8ST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL16 | C13 | sing | 1.74Å | 1.75Å | |
| C13 | C14 | doub | 1.38Å | 1.50Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.39Å | 1.45Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | N9 | sing | 1.40Å | 1.42Å | |
| C7 | N9 | sing | 1.35Å | 1.44Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| O8 | C7 | doub | 1.22Å | 1.18Å | |
| C7 | C2 | sing | 1.47Å | 1.53Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.47Å | Aromatic |
| N17 | C3 | sing | 1.39Å | 1.41Å | |
| C3 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | N17 | sing | 1.46Å | 1.45Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | C20 | doub | 1.39Å | 1.46Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.35Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | N22 | sing | 1.32Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | N22 | doub | 1.32Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL16 | C13 | C14 | 115.3° | 119.9° |
| CL16 | C13 | C12 | 119.6° | 119.9° |
| C14 | C13 | C12 | 125.0° | 120.1° |
| C13 | C14 | C15 | 117.5° | 120.0° |
| C13 | C14 | H14 | 121.2° | 120.0° |
| C13 | C12 | C11 | 116.3° | 120.1° |
| C13 | C12 | H12 | 121.9° | 120.0° |
| C11 | C12 | H12 | 121.9° | 119.9° |
| C12 | C11 | C10 | 118.0° | 119.9° |
| C12 | C11 | H11 | 121.0° | 120.0° |
| C10 | C11 | H11 | 121.0° | 120.0° |
| C11 | C10 | C15 | 124.2° | 119.9° |
| C11 | C10 | N9 | 119.1° | 120.1° |
| C15 | C14 | H14 | 121.2° | 119.9° |
| C14 | C15 | C10 | 117.2° | 120.0° |
| C14 | C15 | H15 | 121.4° | 120.0° |
| C10 | C15 | H15 | 121.4° | 120.0° |
| C15 | C10 | N9 | 113.6° | 120.1° |
| C10 | N9 | C7 | 118.9° | 120.0° |
| C10 | N9 | HN9 | 120.5° | 120.0° |
| C7 | N9 | HN9 | 120.6° | 120.0° |
| N9 | C7 | O8 | 120.6° | 120.0° |
| N9 | C7 | C2 | 112.9° | 120.1° |
| O8 | C7 | C2 | 126.5° | 119.9° |
| C7 | C2 | C3 | 123.7° | 120.3° |
| C7 | C2 | C1 | 116.2° | 120.1° |
| C3 | C2 | C1 | 118.6° | 119.6° |
| C2 | C3 | N17 | 124.9° | 120.2° |
| C2 | C3 | C4 | 122.5° | 119.7° |
| C2 | C1 | C6 | 120.0° | 119.9° |
| C2 | C1 | H1 | 120.0° | 120.1° |
| N17 | C3 | C4 | 112.5° | 120.2° |
| C3 | N17 | C18 | 147.6° | 120.0° |
| C3 | N17 | HN17 | 98.3° | 120.1° |
| C3 | C4 | C5 | 118.6° | 120.1° |
| C3 | C4 | H4 | 120.7° | 120.0° |
| C5 | C4 | H4 | 120.7° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.4° |
| C4 | C5 | H5 | 120.0° | 119.8° |
| C6 | C5 | H5 | 120.0° | 119.8° |
| C5 | C6 | C1 | 120.0° | 120.3° |
| C5 | C6 | H6 | 120.0° | 119.8° |
| C1 | C6 | H6 | 120.0° | 119.8° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C18 | N17 | HN17 | 98.2° | 119.9° |
| N17 | C18 | C19 | 112.1° | 109.5° |
| N17 | C18 | H18 | 108.6° | 109.5° |
| N17 | C18 | H18A | 108.0° | 109.5° |
| C19 | C18 | H18 | 108.6° | 109.4° |
| C19 | C18 | H18A | 108.0° | 109.5° |
| C18 | C19 | C20 | 116.2° | 120.8° |
| C18 | C19 | C24 | 120.1° | 120.8° |
| H18 | C18 | H18A | 111.5° | 109.5° |
| C20 | C19 | C24 | 120.3° | 118.4° |
| C19 | C20 | C21 | 120.0° | 119.1° |
| C19 | C20 | H20 | 120.0° | 120.4° |
| C19 | C24 | C23 | 118.3° | 119.2° |
| C19 | C24 | H24 | 120.8° | 120.4° |
| C23 | C24 | H24 | 120.9° | 120.4° |
| C24 | C23 | N22 | 120.1° | 120.8° |
| C24 | C23 | H23 | 119.9° | 119.7° |
| N22 | C23 | H23 | 119.9° | 119.6° |
| C23 | N22 | C21 | 120.0° | 121.7° |
| N22 | C21 | C20 | 118.7° | 120.8° |
| N22 | C21 | H21 | 120.7° | 119.6° |
| C20 | C21 | H21 | 120.7° | 119.6° |
| C21 | C20 | H20 | 120.0° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL16 | C13 | C14 | C12 | 178.1° | 179.7° |
| CL16 | C13 | C12 | C11 | 177.4° | 180.0° |
| CL16 | C13 | C12 | H12 | 2.6° | 0.0° |
| CL16 | C13 | C14 | C15 | 179.9° | 180.0° |
| CL16 | C13 | C14 | H14 | 0.1° | 0.1° |
| C14 | C13 | C12 | C11 | 0.7° | 0.3° |
| C14 | C13 | C12 | H12 | 179.3° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 9.8° | 0.1° |
| C13 | C14 | C15 | H15 | 170.2° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 5.0° | 0.1° |
| C13 | C12 | C11 | H11 | 175.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.7° | 0.3° |
| C12 | C13 | C14 | H14 | 178.3° | 179.8° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 14.2° | 0.2° |
| C12 | C11 | C10 | N9 | 172.9° | 180.0° |
| H12 | C12 | C11 | C10 | 175.0° | 180.0° |
| H12 | C12 | C11 | H11 | 5.0° | 0.1° |
| C11 | C10 | C15 | C14 | 16.6° | 0.3° |
| C11 | C10 | C15 | N9 | 159.7° | 179.7° |
| C11 | C10 | C15 | H15 | 163.4° | 179.7° |
| C11 | C10 | N9 | C7 | 137.9° | 146.9° |
| C11 | C10 | N9 | HN9 | 42.1° | 33.2° |
| H11 | C11 | C10 | C15 | 165.8° | 179.7° |
| H11 | C11 | C10 | N9 | 7.1° | 0.0° |
| C14 | C15 | C10 | H15 | 180.0° | 180.0° |
| C14 | C15 | C10 | N9 | 176.3° | 180.0° |
| H14 | C14 | C15 | C10 | 170.2° | 179.9° |
| H14 | C14 | C15 | H15 | 9.8° | 0.1° |
| C15 | C10 | N9 | C7 | 61.3° | 33.4° |
| C15 | C10 | N9 | HN9 | 118.7° | 146.5° |
| H15 | C15 | C10 | N9 | 3.6° | 0.0° |
| C10 | N9 | C7 | HN9 | 180.0° | 180.0° |
| C10 | N9 | C7 | O8 | 0.2° | 5.2° |
| C10 | N9 | C7 | C2 | 179.0° | 174.8° |
| N9 | C7 | O8 | C2 | 179.2° | 180.0° |
| N9 | C7 | C2 | C3 | 174.8° | 173.9° |
| N9 | C7 | C2 | C1 | 19.2° | 5.9° |
| HN9 | N9 | C7 | O8 | 179.8° | 174.9° |
| HN9 | N9 | C7 | C2 | 0.9° | 5.1° |
| O8 | C7 | C2 | C3 | 6.0° | 6.1° |
| O8 | C7 | C2 | C1 | 160.0° | 174.1° |
| C7 | C2 | C3 | C1 | 165.6° | 179.7° |
| C7 | C2 | C3 | N17 | 7.1° | 0.1° |
| C7 | C2 | C3 | C4 | 168.9° | 180.0° |
| C7 | C2 | C1 | C6 | 171.7° | 179.7° |
| C7 | C2 | C1 | H1 | 8.3° | 0.0° |
| C2 | C3 | N17 | C4 | 176.3° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C2 | C3 | C4 | H4 | 178.6° | 180.0° |
| C3 | C2 | C1 | C6 | 5.0° | 0.5° |
| C3 | C2 | C1 | H1 | 175.0° | 179.7° |
| C2 | C3 | N17 | C18 | 179.7° | 174.1° |
| C2 | C3 | N17 | HN17 | 60.3° | 5.9° |
| C1 | C2 | C3 | N17 | 172.7° | 179.8° |
| C1 | C2 | C3 | C4 | 3.3° | 0.3° |
| C2 | C1 | C6 | C5 | 2.0° | 0.6° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | H6 | 178.1° | 179.8° |
| N17 | C3 | C4 | C5 | 177.8° | 180.0° |
| N17 | C3 | C4 | H4 | 2.2° | 0.1° |
| C3 | N17 | C18 | HN17 | 120.0° | 180.0° |
| C3 | N17 | C18 | C19 | 65.6° | 180.0° |
| C3 | N17 | C18 | H18 | 174.4° | 60.0° |
| C3 | N17 | C18 | H18A | 53.3° | 60.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 4.5° | 0.1° |
| C3 | C4 | C5 | H5 | 175.5° | 180.0° |
| C4 | C3 | N17 | C18 | 3.9° | 6.0° |
| C4 | C3 | N17 | HN17 | 116.1° | 174.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.8° | 0.3° |
| C4 | C5 | C6 | H6 | 177.2° | 180.0° |
| H4 | C4 | C5 | C6 | 175.5° | 180.0° |
| H4 | C4 | C5 | H5 | 4.5° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 179.7° |
| C5 | C6 | C1 | H1 | 178.0° | 179.7° |
| H5 | C5 | C6 | C1 | 177.2° | 179.8° |
| H5 | C5 | C6 | H6 | 2.8° | 0.1° |
| H6 | C6 | C1 | H1 | 2.0° | 0.1° |
| N17 | C18 | C19 | H18 | 120.0° | 120.0° |
| N17 | C18 | C19 | H18A | 118.9° | 120.0° |
| N17 | C18 | H18 | H18A | 118.9° | 120.0° |
| N17 | C18 | C19 | C20 | 35.9° | 90.0° |
| N17 | C18 | C19 | C24 | 164.6° | 89.7° |
| HN17 | N17 | C18 | C19 | 54.4° | 0.0° |
| HN17 | N17 | C18 | H18 | 65.6° | 120.0° |
| HN17 | N17 | C18 | H18A | 173.3° | 120.0° |
| C19 | C18 | H18 | H18A | 118.9° | 119.9° |
| C18 | C19 | C20 | C24 | 159.5° | 179.7° |
| C18 | C19 | C24 | C23 | 174.3° | 180.0° |
| C18 | C19 | C24 | H24 | 5.7° | 0.1° |
| C18 | C19 | C20 | C21 | 174.4° | 179.7° |
| C18 | C19 | C20 | H20 | 5.6° | 0.1° |
| H18 | C18 | C19 | C20 | 84.1° | 30.0° |
| H18 | C18 | C19 | C24 | 75.4° | 150.3° |
| H18A | C18 | C19 | C20 | 154.8° | 149.9° |
| H18A | C18 | C19 | C24 | 45.7° | 30.3° |
| C20 | C19 | C24 | C23 | 15.6° | 0.2° |
| C20 | C19 | C24 | H24 | 164.4° | 179.8° |
| C19 | C20 | C21 | N22 | 11.7° | 0.5° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | H21 | 168.3° | 179.7° |
| C19 | C24 | C23 | H24 | 180.0° | 180.0° |
| C19 | C24 | C23 | N22 | 14.0° | 0.1° |
| C19 | C24 | C23 | H23 | 166.0° | 179.9° |
| C24 | C19 | C20 | C21 | 15.0° | 0.5° |
| C24 | C19 | C20 | H20 | 165.0° | 179.7° |
| C24 | C23 | N22 | H23 | 180.0° | 179.9° |
| C24 | C23 | N22 | C21 | 11.2° | 0.1° |
| H24 | C24 | C23 | N22 | 166.0° | 179.9° |
| H24 | C24 | C23 | H23 | 14.0° | 0.0° |
| C23 | N22 | C21 | C20 | 10.1° | 0.2° |
| C23 | N22 | C21 | H21 | 169.9° | 180.0° |
| H23 | C23 | N22 | C21 | 168.8° | 180.0° |
| N22 | C21 | C20 | H21 | 180.0° | 179.8° |
| N22 | C21 | C20 | H20 | 168.3° | 179.7° |
| H21 | C21 | C20 | H20 | 11.7° | 0.1° |
