0XE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.50Å | |
| C8 | C7 | doub | 1.36Å | 1.43Å | |
| C8 | C9 | sing | 1.42Å | 1.41Å | |
| C7 | O12 | sing | 1.34Å | 1.42Å | |
| O9 | C9 | doub | 1.22Å | 1.30Å | |
| C9 | C10 | sing | 1.47Å | 1.47Å | |
| O12 | C11 | sing | 1.35Å | 1.34Å | |
| C10 | C11 | sing | 1.41Å | 1.49Å | Aromatic |
| C10 | C17 | doub | 1.40Å | 1.45Å | Aromatic |
| C11 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| O17 | C17 | sing | 1.36Å | 1.36Å | |
| C17 | C16 | sing | 1.39Å | 1.47Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.51Å | Aromatic |
| C16 | O16 | sing | 1.36Å | 1.39Å | |
| C15 | O18 | sing | 1.36Å | 1.36Å | |
| O24 | C23 | doub | 1.21Å | 1.25Å | |
| C23 | O23 | sing | 1.34Å | 1.25Å | |
| C23 | C22 | sing | 1.51Å | 1.49Å | |
| O18 | C18 | sing | 1.43Å | 1.44Å | |
| O22 | C22 | sing | 1.43Å | 1.44Å | |
| O22 | C18 | sing | 1.43Å | 1.44Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.56Å | |
| C21 | O21 | sing | 1.43Å | 1.41Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | O19 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | O20 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| O17 | H8 | sing | 0.97Å | 0.95Å | |
| O16 | H9 | sing | 0.97Å | 0.95Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| O23 | H13 | sing | 0.97Å | 0.95Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| O19 | H15 | sing | 0.97Å | 0.95Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| O20 | H17 | sing | 0.97Å | 0.95Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| O21 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 121.3° | 120.2° |
| C3 | C2 | C1 | 121.7° | 120.3° |
| C3 | C2 | H2 | 119.1° | 119.8° |
| C2 | C3 | H3 | 119.3° | 119.9° |
| C3 | C4 | C5 | 117.5° | 119.8° |
| C4 | C3 | H3 | 119.3° | 119.9° |
| C3 | C4 | H4 | 121.2° | 120.1° |
| C2 | C1 | C6 | 117.5° | 120.2° |
| C2 | C1 | H1 | 121.2° | 119.9° |
| C1 | C2 | H2 | 119.2° | 119.9° |
| C4 | C5 | C6 | 119.7° | 119.7° |
| C4 | C5 | C7 | 125.5° | 120.1° |
| C5 | C4 | H4 | 121.2° | 120.1° |
| C1 | C6 | C5 | 122.0° | 119.9° |
| C6 | C1 | H1 | 121.2° | 119.9° |
| C1 | C6 | H5 | 119.0° | 120.1° |
| C6 | C5 | C7 | 114.1° | 120.2° |
| C5 | C6 | H5 | 119.0° | 120.1° |
| C5 | C7 | C8 | 121.3° | 118.7° |
| C5 | C7 | O12 | 112.6° | 118.8° |
| C7 | C8 | C9 | 118.3° | 119.5° |
| C8 | C7 | O12 | 125.6° | 122.5° |
| C7 | C8 | H6 | 120.8° | 120.2° |
| C8 | C9 | O9 | 126.6° | 121.3° |
| C8 | C9 | C10 | 115.2° | 117.4° |
| C9 | C8 | H6 | 120.9° | 120.2° |
| C7 | O12 | C11 | 119.6° | 122.3° |
| O9 | C9 | C10 | 118.2° | 121.3° |
| C9 | C10 | C11 | 124.5° | 118.5° |
| C9 | C10 | C17 | 116.3° | 121.3° |
| O12 | C11 | C10 | 116.8° | 119.7° |
| O12 | C11 | C14 | 120.2° | 120.8° |
| C11 | C10 | C17 | 119.1° | 120.2° |
| C10 | C11 | C14 | 122.9° | 119.5° |
| C10 | C17 | O17 | 113.6° | 120.3° |
| C10 | C17 | C16 | 118.4° | 119.5° |
| C11 | C14 | C15 | 118.7° | 120.0° |
| C11 | C14 | H10 | 120.6° | 120.0° |
| O17 | C17 | C16 | 127.6° | 120.3° |
| C17 | O17 | H8 | 109.5° | 114.1° |
| C17 | C16 | C15 | 117.6° | 120.1° |
| C17 | C16 | O16 | 123.7° | 120.0° |
| C14 | C15 | C16 | 123.0° | 120.6° |
| C14 | C15 | O18 | 118.6° | 119.7° |
| C15 | C14 | H10 | 120.7° | 120.0° |
| C15 | C16 | O16 | 118.7° | 119.9° |
| C16 | C15 | O18 | 118.3° | 119.7° |
| C16 | O16 | H9 | 109.5° | 114.0° |
| C15 | O18 | C18 | 125.4° | 117.0° |
| O24 | C23 | O23 | 124.3° | 120.0° |
| O24 | C23 | C22 | 116.7° | 120.0° |
| O23 | C23 | C22 | 119.0° | 120.0° |
| C23 | O23 | H13 | 109.5° | 117.0° |
| C23 | C22 | O22 | 106.1° | 109.5° |
| C23 | C22 | C21 | 114.3° | 109.5° |
| C23 | C22 | H12 | 108.5° | 109.5° |
| O18 | C18 | O22 | 104.8° | 109.5° |
| O18 | C18 | C19 | 113.6° | 109.4° |
| O18 | C18 | H11 | 108.7° | 109.5° |
| C22 | O22 | C18 | 110.7° | 114.1° |
| O22 | C22 | C21 | 110.8° | 109.4° |
| O22 | C22 | H12 | 109.2° | 109.5° |
| O22 | C18 | C19 | 113.5° | 109.4° |
| O22 | C18 | H11 | 108.8° | 109.5° |
| C22 | C21 | O21 | 110.4° | 109.5° |
| C22 | C21 | C20 | 111.8° | 109.1° |
| C21 | C22 | H12 | 107.9° | 109.5° |
| C22 | C21 | H18 | 108.6° | 109.5° |
| C18 | C19 | O19 | 114.2° | 109.5° |
| C18 | C19 | C20 | 115.7° | 109.1° |
| C19 | C18 | H11 | 107.2° | 109.5° |
| C18 | C19 | H14 | 107.4° | 109.5° |
| O21 | C21 | C20 | 106.9° | 109.5° |
| O21 | C21 | H18 | 110.4° | 109.6° |
| C21 | O21 | H19 | 109.5° | 114.0° |
| C21 | C20 | C19 | 110.5° | 109.1° |
| C21 | C20 | O20 | 113.0° | 109.5° |
| C21 | C20 | H16 | 107.4° | 109.6° |
| C20 | C21 | H18 | 108.7° | 109.6° |
| O19 | C19 | C20 | 102.5° | 109.6° |
| O19 | C19 | H14 | 109.0° | 109.5° |
| C19 | O19 | H15 | 109.5° | 114.0° |
| C19 | C20 | O20 | 109.8° | 109.5° |
| C20 | C19 | H14 | 107.8° | 109.6° |
| C19 | C20 | H16 | 107.5° | 109.5° |
| O20 | C20 | H16 | 108.5° | 109.6° |
| C20 | O20 | H17 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.1° |
| C3 | C2 | C1 | C6 | 0.9° | 0.0° |
| C3 | C2 | C1 | H1 | 179.1° | 179.8° |
| C2 | C3 | C4 | H4 | 178.6° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 3.8° | 0.1° |
| C3 | C4 | C5 | C7 | 174.1° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 3.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | H5 | 176.6° | 179.8° |
| C4 | C5 | C6 | C1 | 5.0° | 0.0° |
| C4 | C5 | C6 | C7 | 171.4° | 180.0° |
| C4 | C5 | C7 | C8 | 22.1° | 179.7° |
| C4 | C5 | C7 | O12 | 165.9° | 0.0° |
| C5 | C4 | C3 | H3 | 178.7° | 180.0° |
| C4 | C5 | C6 | H5 | 175.1° | 179.8° |
| C1 | C6 | C5 | H5 | 180.0° | 179.8° |
| C1 | C6 | C5 | C7 | 176.3° | 180.0° |
| C6 | C1 | C2 | H2 | 179.1° | 180.0° |
| C6 | C5 | C7 | C8 | 148.7° | 0.3° |
| C6 | C5 | C7 | O12 | 23.3° | 180.0° |
| C5 | C6 | C1 | H1 | 176.6° | 179.8° |
| C6 | C5 | C4 | H4 | 176.2° | 180.0° |
| C5 | C7 | C8 | O12 | 170.9° | 179.7° |
| C5 | C7 | C8 | C9 | 171.5° | 180.0° |
| C5 | C7 | O12 | C11 | 173.3° | 180.0° |
| C7 | C5 | C4 | H4 | 5.9° | 0.0° |
| C7 | C5 | C6 | H5 | 3.7° | 0.2° |
| C5 | C7 | C8 | H6 | 8.5° | 0.1° |
| C7 | C8 | C9 | H6 | 180.0° | 179.9° |
| C7 | C8 | C9 | O9 | 176.4° | 179.9° |
| C7 | C8 | C9 | C10 | 1.6° | 0.1° |
| C8 | C7 | O12 | C11 | 1.7° | 0.2° |
| C9 | C8 | C7 | O12 | 0.6° | 0.3° |
| C8 | C9 | O9 | C10 | 178.0° | 179.8° |
| C8 | C9 | C10 | C11 | 2.9° | 0.2° |
| C8 | C9 | C10 | C17 | 179.8° | 180.0° |
| C7 | O12 | C11 | C10 | 0.5° | 0.0° |
| C7 | O12 | C11 | C14 | 176.3° | 180.0° |
| O12 | C7 | C8 | H6 | 179.4° | 179.8° |
| O9 | C9 | C10 | C11 | 175.3° | 179.7° |
| O9 | C9 | C10 | C17 | 1.9° | 0.2° |
| O9 | C9 | C8 | H6 | 3.6° | 0.1° |
| C9 | C10 | C11 | O12 | 1.9° | 0.2° |
| C9 | C10 | C11 | C17 | 177.2° | 179.8° |
| C9 | C10 | C11 | C14 | 178.6° | 179.8° |
| C9 | C10 | C17 | O17 | 4.2° | 0.1° |
| C9 | C10 | C17 | C16 | 177.8° | 180.0° |
| C10 | C9 | C8 | H6 | 178.4° | 180.0° |
| O12 | C11 | C10 | C14 | 176.7° | 180.0° |
| O12 | C11 | C10 | C17 | 179.0° | 179.9° |
| O12 | C11 | C14 | C15 | 178.9° | 179.5° |
| O12 | C11 | C14 | H10 | 1.1° | 0.1° |
| C11 | C10 | C17 | O17 | 178.4° | 179.7° |
| C11 | C10 | C17 | C16 | 4.8° | 0.2° |
| C10 | C11 | C14 | C15 | 2.3° | 0.5° |
| C10 | C11 | C14 | H10 | 177.7° | 179.9° |
| C17 | C10 | C11 | C14 | 4.3° | 0.1° |
| C10 | C17 | O17 | C16 | 172.9° | 179.9° |
| C10 | C17 | C16 | C15 | 3.6° | 0.0° |
| C10 | C17 | C16 | O16 | 175.9° | 180.0° |
| C10 | C17 | O17 | H8 | 5.6° | 89.9° |
| C11 | C14 | C15 | H10 | 180.0° | 179.6° |
| C11 | C14 | C15 | C16 | 1.1° | 0.7° |
| C11 | C14 | C15 | O18 | 179.3° | 179.7° |
| O17 | C17 | C16 | C15 | 176.2° | 179.9° |
| O17 | C17 | C16 | O16 | 3.3° | 0.0° |
| C17 | C16 | C15 | C14 | 1.8° | 0.4° |
| C17 | C16 | C15 | O16 | 179.5° | 179.9° |
| C17 | C16 | C15 | O18 | 180.0° | 180.0° |
| C16 | C17 | O17 | H8 | 178.5° | 90.0° |
| C17 | C16 | O16 | H9 | 180.0° | 90.0° |
| C14 | C15 | C16 | O18 | 178.2° | 179.6° |
| C14 | C15 | C16 | O16 | 177.7° | 179.5° |
| C14 | C15 | O18 | C18 | 133.9° | 0.4° |
| C16 | C15 | O18 | C18 | 47.8° | 180.0° |
| C15 | C16 | O16 | H9 | 0.5° | 89.9° |
| C16 | C15 | C14 | H10 | 178.9° | 179.7° |
| O16 | C16 | C15 | O18 | 0.5° | 0.1° |
| C15 | O18 | C18 | O22 | 91.8° | 65.0° |
| C15 | O18 | C18 | C19 | 143.8° | 175.0° |
| O18 | C15 | C14 | H10 | 0.6° | 0.1° |
| C15 | O18 | C18 | H11 | 24.5° | 55.1° |
| O24 | C23 | O23 | C22 | 178.9° | 180.0° |
| O24 | C23 | C22 | O22 | 10.2° | 5.0° |
| O24 | C23 | C22 | C21 | 112.2° | 114.9° |
| O24 | C23 | C22 | H12 | 127.4° | 125.0° |
| O24 | C23 | O23 | H13 | 0.0° | 0.0° |
| O23 | C23 | C22 | O22 | 168.7° | 175.0° |
| O23 | C23 | C22 | C21 | 68.8° | 65.1° |
| O23 | C23 | C22 | H12 | 51.6° | 55.0° |
| C23 | C22 | O22 | C21 | 124.6° | 120.0° |
| C23 | C22 | O22 | H12 | 116.7° | 120.1° |
| C23 | C22 | O22 | C18 | 170.8° | 178.9° |
| C23 | C22 | C21 | H12 | 120.7° | 120.1° |
| C23 | C22 | C21 | O21 | 60.5° | 62.5° |
| C23 | C22 | C21 | C20 | 179.4° | 177.6° |
| C22 | C23 | O23 | H13 | 178.9° | 180.0° |
| C23 | C22 | C21 | H18 | 60.7° | 57.6° |
| O18 | C18 | O22 | C22 | 179.7° | 178.9° |
| O18 | C18 | O22 | C19 | 124.5° | 120.0° |
| O18 | C18 | O22 | H11 | 116.1° | 120.0° |
| O18 | C18 | C19 | H11 | 120.2° | 120.0° |
| O18 | C18 | C19 | O19 | 78.7° | 62.5° |
| O18 | C18 | C19 | C20 | 162.7° | 177.6° |
| O18 | C18 | C19 | H14 | 42.3° | 57.7° |
| O22 | C22 | C21 | H12 | 119.5° | 120.0° |
| C22 | O22 | C18 | C19 | 55.2° | 61.2° |
| O22 | C22 | C21 | O21 | 179.7° | 177.5° |
| O22 | C22 | C21 | C20 | 60.8° | 57.6° |
| C22 | O22 | C18 | H11 | 64.2° | 58.8° |
| O22 | C22 | C21 | H18 | 59.1° | 62.3° |
| C18 | O22 | C22 | C21 | 64.6° | 61.2° |
| O22 | C18 | C19 | H11 | 120.2° | 120.0° |
| O22 | C18 | C19 | O19 | 161.7° | 177.5° |
| O22 | C18 | C19 | C20 | 43.1° | 57.6° |
| C18 | O22 | C22 | H12 | 54.1° | 58.8° |
| O22 | C18 | C19 | H14 | 77.3° | 62.3° |
| C22 | C21 | O21 | C20 | 121.9° | 119.6° |
| C22 | C21 | O21 | H18 | 120.1° | 120.1° |
| C22 | C21 | C20 | H18 | 119.9° | 119.9° |
| C22 | C21 | C20 | C19 | 46.3° | 57.0° |
| C22 | C21 | C20 | O20 | 169.7° | 176.8° |
| C22 | C21 | C20 | H16 | 70.6° | 62.9° |
| C22 | C21 | O21 | H19 | 180.0° | 60.0° |
| C18 | C19 | C20 | C21 | 38.1° | 57.0° |
| C18 | C19 | O19 | C20 | 125.9° | 119.7° |
| C18 | C19 | O19 | H14 | 120.1° | 120.1° |
| C18 | C19 | C20 | H14 | 120.1° | 119.9° |
| C18 | C19 | C20 | O20 | 163.4° | 176.8° |
| C18 | C19 | O19 | H15 | 180.0° | 60.0° |
| C18 | C19 | C20 | H16 | 78.8° | 63.0° |
| O21 | C21 | C20 | H18 | 119.1° | 120.2° |
| O21 | C21 | C20 | C19 | 167.2° | 176.9° |
| O21 | C21 | C20 | O20 | 69.3° | 63.3° |
| O21 | C21 | C22 | H12 | 60.2° | 57.5° |
| O21 | C21 | C20 | H16 | 50.3° | 56.9° |
| C21 | C20 | C19 | O19 | 163.0° | 176.9° |
| C21 | C20 | C19 | O20 | 125.3° | 119.8° |
| C21 | C20 | C19 | H16 | 116.9° | 120.0° |
| C21 | C20 | O20 | H16 | 119.0° | 120.3° |
| C20 | C21 | C22 | H12 | 58.7° | 62.3° |
| C21 | C20 | C19 | H14 | 82.0° | 62.9° |
| C21 | C20 | O20 | H17 | 180.0° | 179.6° |
| C20 | C21 | O21 | H19 | 58.2° | 179.7° |
| O19 | C19 | C20 | H14 | 114.9° | 120.2° |
| O19 | C19 | C20 | O20 | 71.7° | 63.3° |
| O19 | C19 | C18 | H11 | 41.5° | 57.5° |
| O19 | C19 | C20 | H16 | 46.2° | 56.9° |
| C19 | C20 | O20 | H16 | 117.2° | 120.2° |
| C20 | C19 | C18 | H11 | 77.2° | 62.4° |
| C20 | C19 | O19 | H15 | 54.1° | 179.7° |
| C19 | C20 | O20 | H17 | 56.1° | 60.1° |
| C19 | C20 | C21 | H18 | 73.6° | 62.9° |
| O20 | C20 | C19 | H14 | 43.2° | 56.9° |
| O20 | C20 | C21 | H18 | 49.8° | 56.9° |
| H1 | C1 | C2 | H2 | 0.9° | 0.2° |
| H1 | C1 | C6 | H5 | 3.3° | 0.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H3 | C3 | C4 | H4 | 1.3° | 0.1° |
| H11 | C18 | C19 | H14 | 162.5° | 177.6° |
| H12 | C22 | C21 | H18 | 178.6° | 177.7° |
| H14 | C19 | O19 | H15 | 59.9° | 60.1° |
| H14 | C19 | C20 | H16 | 161.1° | 177.1° |
| H16 | C20 | O20 | H17 | 61.1° | 60.1° |
| H16 | C20 | C21 | H18 | 169.4° | 177.2° |
| H18 | C21 | O21 | H19 | 59.8° | 60.1° |
