data_MO6
# 
_chem_comp.id                                    MO6 
_chem_comp.name                                  "MAGNESIUM ION, 6 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "H12 Mg O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        132.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MO6 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
MO6 MG   MG   MG 2 0 N N N 14.481 28.862 20.807 0.015  0.010  -0.015 MG   MO6 1  
MO6 O1   O1   O  0 1 N N N 16.505 29.075 21.158 -1.280 0.011  1.293  O1   MO6 2  
MO6 O2   O2   O  0 1 N N N 12.607 28.705 20.389 0.002  1.850  -0.028 O2   MO6 3  
MO6 O3   O3   O  0 1 N N N 15.029 27.124 19.772 0.027  -1.829 -0.002 O3   MO6 4  
MO6 O4   O4   O  0 1 N N N 14.172 30.496 21.689 -1.293 -0.008 -1.310 O4   MO6 5  
MO6 O5   O5   O  0 1 N N N 14.474 27.674 22.398 1.322  0.029  1.280  O5   MO6 6  
MO6 O6   O6   O  0 1 N N N 14.683 29.906 19.056 1.309  0.010  -1.322 O6   MO6 7  
MO6 HO11 1HO1 H  0 0 N N N 17.429 29.152 21.364 ?      ?      ?      HO11 MO6 8  
MO6 HO12 2HO1 H  0 0 N N N 16.705 28.533 20.404 -1.937 -0.650 1.035  HO12 MO6 9  
MO6 HO21 1HO2 H  0 0 N N N 11.676 28.607 20.228 ?      ?      ?      HO21 MO6 10 
MO6 HO22 2HO2 H  0 0 N N N 12.539 29.646 20.281 -0.926 2.123  -0.025 HO22 MO6 11 
MO6 HO31 1HO3 H  0 0 N N N 14.098 27.026 19.611 ?      ?      ?      HO31 MO6 12 
MO6 HO32 2HO3 H  0 0 N N N 15.614 27.203 19.027 0.034  -2.102 0.926  HO32 MO6 13 
MO6 HO41 1HO4 H  0 0 N N N 13.241 30.398 21.528 ?      ?      ?      HO41 MO6 14 
MO6 HO42 2HO4 H  0 0 N N N 14.446 30.550 22.597 -1.947 -0.665 -1.036 HO42 MO6 15 
MO6 HO51 1HO5 H  0 0 N N N 13.543 27.576 22.237 ?      ?      ?      HO51 MO6 16 
MO6 HO52 2HO5 H  0 0 N N N 15.018 26.895 22.379 1.055  0.686  1.937  HO52 MO6 17 
MO6 HO61 1HO6 H  0 0 N N N 13.752 29.808 18.895 ?      ?      ?      HO61 MO6 18 
MO6 HO62 2HO6 H  0 0 N N N 15.013 30.794 19.125 1.976  -0.638 -1.056 HO62 MO6 19 
# 
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 
MO6 MG O1   SING N N 1  
MO6 MG O2   SING N N 2  
MO6 MG O3   SING N N 3  
MO6 MG O4   SING N N 4  
MO6 MG O5   SING N N 5  
MO6 MG O6   SING N N 6  
MO6 O1 HO11 SING N N 7  
MO6 O1 HO12 SING N N 8  
MO6 O2 HO21 SING N N 9  
MO6 O2 HO22 SING N N 10 
MO6 O3 HO31 SING N N 11 
MO6 O3 HO32 SING N N 12 
MO6 O4 HO41 SING N N 13 
MO6 O4 HO42 SING N N 14 
MO6 O5 HO51 SING N N 15 
MO6 O5 HO52 SING N N 16 
MO6 O6 HO61 SING N N 17 
MO6 O6 HO62 SING N N 18 
# 
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 
MO6 InChI            InChI                1.02b "InChI=1/Mg.6H2O/h;6*1H2/q+2;;;;;;/rH12MgO6/c2-1(3,4,5,6)7/h2-7H2/q+2" 
MO6 InChIKey         InChI                1.02b ONBQDOOAOSDMFK-UBHZMANBAT                                              
MO6 SMILES_CANONICAL CACTVS               3.341 "O|[Mg++](|O)(|O)(|O)(|O)|O"                                           
MO6 SMILES           CACTVS               3.341 "O|[Mg++](|O)(|O)(|O)(|O)|O"                                           
MO6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[OH2][Mg+2]([OH2])([OH2])([OH2])([OH2])[OH2]"                         
MO6 SMILES           "OpenEye OEToolkits" 1.5.0 "[OH2][Mg+2]([OH2])([OH2])([OH2])([OH2])[OH2]"                         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MO6 "Create component" 1999-07-08 RCSB 
# 
