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Appendix I. Table of atom names for group probes
| Atom name | Brief description | Atom name | Brief description |
| C1 | Aliphatic CH group | C1= | sp2 CH aromatic or vinyl |
| C2 | Methylene CH2 group | C2= | sp2 CH2 vinyl or olefin |
| C3 | Methyl CH3 group | C= | Other sp2 carbons |
| CH | Aldehyde CH group | C1# | Acetylenic sp CH group |
| C | Carbonyl or amide carbon | C0 | Other aliphatic carbons |
| C+1 | Guanidinium carbon | C-1 | Carboxy carbon |
| C# | Allyl or acetylenic carbon | C:# | Acetylenic anion carbon |
| N= | N-substituted heterocycle N | N0 | Nitro or di-Me-acetamide |
| N:# | sp N with lone pair** | N:= | sp2 N with lone pair** |
| N: | sp3 N with lone pair** | N-: | Anionic tetrazole N** |
| N# | sp N without lone pair | N:# | sp N with lone pair |
| N1 | Neutral flat NH eg amide** | N1+ | sp3 amine NH cation** |
| N1= | sp2 Amine NH cation** | N1: | sp3 NH with lone pair** |
| NH= | sp2 NH with lone pair** | N1# | sp NH ** |
| N2 | Neutral flat NH2 eg amide** | N2+ | sp3 amine NH2 cation** |
| N2= | sp2 Amine NH2 cation** | N2: | sp3 NH2 with lone pair** |
| N3+ | sp3 amine NH3 cation** | N+ | Quaternary sp3 nitrogen |
| O1 | Alkyl hydroxy OH group** | OH | Phenol or carboxy OH** |
| O- | sp2 phenolate oxygen** | O | sp2 carbonyl oxygen** |
| O:: | sp2 carboxy oxygen atom** | OES | sp3 ester oxygen atom* |
| O= | O of sulphate/sulphonamide** | OC2 | Ether or furan oxygen** |
| OS | O of sulphone/sulphoxide** | ON | Oxygen of nitro group |
| S | Neutral sulphur | S1 | Neutral SH group |
| S+1 | Sulphonium sulphur | S-1 | S in mono-anion |
| SE | Neutral selenium | SE1 | Neutral SeH group |
| SE-1 | Se in mono-anion | SE-2 | Se in dianion |
| F | Organic fluorine atom | CL | Organic chlorine atom |
| BR | Organic bromine atom | I | Organic iodine atom |
| B | Neutral trivalent Boron | B-1 | Boron in mono-anion |
| P | Neutral Phosphorus | P+1 | P in mono-cation |
| P-1 | P in mono-anion | P-2 | P in dianion |
| AS | Neutral Arsenic | SB | Neutral Antimony |
NOTE: All these names may be used in the Group Probe for Programme GLUE. We recommend that atoms marked with two stars ** should be regarded as polar. They may be used to generate Grid Maps as input data for GLUE.
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