data_MO5
# 
_chem_comp.id                                    MO5 
_chem_comp.name                                  "MAGNESIUM ION, 5 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "H10 Mg O5" 
_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                        114.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MO5 
_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        293D 
_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 
MO5 MG   MG   MG 2 0 N N N 5.498 8.737  6.179 -0.008 0.000  -0.003 MG   MO5 1  
MO5 O1   O1   O  0 1 N N N 6.326 8.020  8.063 -1.845 0.000  -0.121 O1   MO5 2  
MO5 O2   O2   O  0 1 N N N 4.344 9.564  4.320 0.110  0.000  -1.839 O2   MO5 3  
MO5 O3   O3   O  0 1 N N N 4.466 10.202 7.729 -0.068 -1.593 0.915  O3   MO5 4  
MO5 O4   O4   O  0 1 N N N 6.380 7.402  4.927 -0.068 1.593  0.915  O4   MO5 5  
MO5 O5   O5   O  0 1 N N N 7.148 10.162 6.127 1.828  0.000  0.115  O5   MO5 6  
MO5 HO11 1HO1 H  0 0 N N N 6.795 7.684  8.818 ?      ?      ?      HO11 MO5 7  
MO5 HO12 2HO1 H  0 0 N N N 6.196 8.864  8.479 -2.183 0.000  0.785  HO12 MO5 8  
MO5 HO21 1HO2 H  0 0 N N N 3.983 9.877  3.499 ?      ?      ?      HO21 MO5 9  
MO5 HO22 2HO2 H  0 0 N N N 3.678 8.890  4.393 1.052  0.000  -2.058 HO22 MO5 10 
MO5 HO31 1HO3 H  0 0 N N N 4.105 10.515 6.908 ?      ?      ?      HO31 MO5 11 
MO5 HO32 2HO3 H  0 0 N N N 3.906 9.874  8.422 -0.025 -2.298 0.255  HO32 MO5 12 
MO5 HO41 1HO4 H  0 0 N N N 6.019 7.715  4.106 ?      ?      ?      HO41 MO5 13 
MO5 HO42 2HO4 H  0 0 N N N 7.329 7.432  4.955 -0.025 2.298  0.255  HO42 MO5 14 
MO5 HO51 1HO5 H  0 0 N N N 6.787 10.475 5.306 ?      ?      ?      HO51 MO5 15 
MO5 HO52 2HO5 H  0 0 N N N 7.220 10.782 6.843 2.047  0.000  1.057  HO52 MO5 16 
# 
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 
MO5 MG O1   SING N N 1  
MO5 MG O2   SING N N 2  
MO5 MG O3   SING N N 3  
MO5 MG O4   SING N N 4  
MO5 MG O5   SING N N 5  
MO5 O1 HO11 SING N N 6  
MO5 O1 HO12 SING N N 7  
MO5 O2 HO21 SING N N 8  
MO5 O2 HO22 SING N N 9  
MO5 O3 HO31 SING N N 10 
MO5 O3 HO32 SING N N 11 
MO5 O4 HO41 SING N N 12 
MO5 O4 HO42 SING N N 13 
MO5 O5 HO51 SING N N 14 
MO5 O5 HO52 SING N N 15 
# 
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 
MO5 InChI            InChI                1.02b InChI=1/Mg.5H2O/h;5*1H2/q+2;;;;;/rH10MgO5/c2-1(3,4,5)6/h2-6H2/q+2 
MO5 InChIKey         InChI                1.02b FZRPZGDNAFYLNK-ZLIBMADNAK                                         
MO5 SMILES_CANONICAL CACTVS               3.341 O|[Mg++](|O)(|O)(|O)|O                                            
MO5 SMILES           CACTVS               3.341 O|[Mg++](|O)(|O)(|O)|O                                            
MO5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Mg+2]([OH2])([OH2])([OH2])[OH2]                             
MO5 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Mg+2]([OH2])([OH2])([OH2])[OH2]                             
# 
