4VD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F16 | C15 | sing | 1.35Å | 1.36Å | |
| C15 | C14 | doub | 1.39Å | 1.36Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| N25 | C24 | sing | 1.32Å | 1.39Å | Aromatic |
| N25 | C26 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.41Å | |
| C24 | C23 | doub | 1.39Å | 1.37Å | Aromatic |
| O9 | C8 | doub | 1.22Å | 1.22Å | |
| C26 | C27 | sing | 1.41Å | 1.41Å | Aromatic |
| C26 | N31 | sing | 1.36Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.36Å | 1.39Å | Aromatic |
| N10 | C8 | sing | 1.35Å | 1.36Å | |
| C8 | N7 | sing | 1.35Å | 1.35Å | |
| C23 | N31 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C21 | sing | 1.42Å | 1.47Å | |
| N31 | C30 | sing | 1.36Å | 1.38Å | Aromatic |
| N20 | C21 | sing | 1.35Å | 1.36Å | |
| N20 | C19 | sing | 1.40Å | 1.41Å | |
| C28 | C29 | sing | 1.40Å | 1.37Å | Aromatic |
| C21 | O22 | doub | 1.22Å | 1.23Å | |
| N7 | C6 | sing | 1.46Å | 1.45Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.35Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H34 | sing | 1.09Å | 1.10Å | |
| C1 | H33 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H35 | sing | 1.08Å | 1.08Å | |
| C6 | H38 | sing | 1.09Å | 1.10Å | |
| C6 | H37 | sing | 1.09Å | 1.10Å | |
| C12 | H41 | sing | 1.08Å | 1.08Å | |
| C13 | H42 | sing | 1.08Å | 1.08Å | |
| C14 | H43 | sing | 1.08Å | 1.08Å | |
| C24 | H47 | sing | 1.08Å | 1.08Å | |
| C27 | H48 | sing | 1.08Å | 1.08Å | |
| C28 | H49 | sing | 1.08Å | 1.08Å | |
| C4 | H36 | sing | 1.08Å | 1.08Å | |
| N7 | H39 | sing | 0.97Å | 1.00Å | |
| N10 | H40 | sing | 0.97Å | 1.00Å | |
| C17 | H44 | sing | 1.08Å | 1.08Å | |
| C18 | H45 | sing | 1.08Å | 1.08Å | |
| N20 | H46 | sing | 0.97Å | 1.00Å | |
| C29 | H50 | sing | 1.08Å | 1.08Å | |
| C30 | H51 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F16 | C15 | C14 | 118.6° | 119.9° |
| F16 | C15 | C17 | 118.5° | 120.0° |
| C14 | C15 | C17 | 122.9° | 120.0° |
| C15 | C14 | C13 | 119.1° | 120.1° |
| C15 | C14 | H43 | 120.5° | 120.0° |
| C15 | C17 | C11 | 118.7° | 119.9° |
| C15 | C17 | H44 | 120.6° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.1° |
| C14 | C13 | H42 | 120.1° | 120.0° |
| C13 | C14 | H43 | 120.5° | 119.9° |
| C17 | C11 | C12 | 119.5° | 119.9° |
| C17 | C11 | N10 | 122.8° | 120.1° |
| C11 | C17 | H44 | 120.6° | 120.0° |
| C13 | C12 | C11 | 120.0° | 119.9° |
| C13 | C12 | H41 | 120.0° | 120.0° |
| C12 | C13 | H42 | 120.1° | 119.9° |
| C24 | N25 | C26 | 106.5° | 109.8° |
| N25 | C24 | C23 | 109.9° | 108.2° |
| N25 | C24 | H47 | 125.1° | 125.9° |
| N25 | C26 | C27 | 131.8° | 131.8° |
| N25 | C26 | N31 | 110.6° | 108.6° |
| C12 | C11 | N10 | 117.7° | 120.1° |
| C11 | C12 | H41 | 120.0° | 120.0° |
| C11 | N10 | C8 | 127.7° | 120.1° |
| C11 | N10 | H40 | 116.1° | 120.0° |
| C24 | C23 | N31 | 106.3° | 106.4° |
| C24 | C23 | C21 | 130.2° | 126.8° |
| C23 | C24 | H47 | 125.1° | 125.9° |
| O9 | C8 | N10 | 121.9° | 120.0° |
| O9 | C8 | N7 | 123.6° | 120.0° |
| C27 | C26 | N31 | 117.7° | 119.6° |
| C26 | C27 | C28 | 120.3° | 119.4° |
| C26 | C27 | H48 | 119.9° | 120.3° |
| C26 | N31 | C23 | 106.8° | 106.9° |
| C26 | N31 | C30 | 121.1° | 120.7° |
| C27 | C28 | C29 | 120.2° | 119.6° |
| C28 | C27 | H48 | 119.8° | 120.3° |
| C27 | C28 | H49 | 119.9° | 120.2° |
| N10 | C8 | N7 | 114.4° | 120.1° |
| C8 | N10 | H40 | 116.1° | 120.0° |
| C8 | N7 | C6 | 122.8° | 120.1° |
| C8 | N7 | H39 | 118.6° | 120.0° |
| N31 | C23 | C21 | 123.5° | 126.8° |
| C23 | N31 | C30 | 132.1° | 132.4° |
| C23 | C21 | N20 | 117.2° | 120.0° |
| C23 | C21 | O22 | 121.0° | 120.0° |
| N31 | C30 | C29 | 120.7° | 120.6° |
| N31 | C30 | H51 | 119.6° | 119.7° |
| C21 | N20 | C19 | 125.4° | 120.0° |
| N20 | C21 | O22 | 121.8° | 120.0° |
| C21 | N20 | H46 | 117.3° | 120.1° |
| N20 | C19 | C18 | 119.1° | 120.1° |
| N20 | C19 | C2 | 121.1° | 120.1° |
| C19 | N20 | H46 | 117.3° | 119.9° |
| C28 | C29 | C30 | 120.0° | 120.1° |
| C29 | C28 | H49 | 119.9° | 120.2° |
| C28 | C29 | H50 | 120.0° | 119.9° |
| N7 | C6 | C5 | 112.8° | 109.5° |
| N7 | C6 | H38 | 108.6° | 109.5° |
| N7 | C6 | H37 | 108.6° | 109.5° |
| C6 | N7 | H39 | 118.6° | 120.0° |
| C18 | C19 | C2 | 119.9° | 119.8° |
| C19 | C18 | C5 | 121.7° | 119.9° |
| C19 | C18 | H45 | 119.2° | 120.1° |
| C19 | C2 | C1 | 121.8° | 120.0° |
| C19 | C2 | C3 | 118.7° | 119.9° |
| C18 | C5 | C6 | 120.3° | 119.9° |
| C18 | C5 | C4 | 118.5° | 120.1° |
| C5 | C18 | H45 | 119.2° | 120.0° |
| C30 | C29 | H50 | 120.0° | 119.9° |
| C29 | C30 | H51 | 119.7° | 119.6° |
| C6 | C5 | C4 | 121.2° | 120.0° |
| C5 | C6 | H38 | 108.6° | 109.5° |
| C5 | C6 | H37 | 108.6° | 109.4° |
| C5 | C4 | C3 | 120.5° | 120.2° |
| C5 | C4 | H36 | 119.8° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.1° |
| C2 | C1 | H34 | 109.5° | 109.5° |
| C2 | C1 | H33 | 109.5° | 109.5° |
| C2 | C1 | H32 | 109.5° | 109.4° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C2 | C3 | H35 | 119.6° | 119.9° |
| C4 | C3 | H35 | 119.6° | 120.0° |
| C3 | C4 | H36 | 119.8° | 119.9° |
| H34 | C1 | H33 | 109.5° | 109.4° |
| H34 | C1 | H32 | 109.4° | 109.4° |
| H33 | C1 | H32 | 109.5° | 109.5° |
| H38 | C6 | H37 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F16 | C15 | C14 | C17 | 180.0° | 179.7° |
| F16 | C15 | C14 | C13 | 180.0° | 180.0° |
| F16 | C15 | C17 | C11 | 180.0° | 179.8° |
| F16 | C15 | C14 | H43 | 0.1° | 0.1° |
| F16 | C15 | C17 | H44 | 0.0° | 0.3° |
| C15 | C14 | C13 | H43 | 180.0° | 180.0° |
| C14 | C15 | C17 | C11 | 0.0° | 0.6° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H42 | 180.0° | 180.0° |
| C14 | C15 | C17 | H44 | 180.0° | 180.0° |
| C17 | C15 | C14 | C13 | 0.0° | 0.3° |
| C15 | C17 | C11 | H44 | 180.0° | 179.5° |
| C15 | C17 | C11 | C12 | 0.0° | 0.5° |
| C15 | C17 | C11 | N10 | 180.0° | 179.7° |
| C17 | C15 | C14 | H43 | 179.9° | 179.7° |
| C14 | C13 | C12 | H42 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H41 | 180.0° | 180.0° |
| C17 | C11 | C12 | C13 | 0.0° | 0.2° |
| C17 | C11 | C12 | N10 | 180.0° | 179.7° |
| C17 | C11 | N10 | C8 | 26.7° | 35.7° |
| C17 | C11 | C12 | H41 | 180.0° | 179.8° |
| C17 | C11 | N10 | H40 | 153.3° | 144.3° |
| C13 | C12 | C11 | H41 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 180.0° | 180.0° |
| C12 | C13 | C14 | H43 | 179.9° | 180.0° |
| N25 | C24 | C23 | H47 | 180.0° | 179.9° |
| C24 | N25 | C26 | C27 | 179.9° | 180.0° |
| C24 | N25 | C26 | N31 | 0.0° | 0.1° |
| N25 | C24 | C23 | N31 | 0.0° | 0.0° |
| N25 | C24 | C23 | C21 | 179.9° | 179.7° |
| C26 | N25 | C24 | C23 | 0.0° | 0.1° |
| N25 | C26 | C27 | N31 | 179.9° | 179.9° |
| N25 | C26 | C27 | C28 | 180.0° | 180.0° |
| N25 | C26 | N31 | C23 | 0.0° | 0.1° |
| N25 | C26 | N31 | C30 | 180.0° | 179.8° |
| C26 | N25 | C24 | H47 | 179.9° | 180.0° |
| N25 | C26 | C27 | H48 | 0.1° | 0.1° |
| C12 | C11 | N10 | C8 | 153.3° | 144.6° |
| C11 | C12 | C13 | H42 | 180.0° | 180.0° |
| C12 | C11 | N10 | H40 | 26.7° | 35.4° |
| C12 | C11 | C17 | H44 | 180.0° | 180.0° |
| C11 | N10 | C8 | O9 | 13.4° | 4.8° |
| C11 | N10 | C8 | H40 | 180.0° | 180.0° |
| C11 | N10 | C8 | N7 | 166.6° | 175.2° |
| N10 | C11 | C12 | H41 | 0.0° | 0.0° |
| N10 | C11 | C17 | H44 | 0.0° | 0.3° |
| C24 | C23 | N31 | C26 | 0.0° | 0.0° |
| C24 | C23 | N31 | C21 | 179.9° | 179.7° |
| C24 | C23 | N31 | C30 | 179.9° | 179.7° |
| C24 | C23 | C21 | N20 | 5.4° | 173.2° |
| C24 | C23 | C21 | O22 | 174.6° | 6.8° |
| O9 | C8 | N10 | N7 | 180.0° | 179.9° |
| O9 | C8 | N7 | C6 | 8.4° | 0.0° |
| O9 | C8 | N7 | H39 | 171.6° | 180.0° |
| O9 | C8 | N10 | H40 | 166.6° | 175.2° |
| C26 | C27 | C28 | H48 | 180.0° | 179.9° |
| C27 | C26 | N31 | C23 | 179.9° | 180.0° |
| C27 | C26 | N31 | C30 | 0.0° | 0.3° |
| C26 | C27 | C28 | C29 | 0.1° | 0.1° |
| C26 | C27 | C28 | H49 | 179.9° | 180.0° |
| N31 | C26 | C27 | C28 | 0.1° | 0.1° |
| C26 | N31 | C23 | C30 | 180.0° | 179.6° |
| C26 | N31 | C23 | C21 | 179.9° | 179.7° |
| C26 | N31 | C30 | C29 | 0.1° | 0.5° |
| N31 | C26 | C27 | H48 | 179.8° | 180.0° |
| C26 | N31 | C30 | H51 | 180.0° | 180.0° |
| C27 | C28 | C29 | H49 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.0° | 0.3° |
| C27 | C28 | C29 | H50 | 180.0° | 179.9° |
| N10 | C8 | N7 | C6 | 171.6° | 180.0° |
| N10 | C8 | N7 | H39 | 8.4° | 0.0° |
| C8 | N7 | C6 | H39 | 180.0° | 180.0° |
| C8 | N7 | C6 | C5 | 112.1° | 180.0° |
| C8 | N7 | C6 | H38 | 8.4° | 60.0° |
| C8 | N7 | C6 | H37 | 127.4° | 60.0° |
| N7 | C8 | N10 | H40 | 13.4° | 4.7° |
| N31 | C23 | C21 | N20 | 174.6° | 7.1° |
| N31 | C23 | C21 | O22 | 5.4° | 172.9° |
| C23 | N31 | C30 | C29 | 180.0° | 179.9° |
| N31 | C23 | C24 | H47 | 179.9° | 179.9° |
| C23 | N31 | C30 | H51 | 0.0° | 0.4° |
| C21 | C23 | N31 | C30 | 0.1° | 0.1° |
| C23 | C21 | N20 | O22 | 180.0° | 180.0° |
| C23 | C21 | N20 | C19 | 169.8° | 175.0° |
| C21 | C23 | C24 | H47 | 0.1° | 0.3° |
| C23 | C21 | N20 | H46 | 10.2° | 5.0° |
| N31 | C30 | C29 | C28 | 0.1° | 0.5° |
| N31 | C30 | C29 | H51 | 180.0° | 179.5° |
| N31 | C30 | C29 | H50 | 179.9° | 179.7° |
| C21 | N20 | C19 | H46 | 180.0° | 180.0° |
| C21 | N20 | C19 | C18 | 55.4° | 19.6° |
| C21 | N20 | C19 | C2 | 124.6° | 160.5° |
| C19 | N20 | C21 | O22 | 10.2° | 5.0° |
| N20 | C19 | C18 | C2 | 180.0° | 180.0° |
| N20 | C19 | C18 | C5 | 180.0° | 180.0° |
| N20 | C19 | C2 | C1 | 0.0° | 0.0° |
| N20 | C19 | C2 | C3 | 180.0° | 179.7° |
| N20 | C19 | C18 | H45 | 0.1° | 0.1° |
| C28 | C29 | C30 | H50 | 180.0° | 179.8° |
| C29 | C28 | C27 | H48 | 179.8° | 180.0° |
| C28 | C29 | C30 | H51 | 179.9° | 180.0° |
| O22 | C21 | N20 | H46 | 169.8° | 175.0° |
| N7 | C6 | C5 | C18 | 129.1° | 89.7° |
| N7 | C6 | C5 | H38 | 120.5° | 120.1° |
| N7 | C6 | C5 | H37 | 120.5° | 120.0° |
| N7 | C6 | C5 | C4 | 50.9° | 90.0° |
| N7 | C6 | H38 | H37 | 118.5° | 120.0° |
| C19 | C18 | C5 | H45 | 180.0° | 179.9° |
| C19 | C18 | C5 | C6 | 180.0° | 180.0° |
| C19 | C18 | C5 | C4 | 0.0° | 0.2° |
| C18 | C19 | C2 | C1 | 180.0° | 180.0° |
| C18 | C19 | C2 | C3 | 0.0° | 0.3° |
| C18 | C19 | N20 | H46 | 124.6° | 160.4° |
| C2 | C19 | C18 | C5 | 0.0° | 0.1° |
| C19 | C2 | C1 | C3 | 180.0° | 179.7° |
| C19 | C2 | C3 | C4 | 0.0° | 0.3° |
| C19 | C2 | C1 | H34 | 90.0° | 90.3° |
| C19 | C2 | C1 | H33 | 150.0° | 29.7° |
| C19 | C2 | C1 | H32 | 30.0° | 149.7° |
| C19 | C2 | C3 | H35 | 180.0° | 179.7° |
| C2 | C19 | C18 | H45 | 180.0° | 180.0° |
| C2 | C19 | N20 | H46 | 55.4° | 19.5° |
| C18 | C5 | C6 | C4 | 180.0° | 179.7° |
| C18 | C5 | C4 | C3 | 0.0° | 0.2° |
| C18 | C5 | C6 | H38 | 8.6° | 30.3° |
| C18 | C5 | C6 | H37 | 110.4° | 150.2° |
| C18 | C5 | C4 | H36 | 180.0° | 180.0° |
| C30 | C29 | C28 | H49 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 180.0° | 180.0° |
| C5 | C6 | H38 | H37 | 118.5° | 119.9° |
| C6 | C5 | C4 | H36 | 0.0° | 0.3° |
| C5 | C6 | N7 | H39 | 67.9° | 0.0° |
| C6 | C5 | C18 | H45 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H36 | 180.0° | 179.7° |
| C5 | C4 | C3 | H35 | 180.0° | 180.0° |
| C4 | C5 | C6 | H38 | 171.4° | 150.0° |
| C4 | C5 | C6 | H37 | 69.6° | 30.0° |
| C4 | C5 | C18 | H45 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | C1 | H34 | H33 | 120.0° | 120.1° |
| C2 | C1 | H34 | H32 | 120.0° | 120.0° |
| C2 | C1 | H33 | H32 | 120.0° | 120.0° |
| C1 | C2 | C3 | H35 | 0.0° | 0.1° |
| C2 | C3 | C4 | H35 | 180.0° | 180.0° |
| C3 | C2 | C1 | H34 | 90.0° | 90.0° |
| C3 | C2 | C1 | H33 | 30.0° | 150.0° |
| C3 | C2 | C1 | H32 | 150.0° | 30.0° |
| C2 | C3 | C4 | H36 | 180.0° | 179.7° |
| H34 | C1 | H33 | H32 | 120.0° | 119.9° |
| H35 | C3 | C4 | H36 | 0.0° | 0.3° |
| H38 | C6 | N7 | H39 | 171.6° | 120.0° |
| H37 | C6 | N7 | H39 | 52.6° | 120.0° |
| H41 | C12 | C13 | H42 | 0.0° | 0.0° |
| H42 | C13 | C14 | H43 | 0.1° | 0.0° |
| H48 | C27 | C28 | H49 | 0.2° | 0.1° |
| H49 | C28 | C29 | H50 | 0.0° | 0.1° |
| H50 | C29 | C30 | H51 | 0.1° | 0.2° |
