PL0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.39Å | 1.44Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | N1 | sing | 1.41Å | 1.51Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.31Å | |
| C7 | N2 | sing | 1.38Å | 1.29Å | |
| C7 | N3 | doub | 1.30Å | 1.32Å | |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| N1 | HN1 | sing | 1.02Å | 1.00Å | |
| N2 | HN21 | sing | 1.01Å | 1.00Å | |
| N2 | HN22 | sing | 1.01Å | 1.00Å | |
| N3 | HN3 | sing | 1.03Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 119.6° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C2 | C1 | C6 | 120.6° | 120.0° |
| C1 | C2 | H2 | 120.2° | 119.9° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.4° | 119.4° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | N1 | 108.5° | 120.0° |
| C5 | C4 | H4 | 120.4° | 120.6° |
| C6 | C5 | N1 | 131.1° | 120.1° |
| C5 | C6 | C1 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.6° |
| C5 | N1 | C7 | 113.3° | 130.0° |
| C5 | N1 | HN1 | 123.3° | 113.6° |
| C1 | C6 | H6 | 120.0° | 119.4° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| N1 | C7 | N2 | 146.1° | 112.0° |
| N1 | C7 | N3 | 99.6° | 127.1° |
| C7 | N1 | HN1 | 123.4° | 116.4° |
| N2 | C7 | N3 | 114.3° | 121.0° |
| C7 | N2 | HN21 | 121.6° | 121.5° |
| C7 | N2 | HN22 | 119.2° | 121.3° |
| C7 | N3 | HN3 | 121.6° | 108.7° |
| HN21 | N2 | HN22 | 119.2° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | N1 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | N1 | 179.7° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | N1 | C7 | 143.5° | 149.5° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C4 | C5 | N1 | HN1 | 36.5° | 30.1° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C6 | C5 | N1 | C7 | 36.8° | 30.4° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C5 | C6 | C1 | H1 | 179.9° | 180.0° |
| C6 | C5 | N1 | HN1 | 143.2° | 150.0° |
| N1 | C5 | C6 | C1 | 179.7° | 180.0° |
| C5 | N1 | C7 | HN1 | 180.0° | 179.6° |
| C5 | N1 | C7 | N2 | 0.1° | 151.1° |
| C5 | N1 | C7 | N3 | 179.5° | 29.5° |
| N1 | C5 | C4 | H4 | 0.1° | 0.0° |
| N1 | C5 | C6 | H6 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| N1 | C7 | N2 | N3 | 179.6° | 179.5° |
| N1 | C7 | N2 | HN21 | 180.0° | 0.7° |
| N1 | C7 | N2 | HN22 | 0.0° | 179.8° |
| N1 | C7 | N3 | HN3 | 0.1° | 0.6° |
| N2 | C7 | N1 | HN1 | 179.9° | 29.4° |
| C7 | N2 | HN21 | HN22 | 180.0° | 179.6° |
| N2 | C7 | N3 | HN3 | 179.8° | 180.0° |
| N3 | C7 | N1 | HN1 | 0.5° | 150.1° |
| N3 | C7 | N2 | HN21 | 0.4° | 179.9° |
| N3 | C7 | N2 | HN22 | 179.6° | 0.3° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H2 | C2 | C1 | H1 | 0.1° | 0.1° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| H6 | C6 | C1 | H1 | 0.1° | 0.0° |
