#
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 L-PEPTIDE 17 9 . 
#
data_comp_ASN
_chem_comp.pdbx_type        HETAIN
#

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_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
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
ASN N    N    N NT3 1  15.097 16.715 19.876 15.097 16.715 19.876
ASN CA   CA   C CH1 0  15.823 17.922 20.373 15.823 17.922 20.373
ASN C    C    C C   0  15.003 18.589 21.486 15.003 18.589 21.486
ASN O    O    O O   0  15.617 18.915 22.527 15.617 18.915 22.527
ASN CB   CB   C CH2 0  16.139 18.926 19.262 16.139 18.926 19.262
ASN CG   CG   C C   0  17.062 18.398 18.180 17.062 18.398 18.180
ASN OD1  OD1  O O   0  17.926 17.551 18.441 17.926 17.551 18.441
ASN ND2  ND2  N NH2 0  16.928 18.901 16.958 16.928 18.901 16.958
ASN OXT  OXT  O OC  -1 13.778 18.763 21.280 13.778 18.763 21.280
ASN H    H    H H   0  15.580 16.259 19.266 15.580 16.259 19.266
ASN H2   H2   H H   0  14.306 16.947 19.508 14.306 16.947 19.508
ASN H3   H3   H H   0  14.931 16.159 20.567 14.931 16.159 20.567
ASN HA   HA   H H   0  16.679 17.625 20.758 16.679 17.625 20.758
ASN HB3  HB3  H H   0  16.550 19.718 19.663 16.550 19.718 19.663
ASN HB2  HB2  H H   0  15.298 19.208 18.850 15.298 19.208 18.850
ASN HD21 HD21 H H   0  17.453 18.601 16.308 17.453 18.601 16.308
ASN HD22 HD22 H H   0  16.328 19.530 16.767 16.328 19.530 16.767

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.value_order
_chem_comp_bond.pdbx_aromatic_flag
_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 20.0 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   20.0 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_
_acedrg_chem_comp_descriptor.comp_id
_acedrg_chem_comp_descriptor.program_name
_acedrg_chem_comp_descriptor.program_version
_acedrg_chem_comp_descriptor.type
ASN     acedrg               293         "dictionary generator"                  
ASN     acedrg_database      12          "data source"                           
ASN     rdkit                2019.09.1   "Chemoinformatics tool"
ASN servalcat 0.4.71 'optimization tool'
