A0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C10 | sing | 1.51Å | 1.51Å | |
| C2 | C18 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| C3 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C12 | sing | 1.49Å | 1.44Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | N9 | sing | 1.40Å | 1.39Å | |
| N9 | C10 | sing | 1.34Å | 1.38Å | |
| C10 | O11 | doub | 1.21Å | 1.22Å | |
| C12 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.34Å | Aromatic |
| N14 | N15 | sing | 1.40Å | 1.34Å | Aromatic |
| N15 | C16 | sing | 1.35Å | 1.37Å | Aromatic |
| N15 | C17 | sing | 1.46Å | 1.45Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.1° | 110.5° |
| C1 | C2 | C10 | 105.4° | 110.5° |
| C1 | C2 | C18 | 114.9° | 110.4° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C3 | C2 | C10 | 100.6° | 104.1° |
| C3 | C2 | C18 | 115.7° | 110.5° |
| C2 | C3 | C4 | 130.6° | 132.7° |
| C2 | C3 | C8 | 110.2° | 106.3° |
| C10 | C2 | C18 | 107.5° | 110.6° |
| C2 | C10 | N9 | 109.3° | 107.1° |
| C2 | C10 | O11 | 124.9° | 126.5° |
| C2 | C18 | C19 | 115.0° | 109.5° |
| C2 | C18 | H181 | 108.1° | 109.5° |
| C2 | C18 | H182 | 108.1° | 109.5° |
| C4 | C3 | C8 | 119.1° | 120.9° |
| C3 | C4 | C5 | 118.9° | 119.8° |
| C3 | C4 | H4 | 120.5° | 120.1° |
| C3 | C8 | C7 | 123.4° | 119.1° |
| C3 | C8 | N9 | 109.8° | 110.2° |
| C4 | C5 | C6 | 120.4° | 119.6° |
| C4 | C5 | C12 | 120.1° | 120.2° |
| C5 | C4 | H4 | 120.5° | 120.1° |
| C6 | C5 | C12 | 119.4° | 120.2° |
| C5 | C6 | C7 | 121.1° | 120.3° |
| C5 | C6 | H6 | 119.4° | 119.9° |
| C5 | C12 | C13 | 130.7° | 126.2° |
| C5 | C12 | C16 | 124.5° | 126.2° |
| C6 | C7 | C8 | 117.0° | 120.3° |
| C7 | C6 | H6 | 119.5° | 119.8° |
| C6 | C7 | H7 | 121.5° | 119.9° |
| C7 | C8 | N9 | 126.8° | 130.7° |
| C8 | C7 | H7 | 121.5° | 119.8° |
| C8 | N9 | C10 | 109.7° | 112.3° |
| C8 | N9 | H9 | 125.1° | 123.9° |
| N9 | C10 | O11 | 125.9° | 126.4° |
| C10 | N9 | H9 | 125.2° | 123.9° |
| C13 | C12 | C16 | 104.8° | 107.6° |
| C12 | C13 | N14 | 112.2° | 108.1° |
| C12 | C13 | H13 | 123.9° | 126.0° |
| C12 | C16 | N15 | 105.3° | 107.6° |
| C12 | C16 | H16 | 127.4° | 126.2° |
| C13 | N14 | N15 | 103.3° | 108.5° |
| N14 | C13 | H13 | 123.9° | 125.9° |
| N14 | N15 | C16 | 114.4° | 108.2° |
| N14 | N15 | C17 | 119.7° | 125.9° |
| C16 | N15 | C17 | 125.9° | 125.9° |
| N15 | C16 | H16 | 127.3° | 126.2° |
| N15 | C17 | H171 | 109.5° | 109.5° |
| N15 | C17 | H172 | 109.4° | 109.5° |
| N15 | C17 | H173 | 109.5° | 109.5° |
| C18 | C19 | C20 | 121.4° | 120.0° |
| C18 | C19 | C24 | 119.5° | 120.0° |
| C19 | C18 | H181 | 108.1° | 109.4° |
| C19 | C18 | H182 | 108.1° | 109.5° |
| C20 | C19 | C24 | 119.1° | 120.0° |
| C19 | C20 | C21 | 120.3° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C19 | C24 | C23 | 121.0° | 120.0° |
| C19 | C24 | H24 | 119.5° | 120.0° |
| C20 | C21 | C22 | 119.5° | 120.0° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | H21 | 120.3° | 120.0° |
| C21 | C22 | C23 | 121.1° | 120.0° |
| C22 | C21 | H21 | 120.3° | 120.0° |
| C21 | C22 | H22 | 119.4° | 120.0° |
| C22 | C23 | C24 | 118.9° | 120.0° |
| C23 | C22 | H22 | 119.4° | 120.0° |
| C22 | C23 | H23 | 120.5° | 120.0° |
| C23 | C24 | H24 | 119.5° | 120.0° |
| C24 | C23 | H23 | 120.5° | 119.9° |
| H11C | C1 | H12C | 109.5° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C10 | 111.2° | 118.6° |
| C1 | C2 | C3 | C18 | 133.3° | 122.5° |
| C1 | C2 | C10 | C18 | 123.0° | 122.6° |
| C1 | C2 | C3 | C4 | 72.9° | 61.3° |
| C1 | C2 | C3 | C8 | 107.4° | 118.7° |
| C1 | C2 | C10 | N9 | 109.4° | 118.7° |
| C1 | C2 | C10 | O11 | 69.7° | 61.4° |
| C1 | C2 | C18 | C19 | 63.5° | 59.3° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C18 | H181 | 175.7° | 60.7° |
| C1 | C2 | C18 | H182 | 57.3° | 179.4° |
| C3 | C2 | C10 | C18 | 121.5° | 118.8° |
| C2 | C3 | C4 | C8 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 179.7° | 180.0° |
| C2 | C3 | C8 | C7 | 179.2° | 180.0° |
| C2 | C3 | C8 | N9 | 0.2° | 0.0° |
| C3 | C2 | C10 | N9 | 6.1° | 0.0° |
| C3 | C2 | C10 | O11 | 174.8° | 180.0° |
| C3 | C2 | C18 | C19 | 68.1° | 178.1° |
| C3 | C2 | C1 | H11C | 180.0° | 60.0° |
| C3 | C2 | C1 | H12C | 60.0° | 180.0° |
| C3 | C2 | C1 | H13C | 60.0° | 60.0° |
| C3 | C2 | C18 | H181 | 52.7° | 61.9° |
| C3 | C2 | C18 | H182 | 171.1° | 58.1° |
| C2 | C3 | C4 | H4 | 0.3° | 0.0° |
| C10 | C2 | C3 | C4 | 175.8° | 180.0° |
| C10 | C2 | C3 | C8 | 3.8° | 0.0° |
| C2 | C10 | N9 | C8 | 6.5° | 0.0° |
| C2 | C10 | N9 | O11 | 179.1° | 179.9° |
| C10 | C2 | C18 | C19 | 179.5° | 63.3° |
| C10 | C2 | C1 | H11C | 71.9° | 174.7° |
| C10 | C2 | C1 | H12C | 48.1° | 65.3° |
| C10 | C2 | C1 | H13C | 168.1° | 54.7° |
| C10 | C2 | C18 | H181 | 58.8° | 176.7° |
| C10 | C2 | C18 | H182 | 59.7° | 56.7° |
| C2 | C10 | N9 | H9 | 173.5° | 179.9° |
| C18 | C2 | C3 | C4 | 60.4° | 61.2° |
| C18 | C2 | C3 | C8 | 119.2° | 118.8° |
| C18 | C2 | C10 | N9 | 127.6° | 118.7° |
| C18 | C2 | C10 | O11 | 53.3° | 61.2° |
| C2 | C18 | C19 | H181 | 120.8° | 120.0° |
| C2 | C18 | C19 | H182 | 120.8° | 120.1° |
| C2 | C18 | C19 | C20 | 83.4° | 90.0° |
| C2 | C18 | C19 | C24 | 97.5° | 90.3° |
| C18 | C2 | C1 | H11C | 46.2° | 62.6° |
| C18 | C2 | C1 | H12C | 166.3° | 57.4° |
| C18 | C2 | C1 | H13C | 73.8° | 177.4° |
| C2 | C18 | H181 | H182 | 117.5° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C3 | C4 | C5 | C12 | 177.1° | 180.0° |
| C4 | C3 | C8 | C7 | 1.1° | 0.0° |
| C4 | C3 | C8 | N9 | 179.5° | 180.0° |
| C8 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C8 | C7 | C6 | 0.5° | 0.0° |
| C3 | C8 | C7 | N9 | 179.3° | 180.0° |
| C3 | C8 | N9 | C10 | 3.9° | 0.0° |
| C8 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C8 | C7 | H7 | 179.6° | 180.0° |
| C3 | C8 | N9 | H9 | 176.1° | 180.0° |
| C4 | C5 | C6 | C12 | 178.6° | 180.0° |
| C4 | C5 | C6 | C7 | 2.2° | 0.0° |
| C4 | C5 | C12 | C13 | 154.6° | 0.0° |
| C4 | C5 | C12 | C16 | 26.8° | 179.7° |
| C4 | C5 | C6 | H6 | 177.7° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.2° | 0.0° |
| C6 | C5 | C12 | C13 | 26.7° | 180.0° |
| C6 | C5 | C12 | C16 | 151.8° | 0.3° |
| C6 | C5 | C4 | H4 | 178.5° | 180.0° |
| C5 | C6 | C7 | H7 | 178.7° | 180.0° |
| C12 | C5 | C6 | C7 | 176.4° | 180.0° |
| C5 | C12 | C13 | C16 | 178.8° | 179.8° |
| C5 | C12 | C13 | N14 | 179.2° | 180.0° |
| C5 | C12 | C16 | N15 | 179.4° | 179.9° |
| C12 | C5 | C4 | H4 | 2.9° | 0.1° |
| C12 | C5 | C6 | H6 | 3.6° | 0.0° |
| C5 | C12 | C13 | H13 | 0.8° | 0.0° |
| C5 | C12 | C16 | H16 | 0.6° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | N9 | 179.7° | 180.0° |
| C7 | C8 | N9 | C10 | 176.7° | 180.0° |
| C8 | C7 | C6 | H6 | 178.7° | 180.0° |
| C7 | C8 | N9 | H9 | 3.3° | 0.0° |
| C8 | N9 | C10 | H9 | 180.0° | 180.0° |
| C8 | N9 | C10 | O11 | 174.4° | 180.0° |
| N9 | C8 | C7 | H7 | 0.3° | 0.0° |
| O11 | C10 | N9 | H9 | 5.5° | 0.0° |
| C12 | C13 | N14 | H13 | 180.0° | 180.0° |
| C12 | C13 | N14 | N15 | 0.1° | 0.0° |
| C13 | C12 | C16 | N15 | 0.6° | 0.4° |
| C13 | C12 | C16 | H16 | 179.4° | 179.7° |
| C16 | C12 | C13 | N14 | 0.4° | 0.2° |
| C12 | C16 | N15 | N14 | 0.6° | 0.4° |
| C12 | C16 | N15 | H16 | 180.0° | 179.9° |
| C12 | C16 | N15 | C17 | 179.8° | 179.9° |
| C16 | C12 | C13 | H13 | 179.5° | 179.8° |
| C13 | N14 | N15 | C16 | 0.3° | 0.2° |
| C13 | N14 | N15 | C17 | 180.0° | 180.0° |
| N14 | N15 | C16 | C17 | 179.6° | 179.8° |
| N15 | N14 | C13 | H13 | 179.9° | 180.0° |
| N14 | N15 | C16 | H16 | 179.4° | 179.7° |
| N14 | N15 | C17 | H171 | 0.0° | 90.0° |
| N14 | N15 | C17 | H172 | 120.0° | 150.0° |
| N14 | N15 | C17 | H173 | 120.0° | 30.0° |
| C16 | N15 | C17 | H171 | 179.6° | 89.7° |
| C16 | N15 | C17 | H172 | 59.6° | 30.3° |
| C16 | N15 | C17 | H173 | 60.4° | 150.3° |
| C17 | N15 | C16 | H16 | 0.2° | 0.0° |
| N15 | C17 | H171 | H172 | 120.0° | 120.1° |
| N15 | C17 | H171 | H173 | 120.0° | 120.0° |
| N15 | C17 | H172 | H173 | 120.0° | 120.0° |
| C18 | C19 | C20 | C24 | 179.1° | 179.7° |
| C18 | C19 | C20 | C21 | 179.5° | 180.0° |
| C18 | C19 | C24 | C23 | 179.7° | 179.7° |
| C19 | C18 | H181 | H182 | 117.5° | 120.0° |
| C18 | C19 | C20 | H20 | 0.5° | 0.0° |
| C18 | C19 | C24 | H24 | 0.3° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C20 | C19 | C24 | C23 | 1.1° | 0.5° |
| C20 | C19 | C18 | H181 | 155.8° | 30.0° |
| C20 | C19 | C18 | H182 | 37.4° | 150.0° |
| C20 | C19 | C24 | H24 | 178.9° | 179.8° |
| C19 | C20 | C21 | H21 | 179.6° | 180.0° |
| C24 | C19 | C20 | C21 | 1.3° | 0.3° |
| C19 | C24 | C23 | C22 | 0.1° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.7° |
| C24 | C19 | C18 | H181 | 23.3° | 149.7° |
| C24 | C19 | C18 | H182 | 141.7° | 29.8° |
| C24 | C19 | C20 | H20 | 178.7° | 179.7° |
| C19 | C24 | C23 | H23 | 180.0° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.7° | 0.0° |
| C20 | C21 | C22 | H22 | 179.3° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.9° | 0.2° |
| C22 | C21 | C20 | H20 | 179.6° | 180.0° |
| C21 | C22 | C23 | H23 | 179.1° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 180.0° | 179.8° |
| C23 | C22 | C21 | H21 | 179.3° | 180.0° |
| C24 | C23 | C22 | H22 | 179.1° | 179.8° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 1.3° | 0.0° |
| H171 | C17 | H172 | H173 | 120.0° | 119.9° |
| H20 | C20 | C21 | H21 | 0.4° | 0.0° |
| H24 | C24 | C23 | H23 | 0.0° | 0.0° |
| H21 | C21 | C22 | H22 | 0.7° | 0.0° |
| H22 | C22 | C23 | H23 | 0.9° | 0.0° |
