data_HAI
# 
_chem_comp.id                                    HAI 
_chem_comp.name                                  "CYCLOHEXYLAMMONIUM ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 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                         ? 
_chem_comp.formula_weight                        100.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HAI 
_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        1EJD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
HAI C1  C1  C 0 1 N N N 4.619 52.393 41.853 -0.961 0.000  0.346  C1  HAI 1  
HAI C2  C2  C 0 1 N N N 5.817 51.437 41.796 -0.266 -1.249 -0.200 C2  HAI 2  
HAI C3  C3  C 0 1 N N N 5.512 50.196 40.994 1.200  -1.249 0.237  C3  HAI 3  
HAI C4  C4  C 0 1 N N N 5.128 50.568 39.542 1.895  0.000  -0.309 C4  HAI 4  
HAI C5  C5  C 0 1 N N N 3.875 51.513 39.508 1.200  1.249  0.237  C5  HAI 5  
HAI C6  C6  C 0 1 N N N 4.035 52.744 40.474 -0.266 1.249  -0.200 C6  HAI 6  
HAI N   N   N 1 1 N N N 4.537 53.371 42.972 -2.369 0.000  -0.073 N   HAI 7  
HAI H1  H1  H 0 1 N N N 3.798 51.772 42.283 -0.906 0.000  1.435  H1  HAI 8  
HAI H21 1H2 H 0 1 N N N 6.728 51.952 41.412 -0.761 -2.139 0.189  H21 HAI 9  
HAI H22 2H2 H 0 1 N N N 6.177 51.179 42.819 -0.321 -1.249 -1.288 H22 HAI 10 
HAI H31 1H3 H 0 1 N N N 6.353 49.465 41.025 1.255  -1.249 1.326  H31 HAI 11 
HAI H32 2H3 H 0 1 N N N 4.729 49.569 41.481 1.695  -2.139 -0.152 H32 HAI 12 
HAI H41 1H4 H 0 1 N N N 5.990 51.011 38.991 2.939  0.000  0.002  H41 HAI 13 
HAI H42 2H4 H 0 1 N N N 4.972 49.659 38.914 1.840  0.000  -1.397 H42 HAI 14 
HAI H51 1H5 H 0 1 N N N 3.646 51.843 38.467 1.255  1.249  1.326  H51 HAI 15 
HAI H52 2H5 H 0 1 N N N 2.937 50.949 39.724 1.695  2.139  -0.152 H52 HAI 16 
HAI H61 1H6 H 0 1 N N N 3.063 53.279 40.586 -0.321 1.249  -1.288 H61 HAI 17 
HAI H62 2H6 H 0 1 N N N 4.638 53.545 39.987 -0.761 2.139  0.189  H62 HAI 18 
HAI HN1 1HN H 0 1 N N N 3.740 54.006 43.009 -2.827 -0.824 0.287  HN1 HAI 19 
HAI HN2 2HN H 0 1 N N N 4.599 52.866 43.856 -2.420 0.000  -1.081 HN2 HAI 20 
HAI HN3 3HN H 0 1 N N N 5.397 53.918 42.995 -2.827 0.824  0.287  HN3 HAI 21 
# 
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 
HAI C1 C2  SING N N 1  
HAI C1 C6  SING N N 2  
HAI C1 N   SING N N 3  
HAI C1 H1  SING N N 4  
HAI C2 C3  SING N N 5  
HAI C2 H21 SING N N 6  
HAI C2 H22 SING N N 7  
HAI C3 C4  SING N N 8  
HAI C3 H31 SING N N 9  
HAI C3 H32 SING N N 10 
HAI C4 C5  SING N N 11 
HAI C4 H41 SING N N 12 
HAI C4 H42 SING N N 13 
HAI C5 C6  SING N N 14 
HAI C5 H51 SING N N 15 
HAI C5 H52 SING N N 16 
HAI C6 H61 SING N N 17 
HAI C6 H62 SING N N 18 
HAI N  HN1 SING N N 19 
HAI N  HN2 SING N N 20 
HAI N  HN3 SING N N 21 
# 
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 
HAI SMILES           ACDLabs              10.04 [NH3+]C1CCCCC1                                                  
HAI InChI            InChI                1.02b InChI=1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1/fC6H14N/h7H/q+1 
HAI InChIKey         InChI                1.02b PAFZNILMFXTMIY-YQOBDTJVCE                                       
HAI SMILES_CANONICAL CACTVS               3.341 [NH3+]C1CCCCC1                                                  
HAI SMILES           CACTVS               3.341 [NH3+]C1CCCCC1                                                  
HAI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)[NH3+]                                                
HAI SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)[NH3+]                                                
# 
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 
HAI "SYSTEMATIC NAME" ACDLabs              10.04 cyclohexanaminium 
HAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cyclohexylazanium 
# 
