1 O O 1 C ; CARBONYL OXYGEN (C=O)
2 O OM 1 C ; CARBOXYL OXYGEN (CO-)
3 O OA 2 C H ; HYDROXYL OXYGEN (OH)
4 O OW 2 H H ; WATER OXYGEN
5 N N 3 H C C ; PEPTIDE NITROGEN (N OR NH)
6 N NT 3 H H C ; TERMINAL NITROGEN (NH2)
7 N NL 4 C H H H ; TERMINAL NITROGEN (NH3)
8 N NR5 2 C C ; AROMATIC N (5-RING,2 BONDS)
9 N NR5* 3 C C H ; AROMATIC N (5-RING,3 BONDS)
10 N NP 3 C C FE ; PORPHYRIN NITROGEN
11 C C 3 C O * ; BARE CARBON (PEPTIDE,C=O,C-N)
12 ; Note that order is importante here because of wildcards.
13 C C3 4 H H H * ; ALIPHATIC CH3 GROUP
14 C C2 4 H H C * ; ALIPHATIC CH2 GROUP
15 C C1 4 H C * * ; ALIPHATIC CH GROUP
16 C CB 3 C C C ; BARE CARBON (5-,6-RING)
17 H H 1 N ; HYDROGEN BONDED TO NITROGEN
18 H HO 1 O ; HYDROXYL HYDROGEN
19 H HW 1 OW ; WATER HYDROGEN
20 H HS 1 S ; HYDROGEN BONDED TO SULFUR
21 H HC 1 C ; HYDROGEN BONDED TO CARBON