data_NET
# 
_chem_comp.id                                    NET 
_chem_comp.name                                  "TETRAETHYLAMMONIUM ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H20 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         E4N 
_chem_comp.formula_weight                        130.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NET 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1A9X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_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 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
NET N1  N1  N 1 1 N N N 12.062 -21.208 2.034  0.000  0.000  0.000  N1  NET 1  
NET C1  C1  C 0 1 N N N 13.452 -21.623 1.502  -0.001 1.199  -0.848 C1  NET 2  
NET C2  C2  C 0 1 N N N 13.431 -22.944 0.760  -0.002 2.449  0.035  C2  NET 3  
NET C3  C3  C 0 1 N N N 10.985 -21.142 0.900  1.199  0.001  0.848  C3  NET 4  
NET C4  C4  C 0 1 N N N 11.480 -20.410 -0.342 2.449  0.002  -0.035 C4  NET 5  
NET C5  C5  C 0 1 N N N 12.262 -19.816 2.709  -1.199 -0.001 0.848  C5  NET 6  
NET C6  C6  C 0 1 N N N 10.926 -19.141 3.017  -2.449 -0.002 -0.035 C6  NET 7  
NET C7  C7  C 0 1 N N N 11.573 -22.221 3.116  0.001  -1.199 -0.848 C7  NET 8  
NET C8  C8  C 0 1 N N N 12.323 -21.959 4.397  0.002  -2.449 0.035  C8  NET 9  
NET H11 1H1 H 0 1 N N N 13.892 -20.817 0.869  -0.891 1.199  -1.477 H11 NET 10 
NET H12 2H1 H 0 1 N N N 14.204 -21.640 2.324  0.889  1.200  -1.477 H12 NET 11 
NET H21 1H2 H 0 1 N N N 14.434 -23.243 0.376  -0.003 3.339  -0.594 H21 NET 12 
NET H22 2H2 H 0 1 N N N 12.990 -23.749 1.392  -0.892 2.448  0.665  H22 NET 13 
NET H23 3H2 H 0 1 N N N 12.678 -22.926 -0.062 0.888  2.450  0.665  H23 NET 14 
NET H31 1H3 H 0 1 N N N 10.613 -22.161 0.641  1.199  0.891  1.477  H31 NET 15 
NET H32 2H3 H 0 1 N N N 10.035 -20.693 1.276  1.200  -0.889 1.477  H32 NET 16 
NET H41 1H4 H 0 1 N N N 10.712 -20.363 -1.149 3.339  0.003  0.594  H41 NET 17 
NET H42 2H4 H 0 1 N N N 11.851 -19.390 -0.083 2.450  -0.888 -0.664 H42 NET 18 
NET H43 3H4 H 0 1 N N N 12.429 -20.858 -0.718 2.448  0.892  -0.664 H43 NET 19 
NET H51 1H5 H 0 1 N N N 12.898 -19.894 3.621  -1.199 -0.891 1.477  H51 NET 20 
NET H52 2H5 H 0 1 N N N 12.918 -19.156 2.094  -1.200 0.889  1.477  H52 NET 21 
NET H61 1H6 H 0 1 N N N 11.069 -18.146 3.499  -2.450 0.888  -0.665 H61 NET 22 
NET H62 2H6 H 0 1 N N N 10.289 -19.063 2.104  -2.448 -0.892 -0.665 H62 NET 23 
NET H63 3H6 H 0 1 N N N 10.269 -19.800 3.631  -3.339 -0.003 0.594  H63 NET 24 
NET H71 1H7 H 0 1 N N N 10.467 -22.194 3.256  -0.889 -1.200 -1.477 H71 NET 25 
NET H72 2H7 H 0 1 N N N 11.660 -23.280 2.779  0.891  -1.199 -1.477 H72 NET 26 
NET H81 1H8 H 0 1 N N N 11.973 -22.682 5.170  -0.888 -2.450 0.665  H81 NET 27 
NET H82 2H8 H 0 1 N N N 13.428 -21.985 4.256  0.003  -3.339 -0.594 H82 NET 28 
NET H83 3H8 H 0 1 N N N 12.235 -20.899 4.733  0.892  -2.448 0.665  H83 NET 29 
# 
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.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
NET N1 C1  SING N N 1  
NET N1 C3  SING N N 2  
NET N1 C5  SING N N 3  
NET N1 C7  SING N N 4  
NET C1 C2  SING N N 5  
NET C1 H11 SING N N 6  
NET C1 H12 SING N N 7  
NET C2 H21 SING N N 8  
NET C2 H22 SING N N 9  
NET C2 H23 SING N N 10 
NET C3 C4  SING N N 11 
NET C3 H31 SING N N 12 
NET C3 H32 SING N N 13 
NET C4 H41 SING N N 14 
NET C4 H42 SING N N 15 
NET C4 H43 SING N N 16 
NET C5 C6  SING N N 17 
NET C5 H51 SING N N 18 
NET C5 H52 SING N N 19 
NET C6 H61 SING N N 20 
NET C6 H62 SING N N 21 
NET C6 H63 SING N N 22 
NET C7 C8  SING N N 23 
NET C7 H71 SING N N 24 
NET C7 H72 SING N N 25 
NET C8 H81 SING N N 26 
NET C8 H82 SING N N 27 
NET C8 H83 SING N N 28 
# 
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 
NET SMILES           ACDLabs              10.04 CC[N+](CC)(CC)CC                                   
NET InChI            InChI                1.02b InChI=1/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 
NET InChIKey         InChI                1.02b CBXCPBUEXACCNR-UHFFFAOYAM                          
NET SMILES_CANONICAL CACTVS               3.341 CC[N+](CC)(CC)CC                                   
NET SMILES           CACTVS               3.341 CC[N+](CC)(CC)CC                                   
NET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[N+](CC)(CC)CC                                   
NET SMILES           "OpenEye OEToolkits" 1.5.0 CC[N+](CC)(CC)CC                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
NET "SYSTEMATIC NAME" ACDLabs              10.04 N,N,N-triethylethanaminium 
NET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetraethylazanium          
# 
