O96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.35Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C4 | O47 | doub | 1.21Å | 1.22Å | |
| C5 | C4 | sing | 1.49Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.55Å | |
| C6 | C39 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N8 | C6 | sing | 1.46Å | 1.46Å | |
| N8 | C10 | sing | 1.35Å | 1.37Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C10 | O38 | doub | 1.22Å | 1.22Å | |
| C11 | C10 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| CL19 | C18 | sing | 1.74Å | 1.73Å | |
| C20 | C17 | sing | 1.51Å | 1.52Å | |
| C20 | F23 | sing | 1.40Å | 1.36Å | |
| F21 | C20 | sing | 1.40Å | 1.36Å | |
| F22 | C20 | sing | 1.40Å | 1.36Å | |
| O24 | C16 | sing | 1.36Å | 1.37Å | |
| O24 | C25 | sing | 1.43Å | 1.43Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C28 | C25 | sing | 1.51Å | 1.51Å | |
| C28 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| N29 | C28 | doub | 1.32Å | 1.36Å | Aromatic |
| C30 | N29 | sing | 1.32Å | 1.36Å | Aromatic |
| C30 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C34 | C36 | doub | 1.39Å | 1.39Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C39 | C42 | sing | 1.53Å | 1.52Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C42 | H42B | sing | 1.09Å | 1.10Å | |
| O46 | C5 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | HN1 | 120.0° | 120.0° |
| C4 | N1 | HN1A | 120.0° | 120.0° |
| N1 | C4 | O47 | 120.8° | 120.0° |
| N1 | C4 | C5 | 118.9° | 120.0° |
| HN1 | N1 | HN1A | 120.0° | 120.0° |
| O47 | C4 | C5 | 120.3° | 120.0° |
| C4 | C5 | C6 | 110.2° | 120.0° |
| C4 | C5 | O46 | 110.6° | 119.9° |
| C5 | C6 | C39 | 114.6° | 109.4° |
| C5 | C6 | H6 | 107.9° | 109.4° |
| C5 | C6 | N8 | 106.7° | 109.4° |
| C6 | C5 | O46 | 108.6° | 120.0° |
| C39 | C6 | H6 | 105.1° | 109.5° |
| C39 | C6 | N8 | 109.4° | 109.5° |
| C6 | C39 | C42 | 111.8° | 109.5° |
| C6 | C39 | H39 | 108.7° | 109.5° |
| C6 | C39 | H39A | 108.7° | 109.5° |
| H6 | C6 | N8 | 113.3° | 109.5° |
| C6 | N8 | C10 | 123.6° | 120.0° |
| C6 | N8 | HN8 | 118.2° | 120.0° |
| C10 | N8 | HN8 | 118.2° | 120.0° |
| N8 | C10 | O38 | 125.3° | 120.0° |
| N8 | C10 | C11 | 113.6° | 120.0° |
| O38 | C10 | C11 | 121.1° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.1° |
| C10 | C11 | C18 | 119.4° | 120.1° |
| C11 | C12 | H12 | 120.4° | 120.0° |
| C11 | C12 | C14 | 119.3° | 119.9° |
| C12 | C11 | C18 | 120.9° | 119.8° |
| H12 | C12 | C14 | 120.3° | 120.1° |
| C12 | C14 | H14 | 119.6° | 119.9° |
| C12 | C14 | C16 | 120.7° | 120.2° |
| H14 | C14 | C16 | 119.7° | 119.9° |
| C14 | C16 | C17 | 119.9° | 120.2° |
| C14 | C16 | O24 | 124.7° | 119.9° |
| C16 | C17 | C18 | 118.5° | 120.1° |
| C16 | C17 | C20 | 125.0° | 119.9° |
| C17 | C16 | O24 | 115.5° | 119.9° |
| C17 | C18 | C11 | 120.7° | 119.9° |
| C17 | C18 | CL19 | 120.0° | 120.1° |
| C18 | C17 | C20 | 116.4° | 120.0° |
| C11 | C18 | CL19 | 119.4° | 120.0° |
| C17 | C20 | F23 | 116.1° | 109.5° |
| C17 | C20 | F21 | 114.8° | 109.5° |
| C17 | C20 | F22 | 110.5° | 109.5° |
| F23 | C20 | F21 | 103.3° | 109.5° |
| F23 | C20 | F22 | 104.8° | 109.4° |
| F21 | C20 | F22 | 106.3° | 109.5° |
| C16 | O24 | C25 | 123.7° | 117.0° |
| O24 | C25 | H25 | 109.7° | 109.4° |
| O24 | C25 | H25A | 109.7° | 109.5° |
| O24 | C25 | C28 | 108.8° | 109.5° |
| H25 | C25 | H25A | 109.2° | 109.5° |
| H25 | C25 | C28 | 109.7° | 109.4° |
| H25A | C25 | C28 | 109.7° | 109.5° |
| C25 | C28 | C36 | 120.5° | 119.6° |
| C25 | C28 | N29 | 117.1° | 119.6° |
| C36 | C28 | N29 | 122.4° | 120.8° |
| C28 | C36 | C34 | 118.5° | 119.1° |
| C28 | C36 | H36 | 120.8° | 120.5° |
| C28 | N29 | C30 | 118.0° | 121.7° |
| N29 | C30 | C32 | 122.6° | 120.8° |
| N29 | C30 | H30 | 118.7° | 119.6° |
| C32 | C30 | H30 | 118.7° | 119.6° |
| C30 | C32 | C34 | 118.7° | 119.2° |
| C30 | C32 | H32 | 120.7° | 120.4° |
| C34 | C32 | H32 | 120.6° | 120.4° |
| C32 | C34 | C36 | 119.8° | 118.4° |
| C32 | C34 | H34 | 120.1° | 120.8° |
| C36 | C34 | H34 | 120.1° | 120.8° |
| C34 | C36 | H36 | 120.8° | 120.4° |
| C42 | C39 | H39 | 108.7° | 109.4° |
| C42 | C39 | H39A | 108.7° | 109.5° |
| C39 | C42 | H42 | 109.5° | 109.5° |
| C39 | C42 | H42A | 109.5° | 109.5° |
| C39 | C42 | H42B | 109.5° | 109.5° |
| H39 | C39 | H39A | 110.3° | 109.5° |
| H42 | C42 | H42A | 109.5° | 109.4° |
| H42 | C42 | H42B | 109.5° | 109.5° |
| H42A | C42 | H42B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | HN1 | HN1A | 180.0° | 179.8° |
| N1 | C4 | O47 | C5 | 179.8° | 179.9° |
| N1 | C4 | C5 | C6 | 129.8° | 180.0° |
| N1 | C4 | C5 | O46 | 9.7° | 0.1° |
| HN1 | N1 | C4 | O47 | 0.0° | 0.1° |
| HN1 | N1 | C4 | C5 | 179.9° | 180.0° |
| HN1A | N1 | C4 | O47 | 180.0° | 179.7° |
| HN1A | N1 | C4 | C5 | 0.1° | 0.2° |
| O47 | C4 | C5 | C6 | 50.4° | 0.1° |
| O47 | C4 | C5 | O46 | 170.5° | 180.0° |
| C4 | C5 | C6 | O46 | 121.3° | 179.9° |
| C4 | C5 | C6 | C39 | 58.3° | 75.0° |
| C4 | C5 | C6 | H6 | 58.5° | 45.0° |
| C4 | C5 | C6 | N8 | 179.5° | 165.0° |
| C5 | C6 | C39 | H6 | 118.3° | 119.9° |
| C5 | C6 | C39 | N8 | 119.7° | 120.0° |
| C5 | C6 | H6 | N8 | 117.9° | 119.9° |
| C5 | C6 | N8 | C10 | 119.6° | 155.0° |
| C5 | C6 | N8 | HN8 | 60.3° | 25.1° |
| C5 | C6 | C39 | C42 | 156.6° | 175.0° |
| C5 | C6 | C39 | H39 | 83.4° | 65.0° |
| C5 | C6 | C39 | H39A | 36.6° | 55.0° |
| C39 | C6 | H6 | N8 | 119.4° | 120.1° |
| C39 | C6 | N8 | C10 | 115.8° | 85.0° |
| C39 | C6 | N8 | HN8 | 64.2° | 94.9° |
| C6 | C39 | C42 | H39 | 120.0° | 120.0° |
| C6 | C39 | C42 | H39A | 120.0° | 120.1° |
| C6 | C39 | H39 | H39A | 119.1° | 120.0° |
| C6 | C39 | C42 | H42 | 180.0° | 60.0° |
| C6 | C39 | C42 | H42A | 60.0° | 59.9° |
| C6 | C39 | C42 | H42B | 60.0° | 180.0° |
| C39 | C6 | C5 | O46 | 63.0° | 105.0° |
| H6 | C6 | N8 | C10 | 1.1° | 35.1° |
| H6 | C6 | N8 | HN8 | 178.9° | 145.0° |
| H6 | C6 | C39 | C42 | 38.3° | 55.1° |
| H6 | C6 | C39 | H39 | 158.3° | 175.0° |
| H6 | C6 | C39 | H39A | 81.7° | 65.0° |
| H6 | C6 | C5 | O46 | 179.7° | 135.0° |
| C6 | N8 | C10 | HN8 | 180.0° | 179.9° |
| C6 | N8 | C10 | O38 | 0.7° | 0.1° |
| C6 | N8 | C10 | C11 | 178.6° | 180.0° |
| N8 | C6 | C39 | C42 | 83.6° | 65.0° |
| N8 | C6 | C39 | H39 | 36.4° | 54.9° |
| N8 | C6 | C39 | H39A | 156.4° | 174.9° |
| N8 | C6 | C5 | O46 | 58.2° | 15.0° |
| N8 | C10 | O38 | C11 | 177.7° | 179.9° |
| N8 | C10 | C11 | C12 | 68.8° | 0.1° |
| N8 | C10 | C11 | C18 | 110.0° | 179.7° |
| HN8 | N8 | C10 | O38 | 179.3° | 180.0° |
| HN8 | N8 | C10 | C11 | 1.4° | 0.1° |
| O38 | C10 | C11 | C12 | 113.3° | 180.0° |
| O38 | C10 | C11 | C18 | 68.0° | 0.3° |
| C10 | C11 | C12 | C18 | 178.7° | 179.7° |
| C10 | C11 | C12 | H12 | 0.6° | 0.0° |
| C10 | C11 | C12 | C14 | 179.4° | 180.0° |
| C10 | C11 | C18 | C17 | 179.5° | 179.7° |
| C10 | C11 | C18 | CL19 | 1.0° | 0.3° |
| C11 | C12 | H12 | C14 | 180.0° | 180.0° |
| C11 | C12 | C14 | H14 | 179.9° | 180.0° |
| C11 | C12 | C14 | C16 | 0.1° | 0.0° |
| C12 | C11 | C18 | C17 | 0.8° | 0.6° |
| C12 | C11 | C18 | CL19 | 179.7° | 180.0° |
| H12 | C12 | C14 | H14 | 0.1° | 0.0° |
| H12 | C12 | C14 | C16 | 179.9° | 180.0° |
| H12 | C12 | C11 | C18 | 179.4° | 179.7° |
| C12 | C14 | H14 | C16 | 180.0° | 180.0° |
| C12 | C14 | C16 | C17 | 0.4° | 0.0° |
| C14 | C12 | C11 | C18 | 0.7° | 0.3° |
| C12 | C14 | C16 | O24 | 179.5° | 180.0° |
| H14 | C14 | C16 | C17 | 179.6° | 180.0° |
| H14 | C14 | C16 | O24 | 0.5° | 0.0° |
| C14 | C16 | C17 | O24 | 179.2° | 179.9° |
| C14 | C16 | C17 | C18 | 0.2° | 0.3° |
| C14 | C16 | C17 | C20 | 179.7° | 180.0° |
| C14 | C16 | O24 | C25 | 22.9° | 0.0° |
| C16 | C17 | C18 | C20 | 179.9° | 179.7° |
| C16 | C17 | C18 | C11 | 0.4° | 0.6° |
| C16 | C17 | C18 | CL19 | 179.9° | 180.0° |
| C16 | C17 | C20 | F23 | 113.9° | 90.0° |
| C16 | C17 | C20 | F21 | 6.7° | 150.0° |
| C16 | C17 | C20 | F22 | 126.9° | 30.0° |
| C17 | C16 | O24 | C25 | 158.0° | 180.0° |
| C17 | C18 | C11 | CL19 | 179.5° | 179.4° |
| C18 | C17 | C20 | F23 | 66.2° | 89.8° |
| C18 | C17 | C20 | F21 | 173.2° | 30.3° |
| C18 | C17 | C20 | F22 | 53.0° | 150.3° |
| C18 | C17 | C16 | O24 | 179.4° | 179.7° |
| C11 | C18 | C17 | C20 | 179.7° | 179.7° |
| CL19 | C18 | C17 | C20 | 0.2° | 0.2° |
| C17 | C20 | F23 | F21 | 126.6° | 120.0° |
| C17 | C20 | F23 | F22 | 122.2° | 120.0° |
| C17 | C20 | F21 | F22 | 122.5° | 120.0° |
| C20 | C17 | C16 | O24 | 0.5° | 0.0° |
| F23 | C20 | F21 | F22 | 110.1° | 120.0° |
| C16 | O24 | C25 | H25 | 104.7° | 60.0° |
| C16 | O24 | C25 | H25A | 15.3° | 59.9° |
| C16 | O24 | C25 | C28 | 135.3° | 180.0° |
| O24 | C25 | H25 | H25A | 120.3° | 120.0° |
| O24 | C25 | H25 | C28 | 119.5° | 120.0° |
| O24 | C25 | H25A | C28 | 119.4° | 120.1° |
| O24 | C25 | C28 | C36 | 136.4° | 0.1° |
| O24 | C25 | C28 | N29 | 43.1° | 179.7° |
| H25 | C25 | H25A | C28 | 120.3° | 120.0° |
| H25 | C25 | C28 | C36 | 103.6° | 120.0° |
| H25 | C25 | C28 | N29 | 76.9° | 60.3° |
| H25A | C25 | C28 | C36 | 16.4° | 120.0° |
| H25A | C25 | C28 | N29 | 163.1° | 59.7° |
| C25 | C28 | C36 | N29 | 179.5° | 179.6° |
| C25 | C28 | N29 | C30 | 179.5° | 180.0° |
| C25 | C28 | C36 | C34 | 179.4° | 179.8° |
| C25 | C28 | C36 | H36 | 0.7° | 0.1° |
| C36 | C28 | N29 | C30 | 0.1° | 0.3° |
| C28 | C36 | C34 | C32 | 0.1° | 0.6° |
| C28 | C36 | C34 | H36 | 180.0° | 179.7° |
| C28 | C36 | C34 | H34 | 179.9° | 179.8° |
| C28 | N29 | C30 | C32 | 0.1° | 0.0° |
| C28 | N29 | C30 | H30 | 179.9° | 180.0° |
| N29 | C28 | C36 | C34 | 0.1° | 0.6° |
| N29 | C28 | C36 | H36 | 179.8° | 179.7° |
| N29 | C30 | C32 | H30 | 180.0° | 180.0° |
| N29 | C30 | C32 | C34 | 0.2° | 0.0° |
| N29 | C30 | C32 | H32 | 179.8° | 180.0° |
| C30 | C32 | C34 | H32 | 180.0° | 180.0° |
| C30 | C32 | C34 | C36 | 0.1° | 0.3° |
| C30 | C32 | C34 | H34 | 179.9° | 180.0° |
| H30 | C30 | C32 | C34 | 179.8° | 180.0° |
| H30 | C30 | C32 | H32 | 0.2° | 0.0° |
| C32 | C34 | C36 | H34 | 180.0° | 179.7° |
| C32 | C34 | C36 | H36 | 179.9° | 179.8° |
| H32 | C32 | C34 | C36 | 179.9° | 179.7° |
| H32 | C32 | C34 | H34 | 0.1° | 0.0° |
| H34 | C34 | C36 | H36 | 0.1° | 0.1° |
| C42 | C39 | H39 | H39A | 119.0° | 120.0° |
| C39 | C42 | H42 | H42A | 120.0° | 120.0° |
| C39 | C42 | H42 | H42B | 120.0° | 120.0° |
| C39 | C42 | H42A | H42B | 120.0° | 120.1° |
| H39 | C39 | C42 | H42 | 60.0° | 180.0° |
| H39 | C39 | C42 | H42A | 180.0° | 60.0° |
| H39 | C39 | C42 | H42B | 60.0° | 60.0° |
| H39A | C39 | C42 | H42 | 60.0° | 60.0° |
| H39A | C39 | C42 | H42A | 60.0° | 180.0° |
| H39A | C39 | C42 | H42B | 180.0° | 60.0° |
| H42 | C42 | H42A | H42B | 120.0° | 119.9° |
