH)(O)
ASN OD1 O(CCN)
ASN ND2 N(CCO)(H)2
ASN OXT O(CCO)
ASN H H(NCHH)
ASN H2 H(NCHH)
ASN H3 H(NCHH)
ASN HA H(CCCN)
ASN HB3 H(CCCH)
ASN HB2 H(CCCH)
ASN HD21 H(NCH)
ASN HD22 H(NCH)

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
ASN N CA SINGLE n 1.490 0.0100 1.490 0.0100
ASN CA C SINGLE n 1.533 0.0100 1.533 0.0100
ASN CA CB SINGLE n 1.525 0.0100 1.525 0.0100
ASN C O DOUBLE n 1.251 0.0183 1.251 0.0183
ASN C OXT SINGLE n 1.251 0.0183 1.251 0.0183
ASN CB CG SINGLE n 1.510 0.0100 1.510 0.0100
ASN CG OD1 DOUBLE n 1.236 0.0100 1.236 0.0100
ASN CG ND2 SINGLE n 1.325 0.0100 1.325 0.0100
ASN N H SINGLE n 1.018 0.0520 0.902 0.0102
ASN N H2 SINGLE n 1.018 0.0520 0.902 0.0102
ASN N H3 SINGLE n 1.018 0.0520 0.902 0.0102
ASN CA HA SINGLE n 1.092 0.0100 0.984 0.0200
ASN CB HB3 SINGLE n 1.092 0.0100 0.978 0.0143
ASN CB HB2 SINGLE n 1.092 0.0100 0.978 0.0143
ASN ND2 HD21 SINGLE n 1.013 0.0120 0.887 0.0200
ASN ND2 HD22 SINGLE n 1.013 0.0120 0.887 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
ASN CA N H 109.990 3.00
ASN CA N H2 109.990 3.00
ASN CA N H3 109.990 3.00
ASN H N H2 109.032 3.00
ASN H N H3 109.032 3.00
ASN H2 N H3 109.032 3.00
ASN N CA C 109.258 1.50
ASN N CA CB 111.558 1.50
ASN N CA HA 108.387 1.58
ASN C CA CB 111.904 3.00
ASN C CA HA 108.774 1.79
ASN CB CA HA 107.748 1.50
ASN CA C O 117.148 1.60
ASN CA C OXT 117.148 1.60
ASN O C OXT 125.704 1.50
ASN CA CB CG 112.193 1.50
ASN CA CB HB3 109.177 1.50
ASN CA CB HB2 109.177 1.50
ASN CG CB HB3 109.132 1.50
ASN CG CB HB2 109.132 1.50
ASN HB3 CB HB2 108.039 1.50
ASN CB CG OD1 120.239 1.50
ASN CB CG ND2 117.180 1.62
ASN OD1 CG ND2 122.581 1.50
ASN CG ND2 HD21 119.917 2.87
ASN CG ND2 HD22 119.917 2.87
ASN HD21 ND2 HD22 120.165 3.00

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
ASN chi1 N CA CB CG -60.000 10.0 3
ASN chi2 CA CB CG ND2 180.000 10.0 6
ASN hh1 CB CG ND2 HD22 180.000 5.0 2
ASN sp3_sp3_1 C CA N H 180.000 10.0 3
ASN 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
ASN 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
ASN plan-1 C 0.020
ASN plan-1 CA 0.020
ASN plan-1 O 0.020
ASN plan-1 OXT 0.020
ASN plan-2 CB 0.020
ASN plan-2 CG 0.020
ASN plan-2 ND2 0.020
ASN plan-2 OD1 0.020
ASN plan-3 CG 0.020
ASN plan-3 HD21 0.020
ASN plan-3 HD22 0.020
ASN plan-3 ND2 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
ASN SMILES ACDLabs 12.01 O=C(N)CC(N)C(=O)O
ASN InChI InChI 1.03 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
ASN InChIKey InChI 1.03 DCXYFEDJOCDNAF-REOHCLBHSA-N
ASN SMILES_CANONICAL CACTVS 3.370 N[C@@H](CC(N)=O)C(O)=O
ASN SMILES CACTVS 3.370 N[CH](CC(N)=O)C(O)=O
ASN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 C([C@@H](C(=O)O)N)C(=O)N
ASN SMILES "OpenEye OEToolkits" 1.7.2 C(C(C(=O)O)N)C(=O)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
ASN acedrg 278 "dictionary generator"
ASN acedrg_database 12 "data source"
ASN rdkit 2019.09.1 "Chemoinformatics tool"
ASN refmac5 5.8.0419 "optimization tool"
