3AP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | N3 | sing | 1.40Å | 1.35Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.09Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | HN31 | sing | 0.97Å | 1.01Å | |
| N3 | HN32 | sing | 0.97Å | 1.01Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 124.6° | 121.8° |
| C2 | N1 | HN1 | 117.2° | 119.1° |
| N1 | C2 | C3 | 119.8° | 120.7° |
| N1 | C2 | H2 | 116.8° | 119.6° |
| C6 | N1 | HN1 | 118.2° | 119.1° |
| N1 | C6 | C5 | 117.9° | 120.9° |
| N1 | C6 | H6 | 117.4° | 119.6° |
| C3 | C2 | H2 | 123.5° | 119.7° |
| C2 | C3 | C4 | 116.7° | 119.0° |
| C2 | C3 | N3 | 121.3° | 120.5° |
| C4 | C3 | N3 | 122.0° | 120.5° |
| C3 | C4 | C5 | 121.0° | 118.3° |
| C3 | C4 | H4 | 119.3° | 120.8° |
| C3 | N3 | HN31 | 121.1° | 120.0° |
| C3 | N3 | HN32 | 122.1° | 120.0° |
| C5 | C4 | H4 | 119.8° | 120.8° |
| C4 | C5 | C6 | 120.1° | 119.2° |
| C4 | C5 | H5 | 120.5° | 120.4° |
| C6 | C5 | H5 | 119.4° | 120.4° |
| C5 | C6 | H6 | 124.7° | 119.5° |
| HN31 | N3 | HN32 | 116.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 179.9° | 179.7° |
| N1 | C2 | C3 | H2 | 179.9° | 179.6° |
| N1 | C2 | C3 | C4 | 0.1° | 0.5° |
| N1 | C2 | C3 | N3 | 180.0° | 179.7° |
| C2 | N1 | C6 | C5 | 0.1° | 0.2° |
| C2 | N1 | C6 | H6 | 179.9° | 179.7° |
| C6 | N1 | C2 | C3 | 0.0° | 0.5° |
| C6 | N1 | C2 | H2 | 179.9° | 179.9° |
| N1 | C6 | C5 | C4 | 0.0° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | H5 | 179.9° | 180.0° |
| HN1 | N1 | C2 | C3 | 180.0° | 179.8° |
| HN1 | N1 | C2 | H2 | 0.0° | 0.2° |
| HN1 | N1 | C6 | C5 | 180.0° | 179.9° |
| HN1 | N1 | C6 | H6 | 0.0° | 0.0° |
| C2 | C3 | C4 | N3 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | H4 | 180.0° | 179.8° |
| C2 | C3 | N3 | HN31 | 179.8° | 179.7° |
| C2 | C3 | N3 | HN32 | 0.2° | 0.5° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | N3 | 0.1° | 0.2° |
| C3 | C4 | C5 | H4 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | N3 | HN31 | 0.3° | 0.0° |
| C4 | C3 | N3 | HN32 | 179.9° | 179.7° |
| N3 | C3 | C4 | C5 | 180.0° | 180.0° |
| N3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | N3 | HN31 | HN32 | 179.6° | 179.7° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
