2AK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C5 | sing | 1.89Å | 1.89Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.47Å | Aromatic |
| C12 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.36Å | |
| C6 | C1 | doub | 1.40Å | 1.49Å | Aromatic |
| N7 | C8 | sing | 1.34Å | 1.34Å | |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C9 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.50Å | 1.47Å | |
| C8 | O11 | doub | 1.21Å | 1.28Å | |
| C9 | O10 | doub | 1.21Å | 1.29Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| N7 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C5 | C4 | 124.0° | 119.9° |
| BR1 | C5 | C6 | 116.6° | 119.9° |
| C5 | C4 | C3 | 121.1° | 120.7° |
| C4 | C5 | C6 | 119.4° | 120.2° |
| C5 | C4 | H1 | 119.4° | 119.6° |
| C4 | C3 | C12 | 119.0° | 120.0° |
| C4 | C3 | C2 | 122.4° | 120.1° |
| C3 | C4 | H1 | 119.4° | 119.7° |
| C5 | C6 | N7 | 131.4° | 131.4° |
| C5 | C6 | C1 | 116.4° | 119.0° |
| C12 | C3 | C2 | 118.6° | 119.9° |
| C3 | C12 | H2 | 109.5° | 109.4° |
| C3 | C12 | H3 | 109.5° | 109.5° |
| C3 | C12 | H4 | 109.4° | 109.5° |
| C3 | C2 | C1 | 119.0° | 119.7° |
| C3 | C2 | H5 | 120.5° | 120.2° |
| N7 | C6 | C1 | 112.1° | 109.6° |
| C6 | N7 | C8 | 107.8° | 111.4° |
| C6 | N7 | H6 | 126.1° | 124.3° |
| C6 | C1 | C2 | 121.5° | 120.3° |
| C6 | C1 | C9 | 102.9° | 106.6° |
| N7 | C8 | C9 | 112.2° | 107.5° |
| N7 | C8 | O11 | 122.2° | 126.3° |
| C8 | N7 | H6 | 126.1° | 124.2° |
| C2 | C1 | C9 | 135.6° | 133.0° |
| C1 | C2 | H5 | 120.5° | 120.1° |
| C1 | C9 | C8 | 104.9° | 104.8° |
| C1 | C9 | O10 | 127.6° | 127.6° |
| C9 | C8 | O11 | 125.5° | 126.2° |
| C8 | C9 | O10 | 127.5° | 127.6° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H2 | C12 | H4 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C5 | C4 | C6 | 180.0° | 179.7° |
| BR1 | C5 | C4 | C3 | 180.0° | 179.9° |
| BR1 | C5 | C6 | N7 | 0.3° | 0.0° |
| BR1 | C5 | C6 | C1 | 179.9° | 179.8° |
| BR1 | C5 | C4 | H1 | 0.0° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C12 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | N7 | 179.8° | 179.8° |
| C4 | C5 | C6 | C1 | 0.2° | 0.5° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C3 | C12 | C2 | 179.8° | 179.9° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C12 | H2 | 90.1° | 90.0° |
| C4 | C3 | C12 | H3 | 149.9° | 149.9° |
| C4 | C3 | C12 | H4 | 29.9° | 29.9° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C5 | C6 | N7 | C1 | 179.6° | 179.8° |
| C5 | C6 | N7 | C8 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.5° |
| C5 | C6 | C1 | C9 | 179.9° | 179.8° |
| C6 | C5 | C4 | H1 | 180.0° | 179.8° |
| C5 | C6 | N7 | H6 | 0.0° | 0.1° |
| C12 | C3 | C2 | C1 | 179.8° | 179.9° |
| C12 | C3 | C4 | H1 | 0.3° | 0.1° |
| C3 | C12 | H2 | H3 | 120.0° | 120.1° |
| C3 | C12 | H2 | H4 | 120.0° | 120.0° |
| C3 | C12 | H3 | H4 | 120.0° | 120.0° |
| C12 | C3 | C2 | H5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.3° |
| C3 | C2 | C1 | H5 | 180.0° | 179.9° |
| C3 | C2 | C1 | C9 | 180.0° | 179.4° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C12 | H2 | 90.2° | 90.0° |
| C2 | C3 | C12 | H3 | 29.9° | 30.0° |
| C2 | C3 | C12 | H4 | 149.9° | 150.0° |
| C6 | N7 | C8 | H6 | 180.0° | 179.9° |
| N7 | C6 | C1 | C2 | 179.9° | 179.7° |
| N7 | C6 | C1 | C9 | 0.3° | 0.4° |
| C6 | N7 | C8 | C9 | 0.3° | 0.0° |
| C6 | N7 | C8 | O11 | 179.6° | 180.0° |
| C1 | C6 | N7 | C8 | 0.4° | 0.2° |
| C6 | C1 | C2 | C9 | 179.8° | 179.1° |
| C6 | C1 | C9 | C8 | 0.1° | 0.3° |
| C6 | C1 | C9 | O10 | 179.9° | 179.9° |
| C6 | C1 | C2 | H5 | 179.8° | 179.8° |
| C1 | C6 | N7 | H6 | 179.6° | 179.9° |
| N7 | C8 | C9 | C1 | 0.2° | 0.2° |
| N7 | C8 | C9 | O11 | 179.2° | 179.9° |
| N7 | C8 | C9 | O10 | 179.7° | 180.0° |
| C2 | C1 | C9 | C8 | 179.9° | 179.5° |
| C2 | C1 | C9 | O10 | 0.3° | 0.7° |
| C1 | C9 | C8 | O10 | 179.9° | 179.8° |
| C1 | C9 | C8 | O11 | 179.4° | 179.7° |
| C9 | C1 | C2 | H5 | 0.0° | 0.7° |
| C9 | C8 | N7 | H6 | 179.7° | 179.9° |
| O11 | C8 | C9 | O10 | 0.5° | 0.1° |
| O11 | C8 | N7 | H6 | 0.4° | 0.1° |
| H2 | C12 | H3 | H4 | 120.0° | 120.0° |
