Table 1.
The list of atom and bond types used in labeling interfacial graphs
| Atom | Description |
|---|---|
| C.3 |
Carbon sp3 |
| C.2 |
Carbon sp2 |
| C.1 |
Carbon sp |
| C.ar |
Carbon aromatic |
| C.cat |
Carbocation |
| N.3 |
Nitrogen sp3 |
| N.2 |
Nitrogen sp2 |
| N.1 |
Nitrogen sp |
| N.ar |
Nitrogen aromatic |
| N.am |
Nitrogen amide |
| N.pl3 |
Nitrogen trigonal planar |
| N.4 |
Nitrogen sp3 positively charged |
| O.3 |
Oxygen sp3 |
| O.2 |
Oxygen sp2 |
| O.co2 |
Oxygen in carboxylates and phosphates |
| S.3 |
Sulfur sp3 |
| S.2 |
Sulfur sp2 |
| S.O |
Sulfoxide Sulfur |
| S.O2 |
Sulfone Sulfur |
| P.3 |
Phosphorous sp3 |
| F |
Fluorine |
| Cl |
Chlorine |
| Br |
Bromine |
| I |
Iodine |
| Li |
Lithium |
| Na |
Sodium |
| Mg |
Magnesium |
| Al |
Aluminum |
| Si |
Silicon |
| K |
Potassium |
| Ca |
Calcium |
| Cr.th |
Chromium (tetrahedral) |
| Cr.oh |
Chromium (octahedral) |
| Mn |
Manganese |
| Fe |
Iron |
| Co.oh |
Cobalt (octahedral) |
| Cu |
Copper |
| Se |
Selenium |
| Mo |
Molybdenum |
| Sn |
Tin |
| Zn |
Zinc |
|
Bond |
Description |
| 1 |
Single bond |
| 2 |
Double bond |
| 3 |
Triple bond |
| am |
Amide |
| ar |
Aromatic |
| nc | Not connected |
An option for labeling each atom type with the number of hydrogen atoms is available. This way, an sp3 Oxygen with one hydrogen atom is distinguished from an sp3 Oxygen with no hydrogen atoms; this is useful for hydrogen-bonding interactions.