ABN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.33Å | |
| N | HN1 | sing | 1.01Å | 1.02Å | |
| N | HN2 | sing | 1.01Å | 1.02Å | |
| C | C1 | sing | 1.51Å | 1.41Å | |
| C | H1 | sing | 1.09Å | 1.11Å | |
| C | H2A | sing | 1.09Å | 1.12Å | |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | HN1 | 112.5° | 106.7° |
| C | N | HN2 | 111.1° | 106.7° |
| N | C | C1 | 112.5° | 109.5° |
| N | C | H1 | 111.1° | 109.5° |
| N | C | H2A | 111.1° | 109.5° |
| HN1 | N | HN2 | 111.1° | 106.7° |
| C1 | C | H1 | 111.1° | 109.4° |
| C1 | C | H2A | 111.1° | 109.5° |
| C | C1 | C2 | 122.1° | 120.0° |
| C | C1 | C6 | 121.9° | 120.0° |
| H1 | C | H2A | 99.2° | 109.5° |
| C2 | C1 | C6 | 116.0° | 120.0° |
| C1 | C2 | C3 | 122.7° | 120.0° |
| C1 | C2 | H2 | 119.1° | 120.0° |
| C1 | C6 | C5 | 121.2° | 120.0° |
| C1 | C6 | H6 | 119.7° | 120.1° |
| C3 | C2 | H2 | 118.1° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C2 | C3 | H3 | 120.8° | 120.0° |
| C4 | C3 | H3 | 119.5° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C5 | C4 | H4 | 120.8° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | H5 | 119.2° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | H6 | 119.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | HN1 | HN2 | 125.2° | 113.8° |
| N | C | C1 | H1 | 125.3° | 120.0° |
| N | C | C1 | H2A | 125.2° | 120.0° |
| N | C | H1 | H2A | 116.9° | 120.0° |
| N | C | C1 | C2 | 120.7° | 90.0° |
| N | C | C1 | C6 | 59.3° | 90.3° |
| HN1 | N | C | C1 | 180.0° | 66.2° |
| HN1 | N | C | H1 | 54.7° | 53.8° |
| HN1 | N | C | H2A | 54.7° | 173.8° |
| HN2 | N | C | C1 | 54.8° | 180.0° |
| HN2 | N | C | H1 | 180.0° | 60.0° |
| HN2 | N | C | H2A | 70.5° | 60.0° |
| C1 | C | H1 | H2A | 117.0° | 120.0° |
| C | C1 | C2 | C6 | 179.9° | 179.8° |
| C | C1 | C2 | C3 | 179.9° | 180.0° |
| C | C1 | C2 | H2 | 0.0° | 0.0° |
| C | C1 | C6 | C5 | 180.0° | 179.8° |
| C | C1 | C6 | H6 | 0.1° | 0.2° |
| H1 | C | C1 | C2 | 4.5° | 30.0° |
| H1 | C | C1 | C6 | 175.4° | 149.7° |
| H2A | C | C1 | C2 | 114.0° | 150.0° |
| H2A | C | C1 | C6 | 65.9° | 29.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.4° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.2° |
| C6 | C1 | C2 | H2 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
