8O8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | sing | 1.55Å | 1.55Å | |
| C20 | N2 | sing | 1.48Å | 1.47Å | |
| C1 | N | sing | 1.46Å | 1.47Å | |
| C19 | C18 | sing | 1.55Å | 1.55Å | |
| N2 | C21 | sing | 1.47Å | 1.47Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| N | C11 | sing | 1.35Å | 1.34Å | |
| C18 | C21 | sing | 1.54Å | 1.56Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| O | C11 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.48Å | 1.51Å | |
| C17 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C7 | C6 | 124.1° | 119.9° |
| C7 | N1 | C8 | 117.4° | 122.8° |
| N1 | C7 | H5 | 118.0° | 120.0° |
| C7 | C6 | C5 | 123.5° | 122.1° |
| C7 | C6 | C10 | 117.4° | 118.6° |
| C6 | C7 | H5 | 117.9° | 120.1° |
| C6 | C5 | C4 | 120.3° | 119.5° |
| C5 | C6 | C10 | 119.1° | 119.3° |
| C6 | C5 | H4 | 119.9° | 120.2° |
| C5 | C4 | C3 | 120.5° | 121.1° |
| C5 | C4 | H3 | 119.7° | 119.5° |
| C4 | C5 | H4 | 119.8° | 120.2° |
| N1 | C8 | C9 | 124.3° | 121.8° |
| N1 | C8 | H6 | 117.9° | 119.1° |
| C6 | C10 | C9 | 117.5° | 118.2° |
| C6 | C10 | C2 | 119.3° | 119.6° |
| C4 | C3 | C2 | 121.8° | 121.0° |
| C3 | C4 | H3 | 119.7° | 119.4° |
| C4 | C3 | H24 | 119.1° | 119.5° |
| C8 | C9 | C10 | 119.3° | 118.7° |
| C9 | C8 | H6 | 117.9° | 119.1° |
| C8 | C9 | H7 | 120.3° | 120.6° |
| C9 | C10 | C2 | 123.3° | 122.2° |
| C10 | C9 | H7 | 120.3° | 120.7° |
| C10 | C2 | C3 | 118.9° | 119.5° |
| C10 | C2 | C1 | 118.9° | 120.2° |
| C3 | C2 | C1 | 122.1° | 120.3° |
| C2 | C3 | H24 | 119.1° | 119.5° |
| C2 | C1 | N | 116.4° | 109.5° |
| C2 | C1 | H1 | 107.7° | 109.4° |
| C2 | C1 | H2 | 107.7° | 109.5° |
| C19 | C20 | N2 | 105.4° | 104.8° |
| C20 | C19 | C18 | 105.4° | 101.6° |
| C20 | C19 | H12 | 110.5° | 111.0° |
| C20 | C19 | H13 | 110.5° | 111.1° |
| C19 | C20 | H18 | 110.5° | 110.4° |
| C19 | C20 | H19 | 110.5° | 110.4° |
| C20 | N2 | C21 | 108.0° | 108.5° |
| C20 | N2 | H16 | 109.8° | 111.0° |
| N2 | C20 | H18 | 110.5° | 110.4° |
| N2 | C20 | H19 | 110.5° | 110.3° |
| C1 | N | C | 116.2° | 120.0° |
| C1 | N | C11 | 118.1° | 120.0° |
| N | C1 | H1 | 107.7° | 109.5° |
| N | C1 | H2 | 107.7° | 109.5° |
| C19 | C18 | C21 | 103.7° | 103.0° |
| C19 | C18 | C17 | 114.8° | 110.7° |
| C19 | C18 | H11 | 109.4° | 110.8° |
| C18 | C19 | H12 | 110.5° | 111.0° |
| C18 | C19 | H13 | 110.5° | 111.0° |
| N2 | C21 | C18 | 108.7° | 107.3° |
| N2 | C21 | H14 | 109.7° | 109.8° |
| N2 | C21 | H15 | 109.7° | 110.0° |
| C21 | N2 | H16 | 109.8° | 111.0° |
| C | N | C11 | 125.4° | 120.0° |
| N | C | H21 | 109.5° | 109.4° |
| N | C | H22 | 109.5° | 109.5° |
| N | C | H23 | 109.5° | 109.4° |
| N | C11 | O | 122.2° | 120.0° |
| N | C11 | C12 | 119.0° | 120.0° |
| C21 | C18 | C17 | 109.8° | 110.7° |
| C21 | C18 | H11 | 109.2° | 110.7° |
| C18 | C21 | H14 | 109.7° | 109.9° |
| C18 | C21 | H15 | 109.7° | 109.9° |
| C18 | C17 | C12 | 120.1° | 120.1° |
| C18 | C17 | C16 | 120.9° | 120.1° |
| C17 | C18 | H11 | 109.8° | 110.6° |
| O | C11 | C12 | 118.8° | 120.0° |
| C11 | C12 | C17 | 121.7° | 120.1° |
| C11 | C12 | C13 | 118.6° | 120.1° |
| C12 | C17 | C16 | 119.0° | 119.8° |
| C17 | C12 | C13 | 119.6° | 119.7° |
| C17 | C16 | C15 | 120.8° | 120.2° |
| C17 | C16 | H20 | 119.6° | 119.9° |
| C12 | C13 | C14 | 120.2° | 119.8° |
| C12 | C13 | H8 | 119.9° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.3° |
| C16 | C15 | H10 | 119.9° | 119.9° |
| C15 | C16 | H20 | 119.6° | 119.9° |
| C13 | C14 | C15 | 120.2° | 120.2° |
| C14 | C13 | H8 | 119.9° | 120.1° |
| C13 | C14 | H9 | 119.9° | 119.9° |
| C15 | C14 | H9 | 119.9° | 119.9° |
| C14 | C15 | H10 | 119.9° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H12 | C19 | H13 | 109.5° | 110.8° |
| H14 | C21 | H15 | 109.4° | 109.8° |
| H18 | C20 | H19 | 109.5° | 110.4° |
| H21 | C | H22 | 109.4° | 109.5° |
| H21 | C | H23 | 109.5° | 109.5° |
| H22 | C | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C6 | H5 | 180.0° | 180.0° |
| N1 | C7 | C6 | C5 | 179.2° | 180.0° |
| N1 | C7 | C6 | C10 | 0.3° | 0.3° |
| C7 | N1 | C8 | C9 | 0.5° | 0.3° |
| C7 | N1 | C8 | H6 | 179.5° | 179.7° |
| C7 | C6 | C5 | C10 | 179.0° | 179.7° |
| C7 | C6 | C5 | C4 | 178.5° | 180.0° |
| C6 | C7 | N1 | C8 | 0.2° | 0.0° |
| C7 | C6 | C10 | C9 | 0.5° | 0.3° |
| C7 | C6 | C10 | C2 | 178.9° | 179.7° |
| C7 | C6 | C5 | H4 | 1.5° | 0.4° |
| C6 | C5 | C4 | H4 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C5 | C6 | C10 | C9 | 179.5° | 180.0° |
| C5 | C6 | C10 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | H3 | 179.9° | 179.7° |
| C5 | C6 | C7 | H5 | 0.8° | 0.1° |
| C4 | C5 | C6 | C10 | 0.4° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C5 | C4 | C3 | H24 | 179.4° | 180.0° |
| N1 | C8 | C9 | H6 | 180.0° | 179.9° |
| N1 | C8 | C9 | C10 | 0.3° | 0.3° |
| C8 | N1 | C7 | H5 | 179.8° | 179.9° |
| N1 | C8 | C9 | H7 | 179.8° | 180.0° |
| C6 | C10 | C9 | C8 | 0.2° | 0.0° |
| C6 | C10 | C9 | C2 | 179.4° | 180.0° |
| C6 | C10 | C2 | C3 | 0.5° | 0.3° |
| C6 | C10 | C2 | C1 | 177.6° | 180.0° |
| C10 | C6 | C5 | H4 | 179.5° | 180.0° |
| C10 | C6 | C7 | H5 | 179.7° | 179.8° |
| C6 | C10 | C9 | H7 | 179.8° | 179.7° |
| C4 | C3 | C2 | C10 | 0.9° | 0.3° |
| C4 | C3 | C2 | H24 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 177.2° | 180.0° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C8 | C9 | C10 | H7 | 180.0° | 179.7° |
| C8 | C9 | C10 | C2 | 179.1° | 179.9° |
| C9 | C10 | C2 | C3 | 178.8° | 179.7° |
| C9 | C10 | C2 | C1 | 3.1° | 0.1° |
| C10 | C9 | C8 | H6 | 179.7° | 179.8° |
| C10 | C2 | C3 | C1 | 178.1° | 179.7° |
| C10 | C2 | C1 | N | 179.7° | 88.4° |
| C10 | C2 | C1 | H1 | 58.7° | 151.6° |
| C10 | C2 | C1 | H2 | 59.3° | 31.6° |
| C2 | C10 | C9 | H7 | 0.9° | 0.3° |
| C10 | C2 | C3 | H24 | 179.1° | 179.7° |
| C3 | C2 | C1 | N | 1.6° | 91.9° |
| C3 | C2 | C1 | H1 | 119.4° | 28.0° |
| C3 | C2 | C1 | H2 | 122.6° | 148.0° |
| C2 | C3 | C4 | H3 | 179.4° | 180.0° |
| C2 | C1 | N | H1 | 121.0° | 120.0° |
| C2 | C1 | N | H2 | 121.0° | 120.1° |
| C2 | C1 | N | C | 84.7° | 82.3° |
| C2 | C1 | N | C11 | 101.3° | 97.7° |
| C2 | C1 | H1 | H2 | 116.8° | 120.0° |
| C1 | C2 | C3 | H24 | 2.8° | 0.1° |
| C19 | C20 | N2 | H18 | 119.4° | 118.9° |
| C19 | C20 | N2 | H19 | 119.3° | 118.8° |
| C20 | C19 | C18 | H12 | 119.4° | 118.1° |
| C20 | C19 | C18 | H13 | 119.4° | 118.2° |
| C19 | C20 | N2 | C21 | 28.5° | 24.1° |
| C20 | C19 | C18 | C21 | 19.2° | 35.6° |
| C20 | C19 | C18 | C17 | 139.0° | 154.1° |
| C20 | C19 | C18 | H11 | 97.1° | 82.8° |
| C20 | C19 | H12 | H13 | 121.9° | 123.9° |
| C19 | C20 | N2 | H16 | 148.3° | 146.3° |
| C19 | C20 | H18 | H19 | 121.9° | 122.4° |
| N2 | C20 | C19 | C18 | 29.7° | 37.1° |
| C20 | N2 | C21 | H16 | 119.8° | 122.2° |
| C20 | N2 | C21 | C18 | 16.4° | 1.0° |
| N2 | C20 | C19 | H12 | 89.7° | 155.2° |
| N2 | C20 | C19 | H13 | 149.0° | 81.0° |
| C20 | N2 | C21 | H14 | 103.5° | 120.5° |
| C20 | N2 | C21 | H15 | 136.3° | 118.5° |
| N2 | C20 | H18 | H19 | 121.9° | 122.3° |
| C1 | N | C | C11 | 173.5° | 180.0° |
| C1 | N | C11 | O | 14.2° | 4.9° |
| C1 | N | C11 | C12 | 166.7° | 175.2° |
| N | C1 | H1 | H2 | 116.8° | 120.0° |
| C1 | N | C | H21 | 180.0° | 95.1° |
| C1 | N | C | H22 | 60.0° | 144.9° |
| C1 | N | C | H23 | 60.0° | 24.8° |
| C19 | C18 | C21 | N2 | 2.5° | 22.2° |
| C19 | C18 | C21 | C17 | 123.1° | 118.4° |
| C19 | C18 | C21 | H11 | 116.5° | 118.5° |
| C19 | C18 | C17 | H11 | 123.7° | 123.2° |
| C19 | C18 | C17 | C12 | 80.9° | 129.9° |
| C19 | C18 | C17 | C16 | 99.9° | 49.9° |
| C18 | C19 | H12 | H13 | 121.9° | 123.8° |
| C19 | C18 | C21 | H14 | 122.4° | 97.1° |
| C19 | C18 | C21 | H15 | 117.4° | 141.9° |
| C18 | C19 | C20 | H18 | 89.7° | 81.8° |
| C18 | C19 | C20 | H19 | 149.0° | 155.8° |
| N2 | C21 | C18 | H14 | 119.9° | 119.4° |
| N2 | C21 | C18 | H15 | 119.9° | 119.6° |
| N2 | C21 | C18 | C17 | 125.6° | 140.6° |
| N2 | C21 | C18 | H11 | 114.0° | 96.3° |
| N2 | C21 | H14 | H15 | 120.4° | 121.2° |
| C21 | N2 | C20 | H18 | 90.9° | 94.7° |
| C21 | N2 | C20 | H19 | 147.9° | 142.9° |
| C | N | C11 | O | 172.4° | 175.1° |
| C | N | C11 | C12 | 6.7° | 4.8° |
| C | N | C1 | H1 | 36.3° | 37.7° |
| C | N | C1 | H2 | 154.3° | 157.7° |
| N | C | H21 | H22 | 120.0° | 120.0° |
| N | C | H21 | H23 | 120.0° | 119.9° |
| N | C | H22 | H23 | 120.0° | 120.0° |
| N | C11 | O | C12 | 179.1° | 179.9° |
| N | C11 | C12 | C17 | 117.2° | 117.1° |
| N | C11 | C12 | C13 | 67.2° | 63.1° |
| C11 | N | C1 | H1 | 137.7° | 142.3° |
| C11 | N | C1 | H2 | 19.7° | 22.4° |
| C11 | N | C | H21 | 6.5° | 84.9° |
| C11 | N | C | H22 | 126.5° | 35.1° |
| C11 | N | C | H23 | 113.5° | 155.2° |
| C21 | C18 | C17 | H11 | 120.0° | 123.1° |
| C21 | C18 | C17 | C12 | 162.8° | 116.5° |
| C21 | C18 | C17 | C16 | 16.4° | 63.7° |
| C21 | C18 | C19 | H12 | 100.1° | 153.7° |
| C21 | C18 | C19 | H13 | 138.6° | 82.5° |
| C18 | C21 | H14 | H15 | 120.4° | 121.1° |
| C18 | C21 | N2 | H16 | 136.1° | 123.2° |
| C18 | C17 | C12 | C11 | 3.9° | 0.0° |
| C18 | C17 | C12 | C16 | 179.2° | 179.8° |
| C18 | C17 | C12 | C13 | 179.5° | 179.8° |
| C18 | C17 | C16 | C15 | 179.3° | 179.7° |
| C17 | C18 | C19 | H12 | 19.6° | 87.8° |
| C17 | C18 | C19 | H13 | 101.6° | 35.9° |
| C17 | C18 | C21 | H14 | 114.5° | 21.3° |
| C17 | C18 | C21 | H15 | 5.7° | 99.7° |
| C18 | C17 | C16 | H20 | 0.7° | 0.3° |
| O | C11 | C12 | C17 | 62.0° | 62.9° |
| O | C11 | C12 | C13 | 113.6° | 116.9° |
| C11 | C12 | C17 | C13 | 175.6° | 179.8° |
| C11 | C12 | C17 | C16 | 175.3° | 179.7° |
| C11 | C12 | C13 | C14 | 175.4° | 180.0° |
| C11 | C12 | C13 | H8 | 4.6° | 0.0° |
| C12 | C17 | C16 | C15 | 0.0° | 0.5° |
| C17 | C12 | C13 | C14 | 0.3° | 0.2° |
| C17 | C12 | C13 | H8 | 179.7° | 179.7° |
| C12 | C17 | C18 | H11 | 42.8° | 6.6° |
| C12 | C17 | C16 | H20 | 180.0° | 180.0° |
| C16 | C17 | C12 | C13 | 0.3° | 0.5° |
| C17 | C16 | C15 | H20 | 180.0° | 179.5° |
| C17 | C16 | C15 | C14 | 0.2° | 0.3° |
| C17 | C16 | C15 | H10 | 179.8° | 179.7° |
| C16 | C17 | C18 | H11 | 136.4° | 173.1° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| C16 | C15 | C14 | H9 | 179.8° | 180.0° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | H10 | 179.8° | 180.0° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | H20 | 179.8° | 179.7° |
| H3 | C4 | C5 | H4 | 0.1° | 0.1° |
| H3 | C4 | C3 | H24 | 0.6° | 0.0° |
| H6 | C8 | C9 | H7 | 0.3° | 0.1° |
| H8 | C13 | C14 | H9 | 0.0° | 0.0° |
| H9 | C14 | C15 | H10 | 0.2° | 0.0° |
| H10 | C15 | C16 | H20 | 0.2° | 0.3° |
| H11 | C18 | C19 | H12 | 143.5° | 35.3° |
| H11 | C18 | C19 | H13 | 22.2° | 159.1° |
| H11 | C18 | C21 | H14 | 5.9° | 144.4° |
| H11 | C18 | C21 | H15 | 126.1° | 23.4° |
| H12 | C19 | C20 | H18 | 150.9° | 36.3° |
| H12 | C19 | C20 | H19 | 29.6° | 86.0° |
| H13 | C19 | C20 | H18 | 29.6° | 160.1° |
| H13 | C19 | C20 | H19 | 91.7° | 37.7° |
| H14 | C21 | N2 | H16 | 16.2° | 117.3° |
| H15 | C21 | N2 | H16 | 104.0° | 3.7° |
| H16 | N2 | C20 | H18 | 28.9° | 27.5° |
| H16 | N2 | C20 | H19 | 92.4° | 94.9° |
| H21 | C | H22 | H23 | 119.9° | 120.0° |
