O9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.34Å | 1.36Å | |
| C2 | C3 | sing | 1.42Å | 1.43Å | |
| C3 | N4 | sing | 1.34Å | 1.41Å | |
| N4 | C5 | sing | 1.46Å | 1.38Å | |
| C1 | C6 | sing | 1.51Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.35Å | |
| C1 | O7 | sing | 1.35Å | 1.33Å | |
| C3 | O8 | doub | 1.22Å | 1.26Å | |
| N4 | C9 | sing | 1.47Å | 1.44Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.50Å | |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | CL22 | sing | 1.74Å | 1.74Å | |
| C2 | H23 | sing | 1.08Å | 1.08Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H25 | sing | 1.09Å | 1.10Å | |
| O7 | H26 | sing | 0.97Å | 0.95Å | |
| C9 | H27 | sing | 1.09Å | 1.10Å | |
| C9 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.08Å | 1.08Å | |
| C12 | H30 | sing | 1.08Å | 1.08Å | |
| C14 | H31 | sing | 1.08Å | 1.08Å | |
| C17 | H32 | sing | 1.08Å | 1.08Å | |
| C18 | H33 | sing | 1.08Å | 1.08Å | |
| C19 | H34 | sing | 1.08Å | 1.08Å | |
| C20 | H35 | sing | 1.08Å | 1.08Å | |
| C21 | H36 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.4° | 120.1° |
| C2 | C1 | C6 | 120.2° | 120.1° |
| C2 | C1 | O7 | 120.4° | 119.9° |
| C1 | C2 | H23 | 119.3° | 119.9° |
| C2 | C3 | N4 | 116.2° | 120.4° |
| C2 | C3 | O8 | 126.1° | 119.7° |
| C3 | C2 | H23 | 119.3° | 120.0° |
| C3 | N4 | C5 | 121.0° | 120.6° |
| N4 | C3 | O8 | 117.7° | 119.9° |
| C3 | N4 | C9 | 119.2° | 119.7° |
| N4 | C5 | C6 | 122.2° | 109.9° |
| C5 | N4 | C9 | 119.5° | 119.7° |
| N4 | C5 | H24 | 106.2° | 109.4° |
| N4 | C5 | H1 | 106.2° | 109.4° |
| C1 | C6 | C5 | 118.1° | 109.8° |
| C6 | C1 | O7 | 119.5° | 120.0° |
| C1 | C6 | H2 | 107.3° | 109.4° |
| C1 | C6 | H25 | 107.3° | 109.4° |
| C6 | C5 | H24 | 106.2° | 109.4° |
| C6 | C5 | H1 | 106.2° | 109.4° |
| C5 | C6 | H2 | 107.3° | 109.4° |
| C5 | C6 | H25 | 107.3° | 109.4° |
| C1 | O7 | H26 | 109.5° | 117.0° |
| N4 | C9 | C10 | 114.4° | 109.5° |
| N4 | C9 | H27 | 108.3° | 109.5° |
| N4 | C9 | H28 | 108.2° | 109.5° |
| C9 | C10 | C11 | 118.3° | 120.0° |
| C9 | C10 | C15 | 122.1° | 120.0° |
| C10 | C9 | H27 | 108.2° | 109.5° |
| C10 | C9 | H28 | 108.2° | 109.5° |
| C10 | C11 | C12 | 121.0° | 120.1° |
| C11 | C10 | C15 | 119.6° | 119.9° |
| C10 | C11 | H29 | 119.5° | 119.9° |
| C11 | C12 | C13 | 118.8° | 120.2° |
| C12 | C11 | H29 | 119.5° | 119.9° |
| C11 | C12 | H30 | 120.6° | 119.9° |
| C12 | C13 | C14 | 120.6° | 120.1° |
| C12 | C13 | CL22 | 121.6° | 119.9° |
| C13 | C12 | H30 | 120.6° | 119.9° |
| C13 | C14 | C15 | 121.5° | 119.9° |
| C14 | C13 | CL22 | 117.7° | 120.0° |
| C13 | C14 | H31 | 119.2° | 120.1° |
| C10 | C15 | C14 | 118.5° | 119.8° |
| C10 | C15 | C16 | 127.4° | 120.1° |
| C14 | C15 | C16 | 114.1° | 120.2° |
| C15 | C14 | H31 | 119.3° | 120.1° |
| C15 | C16 | C17 | 121.2° | 120.1° |
| C15 | C16 | C21 | 121.7° | 120.2° |
| C16 | C17 | C18 | 122.0° | 119.9° |
| C17 | C16 | C21 | 116.7° | 119.7° |
| C16 | C17 | H32 | 119.0° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.1° |
| C18 | C17 | H32 | 119.0° | 120.0° |
| C17 | C18 | H33 | 120.1° | 120.0° |
| C18 | C19 | C20 | 119.3° | 120.3° |
| C19 | C18 | H33 | 120.1° | 119.9° |
| C18 | C19 | H34 | 120.4° | 119.9° |
| C19 | C20 | C21 | 121.2° | 120.1° |
| C20 | C19 | H34 | 120.4° | 119.9° |
| C19 | C20 | H35 | 119.4° | 119.9° |
| C16 | C21 | C20 | 121.0° | 119.9° |
| C16 | C21 | H36 | 119.5° | 120.0° |
| C21 | C20 | H35 | 119.4° | 120.0° |
| C20 | C21 | H36 | 119.5° | 120.1° |
| H24 | C5 | H1 | 109.4° | 109.3° |
| H2 | C6 | H25 | 109.5° | 109.4° |
| H27 | C9 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H23 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 6.8° | 14.4° |
| C2 | C1 | C6 | O7 | 179.4° | 179.8° |
| C2 | C1 | C6 | C5 | 6.0° | 32.8° |
| C1 | C2 | C3 | O8 | 176.3° | 165.6° |
| C2 | C1 | C6 | H2 | 127.2° | 87.3° |
| C2 | C1 | C6 | H25 | 115.2° | 153.0° |
| C2 | C1 | O7 | H26 | 180.0° | 0.0° |
| C2 | C3 | N4 | O8 | 177.2° | 180.0° |
| C2 | C3 | N4 | C5 | 10.0° | 6.1° |
| C3 | C2 | C1 | C6 | 1.0° | 1.1° |
| C3 | C2 | C1 | O7 | 178.4° | 179.1° |
| C2 | C3 | N4 | C9 | 176.3° | 174.0° |
| C3 | N4 | C5 | C9 | 173.7° | 179.9° |
| C3 | N4 | C5 | C6 | 5.3° | 38.0° |
| C3 | N4 | C9 | C10 | 150.7° | 84.7° |
| N4 | C3 | C2 | H23 | 173.2° | 165.6° |
| C3 | N4 | C5 | H24 | 116.5° | 82.2° |
| C3 | N4 | C5 | H1 | 127.1° | 158.2° |
| C3 | N4 | C9 | H27 | 88.6° | 155.3° |
| C3 | N4 | C9 | H28 | 29.9° | 35.2° |
| N4 | C5 | C6 | C1 | 2.9° | 48.7° |
| N4 | C5 | C6 | H24 | 121.8° | 120.2° |
| N4 | C5 | C6 | H1 | 121.8° | 120.1° |
| C5 | N4 | C3 | O8 | 172.9° | 173.9° |
| C5 | N4 | C9 | C10 | 35.5° | 95.3° |
| N4 | C5 | H24 | H1 | 114.2° | 119.7° |
| N4 | C5 | C6 | H2 | 124.1° | 71.4° |
| N4 | C5 | C6 | H25 | 118.3° | 168.8° |
| C5 | N4 | C9 | H27 | 85.2° | 24.7° |
| C5 | N4 | C9 | H28 | 156.2° | 144.7° |
| C1 | C6 | C5 | H2 | 121.2° | 120.1° |
| C1 | C6 | C5 | H25 | 121.2° | 120.1° |
| C6 | C1 | C2 | H23 | 179.0° | 179.0° |
| C1 | C6 | C5 | H24 | 124.7° | 71.5° |
| C1 | C6 | C5 | H1 | 118.9° | 168.8° |
| C1 | C6 | H2 | H25 | 116.1° | 119.8° |
| C6 | C1 | O7 | H26 | 0.6° | 179.8° |
| C5 | C6 | C1 | O7 | 173.4° | 147.4° |
| C6 | C5 | N4 | C9 | 179.0° | 142.0° |
| C6 | C5 | H24 | H1 | 114.2° | 119.8° |
| C5 | C6 | H2 | H25 | 116.1° | 119.9° |
| O7 | C1 | C2 | H23 | 1.6° | 0.8° |
| O7 | C1 | C6 | H2 | 52.2° | 92.5° |
| O7 | C1 | C6 | H25 | 65.4° | 27.3° |
| O8 | C3 | N4 | C9 | 0.9° | 6.1° |
| O8 | C3 | C2 | H23 | 3.7° | 14.4° |
| N4 | C9 | C10 | H27 | 120.7° | 120.0° |
| N4 | C9 | C10 | H28 | 120.7° | 120.0° |
| N4 | C9 | C10 | C11 | 123.6° | 6.0° |
| N4 | C9 | C10 | C15 | 54.4° | 174.3° |
| C9 | N4 | C5 | H24 | 57.2° | 97.8° |
| C9 | N4 | C5 | H1 | 59.2° | 21.9° |
| N4 | C9 | H27 | H28 | 117.8° | 120.0° |
| C9 | C10 | C11 | C15 | 178.1° | 179.7° |
| C9 | C10 | C11 | C12 | 178.5° | 180.0° |
| C9 | C10 | C15 | C14 | 177.7° | 179.8° |
| C9 | C10 | C15 | C16 | 0.9° | 0.0° |
| C10 | C9 | H27 | H28 | 117.8° | 120.0° |
| C9 | C10 | C11 | H29 | 1.5° | 0.0° |
| C10 | C11 | C12 | H29 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.2° | 0.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.6° |
| C11 | C10 | C15 | C16 | 178.8° | 179.7° |
| C11 | C10 | C9 | H27 | 2.8° | 114.0° |
| C11 | C10 | C9 | H28 | 115.7° | 126.0° |
| C10 | C11 | C12 | H30 | 178.8° | 180.0° |
| C11 | C12 | C13 | H30 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 3.7° | 0.0° |
| C12 | C11 | C10 | C15 | 0.5° | 0.3° |
| C11 | C12 | C13 | CL22 | 179.2° | 180.0° |
| C12 | C13 | C14 | CL22 | 177.3° | 180.0° |
| C12 | C13 | C14 | C15 | 4.5° | 0.3° |
| C13 | C12 | C11 | H29 | 178.8° | 180.0° |
| C12 | C13 | C14 | H31 | 175.5° | 180.0° |
| C13 | C14 | C15 | C10 | 2.8° | 0.6° |
| C13 | C14 | C15 | H31 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 178.5° | 179.7° |
| C14 | C13 | C12 | H30 | 176.3° | 180.0° |
| C10 | C15 | C14 | C16 | 178.8° | 179.7° |
| C10 | C15 | C16 | C17 | 130.5° | 123.5° |
| C10 | C15 | C16 | C21 | 56.2° | 56.8° |
| C15 | C10 | C9 | H27 | 175.2° | 65.7° |
| C15 | C10 | C9 | H28 | 66.3° | 54.3° |
| C15 | C10 | C11 | H29 | 179.5° | 179.7° |
| C10 | C15 | C14 | H31 | 177.3° | 179.7° |
| C14 | C15 | C16 | C17 | 48.1° | 56.2° |
| C14 | C15 | C16 | C21 | 125.1° | 123.5° |
| C15 | C14 | C13 | CL22 | 178.2° | 179.7° |
| C15 | C16 | C17 | C21 | 173.6° | 179.7° |
| C15 | C16 | C17 | C18 | 175.3° | 179.9° |
| C15 | C16 | C21 | C20 | 174.1° | 179.8° |
| C16 | C15 | C14 | H31 | 1.5° | 0.0° |
| C15 | C16 | C17 | H32 | 4.7° | 0.1° |
| C15 | C16 | C21 | H36 | 6.0° | 0.1° |
| C16 | C17 | C18 | H32 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.9° | 0.0° |
| C17 | C16 | C21 | C20 | 0.5° | 0.6° |
| C16 | C17 | C18 | H33 | 178.1° | 180.0° |
| C17 | C16 | C21 | H36 | 179.5° | 179.7° |
| C17 | C18 | C19 | H33 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.0° | 0.1° |
| C18 | C17 | C16 | C21 | 1.7° | 0.3° |
| C17 | C18 | C19 | H34 | 179.0° | 179.9° |
| C18 | C19 | C20 | H34 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.2° |
| C19 | C18 | C17 | H32 | 178.1° | 179.9° |
| C18 | C19 | C20 | H35 | 179.9° | 180.0° |
| C19 | C20 | C21 | C16 | 0.4° | 0.5° |
| C19 | C20 | C21 | H35 | 180.0° | 179.8° |
| C20 | C19 | C18 | H33 | 179.0° | 180.0° |
| C19 | C20 | C21 | H36 | 179.6° | 179.8° |
| C16 | C21 | C20 | H36 | 180.0° | 179.7° |
| C21 | C16 | C17 | H32 | 178.3° | 179.7° |
| C16 | C21 | C20 | H35 | 179.6° | 179.7° |
| C21 | C20 | C19 | H34 | 179.8° | 179.8° |
| CL22 | C13 | C12 | H30 | 0.8° | 0.1° |
| CL22 | C13 | C14 | H31 | 1.8° | 0.0° |
| H24 | C5 | C6 | H2 | 114.1° | 168.4° |
| H24 | C5 | C6 | H25 | 3.5° | 48.6° |
| H1 | C5 | C6 | H2 | 2.3° | 48.7° |
| H1 | C5 | C6 | H25 | 119.9° | 71.1° |
| H29 | C11 | C12 | H30 | 1.2° | 0.0° |
| H32 | C17 | C18 | H33 | 1.9° | 0.0° |
| H33 | C18 | C19 | H34 | 1.0° | 0.0° |
| H34 | C19 | C20 | H35 | 0.1° | 0.0° |
| H35 | C20 | C21 | H36 | 0.4° | 0.0° |
