4AP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.01Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | N4 | sing | 1.39Å | 1.34Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N4 | HN41 | sing | 0.97Å | 1.01Å | |
| N4 | HN42 | sing | 0.97Å | 1.01Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.5° | 121.9° |
| C2 | N1 | HN1 | 119.2° | 119.1° |
| N1 | C2 | C3 | 120.5° | 120.8° |
| N1 | C2 | H2 | 116.6° | 119.6° |
| C6 | N1 | HN1 | 119.3° | 119.1° |
| N1 | C6 | C5 | 120.6° | 120.8° |
| N1 | C6 | H6 | 116.6° | 119.6° |
| C3 | C2 | H2 | 122.9° | 119.6° |
| C2 | C3 | C4 | 119.9° | 119.1° |
| C2 | C3 | H3 | 119.3° | 120.4° |
| C4 | C3 | H3 | 120.8° | 120.5° |
| C3 | C4 | C5 | 117.5° | 118.3° |
| C3 | C4 | N4 | 121.2° | 120.9° |
| C5 | C4 | N4 | 121.3° | 120.9° |
| C4 | C5 | C6 | 119.9° | 119.1° |
| C4 | C5 | H5 | 120.7° | 120.5° |
| C4 | N4 | HN41 | 121.6° | 120.0° |
| C4 | N4 | HN42 | 121.6° | 120.0° |
| C6 | C5 | H5 | 119.4° | 120.4° |
| C5 | C6 | H6 | 122.8° | 119.6° |
| HN41 | N4 | HN42 | 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° | 179.9° |
| N1 | C2 | C3 | H2 | 180.0° | 179.7° |
| N1 | C2 | C3 | C4 | 0.1° | 0.6° |
| N1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.1° |
| C2 | N1 | C6 | H6 | 179.9° | 180.0° |
| C6 | N1 | C2 | C3 | 0.0° | 0.2° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | H6 | 179.8° | 180.0° |
| N1 | C6 | C5 | H5 | 179.9° | 179.9° |
| HN1 | N1 | C2 | C3 | 179.9° | 179.7° |
| HN1 | N1 | C2 | H2 | 0.1° | 0.0° |
| HN1 | N1 | C6 | C5 | 180.0° | 180.0° |
| HN1 | N1 | C6 | H6 | 0.2° | 0.0° |
| C2 | C3 | C4 | H3 | 179.9° | 179.4° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C2 | C3 | C4 | N4 | 180.0° | 179.7° |
| H2 | C2 | C3 | C4 | 179.9° | 179.7° |
| H2 | C2 | C3 | H3 | 0.1° | 0.3° |
| C3 | C4 | C5 | N4 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | N4 | HN41 | 0.0° | 179.7° |
| C3 | C4 | N4 | HN42 | 180.0° | 0.6° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | N4 | 0.1° | 0.3° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | N4 | HN41 | 179.9° | 0.0° |
| C5 | C4 | N4 | HN42 | 0.1° | 179.8° |
| N4 | C4 | C5 | C6 | 180.0° | 180.0° |
| N4 | C4 | C5 | H5 | 0.1° | 0.1° |
| C4 | N4 | HN41 | HN42 | 180.0° | 179.7° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
