Obsolete: BAC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | N2 | sing | 1.35Å | 1.33Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| N2 | C3 | sing | 1.46Å | 1.46Å | |
| N2 | HN2 | sing | 0.97Å | 0.98Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | I7 | sing | 2.09Å | 2.12Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N2 | 122.7° | 120.0° |
| O1 | C1 | H1 | 114.7° | 120.0° |
| N2 | C1 | H1 | 122.5° | 120.0° |
| C1 | N2 | C3 | 124.4° | 120.0° |
| C1 | N2 | HN2 | 114.9° | 120.0° |
| C3 | N2 | HN2 | 120.7° | 120.0° |
| N2 | C3 | C4 | 111.1° | 109.5° |
| N2 | C3 | H31 | 111.6° | 109.4° |
| N2 | C3 | H32 | 111.6° | 109.4° |
| C4 | C3 | H31 | 111.6° | 109.6° |
| C4 | C3 | H32 | 111.6° | 109.5° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | C9 | 121.1° | 120.0° |
| H31 | C3 | H32 | 98.8° | 109.4° |
| C5 | C4 | C9 | 118.5° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | H5 | 119.2° | 120.0° |
| C4 | C9 | C8 | 121.1° | 120.0° |
| C4 | C9 | H9 | 119.2° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | C7 | 120.1° | 119.9° |
| C5 | C6 | H6 | 120.3° | 119.9° |
| C7 | C6 | H6 | 119.6° | 120.1° |
| C6 | C7 | I7 | 119.9° | 119.9° |
| C6 | C7 | C8 | 119.3° | 120.1° |
| I7 | C7 | C8 | 120.8° | 120.0° |
| C7 | C8 | C9 | 120.0° | 119.9° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | H9 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N2 | H1 | 180.0° | 179.9° |
| O1 | C1 | N2 | C3 | 1.9° | 0.0° |
| O1 | C1 | N2 | HN2 | 175.4° | 179.9° |
| C1 | N2 | C3 | HN2 | 177.1° | 180.0° |
| C1 | N2 | C3 | C4 | 108.5° | 180.0° |
| C1 | N2 | C3 | H31 | 126.3° | 59.9° |
| C1 | N2 | C3 | H32 | 16.8° | 60.0° |
| H1 | C1 | N2 | C3 | 178.1° | 180.0° |
| H1 | C1 | N2 | HN2 | 4.6° | 0.0° |
| N2 | C3 | C4 | H31 | 125.3° | 120.0° |
| N2 | C3 | C4 | H32 | 125.3° | 119.9° |
| N2 | C3 | H31 | H32 | 117.5° | 119.9° |
| N2 | C3 | C4 | C5 | 93.0° | 90.0° |
| N2 | C3 | C4 | C9 | 88.4° | 90.1° |
| HN2 | N2 | C3 | C4 | 74.4° | 0.1° |
| HN2 | N2 | C3 | H31 | 50.9° | 120.0° |
| HN2 | N2 | C3 | H32 | 160.3° | 120.1° |
| C4 | C3 | H31 | H32 | 117.5° | 120.1° |
| C3 | C4 | C5 | C9 | 178.6° | 179.9° |
| C3 | C4 | C5 | C6 | 178.7° | 179.9° |
| C3 | C4 | C5 | H5 | 1.3° | 0.0° |
| C3 | C4 | C9 | C8 | 178.6° | 179.8° |
| C3 | C4 | C9 | H9 | 1.4° | 0.1° |
| H31 | C3 | C4 | C5 | 141.7° | 150.0° |
| H31 | C3 | C4 | C9 | 36.9° | 29.9° |
| H32 | C3 | C4 | C5 | 32.3° | 30.0° |
| H32 | C3 | C4 | C9 | 146.3° | 150.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C9 | C8 | 0.0° | 0.3° |
| C5 | C4 | C9 | H9 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 0.1° | 0.0° |
| C9 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.6° |
| C4 | C9 | C8 | H9 | 179.9° | 179.7° |
| C4 | C9 | C8 | H8 | 179.8° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | I7 | 179.1° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.3° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C7 | I7 | C8 | 179.1° | 179.7° |
| C6 | C7 | C8 | C9 | 0.1° | 0.6° |
| C6 | C7 | C8 | H8 | 179.8° | 179.9° |
| H6 | C6 | C7 | I7 | 1.0° | 0.0° |
| H6 | C6 | C7 | C8 | 179.9° | 179.7° |
| I7 | C7 | C8 | C9 | 179.0° | 179.7° |
| I7 | C7 | C8 | H8 | 1.0° | 0.2° |
| C7 | C8 | C9 | H8 | 180.0° | 179.5° |
| C7 | C8 | C9 | H9 | 179.9° | 179.8° |
| H8 | C8 | C9 | H9 | 0.1° | 0.3° |
