3AK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| O11 | C8 | doub | 1.21Å | 1.29Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| O10 | C9 | doub | 1.21Å | 1.29Å | |
| C8 | C9 | sing | 1.50Å | 1.45Å | |
| C8 | N7 | sing | 1.34Å | 1.35Å | |
| C9 | C1 | sing | 1.47Å | 1.47Å | |
| C12 | N7 | sing | 1.46Å | 1.47Å | |
| N7 | C6 | sing | 1.39Å | 1.36Å | |
| C1 | C6 | doub | 1.40Å | 1.50Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 119.4° | 120.0° |
| C16 | C17 | C18 | 120.5° | 120.0° |
| C16 | C17 | H10 | 119.7° | 120.0° |
| C17 | C16 | H11 | 120.3° | 119.9° |
| C16 | C15 | C14 | 120.7° | 120.0° |
| C15 | C16 | H11 | 120.3° | 120.1° |
| C16 | C15 | H12 | 119.6° | 120.0° |
| C17 | C18 | C13 | 119.3° | 120.1° |
| C17 | C18 | H9 | 120.3° | 120.0° |
| C18 | C17 | H10 | 119.8° | 120.0° |
| C15 | C14 | C13 | 119.7° | 120.0° |
| C14 | C15 | H12 | 119.6° | 120.0° |
| C15 | C14 | H13 | 120.2° | 120.0° |
| C18 | C13 | C14 | 120.4° | 119.9° |
| C18 | C13 | C12 | 120.6° | 120.1° |
| C13 | C18 | H9 | 120.3° | 119.9° |
| O11 | C8 | C9 | 122.4° | 126.2° |
| O11 | C8 | N7 | 125.8° | 126.3° |
| C14 | C13 | C12 | 119.0° | 120.0° |
| C13 | C14 | H13 | 120.2° | 119.9° |
| C13 | C12 | N7 | 109.5° | 109.4° |
| C13 | C12 | H7 | 109.5° | 109.5° |
| C13 | C12 | H8 | 109.5° | 109.5° |
| O10 | C9 | C8 | 125.8° | 127.6° |
| O10 | C9 | C1 | 129.1° | 127.6° |
| C9 | C8 | N7 | 111.9° | 107.5° |
| C8 | C9 | C1 | 105.1° | 104.8° |
| C8 | N7 | C12 | 125.3° | 124.2° |
| C8 | N7 | C6 | 108.9° | 111.5° |
| C9 | C1 | C6 | 103.8° | 106.6° |
| C9 | C1 | C2 | 134.5° | 133.1° |
| C12 | N7 | C6 | 125.8° | 124.3° |
| N7 | C12 | H7 | 109.5° | 109.5° |
| N7 | C12 | H8 | 109.5° | 109.5° |
| N7 | C6 | C1 | 110.2° | 109.6° |
| N7 | C6 | C5 | 133.2° | 131.4° |
| C6 | C1 | C2 | 121.7° | 120.3° |
| C1 | C6 | C5 | 116.6° | 119.0° |
| C1 | C2 | C3 | 118.3° | 119.7° |
| C1 | C2 | H6 | 120.8° | 120.2° |
| C6 | C5 | C4 | 120.6° | 120.3° |
| C6 | C5 | H3 | 119.7° | 119.8° |
| C2 | C3 | C4 | 121.3° | 120.1° |
| C2 | C3 | H5 | 119.3° | 119.9° |
| C3 | C2 | H6 | 120.8° | 120.1° |
| C5 | C4 | C3 | 121.5° | 120.7° |
| C4 | C5 | H3 | 119.7° | 119.9° |
| C5 | C4 | H4 | 119.3° | 119.7° |
| C3 | C4 | H4 | 119.3° | 119.7° |
| C4 | C3 | H5 | 119.3° | 120.0° |
| H7 | C12 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H11 | 180.0° | 179.9° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.2° |
| C16 | C17 | C18 | C13 | 0.1° | 0.0° |
| C16 | C17 | C18 | H9 | 179.8° | 180.0° |
| C17 | C16 | C15 | H12 | 179.7° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C16 | C15 | C14 | H12 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 1.2° | 0.5° |
| C15 | C16 | C17 | H10 | 179.6° | 180.0° |
| C16 | C15 | C14 | H13 | 178.8° | 180.0° |
| C17 | C18 | C13 | H9 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 0.7° | 0.3° |
| C17 | C18 | C13 | C12 | 179.3° | 180.0° |
| C18 | C17 | C16 | H11 | 179.6° | 179.9° |
| C15 | C14 | C13 | C18 | 1.4° | 0.5° |
| C15 | C14 | C13 | H13 | 180.0° | 179.5° |
| C15 | C14 | C13 | C12 | 180.0° | 179.7° |
| C14 | C15 | C16 | H11 | 179.7° | 179.9° |
| C18 | C13 | C14 | C12 | 178.6° | 179.7° |
| C18 | C13 | C12 | N7 | 138.4° | 90.0° |
| C18 | C13 | C12 | H7 | 101.6° | 30.0° |
| C18 | C13 | C12 | H8 | 18.4° | 150.0° |
| C13 | C18 | C17 | H10 | 179.9° | 180.0° |
| C18 | C13 | C14 | H13 | 178.6° | 180.0° |
| O11 | C8 | C9 | O10 | 1.0° | 0.1° |
| O11 | C8 | C9 | N7 | 179.4° | 179.8° |
| O11 | C8 | C9 | C1 | 179.8° | 180.0° |
| O11 | C8 | N7 | C12 | 0.6° | 0.1° |
| O11 | C8 | N7 | C6 | 179.6° | 179.8° |
| C14 | C13 | C12 | N7 | 40.2° | 90.3° |
| C14 | C13 | C12 | H7 | 79.8° | 149.7° |
| C14 | C13 | C12 | H8 | 160.2° | 29.7° |
| C14 | C13 | C18 | H9 | 179.3° | 179.7° |
| C13 | C14 | C15 | H12 | 178.8° | 179.6° |
| C13 | C12 | N7 | C8 | 49.0° | 90.1° |
| C13 | C12 | N7 | H7 | 120.0° | 120.0° |
| C13 | C12 | N7 | H8 | 120.0° | 120.0° |
| C13 | C12 | N7 | C6 | 131.2° | 89.8° |
| C13 | C12 | H7 | H8 | 120.0° | 120.0° |
| C12 | C13 | C18 | H9 | 0.7° | 0.0° |
| C12 | C13 | C14 | H13 | 0.0° | 0.2° |
| O10 | C9 | C8 | C1 | 179.2° | 180.0° |
| O10 | C9 | C8 | N7 | 179.5° | 179.7° |
| O10 | C9 | C1 | C6 | 179.5° | 180.0° |
| O10 | C9 | C1 | C2 | 0.0° | 0.1° |
| C9 | C8 | N7 | C12 | 180.0° | 179.7° |
| C9 | C8 | N7 | C6 | 0.2° | 0.4° |
| C8 | C9 | C1 | C6 | 0.3° | 0.0° |
| C8 | C9 | C1 | C2 | 179.2° | 180.0° |
| N7 | C8 | C9 | C1 | 0.3° | 0.2° |
| C8 | N7 | C12 | C6 | 179.8° | 179.9° |
| C8 | N7 | C6 | C1 | 0.1° | 0.4° |
| C8 | N7 | C6 | C5 | 180.0° | 179.9° |
| C8 | N7 | C12 | H7 | 169.1° | 149.9° |
| C8 | N7 | C12 | H8 | 71.0° | 29.9° |
| C9 | C1 | C6 | N7 | 0.3° | 0.2° |
| C9 | C1 | C6 | C2 | 179.6° | 180.0° |
| C9 | C1 | C6 | C5 | 179.8° | 180.0° |
| C9 | C1 | C2 | C3 | 179.6° | 180.0° |
| C9 | C1 | C2 | H6 | 0.4° | 0.0° |
| C12 | N7 | C6 | C1 | 179.7° | 179.7° |
| C12 | N7 | C6 | C5 | 0.2° | 0.0° |
| N7 | C12 | H7 | H8 | 120.0° | 120.0° |
| N7 | C6 | C1 | C5 | 180.0° | 179.8° |
| N7 | C6 | C1 | C2 | 179.3° | 179.8° |
| N7 | C6 | C5 | C4 | 179.8° | 179.7° |
| N7 | C6 | C5 | H3 | 0.2° | 0.3° |
| C6 | N7 | C12 | H7 | 11.2° | 30.2° |
| C6 | N7 | C12 | H8 | 108.8° | 150.2° |
| C6 | C1 | C2 | C3 | 0.9° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H3 | 179.8° | 180.0° |
| C6 | C1 | C2 | H6 | 179.1° | 180.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | H5 | 179.3° | 179.9° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 179.8° | 179.9° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H6 | 179.3° | 180.0° |
| H3 | C5 | C4 | H4 | 0.0° | 0.0° |
| H4 | C4 | C3 | H5 | 0.2° | 0.1° |
| H5 | C3 | C2 | H6 | 0.7° | 0.1° |
| H9 | C18 | C17 | H10 | 0.2° | 0.0° |
| H10 | C17 | C16 | H11 | 0.4° | 0.1° |
| H11 | C16 | C15 | H12 | 0.3° | 0.0° |
| H12 | C15 | C14 | H13 | 1.1° | 0.1° |
