8O4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | N22 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C12 | sing | 1.48Å | 1.49Å | |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C10 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | C12 | sing | 1.46Å | 1.41Å | |
| C7 | C14 | sing | 1.51Å | 1.47Å | |
| C8 | C20 | sing | 1.51Å | 1.50Å | |
| C8 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C13 | sing | 1.41Å | 1.43Å | |
| C10 | N22 | sing | 1.36Å | 1.37Å | Aromatic |
| C13 | N24 | sing | 1.35Å | 1.39Å | |
| C13 | O25 | doub | 1.22Å | 1.23Å | |
| C15 | C17 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C17 | C21 | sing | 1.53Å | 1.49Å | |
| C17 | C16 | sing | 1.53Å | 1.49Å | |
| C20 | S28 | sing | 1.81Å | 1.78Å | |
| C21 | N23 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | N23 | sing | 1.38Å | 1.43Å | |
| C11 | C12 | doub | 1.36Å | 1.35Å | |
| C11 | N24 | sing | 1.36Å | 1.39Å | |
| C14 | N23 | sing | 1.45Å | 1.47Å | |
| C18 | N24 | sing | 1.47Å | 1.45Å | |
| C19 | S28 | sing | 1.81Å | 1.77Å | |
| O26 | S28 | doub | 1.42Å | 1.45Å | |
| O27 | S28 | doub | 1.42Å | 1.45Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N22 | H22 | sing | 0.97Å | 1.00Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C4 | N22 | 108.9° | 109.4° |
| C4 | C7 | C6 | 105.7° | 107.1° |
| C4 | C7 | C14 | 129.0° | 125.4° |
| C7 | C4 | H4 | 125.6° | 125.2° |
| C4 | N22 | C10 | 109.3° | 108.9° |
| N22 | C4 | H4 | 125.5° | 125.3° |
| C4 | N22 | H22 | 125.3° | 125.5° |
| C3 | C5 | C9 | 118.0° | 121.4° |
| C3 | C5 | C12 | 118.6° | 116.5° |
| C5 | C3 | C8 | 122.8° | 120.6° |
| C5 | C3 | H3 | 118.6° | 119.7° |
| C9 | C5 | C12 | 123.4° | 121.7° |
| C5 | C9 | C2 | 118.6° | 116.8° |
| C5 | C9 | N23 | 126.8° | 131.4° |
| C5 | C12 | C6 | 124.5° | 122.0° |
| C5 | C12 | C11 | 121.1° | 121.8° |
| C7 | C6 | C10 | 108.9° | 108.1° |
| C7 | C6 | C12 | 129.5° | 131.2° |
| C6 | C7 | C14 | 125.3° | 127.4° |
| C10 | C6 | C12 | 121.5° | 120.6° |
| C6 | C10 | C13 | 125.1° | 119.3° |
| C6 | C10 | N22 | 107.1° | 106.5° |
| C6 | C12 | C11 | 114.3° | 116.2° |
| C7 | C14 | N23 | 114.8° | 111.3° |
| C7 | C14 | H142 | 108.1° | 109.1° |
| C7 | C14 | H141 | 108.1° | 109.1° |
| C20 | C8 | C1 | 121.1° | 120.6° |
| C20 | C8 | C3 | 120.2° | 120.6° |
| C8 | C20 | S28 | 110.9° | 109.5° |
| C8 | C20 | H7 | 109.1° | 109.5° |
| C8 | C20 | H8 | 109.1° | 109.5° |
| C1 | C8 | C3 | 118.7° | 118.9° |
| C8 | C1 | C2 | 119.4° | 120.4° |
| C8 | C1 | H1 | 120.3° | 119.8° |
| C8 | C3 | H3 | 118.6° | 119.7° |
| C13 | C10 | N22 | 127.8° | 134.2° |
| C10 | C13 | N24 | 110.7° | 117.8° |
| C10 | C13 | O25 | 123.6° | 121.1° |
| C10 | N22 | H22 | 125.3° | 125.6° |
| N24 | C13 | O25 | 125.6° | 121.2° |
| C13 | N24 | C11 | 123.8° | 124.3° |
| C13 | N24 | C18 | 119.0° | 117.8° |
| C17 | C15 | C16 | 59.7° | 60.0° |
| C15 | C17 | C21 | 119.2° | 117.5° |
| C15 | C17 | C16 | 60.3° | 60.0° |
| C17 | C15 | H151 | 120.0° | 117.5° |
| C17 | C15 | H152 | 120.1° | 117.5° |
| C15 | C17 | H17 | 116.1° | 117.5° |
| C15 | C16 | C17 | 60.0° | 60.0° |
| C16 | C15 | H151 | 120.0° | 117.5° |
| C16 | C15 | H152 | 120.1° | 117.5° |
| C15 | C16 | H162 | 120.0° | 117.5° |
| C15 | C16 | H161 | 120.0° | 117.5° |
| C21 | C17 | C16 | 117.2° | 117.5° |
| C17 | C21 | N23 | 113.4° | 109.4° |
| C21 | C17 | H17 | 116.3° | 115.5° |
| C17 | C21 | H211 | 108.5° | 109.5° |
| C17 | C21 | H212 | 108.5° | 109.4° |
| C16 | C17 | H17 | 116.2° | 117.6° |
| C17 | C16 | H162 | 120.0° | 117.5° |
| C17 | C16 | H161 | 120.0° | 117.5° |
| C20 | S28 | C19 | 102.9° | 101.9° |
| C20 | S28 | O26 | 105.0° | 108.6° |
| C20 | S28 | O27 | 107.8° | 108.6° |
| S28 | C20 | H7 | 109.1° | 109.5° |
| S28 | C20 | H8 | 109.1° | 109.4° |
| C21 | N23 | C9 | 112.8° | 111.0° |
| C21 | N23 | C14 | 117.2° | 111.0° |
| N23 | C21 | H211 | 108.5° | 109.5° |
| N23 | C21 | H212 | 108.5° | 109.5° |
| C1 | C2 | C9 | 122.4° | 121.8° |
| C2 | C1 | H1 | 120.3° | 119.8° |
| C1 | C2 | H2 | 118.8° | 119.1° |
| C2 | C9 | N23 | 114.5° | 111.6° |
| C9 | C2 | H2 | 118.8° | 119.1° |
| C9 | N23 | C14 | 109.7° | 119.9° |
| C12 | C11 | N24 | 124.4° | 121.7° |
| C12 | C11 | H11 | 117.8° | 119.1° |
| C11 | N24 | C18 | 117.1° | 117.8° |
| N24 | C11 | H11 | 117.8° | 119.1° |
| N23 | C14 | H142 | 108.1° | 109.1° |
| N23 | C14 | H141 | 108.1° | 109.1° |
| N24 | C18 | H183 | 109.5° | 109.5° |
| N24 | C18 | H181 | 109.5° | 109.5° |
| N24 | C18 | H182 | 109.5° | 109.4° |
| C19 | S28 | O26 | 108.5° | 108.6° |
| C19 | S28 | O27 | 107.6° | 108.6° |
| S28 | C19 | H9 | 109.5° | 109.4° |
| S28 | C19 | H10 | 109.5° | 109.4° |
| S28 | C19 | H12 | 109.5° | 109.5° |
| O26 | S28 | O27 | 123.3° | 119.2° |
| H151 | C15 | H152 | 109.5° | 115.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.1° |
| H162 | C16 | H161 | 109.5° | 115.6° |
| H183 | C18 | H181 | 109.5° | 109.5° |
| H183 | C18 | H182 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.4° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H12 | 109.5° | 109.5° |
| H10 | C19 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C4 | N22 | H4 | 180.0° | 179.7° |
| C4 | C7 | C6 | C14 | 177.1° | 177.0° |
| C4 | C7 | C6 | C10 | 0.5° | 2.2° |
| C4 | C7 | C6 | C12 | 178.9° | 173.9° |
| C7 | C4 | N22 | C10 | 2.0° | 1.5° |
| C4 | C7 | C14 | N23 | 136.1° | 142.8° |
| C4 | C7 | C14 | H142 | 15.3° | 22.4° |
| C4 | C7 | C14 | H141 | 103.1° | 96.7° |
| C7 | C4 | N22 | H22 | 178.0° | 178.6° |
| N22 | C4 | C7 | C6 | 0.9° | 2.3° |
| C4 | N22 | C10 | C6 | 2.3° | 0.0° |
| N22 | C4 | C7 | C14 | 177.8° | 174.8° |
| C4 | N22 | C10 | C13 | 177.3° | 178.0° |
| C4 | N22 | C10 | H22 | 180.0° | 180.0° |
| C3 | C5 | C9 | C12 | 177.6° | 172.8° |
| C3 | C5 | C12 | C6 | 149.2° | 158.0° |
| C5 | C3 | C8 | C20 | 178.7° | 180.0° |
| C5 | C3 | C8 | C1 | 0.6° | 0.0° |
| C5 | C3 | C8 | H3 | 180.0° | 180.0° |
| C3 | C5 | C9 | C2 | 0.8° | 5.0° |
| C3 | C5 | C9 | N23 | 179.5° | 169.9° |
| C3 | C5 | C12 | C11 | 28.1° | 22.6° |
| C9 | C5 | C12 | C6 | 28.4° | 28.8° |
| C9 | C5 | C3 | C8 | 0.0° | 3.4° |
| C5 | C9 | N23 | C21 | 70.5° | 87.7° |
| C5 | C9 | C2 | C1 | 0.9° | 3.3° |
| C5 | C9 | C2 | N23 | 179.7° | 175.8° |
| C9 | C5 | C12 | C11 | 154.3° | 150.5° |
| C5 | C9 | N23 | C14 | 62.1° | 43.8° |
| C5 | C9 | C2 | H2 | 179.1° | 176.8° |
| C9 | C5 | C3 | H3 | 180.0° | 176.5° |
| C5 | C12 | C6 | C7 | 6.1° | 3.8° |
| C5 | C12 | C6 | C10 | 175.7° | 179.5° |
| C5 | C12 | C6 | C11 | 177.5° | 179.4° |
| C12 | C5 | C3 | C8 | 177.8° | 169.7° |
| C12 | C5 | C9 | C2 | 178.4° | 167.9° |
| C12 | C5 | C9 | N23 | 1.9° | 17.3° |
| C5 | C12 | C11 | N24 | 177.6° | 178.6° |
| C12 | C5 | C3 | H3 | 2.2° | 10.3° |
| C5 | C12 | C11 | H11 | 2.4° | 1.4° |
| C7 | C6 | C10 | C12 | 178.5° | 176.6° |
| C7 | C6 | C10 | C13 | 177.9° | 179.7° |
| C7 | C6 | C10 | N22 | 1.7° | 1.4° |
| C7 | C6 | C12 | C11 | 176.5° | 176.8° |
| C6 | C7 | C14 | N23 | 40.3° | 33.7° |
| C6 | C7 | C4 | H4 | 179.1° | 177.4° |
| C6 | C7 | C14 | H142 | 161.0° | 154.1° |
| C6 | C7 | C14 | H141 | 80.5° | 86.8° |
| C10 | C6 | C7 | C14 | 176.5° | 174.8° |
| C6 | C10 | C13 | N22 | 179.5° | 177.8° |
| C6 | C10 | C13 | N24 | 2.1° | 3.3° |
| C6 | C10 | C13 | O25 | 179.4° | 176.7° |
| C10 | C6 | C12 | C11 | 1.7° | 1.1° |
| C6 | C10 | N22 | H22 | 177.7° | 180.0° |
| C12 | C6 | C7 | C14 | 1.8° | 9.1° |
| C12 | C6 | C10 | C13 | 0.6° | 3.1° |
| C12 | C6 | C10 | N22 | 179.8° | 175.2° |
| C6 | C12 | C11 | N24 | 0.0° | 0.8° |
| C6 | C12 | C11 | H11 | 180.0° | 179.2° |
| C7 | C14 | N23 | C21 | 50.4° | 62.3° |
| C7 | C14 | N23 | C9 | 79.9° | 69.2° |
| C7 | C14 | N23 | H142 | 120.8° | 120.4° |
| C7 | C14 | N23 | H141 | 120.8° | 120.5° |
| C14 | C7 | C4 | H4 | 2.2° | 5.5° |
| C7 | C14 | H142 | H141 | 117.6° | 119.1° |
| C20 | C8 | C1 | C3 | 178.0° | 180.0° |
| C8 | C20 | S28 | H7 | 120.2° | 120.0° |
| C8 | C20 | S28 | H8 | 120.2° | 120.0° |
| C20 | C8 | C1 | C2 | 178.6° | 178.4° |
| C8 | C20 | S28 | C19 | 167.4° | 180.0° |
| C8 | C20 | S28 | O26 | 79.1° | 65.5° |
| C8 | C20 | S28 | O27 | 53.9° | 65.5° |
| C20 | C8 | C1 | H1 | 1.4° | 1.7° |
| C20 | C8 | C3 | H3 | 1.3° | 0.0° |
| C8 | C20 | H7 | H8 | 119.3° | 120.1° |
| C1 | C8 | C20 | S28 | 94.0° | 90.0° |
| C8 | C1 | C2 | H1 | 180.0° | 180.0° |
| C8 | C1 | C2 | C9 | 0.2° | 0.0° |
| C8 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C8 | C3 | H3 | 179.4° | 180.0° |
| C1 | C8 | C20 | H7 | 145.8° | 150.0° |
| C1 | C8 | C20 | H8 | 26.2° | 30.0° |
| C3 | C8 | C20 | S28 | 88.0° | 90.1° |
| C3 | C8 | C1 | C2 | 0.6° | 1.7° |
| C3 | C8 | C1 | H1 | 179.4° | 178.3° |
| C3 | C8 | C20 | H7 | 32.2° | 29.9° |
| C3 | C8 | C20 | H8 | 151.8° | 150.0° |
| C10 | C13 | N24 | O25 | 177.2° | 180.0° |
| C10 | C13 | N24 | C11 | 3.8° | 1.5° |
| C10 | C13 | N24 | C18 | 179.3° | 178.6° |
| C13 | C10 | N22 | H22 | 2.7° | 2.0° |
| N22 | C10 | C13 | N24 | 177.4° | 174.5° |
| N22 | C10 | C13 | O25 | 0.1° | 5.5° |
| C10 | N22 | C4 | H4 | 178.0° | 178.2° |
| C13 | N24 | C11 | C12 | 3.1° | 0.6° |
| C13 | N24 | C11 | C18 | 176.9° | 180.0° |
| C13 | N24 | C11 | H11 | 176.9° | 179.4° |
| C13 | N24 | C18 | H183 | 180.0° | 0.0° |
| C13 | N24 | C18 | H181 | 60.0° | 120.0° |
| C13 | N24 | C18 | H182 | 60.0° | 120.0° |
| O25 | C13 | N24 | C11 | 178.9° | 178.5° |
| O25 | C13 | N24 | C18 | 2.1° | 1.5° |
| C17 | C15 | C16 | H151 | 109.4° | 107.5° |
| C17 | C15 | C16 | H152 | 109.4° | 107.5° |
| C15 | C17 | C21 | C16 | 69.4° | 68.6° |
| C15 | C17 | C21 | H17 | 146.8° | 145.6° |
| C15 | C17 | C16 | H17 | 106.4° | 107.5° |
| C15 | C17 | C21 | N23 | 91.7° | 175.2° |
| C17 | C15 | H151 | H152 | 144.9° | 145.7° |
| C15 | C17 | C21 | H211 | 28.9° | 55.2° |
| C15 | C17 | C21 | H212 | 147.8° | 64.9° |
| C17 | C15 | C16 | H162 | 109.5° | 107.5° |
| C17 | C15 | C16 | H161 | 109.5° | 107.5° |
| C16 | C15 | H151 | H152 | 144.9° | 145.7° |
| C15 | C16 | H162 | H161 | 144.7° | 145.7° |
| C21 | C17 | C16 | H17 | 143.8° | 145.0° |
| C17 | C21 | N23 | H211 | 120.6° | 120.0° |
| C17 | C21 | N23 | H212 | 120.6° | 119.9° |
| C17 | C21 | N23 | C9 | 61.8° | 75.8° |
| C17 | C21 | N23 | C14 | 169.4° | 148.3° |
| C21 | C17 | C15 | H151 | 2.9° | 0.0° |
| C21 | C17 | C15 | H152 | 144.1° | 145.0° |
| C17 | C21 | H211 | H212 | 118.2° | 120.0° |
| C21 | C17 | C16 | H162 | 0.3° | 0.0° |
| C21 | C17 | C16 | H161 | 140.7° | 145.0° |
| C16 | C17 | C21 | N23 | 161.1° | 116.2° |
| C16 | C17 | C21 | H211 | 40.5° | 123.8° |
| C16 | C17 | C21 | H212 | 78.4° | 3.7° |
| C17 | C16 | H162 | H161 | 144.7° | 145.6° |
| C20 | S28 | C19 | O26 | 110.9° | 114.5° |
| C20 | S28 | C19 | O27 | 113.7° | 114.5° |
| C20 | S28 | O26 | O27 | 123.6° | 125.0° |
| S28 | C20 | H7 | H8 | 119.4° | 119.9° |
| C20 | S28 | C19 | H9 | 180.0° | 60.0° |
| C20 | S28 | C19 | H10 | 60.0° | 180.0° |
| C20 | S28 | C19 | H12 | 60.0° | 60.0° |
| C21 | N23 | C9 | C2 | 109.2° | 97.3° |
| C21 | N23 | C9 | C14 | 132.6° | 131.5° |
| N23 | C21 | C17 | H17 | 55.2° | 29.5° |
| N23 | C21 | H211 | H212 | 118.2° | 120.1° |
| C21 | N23 | C14 | H142 | 70.4° | 58.1° |
| C21 | N23 | C14 | H141 | 171.2° | 177.2° |
| C1 | C2 | C9 | H2 | 180.0° | 180.0° |
| C1 | C2 | C9 | N23 | 179.4° | 172.5° |
| C2 | C9 | N23 | C14 | 118.2° | 131.2° |
| C9 | C2 | C1 | H1 | 179.8° | 180.0° |
| C9 | N23 | C21 | H211 | 177.6° | 164.2° |
| C9 | N23 | C21 | H212 | 58.8° | 44.1° |
| N23 | C9 | C2 | H2 | 0.6° | 7.4° |
| C9 | N23 | C14 | H142 | 159.3° | 170.3° |
| C9 | N23 | C14 | H141 | 40.9° | 51.3° |
| C12 | C11 | N24 | H11 | 180.0° | 180.0° |
| C12 | C11 | N24 | C18 | 180.0° | 179.3° |
| C11 | N24 | C18 | H183 | 2.9° | 180.0° |
| C11 | N24 | C18 | H181 | 117.1° | 59.9° |
| C11 | N24 | C18 | H182 | 122.9° | 60.0° |
| C14 | N23 | C21 | H211 | 48.9° | 28.3° |
| C14 | N23 | C21 | H212 | 70.0° | 91.8° |
| N23 | C14 | H142 | H141 | 117.6° | 119.1° |
| C18 | N24 | C11 | H11 | 0.0° | 0.7° |
| N24 | C18 | H183 | H181 | 120.0° | 120.0° |
| N24 | C18 | H183 | H182 | 120.0° | 119.9° |
| N24 | C18 | H181 | H182 | 120.0° | 119.9° |
| C19 | S28 | O26 | O27 | 126.9° | 124.9° |
| C19 | S28 | C20 | H7 | 47.2° | 60.0° |
| C19 | S28 | C20 | H8 | 72.4° | 60.0° |
| S28 | C19 | H9 | H10 | 120.0° | 120.0° |
| S28 | C19 | H9 | H12 | 120.0° | 120.0° |
| S28 | C19 | H10 | H12 | 120.0° | 120.0° |
| O26 | S28 | C20 | H7 | 160.7° | 174.5° |
| O26 | S28 | C20 | H8 | 41.0° | 54.5° |
| O26 | S28 | C19 | H9 | 69.1° | 54.5° |
| O26 | S28 | C19 | H10 | 170.8° | 65.5° |
| O26 | S28 | C19 | H12 | 50.9° | 174.5° |
| O27 | S28 | C20 | H7 | 66.3° | 54.5° |
| O27 | S28 | C20 | H8 | 174.1° | 174.5° |
| O27 | S28 | C19 | H9 | 66.4° | 174.5° |
| O27 | S28 | C19 | H10 | 53.7° | 65.5° |
| O27 | S28 | C19 | H12 | 173.6° | 54.5° |
| H4 | C4 | N22 | H22 | 2.0° | 1.8° |
| H151 | C15 | C17 | H17 | 144.0° | 145.0° |
| H151 | C15 | C16 | H162 | 0.1° | 0.1° |
| H151 | C15 | C16 | H161 | 141.2° | 145.0° |
| H152 | C15 | C17 | H17 | 2.8° | 0.1° |
| H152 | C15 | C16 | H162 | 141.1° | 145.0° |
| H152 | C15 | C16 | H161 | 0.1° | 0.0° |
| H17 | C17 | C21 | H211 | 175.7° | 90.5° |
| H17 | C17 | C21 | H212 | 65.4° | 149.5° |
| H17 | C17 | C16 | H162 | 144.1° | 145.0° |
| H17 | C17 | C16 | H161 | 3.0° | 0.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.1° |
| H183 | C18 | H181 | H182 | 120.0° | 120.1° |
| H9 | C19 | H10 | H12 | 120.0° | 120.1° |
