244
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C13 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | O9 | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | C11 | sing | 1.46Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O12 | sing | 1.36Å | 1.39Å | |
| O9 | C10 | sing | 1.35Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.41Å | Aromatic |
| C10 | C18 | sing | 1.48Å | 1.51Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C13 | C14 | sing | 1.47Å | 1.48Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | N17 | trip | 1.14Å | 1.16Å | |
| C18 | C19 | doub | 1.40Å | 1.44Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.44Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.39Å | 1.43Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.39Å | 1.43Å | Aromatic |
| C21 | O28 | sing | 1.36Å | 1.38Å | |
| C22 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.5° | 120.6° |
| C2 | C1 | H1 | 120.2° | 119.7° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | C13 | 119.5° | 119.9° |
| C6 | C1 | H1 | 120.2° | 119.6° |
| C1 | C6 | C5 | 120.3° | 120.1° |
| C1 | C6 | O12 | 119.3° | 119.9° |
| C3 | C2 | C13 | 120.3° | 120.0° |
| C2 | C3 | C4 | 121.0° | 119.4° |
| C2 | C3 | O9 | 130.6° | 133.1° |
| C2 | C13 | C14 | 112.4° | 109.5° |
| C2 | C13 | H131 | 111.1° | 109.5° |
| C2 | C13 | H132 | 111.1° | 109.5° |
| C4 | C3 | O9 | 108.4° | 107.5° |
| C3 | C4 | C5 | 118.6° | 120.2° |
| C3 | C4 | C11 | 107.8° | 105.8° |
| C3 | O9 | C10 | 106.8° | 110.8° |
| C5 | C4 | C11 | 133.5° | 134.1° |
| C4 | C5 | C6 | 120.3° | 119.6° |
| C4 | C5 | H5 | 119.7° | 120.2° |
| C4 | C11 | C10 | 103.4° | 106.1° |
| C4 | C11 | H11 | 128.4° | 127.0° |
| C6 | C5 | H5 | 120.0° | 120.2° |
| C5 | C6 | O12 | 120.4° | 119.9° |
| C6 | O12 | H12 | 119.2° | 106.8° |
| O9 | C10 | C11 | 113.6° | 109.9° |
| O9 | C10 | C18 | 121.1° | 125.0° |
| C11 | C10 | C18 | 125.3° | 125.1° |
| C10 | C11 | H11 | 128.2° | 126.9° |
| C10 | C18 | C19 | 118.9° | 120.0° |
| C10 | C18 | C23 | 121.6° | 120.1° |
| C14 | C13 | H131 | 111.1° | 109.5° |
| C14 | C13 | H132 | 111.1° | 109.4° |
| C13 | C14 | N17 | 177.2° | 180.0° |
| H131 | C13 | H132 | 99.2° | 109.4° |
| C19 | C18 | C23 | 119.5° | 119.8° |
| C18 | C19 | C20 | 120.5° | 119.9° |
| C18 | C19 | H19 | 120.2° | 120.1° |
| C18 | C23 | C22 | 120.0° | 119.9° |
| C18 | C23 | H23 | 120.4° | 120.1° |
| C20 | C19 | H19 | 119.3° | 120.1° |
| C19 | C20 | C21 | 119.2° | 120.1° |
| C19 | C20 | H20 | 120.5° | 120.0° |
| C21 | C20 | H20 | 120.3° | 120.0° |
| C20 | C21 | C22 | 121.1° | 120.2° |
| C20 | C21 | O28 | 119.2° | 119.9° |
| C22 | C21 | O28 | 119.7° | 119.9° |
| C21 | C22 | C23 | 119.8° | 120.1° |
| C21 | C22 | H22 | 120.3° | 119.9° |
| C21 | O28 | H28 | 119.2° | 106.8° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | H23 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | C13 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | O9 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.2° |
| C2 | C1 | C6 | O12 | 179.8° | 179.9° |
| C1 | C2 | C13 | C14 | 120.2° | 90.0° |
| C1 | C2 | C13 | H131 | 114.5° | 30.0° |
| C1 | C2 | C13 | H132 | 5.1° | 150.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C6 | C1 | C2 | C13 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.2° |
| C1 | C6 | C5 | O12 | 179.7° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C1 | C6 | O12 | H12 | 180.0° | 90.1° |
| H1 | C1 | C2 | C3 | 179.8° | 179.9° |
| H1 | C1 | C2 | C13 | 0.1° | 0.1° |
| H1 | C1 | C6 | C5 | 180.0° | 180.0° |
| H1 | C1 | C6 | O12 | 0.2° | 0.1° |
| C2 | C3 | C4 | O9 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | C11 | 179.9° | 179.8° |
| C2 | C3 | O9 | C10 | 179.9° | 179.9° |
| C3 | C2 | C13 | C14 | 60.1° | 90.0° |
| C3 | C2 | C13 | H131 | 65.2° | 150.0° |
| C3 | C2 | C13 | H132 | 174.6° | 30.0° |
| C13 | C2 | C3 | C4 | 180.0° | 180.0° |
| C13 | C2 | C3 | O9 | 0.2° | 0.1° |
| C2 | C13 | C14 | H131 | 125.3° | 120.0° |
| C2 | C13 | C14 | H132 | 125.3° | 120.0° |
| C2 | C13 | H131 | H132 | 117.0° | 120.0° |
| C2 | C13 | C14 | N17 | 33.1° | 122.0° |
| C3 | C4 | C5 | C11 | 179.7° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | O9 | C10 | 0.1° | 0.0° |
| C3 | C4 | C11 | C10 | 0.1° | 0.4° |
| C3 | C4 | C11 | H11 | 179.9° | 179.7° |
| O9 | C3 | C4 | C5 | 179.9° | 179.9° |
| O9 | C3 | C4 | C11 | 0.1° | 0.2° |
| C3 | O9 | C10 | C11 | 0.0° | 0.3° |
| C3 | O9 | C10 | C18 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O12 | 179.7° | 179.9° |
| C5 | C4 | C11 | C10 | 179.9° | 179.8° |
| C5 | C4 | C11 | H11 | 0.1° | 0.1° |
| C11 | C4 | C5 | C6 | 179.9° | 179.7° |
| C11 | C4 | C5 | H5 | 0.2° | 0.2° |
| C4 | C11 | C10 | O9 | 0.0° | 0.4° |
| C4 | C11 | C10 | H11 | 180.0° | 179.9° |
| C4 | C11 | C10 | C18 | 179.8° | 179.9° |
| C5 | C6 | O12 | H12 | 0.3° | 90.0° |
| H5 | C5 | C6 | O12 | 0.3° | 0.0° |
| O9 | C10 | C11 | C18 | 179.9° | 179.7° |
| O9 | C10 | C11 | H11 | 180.0° | 179.6° |
| O9 | C10 | C18 | C19 | 9.7° | 180.0° |
| O9 | C10 | C18 | C23 | 170.1° | 0.1° |
| C11 | C10 | C18 | C19 | 170.4° | 0.3° |
| C11 | C10 | C18 | C23 | 9.8° | 179.7° |
| C18 | C10 | C11 | H11 | 0.2° | 0.1° |
| C10 | C18 | C19 | C23 | 179.9° | 180.0° |
| C10 | C18 | C19 | C20 | 180.0° | 179.8° |
| C10 | C18 | C19 | H19 | 0.0° | 0.0° |
| C10 | C18 | C23 | C22 | 180.0° | 180.0° |
| C10 | C18 | C23 | H23 | 0.0° | 0.0° |
| C14 | C13 | H131 | H132 | 117.0° | 119.9° |
| H131 | C13 | C14 | N17 | 92.2° | 2.0° |
| H132 | C13 | C14 | N17 | 158.3° | 118.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 0.0° | 0.4° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C19 | C18 | C23 | C22 | 0.1° | 0.0° |
| C19 | C18 | C23 | H23 | 179.9° | 180.0° |
| C23 | C18 | C19 | C20 | 0.1° | 0.2° |
| C23 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C23 | C22 | C21 | 0.1° | 0.1° |
| C18 | C23 | C22 | H23 | 180.0° | 180.0° |
| C18 | C23 | C22 | H22 | 179.9° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.6° |
| C19 | C20 | C21 | C22 | 0.0° | 0.4° |
| C19 | C20 | C21 | O28 | 179.9° | 179.8° |
| H19 | C19 | C20 | C21 | 180.0° | 179.8° |
| H19 | C19 | C20 | H20 | 0.0° | 0.2° |
| C20 | C21 | C22 | O28 | 180.0° | 179.8° |
| C20 | C21 | C22 | C23 | 0.0° | 0.2° |
| C20 | C21 | C22 | H22 | 180.0° | 179.7° |
| C20 | C21 | O28 | H28 | 180.0° | 90.3° |
| H20 | C20 | C21 | C22 | 180.0° | 180.0° |
| H20 | C20 | C21 | O28 | 0.0° | 0.2° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C22 | C21 | O28 | H28 | 0.0° | 89.9° |
| O28 | C21 | C22 | C23 | 180.0° | 180.0° |
| O28 | C21 | C22 | H22 | 0.0° | 0.1° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
