8O1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| C5 | N21 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C12 | sing | 1.47Å | 1.41Å | |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.48Å | 1.47Å | |
| C8 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | N23 | sing | 1.40Å | 1.42Å | |
| C10 | C13 | sing | 1.41Å | 1.45Å | |
| C10 | N21 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | N22 | sing | 1.34Å | 1.37Å | |
| C13 | O24 | doub | 1.22Å | 1.23Å | |
| C15 | C14 | sing | 1.53Å | 1.49Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C17 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | S27 | sing | 1.81Å | 1.79Å | |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | S27 | sing | 1.76Å | 1.79Å | |
| C11 | C12 | doub | 1.36Å | 1.34Å | |
| C11 | N22 | sing | 1.36Å | 1.38Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C16 | C19 | sing | 1.53Å | 1.48Å | |
| C18 | N22 | sing | 1.46Å | 1.45Å | |
| C19 | N23 | sing | 1.46Å | 1.45Å | |
| O25 | S27 | doub | 1.42Å | 1.45Å | |
| O26 | S27 | doub | 1.42Å | 1.45Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | 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 | H16 | 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 | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C4 | C9 | 120.3° | 120.0° |
| C4 | C7 | C8 | 119.7° | 119.6° |
| C4 | C7 | C12 | 115.7° | 120.2° |
| C7 | C4 | H4 | 119.9° | 120.0° |
| C4 | C9 | C2 | 120.5° | 120.3° |
| C4 | C9 | S27 | 120.6° | 119.9° |
| C9 | C4 | H4 | 119.9° | 120.0° |
| C3 | C5 | N21 | 108.6° | 109.4° |
| C5 | C3 | C6 | 106.0° | 107.7° |
| C3 | C5 | H5 | 125.7° | 125.3° |
| C5 | C3 | H3 | 127.0° | 126.1° |
| C5 | N21 | C10 | 109.9° | 108.9° |
| N21 | C5 | H5 | 125.7° | 125.3° |
| C5 | N21 | H21 | 125.0° | 125.5° |
| C10 | C6 | C3 | 108.9° | 106.9° |
| C10 | C6 | C12 | 119.4° | 118.6° |
| C6 | C10 | C13 | 125.3° | 118.9° |
| C6 | C10 | N21 | 106.5° | 107.0° |
| C3 | C6 | C12 | 131.7° | 134.5° |
| C6 | C3 | H3 | 127.0° | 126.2° |
| C6 | C12 | C7 | 124.2° | 120.7° |
| C6 | C12 | C11 | 115.6° | 118.7° |
| C8 | C7 | C12 | 124.6° | 120.2° |
| C7 | C8 | C1 | 118.5° | 119.8° |
| C7 | C8 | N23 | 121.9° | 120.1° |
| C7 | C12 | C11 | 120.2° | 120.7° |
| C1 | C8 | N23 | 119.6° | 120.1° |
| C8 | C1 | C2 | 121.9° | 120.0° |
| C8 | C1 | H1 | 119.1° | 120.0° |
| C8 | N23 | C19 | 121.8° | 120.0° |
| C8 | N23 | H23 | 106.3° | 120.0° |
| C13 | C10 | N21 | 128.2° | 134.1° |
| C10 | C13 | N22 | 111.4° | 120.6° |
| C10 | C13 | O24 | 124.2° | 119.7° |
| C10 | N21 | H21 | 125.1° | 125.5° |
| N22 | C13 | O24 | 124.4° | 119.6° |
| C13 | N22 | C11 | 123.2° | 122.2° |
| C13 | N22 | C18 | 119.0° | 118.9° |
| C14 | C15 | C16 | 60.2° | 60.0° |
| C15 | C14 | C16 | 60.0° | 60.0° |
| C14 | C15 | H152 | 120.0° | 117.5° |
| C14 | C15 | H151 | 120.0° | 117.6° |
| C15 | C14 | H142 | 120.0° | 117.5° |
| C15 | C14 | H141 | 120.0° | 117.5° |
| C15 | C16 | C14 | 59.8° | 60.0° |
| C15 | C16 | C19 | 119.4° | 117.5° |
| C16 | C15 | H152 | 120.0° | 117.5° |
| C16 | C15 | H151 | 120.0° | 117.5° |
| C15 | C16 | H16 | 116.0° | 117.5° |
| C17 | C20 | S27 | 113.3° | 109.5° |
| C20 | C17 | H173 | 109.5° | 109.5° |
| C20 | C17 | H172 | 109.5° | 109.5° |
| C20 | C17 | H171 | 109.5° | 109.5° |
| C17 | C20 | H201 | 108.5° | 109.4° |
| C17 | C20 | H202 | 108.5° | 109.5° |
| C20 | S27 | C9 | 103.6° | 104.4° |
| C20 | S27 | O25 | 106.5° | 110.5° |
| C20 | S27 | O26 | 109.9° | 110.6° |
| S27 | C20 | H201 | 108.5° | 109.5° |
| S27 | C20 | H202 | 108.5° | 109.5° |
| C1 | C2 | C9 | 119.0° | 120.3° |
| C2 | C1 | H1 | 119.0° | 120.0° |
| C1 | C2 | H2 | 120.5° | 119.8° |
| C2 | C9 | S27 | 118.9° | 119.9° |
| C9 | C2 | H2 | 120.5° | 119.8° |
| C9 | S27 | O25 | 108.7° | 104.3° |
| C9 | S27 | O26 | 104.5° | 104.2° |
| C12 | C11 | N22 | 125.1° | 121.0° |
| C12 | C11 | H11 | 117.5° | 119.5° |
| C11 | N22 | C18 | 117.8° | 118.9° |
| N22 | C11 | H11 | 117.5° | 119.5° |
| C14 | C16 | C19 | 117.4° | 117.5° |
| C16 | C14 | H142 | 120.0° | 117.5° |
| C16 | C14 | H141 | 120.0° | 117.5° |
| C14 | C16 | H16 | 116.0° | 117.4° |
| C16 | C19 | N23 | 110.0° | 109.5° |
| C19 | C16 | H16 | 116.3° | 115.6° |
| C16 | C19 | H191 | 109.3° | 109.4° |
| C16 | C19 | H192 | 109.3° | 109.5° |
| N22 | C18 | H183 | 109.5° | 109.5° |
| N22 | C18 | H181 | 109.5° | 109.5° |
| N22 | C18 | H182 | 109.5° | 109.5° |
| N23 | C19 | H191 | 109.3° | 109.5° |
| N23 | C19 | H192 | 109.3° | 109.5° |
| C19 | N23 | H23 | 106.3° | 120.0° |
| O25 | S27 | O26 | 122.1° | 121.1° |
| H152 | C15 | H151 | 109.5° | 115.5° |
| H173 | C17 | H172 | 109.4° | 109.4° |
| H173 | C17 | H171 | 109.5° | 109.4° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H142 | C14 | H141 | 109.5° | 115.6° |
| H183 | C18 | H181 | 109.5° | 109.5° |
| H183 | C18 | H182 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C4 | C9 | H4 | 180.0° | 179.7° |
| C4 | C7 | C12 | C6 | 119.2° | 74.9° |
| C4 | C7 | C8 | C12 | 179.5° | 179.9° |
| C4 | C7 | C8 | C1 | 0.7° | 0.1° |
| C4 | C7 | C8 | N23 | 179.4° | 180.0° |
| C7 | C4 | C9 | C2 | 1.3° | 0.1° |
| C7 | C4 | C9 | S27 | 179.7° | 180.0° |
| C4 | C7 | C12 | C11 | 59.9° | 105.0° |
| C9 | C4 | C7 | C8 | 0.1° | 0.0° |
| C9 | C4 | C7 | C12 | 179.7° | 180.0° |
| C4 | C9 | S27 | C20 | 62.3° | 90.0° |
| C4 | C9 | C2 | C1 | 1.6° | 0.1° |
| C4 | C9 | C2 | S27 | 178.5° | 179.9° |
| C4 | C9 | S27 | O25 | 175.3° | 26.1° |
| C4 | C9 | S27 | O26 | 52.8° | 153.9° |
| C4 | C9 | C2 | H2 | 178.4° | 180.0° |
| C3 | C5 | N21 | H5 | 180.0° | 179.8° |
| C5 | C3 | C6 | C10 | 0.6° | 0.0° |
| C5 | C3 | C6 | H3 | 180.0° | 180.0° |
| C5 | C3 | C6 | C12 | 179.2° | 179.9° |
| C3 | C5 | N21 | C10 | 0.9° | 0.0° |
| C3 | C5 | N21 | H21 | 179.1° | 180.0° |
| C5 | N21 | C10 | C6 | 1.3° | 0.0° |
| N21 | C5 | C3 | C6 | 0.2° | 0.0° |
| C5 | N21 | C10 | C13 | 179.6° | 180.0° |
| C5 | N21 | C10 | H21 | 180.0° | 180.0° |
| N21 | C5 | C3 | H3 | 179.8° | 180.0° |
| C10 | C6 | C3 | C12 | 178.6° | 179.9° |
| C10 | C6 | C12 | C7 | 178.6° | 180.0° |
| C6 | C10 | C13 | N21 | 179.0° | 180.0° |
| C6 | C10 | C13 | N22 | 2.0° | 0.0° |
| C6 | C10 | C13 | O24 | 177.8° | 180.0° |
| C10 | C6 | C12 | C11 | 0.5° | 0.1° |
| C10 | C6 | C3 | H3 | 179.4° | 180.0° |
| C6 | C10 | N21 | H21 | 178.7° | 180.0° |
| C3 | C6 | C12 | C7 | 2.9° | 0.1° |
| C3 | C6 | C10 | C13 | 179.7° | 180.0° |
| C3 | C6 | C10 | N21 | 1.2° | 0.0° |
| C3 | C6 | C12 | C11 | 178.0° | 180.0° |
| C6 | C3 | C5 | H5 | 179.8° | 179.8° |
| C6 | C12 | C7 | C8 | 60.4° | 105.0° |
| C6 | C12 | C7 | C11 | 179.1° | 179.9° |
| C12 | C6 | C10 | C13 | 0.9° | 0.1° |
| C12 | C6 | C10 | N21 | 180.0° | 179.9° |
| C6 | C12 | C11 | N22 | 0.6° | 0.0° |
| C12 | C6 | C3 | H3 | 0.8° | 0.1° |
| C6 | C12 | C11 | H11 | 179.4° | 179.9° |
| C7 | C8 | C1 | N23 | 180.0° | 179.9° |
| C7 | C8 | C1 | C2 | 0.3° | 0.1° |
| C8 | C7 | C12 | C11 | 120.6° | 75.1° |
| C7 | C8 | N23 | C19 | 179.4° | 180.0° |
| C8 | C7 | C4 | H4 | 179.9° | 179.8° |
| C7 | C8 | C1 | H1 | 179.7° | 180.0° |
| C7 | C8 | N23 | H23 | 57.7° | 0.1° |
| C12 | C7 | C8 | C1 | 178.8° | 180.0° |
| C12 | C7 | C8 | N23 | 1.1° | 0.1° |
| C7 | C12 | C11 | N22 | 178.5° | 179.9° |
| C12 | C7 | C4 | H4 | 0.3° | 0.3° |
| C7 | C12 | C11 | H11 | 1.5° | 0.0° |
| C8 | C1 | C2 | H1 | 180.0° | 179.9° |
| C8 | C1 | C2 | C9 | 0.8° | 0.1° |
| C1 | C8 | N23 | C19 | 0.6° | 0.1° |
| C8 | C1 | C2 | H2 | 179.2° | 180.0° |
| C1 | C8 | N23 | H23 | 122.4° | 179.9° |
| N23 | C8 | C1 | C2 | 179.7° | 180.0° |
| C8 | N23 | C19 | C16 | 173.4° | 179.9° |
| C8 | N23 | C19 | H23 | 121.7° | 179.9° |
| N23 | C8 | C1 | H1 | 0.3° | 0.0° |
| C8 | N23 | C19 | H191 | 66.5° | 60.0° |
| C8 | N23 | C19 | H192 | 53.3° | 60.0° |
| C10 | C13 | N22 | O24 | 179.7° | 179.9° |
| C10 | C13 | N22 | C11 | 1.8° | 0.0° |
| C10 | C13 | N22 | C18 | 177.8° | 180.0° |
| C13 | C10 | N21 | H21 | 0.4° | 0.0° |
| N21 | C10 | C13 | N22 | 179.1° | 180.0° |
| N21 | C10 | C13 | O24 | 1.2° | 0.1° |
| C10 | N21 | C5 | H5 | 179.0° | 179.8° |
| C13 | N22 | C11 | C12 | 0.6° | 0.1° |
| C13 | N22 | C11 | C18 | 179.6° | 179.9° |
| C13 | N22 | C11 | H11 | 179.4° | 180.0° |
| C13 | N22 | C18 | H183 | 180.0° | 0.0° |
| C13 | N22 | C18 | H181 | 60.0° | 120.0° |
| C13 | N22 | C18 | H182 | 60.0° | 120.0° |
| O24 | C13 | N22 | C11 | 177.9° | 179.9° |
| O24 | C13 | N22 | C18 | 2.5° | 0.0° |
| C14 | C15 | C16 | H152 | 109.5° | 107.5° |
| C14 | C15 | C16 | H151 | 109.5° | 107.6° |
| C15 | C14 | C16 | H142 | 109.5° | 107.5° |
| C15 | C14 | C16 | H141 | 109.5° | 107.5° |
| C14 | C15 | C16 | C19 | 106.4° | 107.5° |
| C14 | C15 | H152 | H151 | 144.6° | 145.8° |
| C15 | C14 | H142 | H141 | 144.7° | 145.6° |
| C14 | C15 | C16 | H16 | 106.3° | 107.4° |
| C15 | C16 | C19 | H16 | 147.2° | 145.8° |
| C15 | C16 | C19 | N23 | 84.8° | 175.0° |
| C16 | C15 | H152 | H151 | 144.6° | 145.6° |
| C15 | C16 | C19 | H191 | 35.3° | 55.0° |
| C15 | C16 | C19 | H192 | 155.2° | 64.9° |
| C17 | C20 | S27 | H201 | 120.6° | 119.9° |
| C17 | C20 | S27 | H202 | 120.6° | 120.0° |
| C17 | C20 | S27 | C9 | 75.8° | 180.0° |
| C17 | C20 | S27 | O25 | 38.8° | 68.4° |
| C17 | C20 | S27 | O26 | 173.0° | 68.4° |
| C20 | C17 | H173 | H172 | 120.0° | 120.0° |
| C20 | C17 | H173 | H171 | 120.0° | 120.0° |
| C20 | C17 | H172 | H171 | 120.0° | 120.1° |
| C17 | C20 | H201 | H202 | 118.3° | 120.0° |
| C20 | S27 | C9 | C2 | 119.2° | 89.9° |
| C20 | S27 | C9 | O25 | 113.0° | 116.1° |
| C20 | S27 | C9 | O26 | 115.1° | 116.1° |
| C20 | S27 | O25 | O26 | 127.2° | 131.6° |
| S27 | C20 | C17 | H173 | 180.0° | 60.0° |
| S27 | C20 | C17 | H172 | 60.0° | 60.0° |
| S27 | C20 | C17 | H171 | 60.0° | 179.9° |
| S27 | C20 | H201 | H202 | 118.2° | 120.0° |
| C1 | C2 | C9 | H2 | 180.0° | 179.9° |
| C1 | C2 | C9 | S27 | 179.9° | 180.0° |
| C2 | C9 | S27 | O25 | 6.2° | 154.0° |
| C2 | C9 | S27 | O26 | 125.6° | 26.1° |
| C2 | C9 | C4 | H4 | 178.7° | 179.8° |
| C9 | C2 | C1 | H1 | 179.2° | 179.9° |
| C9 | S27 | O25 | O26 | 121.7° | 116.7° |
| S27 | C9 | C4 | H4 | 0.3° | 0.3° |
| C9 | S27 | C20 | H201 | 44.8° | 60.0° |
| C9 | S27 | C20 | H202 | 163.6° | 60.0° |
| S27 | C9 | C2 | H2 | 0.1° | 0.0° |
| C12 | C11 | N22 | H11 | 180.0° | 179.9° |
| C12 | C11 | N22 | C18 | 179.0° | 180.0° |
| C11 | N22 | C18 | H183 | 0.4° | 180.0° |
| C11 | N22 | C18 | H181 | 120.4° | 60.1° |
| C11 | N22 | C18 | H182 | 119.6° | 59.9° |
| C14 | C16 | C19 | H16 | 143.8° | 145.6° |
| C14 | C16 | C19 | N23 | 153.8° | 116.3° |
| C16 | C14 | H142 | H141 | 144.7° | 145.7° |
| C14 | C16 | C19 | H191 | 33.7° | 123.7° |
| C14 | C16 | C19 | H192 | 86.1° | 3.7° |
| C16 | C19 | N23 | H191 | 120.1° | 120.0° |
| C16 | C19 | N23 | H192 | 120.1° | 120.0° |
| C19 | C16 | C15 | H152 | 144.0° | 145.0° |
| C19 | C16 | C15 | H151 | 3.1° | 0.1° |
| C19 | C16 | C14 | H142 | 0.3° | 0.1° |
| C19 | C16 | C14 | H141 | 140.7° | 145.0° |
| C16 | C19 | H191 | H192 | 119.8° | 119.9° |
| C16 | C19 | N23 | H23 | 64.9° | 0.0° |
| C18 | N22 | C11 | H11 | 1.0° | 0.1° |
| N22 | C18 | H183 | H181 | 120.0° | 120.0° |
| N22 | C18 | H183 | H182 | 120.0° | 120.0° |
| N22 | C18 | H181 | H182 | 120.0° | 120.0° |
| N23 | C19 | C16 | H16 | 62.5° | 29.3° |
| N23 | C19 | H191 | H192 | 119.7° | 120.0° |
| O25 | S27 | C20 | H201 | 159.4° | 171.6° |
| O25 | S27 | C20 | H202 | 81.8° | 51.6° |
| O26 | S27 | C20 | H201 | 66.4° | 51.5° |
| O26 | S27 | C20 | H202 | 52.4° | 171.6° |
| H5 | C5 | C3 | H3 | 0.2° | 0.2° |
| H5 | C5 | N21 | H21 | 0.9° | 0.2° |
| H152 | C15 | C14 | H142 | 141.0° | 145.1° |
| H152 | C15 | C14 | H141 | 0.1° | 0.1° |
| H152 | C15 | C16 | H16 | 3.3° | 0.1° |
| H151 | C15 | C14 | H142 | 0.0° | 0.0° |
| H151 | C15 | C14 | H141 | 141.0° | 145.0° |
| H151 | C15 | C16 | H16 | 144.2° | 145.0° |
| H173 | C17 | H172 | H171 | 120.0° | 120.0° |
| H173 | C17 | C20 | H201 | 59.4° | 60.0° |
| H173 | C17 | C20 | H202 | 59.4° | 180.0° |
| H172 | C17 | C20 | H201 | 60.6° | 179.9° |
| H172 | C17 | C20 | H202 | 179.4° | 60.1° |
| H171 | C17 | C20 | H201 | 179.4° | 60.0° |
| H171 | C17 | C20 | H202 | 60.6° | 60.0° |
| H1 | C1 | C2 | H2 | 0.8° | 0.0° |
| H142 | C14 | C16 | H16 | 144.2° | 145.0° |
| H141 | C14 | C16 | H16 | 3.2° | 0.0° |
| H16 | C16 | C19 | H191 | 177.5° | 90.7° |
| H16 | C16 | C19 | H192 | 57.6° | 149.3° |
| H183 | C18 | H181 | H182 | 120.0° | 120.0° |
| H191 | C19 | N23 | H23 | 55.2° | 119.9° |
| H192 | C19 | N23 | H23 | 175.0° | 120.1° |
