NIL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O17 | C16 | doub | 1.22Å | 1.21Å | |
C16 | N14 | sing | 1.35Å | 1.34Å | |
C16 | C18 | sing | 1.48Å | 1.48Å | |
N14 | C11 | sing | 1.40Å | 1.39Å | |
C11 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
C8 | N51 | sing | 1.40Å | 1.40Å | Aromatic |
C8 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
N51 | C56 | sing | 1.37Å | 1.39Å | Aromatic |
N51 | C52 | sing | 1.36Å | 1.34Å | Aromatic |
C56 | C55 | doub | 1.35Å | 1.35Å | Aromatic |
C55 | C58 | sing | 1.51Å | 1.51Å | |
C55 | N54 | sing | 1.34Å | 1.35Å | Aromatic |
N54 | C52 | doub | 1.31Å | 1.31Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
C12 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
C5 | C2 | sing | 1.51Å | 1.49Å | |
C2 | F4 | sing | 1.40Å | 1.35Å | |
C2 | F3 | sing | 1.40Å | 1.33Å | |
C2 | F1 | sing | 1.40Å | 1.35Å | |
C18 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
C18 | C19 | sing | 1.40Å | 1.37Å | Aromatic |
C25 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C27 | sing | 1.51Å | 1.52Å | |
C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
C21 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
C21 | N31 | sing | 1.40Å | 1.40Å | |
N31 | C33 | sing | 1.39Å | 1.40Å | |
C33 | N40 | doub | 1.33Å | 1.33Å | Aromatic |
C33 | N34 | sing | 1.32Å | 1.36Å | Aromatic |
N40 | C38 | sing | 1.32Å | 1.35Å | Aromatic |
C38 | C36 | doub | 1.38Å | 1.34Å | Aromatic |
C36 | C35 | sing | 1.40Å | 1.35Å | Aromatic |
C35 | N34 | doub | 1.33Å | 1.34Å | Aromatic |
C35 | C41 | sing | 1.48Å | 1.49Å | Aromatic |
C41 | C49 | doub | 1.40Å | 1.40Å | Aromatic |
C41 | C42 | sing | 1.39Å | 1.41Å | Aromatic |
C49 | C47 | sing | 1.38Å | 1.39Å | Aromatic |
C47 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
C45 | N44 | sing | 1.32Å | 1.34Å | Aromatic |
N44 | C42 | doub | 1.32Å | 1.34Å | Aromatic |
N14 | HN14 | sing | 0.97Å | 1.00Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C56 | H56 | sing | 1.08Å | 1.08Å | |
C58 | H58 | sing | 1.09Å | 1.10Å | |
C58 | H58A | sing | 1.09Å | 1.10Å | |
C58 | H58B | sing | 1.09Å | 1.10Å | |
C52 | H52 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C27 | H27 | sing | 1.09Å | 1.10Å | |
C27 | H27A | sing | 1.09Å | 1.10Å | |
C27 | H27B | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
N31 | HN31 | sing | 0.97Å | 1.00Å | |
C38 | H38 | sing | 1.08Å | 1.08Å | |
C36 | H36 | sing | 1.08Å | 1.08Å | |
C49 | H49 | sing | 1.08Å | 1.08Å | |
C47 | H47 | sing | 1.08Å | 1.08Å | |
C45 | H45 | sing | 1.08Å | 1.08Å | |
C42 | H42 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O17 | C16 | N14 | 127.1° | 120.0° |
O17 | C16 | C18 | 115.4° | 120.0° |
N14 | C16 | C18 | 116.2° | 120.0° |
C16 | N14 | C11 | 126.0° | 120.0° |
C16 | N14 | HN14 | 117.0° | 120.0° |
C16 | C18 | C25 | 124.8° | 120.1° |
C16 | C18 | C19 | 117.5° | 120.1° |
N14 | C11 | C9 | 120.9° | 120.0° |
N14 | C11 | C12 | 120.6° | 120.0° |
C11 | N14 | HN14 | 117.0° | 119.9° |
C9 | C11 | C12 | 118.3° | 120.0° |
C11 | C9 | C8 | 121.3° | 119.8° |
C11 | C9 | H9 | 119.3° | 120.1° |
C11 | C12 | C5 | 120.0° | 120.0° |
C11 | C12 | H12 | 120.0° | 120.0° |
C9 | C8 | N51 | 121.7° | 120.0° |
C9 | C8 | C6 | 119.5° | 119.9° |
C8 | C9 | H9 | 119.4° | 120.1° |
N51 | C8 | C6 | 118.7° | 120.1° |
C8 | N51 | C56 | 128.9° | 126.5° |
C8 | N51 | C52 | 126.8° | 126.4° |
C8 | C6 | C5 | 121.0° | 120.1° |
C8 | C6 | H6 | 119.5° | 120.0° |
C56 | N51 | C52 | 104.2° | 107.1° |
N51 | C56 | C55 | 108.2° | 106.9° |
N51 | C56 | H56 | 125.9° | 126.6° |
N51 | C52 | N54 | 112.5° | 108.5° |
N51 | C52 | H52 | 123.8° | 125.8° |
C56 | C55 | C58 | 128.0° | 125.9° |
C56 | C55 | N54 | 107.9° | 108.2° |
C55 | C56 | H56 | 125.9° | 126.6° |
C58 | C55 | N54 | 124.1° | 125.9° |
C55 | C58 | H58 | 109.5° | 109.5° |
C55 | C58 | H58A | 109.4° | 109.4° |
C55 | C58 | H58B | 109.4° | 109.5° |
C55 | N54 | C52 | 107.2° | 109.4° |
N54 | C52 | H52 | 123.8° | 125.7° |
C6 | C5 | C12 | 119.5° | 120.1° |
C6 | C5 | C2 | 121.6° | 119.9° |
C5 | C6 | H6 | 119.5° | 119.9° |
C12 | C5 | C2 | 118.9° | 120.0° |
C5 | C12 | H12 | 120.0° | 120.0° |
C5 | C2 | F4 | 115.0° | 109.4° |
C5 | C2 | F3 | 111.1° | 109.5° |
C5 | C2 | F1 | 112.3° | 109.5° |
F4 | C2 | F3 | 101.9° | 109.5° |
F4 | C2 | F1 | 103.4° | 109.4° |
F3 | C2 | F1 | 112.5° | 109.5° |
C25 | C18 | C19 | 116.3° | 119.7° |
C18 | C25 | C23 | 121.4° | 120.0° |
C18 | C25 | H25 | 119.3° | 120.0° |
C18 | C19 | C21 | 122.8° | 119.8° |
C18 | C19 | H19 | 118.6° | 120.1° |
C25 | C23 | C22 | 121.2° | 120.2° |
C23 | C25 | H25 | 119.3° | 120.0° |
C25 | C23 | H23 | 119.4° | 119.9° |
C23 | C22 | C27 | 120.7° | 119.9° |
C23 | C22 | C21 | 117.6° | 120.2° |
C22 | C23 | H23 | 119.4° | 119.9° |
C27 | C22 | C21 | 121.7° | 119.9° |
C22 | C27 | H27 | 109.5° | 109.5° |
C22 | C27 | H27A | 109.5° | 109.5° |
C22 | C27 | H27B | 109.5° | 109.5° |
C22 | C21 | C19 | 120.3° | 120.0° |
C22 | C21 | N31 | 118.4° | 120.0° |
C19 | C21 | N31 | 120.6° | 120.0° |
C21 | C19 | H19 | 118.6° | 120.1° |
C21 | N31 | C33 | 119.5° | 120.0° |
C21 | N31 | HN31 | 120.3° | 120.0° |
N31 | C33 | N40 | 128.9° | 119.1° |
N31 | C33 | N34 | 107.7° | 119.2° |
C33 | N31 | HN31 | 120.3° | 120.0° |
N40 | C33 | N34 | 123.4° | 121.7° |
C33 | N40 | C38 | 116.7° | 121.0° |
C33 | N34 | C35 | 117.7° | 120.6° |
N40 | C38 | C36 | 122.6° | 119.3° |
N40 | C38 | H38 | 118.7° | 120.4° |
C38 | C36 | C35 | 118.4° | 118.4° |
C36 | C38 | H38 | 118.7° | 120.3° |
C38 | C36 | H36 | 120.8° | 120.8° |
C36 | C35 | N34 | 121.1° | 119.0° |
C36 | C35 | C41 | 123.2° | 120.5° |
C35 | C36 | H36 | 120.8° | 120.8° |
N34 | C35 | C41 | 115.6° | 120.5° |
C35 | C41 | C49 | 121.6° | 120.5° |
C35 | C41 | C42 | 120.5° | 120.5° |
C49 | C41 | C42 | 117.9° | 118.9° |
C41 | C49 | C47 | 119.1° | 118.3° |
C41 | C49 | H49 | 120.4° | 120.9° |
C41 | C42 | N44 | 123.3° | 120.6° |
C41 | C42 | H42 | 118.4° | 119.7° |
C49 | C47 | C45 | 118.4° | 119.3° |
C47 | C49 | H49 | 120.5° | 120.8° |
C49 | C47 | H47 | 120.8° | 120.4° |
C47 | C45 | N44 | 123.8° | 121.0° |
C45 | C47 | H47 | 120.8° | 120.3° |
C47 | C45 | H45 | 118.1° | 119.4° |
C45 | N44 | C42 | 117.5° | 121.9° |
N44 | C45 | H45 | 118.1° | 119.6° |
N44 | C42 | H42 | 118.3° | 119.7° |
H58 | C58 | H58A | 109.5° | 109.5° |
H58 | C58 | H58B | 109.4° | 109.5° |
H58A | C58 | H58B | 109.5° | 109.5° |
H27 | C27 | H27A | 109.4° | 109.4° |
H27 | C27 | H27B | 109.5° | 109.4° |
H27A | C27 | H27B | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O17 | C16 | N14 | C18 | 166.3° | 179.7° |
O17 | C16 | N14 | C11 | 9.5° | 4.0° |
O17 | C16 | C18 | C25 | 168.3° | 180.0° |
O17 | C16 | C18 | C19 | 2.1° | 0.3° |
O17 | C16 | N14 | HN14 | 170.5° | 176.0° |
C16 | N14 | C11 | HN14 | 180.0° | 180.0° |
C16 | N14 | C11 | C9 | 154.8° | 35.2° |
C16 | N14 | C11 | C12 | 31.0° | 145.0° |
N14 | C16 | C18 | C25 | 0.4° | 0.3° |
N14 | C16 | C18 | C19 | 165.8° | 179.5° |
C18 | C16 | N14 | C11 | 175.8° | 176.3° |
C16 | C18 | C25 | C19 | 166.4° | 179.8° |
C16 | C18 | C25 | C23 | 173.9° | 180.0° |
C16 | C18 | C19 | C21 | 173.8° | 179.7° |
C18 | C16 | N14 | HN14 | 4.2° | 3.7° |
C16 | C18 | C25 | H25 | 6.0° | 0.0° |
C16 | C18 | C19 | H19 | 6.2° | 0.1° |
N14 | C11 | C9 | C12 | 174.4° | 179.8° |
N14 | C11 | C9 | C8 | 179.5° | 180.0° |
N14 | C11 | C12 | C5 | 178.5° | 179.7° |
N14 | C11 | C9 | H9 | 0.5° | 0.1° |
N14 | C11 | C12 | H12 | 1.4° | 0.1° |
C11 | C9 | C8 | H9 | 180.0° | 180.0° |
C11 | C9 | C8 | N51 | 178.0° | 179.9° |
C11 | C9 | C8 | C6 | 3.7° | 0.0° |
C9 | C11 | C12 | C5 | 7.1° | 0.5° |
C9 | C11 | N14 | HN14 | 25.2° | 144.8° |
C9 | C11 | C12 | H12 | 172.9° | 179.7° |
C12 | C11 | C9 | C8 | 6.1° | 0.2° |
C11 | C12 | C5 | C6 | 5.8° | 0.6° |
C11 | C12 | C5 | H12 | 180.0° | 179.7° |
C11 | C12 | C5 | C2 | 177.3° | 179.7° |
C12 | C11 | N14 | HN14 | 149.0° | 35.0° |
C12 | C11 | C9 | H9 | 173.9° | 179.7° |
C9 | C8 | N51 | C6 | 178.3° | 179.9° |
C9 | C8 | N51 | C56 | 21.7° | 0.1° |
C9 | C8 | N51 | C52 | 163.4° | 179.7° |
C9 | C8 | C6 | C5 | 2.3° | 0.0° |
C9 | C8 | C6 | H6 | 177.7° | 180.0° |
C8 | N51 | C56 | C52 | 175.8° | 179.8° |
C8 | N51 | C56 | C55 | 176.1° | 180.0° |
C8 | N51 | C52 | N54 | 177.7° | 179.8° |
N51 | C8 | C6 | C5 | 179.4° | 179.9° |
N51 | C8 | C9 | H9 | 2.0° | 0.1° |
C8 | N51 | C56 | H56 | 3.9° | 0.0° |
C8 | N51 | C52 | H52 | 2.3° | 0.0° |
N51 | C8 | C6 | H6 | 0.6° | 0.1° |
C6 | C8 | N51 | C56 | 156.7° | 180.0° |
C6 | C8 | N51 | C52 | 18.3° | 0.2° |
C8 | C6 | C5 | H6 | 180.0° | 180.0° |
C8 | C6 | C5 | C12 | 3.3° | 0.3° |
C8 | C6 | C5 | C2 | 179.9° | 179.9° |
C6 | C8 | C9 | H9 | 176.3° | 179.9° |
N51 | C56 | C55 | H56 | 180.0° | 179.9° |
N51 | C56 | C55 | C58 | 179.1° | 180.0° |
N51 | C56 | C55 | N54 | 1.3° | 0.0° |
C56 | N51 | C52 | N54 | 1.8° | 0.4° |
C56 | N51 | C52 | H52 | 178.2° | 179.7° |
C52 | N51 | C56 | C55 | 0.2° | 0.3° |
N51 | C52 | N54 | C55 | 2.7° | 0.4° |
N51 | C52 | N54 | H52 | 180.0° | 179.9° |
C52 | N51 | C56 | H56 | 179.8° | 179.8° |
C56 | C55 | C58 | N54 | 177.4° | 179.9° |
C56 | C55 | N54 | C52 | 2.4° | 0.2° |
C56 | C55 | C58 | H58 | 57.4° | 90.0° |
C56 | C55 | C58 | H58A | 177.4° | 150.1° |
C56 | C55 | C58 | H58B | 62.6° | 30.0° |
C58 | C55 | N54 | C52 | 179.8° | 179.7° |
C58 | C55 | C56 | H56 | 1.0° | 0.1° |
C55 | C58 | H58 | H58A | 120.0° | 120.0° |
C55 | C58 | H58 | H58B | 120.0° | 120.0° |
C55 | C58 | H58A | H58B | 120.0° | 120.0° |
N54 | C55 | C56 | H56 | 178.7° | 180.0° |
N54 | C55 | C58 | H58 | 120.0° | 90.0° |
N54 | C55 | C58 | H58A | 0.0° | 30.0° |
N54 | C55 | C58 | H58B | 120.0° | 150.0° |
C55 | N54 | C52 | H52 | 177.4° | 179.8° |
C6 | C5 | C12 | C2 | 176.9° | 179.8° |
C6 | C5 | C2 | F4 | 134.7° | 90.0° |
C6 | C5 | C2 | F3 | 19.6° | 150.0° |
C6 | C5 | C2 | F1 | 107.4° | 29.9° |
C6 | C5 | C12 | H12 | 174.2° | 179.7° |
C12 | C5 | C2 | F4 | 42.2° | 89.7° |
C12 | C5 | C2 | F3 | 157.3° | 30.2° |
C12 | C5 | C2 | F1 | 75.8° | 150.3° |
C12 | C5 | C6 | H6 | 176.7° | 179.7° |
C5 | C2 | F4 | F3 | 120.3° | 120.0° |
C5 | C2 | F4 | F1 | 122.9° | 120.0° |
C5 | C2 | F3 | F1 | 126.9° | 120.1° |
C2 | C5 | C6 | H6 | 0.1° | 0.1° |
C2 | C5 | C12 | H12 | 2.7° | 0.1° |
F4 | C2 | F3 | F1 | 110.1° | 120.0° |
C18 | C25 | C23 | H25 | 180.0° | 180.0° |
C18 | C25 | C23 | C22 | 4.1° | 0.0° |
C25 | C18 | C19 | C21 | 6.5° | 0.5° |
C18 | C25 | C23 | H23 | 176.0° | 180.0° |
C25 | C18 | C19 | H19 | 173.6° | 179.7° |
C19 | C18 | C25 | C23 | 7.6° | 0.2° |
C18 | C19 | C21 | C22 | 1.7° | 0.5° |
C18 | C19 | C21 | H19 | 180.0° | 179.8° |
C18 | C19 | C21 | N31 | 168.3° | 179.8° |
C19 | C18 | C25 | H25 | 172.4° | 179.8° |
C25 | C23 | C22 | H23 | 180.0° | 180.0° |
C25 | C23 | C22 | C27 | 179.7° | 179.9° |
C25 | C23 | C22 | C21 | 0.9° | 0.0° |
C23 | C22 | C27 | C21 | 178.7° | 179.9° |
C23 | C22 | C21 | C19 | 2.1° | 0.3° |
C23 | C22 | C21 | N31 | 172.3° | 180.0° |
C22 | C23 | C25 | H25 | 175.9° | 180.0° |
C23 | C22 | C27 | H27 | 140.3° | 90.0° |
C23 | C22 | C27 | H27A | 99.7° | 149.9° |
C23 | C22 | C27 | H27B | 20.3° | 30.0° |
C27 | C22 | C21 | C19 | 179.2° | 179.8° |
C27 | C22 | C21 | N31 | 9.0° | 0.1° |
C27 | C22 | C23 | H23 | 0.3° | 0.1° |
C22 | C27 | H27 | H27A | 120.0° | 120.0° |
C22 | C27 | H27 | H27B | 120.0° | 120.0° |
C22 | C27 | H27A | H27B | 120.0° | 120.0° |
C22 | C21 | C19 | N31 | 170.0° | 179.7° |
C22 | C21 | N31 | C33 | 93.1° | 145.5° |
C21 | C22 | C23 | H23 | 179.0° | 180.0° |
C21 | C22 | C27 | H27 | 38.3° | 90.0° |
C21 | C22 | C27 | H27A | 81.6° | 30.0° |
C21 | C22 | C27 | H27B | 158.3° | 150.0° |
C22 | C21 | C19 | H19 | 178.3° | 179.7° |
C22 | C21 | N31 | HN31 | 86.9° | 34.5° |
C19 | C21 | N31 | C33 | 77.1° | 34.8° |
C19 | C21 | N31 | HN31 | 102.9° | 145.2° |
C21 | N31 | C33 | HN31 | 180.0° | 180.0° |
C21 | N31 | C33 | N40 | 4.0° | 3.7° |
C21 | N31 | C33 | N34 | 172.4° | 175.9° |
N31 | C21 | C19 | H19 | 11.7° | 0.0° |
N31 | C33 | N40 | N34 | 175.9° | 179.7° |
N31 | C33 | N40 | C38 | 177.8° | 180.0° |
N31 | C33 | N34 | C35 | 177.1° | 179.7° |
C33 | N40 | C38 | C36 | 2.7° | 0.1° |
N40 | C33 | N34 | C35 | 0.4° | 0.6° |
N40 | C33 | N31 | HN31 | 176.0° | 176.2° |
C33 | N40 | C38 | H38 | 177.3° | 180.0° |
N34 | C33 | N40 | C38 | 2.0° | 0.4° |
C33 | N34 | C35 | C36 | 0.5° | 0.5° |
C33 | N34 | C35 | C41 | 178.5° | 179.7° |
N34 | C33 | N31 | HN31 | 7.6° | 4.1° |
N40 | C38 | C36 | H38 | 180.0° | 179.9° |
N40 | C38 | C36 | C35 | 1.9° | 0.0° |
N40 | C38 | C36 | H36 | 178.1° | 180.0° |
C38 | C36 | C35 | H36 | 180.0° | 180.0° |
C38 | C36 | C35 | N34 | 0.2° | 0.3° |
C38 | C36 | C35 | C41 | 177.6° | 180.0° |
C36 | C35 | N34 | C41 | 178.0° | 179.8° |
C36 | C35 | C41 | C49 | 0.1° | 180.0° |
C36 | C35 | C41 | C42 | 179.1° | 0.2° |
C35 | C36 | C38 | H38 | 178.1° | 180.0° |
N34 | C35 | C41 | C49 | 177.8° | 0.2° |
N34 | C35 | C41 | C42 | 2.9° | 180.0° |
N34 | C35 | C36 | H36 | 179.8° | 179.8° |
C35 | C41 | C49 | C42 | 179.3° | 179.8° |
C35 | C41 | C49 | C47 | 178.8° | 180.0° |
C35 | C41 | C42 | N44 | 178.4° | 179.6° |
C41 | C35 | C36 | H36 | 2.4° | 0.0° |
C35 | C41 | C49 | H49 | 1.2° | 0.0° |
C35 | C41 | C42 | H42 | 1.6° | 0.0° |
C41 | C49 | C47 | H49 | 180.0° | 180.0° |
C41 | C49 | C47 | C45 | 1.3° | 0.0° |
C49 | C41 | C42 | N44 | 0.9° | 0.6° |
C41 | C49 | C47 | H47 | 178.7° | 180.0° |
C49 | C41 | C42 | H42 | 179.1° | 179.7° |
C42 | C41 | C49 | C47 | 0.5° | 0.2° |
C41 | C42 | N44 | C45 | 2.2° | 0.6° |
C41 | C42 | N44 | H42 | 180.0° | 179.7° |
C42 | C41 | C49 | H49 | 179.5° | 179.7° |
C49 | C47 | C45 | H47 | 180.0° | 180.0° |
C49 | C47 | C45 | N44 | 2.7° | 0.0° |
C49 | C47 | C45 | H45 | 177.3° | 180.0° |
C47 | C45 | N44 | H45 | 180.0° | 180.0° |
C47 | C45 | N44 | C42 | 3.1° | 0.3° |
C45 | C47 | C49 | H49 | 178.6° | 180.0° |
N44 | C45 | C47 | H47 | 177.3° | 180.0° |
C45 | N44 | C42 | H42 | 177.8° | 179.7° |
C42 | N44 | C45 | H45 | 176.9° | 179.7° |
H58 | C58 | H58A | H58B | 120.0° | 120.0° |
H25 | C25 | C23 | H23 | 4.1° | 0.0° |
H27 | C27 | H27A | H27B | 120.0° | 119.9° |
H38 | C38 | C36 | H36 | 1.9° | 0.1° |
H49 | C49 | C47 | H47 | 1.3° | 0.0° |
H47 | C47 | C45 | H45 | 2.7° | 0.0° |