353
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | N26 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | N27 | sing | 1.40Å | 1.42Å | |
| C11 | N29 | sing | 1.40Å | 1.40Å | |
| C12 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | O32 | sing | 1.36Å | 1.37Å | |
| C13 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | O32 | sing | 1.36Å | 1.38Å | |
| C14 | F34 | sing | 1.35Å | 1.34Å | |
| C15 | F35 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | CL36 | sing | 1.74Å | 1.73Å | |
| C17 | N26 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | N28 | sing | 1.39Å | 1.40Å | |
| C18 | C19 | doub | 1.35Å | 1.33Å | |
| C18 | C21 | sing | 1.40Å | 1.44Å | |
| C19 | N27 | sing | 1.36Å | 1.38Å | |
| C20 | C21 | doub | 1.40Å | 1.35Å | |
| C20 | C22 | sing | 1.42Å | 1.51Å | |
| C20 | C23 | sing | 1.47Å | 1.51Å | |
| C21 | O33 | sing | 1.35Å | 1.38Å | |
| C22 | N27 | sing | 1.35Å | 1.40Å | |
| C22 | O30 | doub | 1.22Å | 1.23Å | |
| C23 | N29 | sing | 1.35Å | 1.38Å | |
| C23 | O31 | doub | 1.22Å | 1.22Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C25 | O33 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| N28 | HN2A | sing | 0.97Å | 1.00Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C1 | C10 | 119.2° | 120.0° |
| C1 | C5 | C14 | 119.4° | 120.0° |
| C5 | C1 | H1 | 120.4° | 120.0° |
| C1 | C5 | H5 | 120.3° | 120.0° |
| C1 | C10 | C2 | 120.7° | 119.9° |
| C1 | C10 | N27 | 120.2° | 120.1° |
| C10 | C1 | H1 | 120.4° | 120.0° |
| C6 | C2 | C10 | 119.8° | 119.9° |
| C2 | C6 | C14 | 119.0° | 120.0° |
| C6 | C2 | H2 | 120.1° | 120.0° |
| C2 | C6 | H6 | 120.5° | 120.0° |
| C2 | C10 | N27 | 119.1° | 120.0° |
| C10 | C2 | H2 | 120.1° | 120.1° |
| C4 | C3 | C11 | 120.5° | 120.0° |
| C3 | C4 | C12 | 119.2° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.4° | 120.0° |
| C3 | C11 | C8 | 120.0° | 120.0° |
| C3 | C11 | N29 | 116.3° | 120.0° |
| C11 | C3 | H3 | 119.7° | 120.0° |
| C4 | C12 | C15 | 120.4° | 120.0° |
| C4 | C12 | O32 | 120.0° | 120.0° |
| C12 | C4 | H4 | 120.4° | 119.9° |
| C5 | C14 | C6 | 121.9° | 120.2° |
| C5 | C14 | F34 | 119.3° | 119.9° |
| C14 | C5 | H5 | 120.3° | 120.0° |
| C6 | C14 | F34 | 118.8° | 119.9° |
| C14 | C6 | H6 | 120.5° | 120.0° |
| C9 | C7 | C13 | 117.7° | 119.3° |
| C7 | C9 | N26 | 124.4° | 120.9° |
| C9 | C7 | H7 | 121.2° | 120.3° |
| C7 | C9 | H9 | 117.8° | 119.6° |
| C7 | C13 | C16 | 119.0° | 118.4° |
| C7 | C13 | O32 | 123.4° | 120.8° |
| C13 | C7 | H7 | 121.1° | 120.4° |
| C11 | C8 | C15 | 119.3° | 119.9° |
| C8 | C11 | N29 | 123.8° | 120.0° |
| C11 | C8 | H8 | 120.4° | 120.0° |
| C8 | C15 | C12 | 120.6° | 120.0° |
| C8 | C15 | F35 | 118.7° | 120.0° |
| C15 | C8 | H8 | 120.4° | 120.0° |
| C9 | N26 | C17 | 117.8° | 121.8° |
| N26 | C9 | H9 | 117.8° | 119.5° |
| C10 | N27 | C19 | 121.1° | 119.4° |
| C10 | N27 | C22 | 116.5° | 119.3° |
| C11 | N29 | C23 | 127.3° | 120.0° |
| C11 | N29 | HN29 | 116.4° | 120.0° |
| C15 | C12 | O32 | 119.6° | 120.0° |
| C12 | C15 | F35 | 120.7° | 120.0° |
| C12 | O32 | C13 | 115.7° | 118.0° |
| C16 | C13 | O32 | 117.6° | 120.8° |
| C13 | C16 | C17 | 119.6° | 119.0° |
| C13 | C16 | CL36 | 119.8° | 120.5° |
| C17 | C16 | CL36 | 120.5° | 120.5° |
| C16 | C17 | N26 | 121.5° | 120.6° |
| C16 | C17 | N28 | 120.0° | 119.7° |
| N26 | C17 | N28 | 118.5° | 119.7° |
| C17 | N28 | HN28 | 109.5° | 120.0° |
| C17 | N28 | HN2A | 109.5° | 120.0° |
| C19 | C18 | C21 | 120.1° | 120.0° |
| C18 | C19 | N27 | 121.1° | 121.3° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | H19 | 119.4° | 119.4° |
| C18 | C21 | C20 | 122.0° | 118.8° |
| C18 | C21 | O33 | 114.7° | 120.6° |
| C21 | C18 | H18 | 119.9° | 120.0° |
| C19 | N27 | C22 | 122.3° | 121.2° |
| N27 | C19 | H19 | 119.5° | 119.3° |
| C21 | C20 | C22 | 117.6° | 118.7° |
| C21 | C20 | C23 | 119.0° | 120.6° |
| C20 | C21 | O33 | 123.2° | 120.6° |
| C22 | C20 | C23 | 123.4° | 120.6° |
| C20 | C22 | N27 | 116.8° | 119.9° |
| C20 | C22 | O30 | 120.4° | 120.1° |
| C20 | C23 | N29 | 113.0° | 120.0° |
| C20 | C23 | O31 | 121.8° | 120.0° |
| C21 | O33 | C25 | 113.3° | 117.0° |
| N27 | C22 | O30 | 122.8° | 120.1° |
| N29 | C23 | O31 | 125.3° | 120.0° |
| C23 | N29 | HN29 | 116.3° | 120.0° |
| C24 | C25 | O33 | 106.6° | 109.5° |
| C25 | C24 | H24 | 109.5° | 109.4° |
| C25 | C24 | H24A | 109.4° | 109.5° |
| C25 | C24 | H24B | 109.4° | 109.5° |
| C24 | C25 | H25 | 110.5° | 109.5° |
| C24 | C25 | H25A | 111.1° | 109.5° |
| O33 | C25 | H25 | 110.4° | 109.5° |
| O33 | C25 | H25A | 111.1° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.4° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H25 | C25 | H25A | 107.3° | 109.5° |
| HN28 | N28 | HN2A | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C1 | C10 | H1 | 180.0° | 179.8° |
| C5 | C1 | C10 | C2 | 0.5° | 0.0° |
| C1 | C5 | C14 | H5 | 180.0° | 179.9° |
| C1 | C5 | C14 | C6 | 0.0° | 0.0° |
| C5 | C1 | C10 | N27 | 179.8° | 180.0° |
| C1 | C5 | C14 | F34 | 180.0° | 180.0° |
| C1 | C10 | C2 | C6 | 0.4° | 0.0° |
| C1 | C10 | C2 | N27 | 179.3° | 179.9° |
| C10 | C1 | C5 | C14 | 0.3° | 0.0° |
| C1 | C10 | N27 | C19 | 66.8° | 113.0° |
| C1 | C10 | N27 | C22 | 113.2° | 67.2° |
| C1 | C10 | C2 | H2 | 179.6° | 180.0° |
| C10 | C1 | C5 | H5 | 179.7° | 179.9° |
| C6 | C2 | C10 | H2 | 180.0° | 180.0° |
| C2 | C6 | C14 | C5 | 0.1° | 0.1° |
| C2 | C6 | C14 | H6 | 180.0° | 180.0° |
| C6 | C2 | C10 | N27 | 179.7° | 179.9° |
| C2 | C6 | C14 | F34 | 179.9° | 180.0° |
| C10 | C2 | C6 | C14 | 0.1° | 0.0° |
| C2 | C10 | N27 | C19 | 113.9° | 67.0° |
| C2 | C10 | N27 | C22 | 66.1° | 112.9° |
| C2 | C10 | C1 | H1 | 179.6° | 179.8° |
| C10 | C2 | C6 | H6 | 179.9° | 180.0° |
| C4 | C3 | C11 | H3 | 180.0° | 179.7° |
| C3 | C4 | C12 | H4 | 180.0° | 179.9° |
| C4 | C3 | C11 | C8 | 0.1° | 0.0° |
| C4 | C3 | C11 | N29 | 179.9° | 180.0° |
| C3 | C4 | C12 | C15 | 0.2° | 0.0° |
| C3 | C4 | C12 | O32 | 179.7° | 179.9° |
| C11 | C3 | C4 | C12 | 0.1° | 0.0° |
| C3 | C11 | C8 | N29 | 180.0° | 180.0° |
| C3 | C11 | C8 | C15 | 0.2° | 0.0° |
| C3 | C11 | N29 | C23 | 171.4° | 148.8° |
| C11 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C11 | C8 | H8 | 179.8° | 180.0° |
| C3 | C11 | N29 | HN29 | 8.6° | 31.3° |
| C4 | C12 | C15 | C8 | 0.4° | 0.0° |
| C4 | C12 | C15 | O32 | 179.5° | 180.0° |
| C4 | C12 | O32 | C13 | 78.2° | 97.4° |
| C4 | C12 | C15 | F35 | 180.0° | 180.0° |
| C12 | C4 | C3 | H3 | 180.0° | 179.7° |
| C5 | C14 | C6 | F34 | 180.0° | 180.0° |
| C14 | C5 | C1 | H1 | 179.8° | 179.8° |
| C5 | C14 | C6 | H6 | 179.9° | 180.0° |
| C14 | C6 | C2 | H2 | 179.9° | 180.0° |
| C6 | C14 | C5 | H5 | 180.0° | 180.0° |
| C9 | C7 | C13 | H7 | 180.0° | 179.7° |
| C7 | C9 | N26 | H9 | 180.0° | 179.9° |
| C9 | C7 | C13 | C16 | 0.2° | 0.1° |
| C9 | C7 | C13 | O32 | 179.9° | 180.0° |
| C7 | C9 | N26 | C17 | 0.1° | 0.0° |
| C13 | C7 | C9 | N26 | 0.0° | 0.0° |
| C7 | C13 | O32 | C12 | 21.3° | 5.1° |
| C7 | C13 | C16 | O32 | 179.8° | 180.0° |
| C7 | C13 | C16 | C17 | 0.2° | 0.1° |
| C7 | C13 | C16 | CL36 | 179.8° | 180.0° |
| C13 | C7 | C9 | H9 | 179.9° | 179.9° |
| C11 | C8 | C15 | H8 | 180.0° | 179.9° |
| C11 | C8 | C15 | C12 | 0.4° | 0.0° |
| C11 | C8 | C15 | F35 | 180.0° | 180.0° |
| C8 | C11 | N29 | C23 | 8.6° | 31.2° |
| C8 | C11 | C3 | H3 | 180.0° | 179.7° |
| C8 | C11 | N29 | HN29 | 171.4° | 148.7° |
| C15 | C8 | C11 | N29 | 179.8° | 180.0° |
| C8 | C15 | C12 | F35 | 179.7° | 180.0° |
| C8 | C15 | C12 | O32 | 179.9° | 179.9° |
| C9 | N26 | C17 | C16 | 0.1° | 0.0° |
| C9 | N26 | C17 | N28 | 180.0° | 180.0° |
| N26 | C9 | C7 | H7 | 180.0° | 179.8° |
| C10 | N27 | C19 | C18 | 179.8° | 180.0° |
| C10 | N27 | C19 | C22 | 180.0° | 179.9° |
| C10 | N27 | C22 | C20 | 179.9° | 180.0° |
| C10 | N27 | C22 | O30 | 0.1° | 0.1° |
| N27 | C10 | C1 | H1 | 0.2° | 0.3° |
| N27 | C10 | C2 | H2 | 0.3° | 0.0° |
| C10 | N27 | C19 | H19 | 0.2° | 0.0° |
| C11 | N29 | C23 | C20 | 172.7° | 172.8° |
| C11 | N29 | C23 | HN29 | 180.0° | 180.0° |
| C11 | N29 | C23 | O31 | 7.3° | 7.2° |
| N29 | C11 | C3 | H3 | 0.1° | 0.3° |
| N29 | C11 | C8 | H8 | 0.3° | 0.0° |
| C15 | C12 | O32 | C13 | 101.3° | 82.5° |
| C15 | C12 | C4 | H4 | 179.8° | 180.0° |
| C12 | C15 | C8 | H8 | 179.6° | 180.0° |
| C12 | O32 | C13 | C16 | 158.5° | 174.9° |
| O32 | C12 | C15 | F35 | 0.5° | 0.0° |
| O32 | C12 | C4 | H4 | 0.3° | 0.0° |
| C13 | C16 | C17 | CL36 | 180.0° | 179.9° |
| C13 | C16 | C17 | N26 | 0.1° | 0.0° |
| C13 | C16 | C17 | N28 | 179.9° | 180.0° |
| C16 | C13 | C7 | H7 | 179.8° | 179.8° |
| O32 | C13 | C16 | C17 | 179.9° | 180.0° |
| O32 | C13 | C16 | CL36 | 0.1° | 0.1° |
| O32 | C13 | C7 | H7 | 0.1° | 0.2° |
| F34 | C14 | C5 | H5 | 0.0° | 0.1° |
| F34 | C14 | C6 | H6 | 0.1° | 0.0° |
| F35 | C15 | C8 | H8 | 0.0° | 0.0° |
| C16 | C17 | N26 | N28 | 180.0° | 180.0° |
| C16 | C17 | N28 | HN28 | 99.3° | 0.0° |
| C16 | C17 | N28 | HN2A | 20.7° | 180.0° |
| CL36 | C16 | C17 | N26 | 179.9° | 179.9° |
| CL36 | C16 | C17 | N28 | 0.1° | 0.1° |
| C17 | N26 | C9 | H9 | 180.0° | 179.9° |
| N26 | C17 | N28 | HN28 | 80.7° | 180.0° |
| N26 | C17 | N28 | HN2A | 159.3° | 0.0° |
| C17 | N28 | HN28 | HN2A | 120.0° | 180.0° |
| C19 | C18 | C21 | H18 | 180.0° | 179.8° |
| C18 | C19 | N27 | H19 | 180.0° | 180.0° |
| C19 | C18 | C21 | C20 | 0.1° | 0.0° |
| C19 | C18 | C21 | O33 | 179.8° | 180.0° |
| C18 | C19 | N27 | C22 | 0.1° | 0.1° |
| C21 | C18 | C19 | N27 | 0.2° | 0.1° |
| C18 | C21 | C20 | O33 | 179.8° | 180.0° |
| C18 | C21 | C20 | C22 | 0.1° | 0.1° |
| C18 | C21 | C20 | C23 | 179.9° | 180.0° |
| C18 | C21 | O33 | C25 | 11.1° | 64.4° |
| C21 | C18 | C19 | H19 | 179.8° | 180.0° |
| C19 | N27 | C22 | C20 | 0.1° | 0.2° |
| C19 | N27 | C22 | O30 | 179.9° | 180.0° |
| N27 | C19 | C18 | H18 | 179.8° | 179.7° |
| C21 | C20 | C22 | C23 | 179.9° | 180.0° |
| C21 | C20 | C22 | N27 | 0.2° | 0.1° |
| C21 | C20 | C22 | O30 | 179.9° | 180.0° |
| C21 | C20 | C23 | N29 | 176.4° | 174.0° |
| C21 | C20 | C23 | O31 | 3.5° | 6.1° |
| C20 | C21 | O33 | C25 | 169.1° | 115.7° |
| C20 | C21 | C18 | H18 | 179.9° | 179.8° |
| C22 | C20 | C21 | O33 | 179.9° | 180.0° |
| C20 | C22 | N27 | O30 | 179.9° | 179.9° |
| C22 | C20 | C23 | N29 | 3.5° | 6.1° |
| C22 | C20 | C23 | O31 | 176.5° | 173.9° |
| C23 | C20 | C21 | O33 | 0.1° | 0.0° |
| C23 | C20 | C22 | N27 | 179.9° | 179.9° |
| C23 | C20 | C22 | O30 | 0.0° | 0.0° |
| C20 | C23 | N29 | O31 | 180.0° | 180.0° |
| C20 | C23 | N29 | HN29 | 7.3° | 7.2° |
| C21 | O33 | C25 | C24 | 179.0° | 175.1° |
| O33 | C21 | C18 | H18 | 0.2° | 0.2° |
| C21 | O33 | C25 | H25 | 59.0° | 64.9° |
| C21 | O33 | C25 | H25A | 59.8° | 55.1° |
| C22 | N27 | C19 | H19 | 179.8° | 179.9° |
| O31 | C23 | N29 | HN29 | 172.7° | 172.8° |
| C24 | C25 | O33 | H25 | 120.0° | 120.0° |
| C24 | C25 | O33 | H25A | 121.1° | 120.0° |
| C25 | C24 | H24 | H24A | 120.0° | 120.0° |
| C25 | C24 | H24 | H24B | 120.0° | 120.0° |
| C25 | C24 | H24A | H24B | 120.0° | 120.0° |
| C24 | C25 | H25 | H25A | 121.2° | 120.0° |
| O33 | C25 | C24 | H24 | 2.9° | 60.0° |
| O33 | C25 | C24 | H24A | 122.9° | 60.0° |
| O33 | C25 | C24 | H24B | 117.1° | 180.0° |
| O33 | C25 | H25 | H25A | 121.1° | 120.0° |
| H1 | C1 | C5 | H5 | 0.3° | 0.2° |
| H2 | C2 | C6 | H6 | 0.1° | 0.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.3° |
| H7 | C7 | C9 | H9 | 0.1° | 0.3° |
| H18 | C18 | C19 | H19 | 0.2° | 0.2° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| H24 | C24 | C25 | H25 | 122.9° | 60.0° |
| H24 | C24 | C25 | H25A | 118.2° | 180.0° |
| H24A | C24 | C25 | H25 | 117.1° | 180.0° |
| H24A | C24 | C25 | H25A | 1.8° | 60.0° |
| H24B | C24 | C25 | H25 | 2.9° | 60.0° |
| H24B | C24 | C25 | H25A | 121.8° | 60.1° |
