JJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C6 | sing | 1.52Å | 1.50Å | |
| C1 | N2 | sing | 1.47Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C30 | N2 | sing | 1.46Å | 1.45Å | |
| N2 | C3 | sing | 1.35Å | 1.35Å | |
| C3 | N4 | sing | 1.34Å | 1.34Å | |
| C3 | O29 | doub | 1.22Å | 1.26Å | |
| C5 | N4 | sing | 1.36Å | 1.38Å | |
| N4 | C18 | sing | 1.40Å | 1.44Å | |
| C6 | C5 | doub | 1.36Å | 1.37Å | |
| C5 | C28 | sing | 1.51Å | 1.50Å | |
| C15 | C6 | sing | 1.41Å | 1.46Å | |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | C10 | sing | 1.43Å | 1.28Å | |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N14 | C13 | trip | 1.14Å | 1.16Å | |
| C17 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | O16 | doub | 1.21Å | 1.23Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | C20 | sing | 1.51Å | 1.50Å | |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| F26 | C24 | sing | 1.40Å | 1.33Å | |
| F27 | C24 | sing | 1.40Å | 1.33Å | |
| C24 | F25 | sing | 1.40Å | 1.32Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C31 | C30 | sing | 1.51Å | 1.53Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| O33 | C31 | doub | 1.21Å | 1.25Å | |
| C31 | O32 | sing | 1.34Å | 1.25Å | |
| O32 | HO32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C6 | 115.3° | 108.0° |
| C7 | C1 | N2 | 108.9° | 108.0° |
| C7 | C1 | H1 | 107.7° | 107.8° |
| C1 | C7 | C8 | 119.7° | 119.8° |
| C1 | C7 | C12 | 121.2° | 119.9° |
| C6 | C1 | N2 | 109.0° | 116.9° |
| C6 | C1 | H1 | 107.7° | 107.9° |
| C1 | C6 | C5 | 119.3° | 117.7° |
| C1 | C6 | C15 | 113.3° | 121.1° |
| N2 | C1 | H1 | 108.0° | 107.9° |
| C1 | N2 | C30 | 121.2° | 120.8° |
| C1 | N2 | C3 | 121.9° | 118.4° |
| C30 | N2 | C3 | 115.0° | 120.8° |
| N2 | C30 | C31 | 110.8° | 109.5° |
| N2 | C30 | H30 | 109.1° | 109.4° |
| N2 | C30 | H30A | 109.1° | 109.5° |
| N2 | C3 | N4 | 118.6° | 122.2° |
| N2 | C3 | O29 | 121.9° | 118.8° |
| N4 | C3 | O29 | 119.5° | 118.9° |
| C3 | N4 | C5 | 121.4° | 123.7° |
| C3 | N4 | C18 | 116.1° | 118.2° |
| C5 | N4 | C18 | 121.4° | 118.1° |
| N4 | C5 | C6 | 120.2° | 120.9° |
| N4 | C5 | C28 | 118.5° | 119.5° |
| N4 | C18 | C19 | 118.7° | 120.1° |
| N4 | C18 | C23 | 123.1° | 120.0° |
| C6 | C5 | C28 | 121.3° | 119.5° |
| C5 | C6 | C15 | 127.3° | 121.1° |
| C5 | C28 | H28 | 109.5° | 109.4° |
| C5 | C28 | H28A | 109.4° | 109.4° |
| C5 | C28 | H28B | 109.4° | 109.4° |
| C6 | C15 | C17 | 122.0° | 120.0° |
| C6 | C15 | O16 | 117.6° | 120.0° |
| C8 | C7 | C12 | 119.0° | 120.3° |
| C7 | C8 | C9 | 121.9° | 120.1° |
| C7 | C8 | H8 | 119.0° | 119.9° |
| C7 | C12 | C11 | 119.6° | 120.2° |
| C7 | C12 | H12 | 120.2° | 119.9° |
| C9 | C8 | H8 | 119.0° | 119.9° |
| C8 | C9 | C10 | 118.5° | 119.9° |
| C8 | C9 | H9 | 120.8° | 120.1° |
| C10 | C9 | H9 | 120.8° | 120.0° |
| C9 | C10 | C13 | 119.4° | 120.2° |
| C9 | C10 | C11 | 120.1° | 119.7° |
| C13 | C10 | C11 | 120.5° | 120.2° |
| C10 | C13 | N14 | 175.6° | 179.9° |
| C10 | C11 | C12 | 121.0° | 119.9° |
| C10 | C11 | H11 | 119.5° | 120.0° |
| C12 | C11 | H11 | 119.5° | 120.1° |
| C11 | C12 | H12 | 120.2° | 119.9° |
| C17 | C15 | O16 | 120.2° | 120.0° |
| C15 | C17 | H17 | 109.5° | 109.5° |
| C15 | C17 | H17A | 109.5° | 109.4° |
| C15 | C17 | H17B | 109.5° | 109.4° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.4° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| C19 | C18 | C23 | 118.2° | 119.9° |
| C18 | C19 | C20 | 120.8° | 120.0° |
| C18 | C19 | H19 | 119.6° | 120.0° |
| C18 | C23 | C22 | 122.4° | 119.9° |
| C18 | C23 | H23 | 118.8° | 120.0° |
| C20 | C19 | H19 | 119.6° | 120.0° |
| C19 | C20 | C24 | 117.2° | 120.0° |
| C19 | C20 | C21 | 121.3° | 120.0° |
| C24 | C20 | C21 | 121.5° | 119.9° |
| C20 | C24 | F26 | 112.0° | 109.5° |
| C20 | C24 | F27 | 105.5° | 109.5° |
| C20 | C24 | F25 | 108.1° | 109.5° |
| C20 | C21 | C22 | 119.0° | 120.1° |
| C20 | C21 | H21 | 120.5° | 119.9° |
| C22 | C21 | H21 | 120.5° | 120.0° |
| C21 | C22 | C23 | 118.3° | 120.1° |
| C21 | C22 | H22 | 120.8° | 120.0° |
| C23 | C22 | H22 | 120.9° | 119.9° |
| C22 | C23 | H23 | 118.8° | 120.1° |
| F26 | C24 | F27 | 109.4° | 109.5° |
| F26 | C24 | F25 | 109.8° | 109.5° |
| F27 | C24 | F25 | 112.0° | 109.4° |
| H28 | C28 | H28A | 109.5° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.5° |
| C31 | C30 | H30 | 109.1° | 109.5° |
| C31 | C30 | H30A | 109.1° | 109.5° |
| C30 | C31 | O33 | 118.2° | 120.0° |
| C30 | C31 | O32 | 119.6° | 120.0° |
| H30 | C30 | H30A | 109.5° | 109.4° |
| O33 | C31 | O32 | 122.2° | 120.0° |
| C31 | O32 | HO32 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C6 | N2 | 122.9° | 121.9° |
| C7 | C1 | C6 | H1 | 120.2° | 116.3° |
| C7 | C1 | N2 | H1 | 116.7° | 116.2° |
| C7 | C1 | N2 | C30 | 70.9° | 58.1° |
| C7 | C1 | N2 | C3 | 92.8° | 121.9° |
| C7 | C1 | C6 | C5 | 98.9° | 121.9° |
| C7 | C1 | C6 | C15 | 82.9° | 58.1° |
| C1 | C7 | C8 | C12 | 176.8° | 179.6° |
| C1 | C7 | C8 | C9 | 177.0° | 180.0° |
| C1 | C7 | C8 | H8 | 3.0° | 0.1° |
| C1 | C7 | C12 | C11 | 176.9° | 179.8° |
| C1 | C7 | C12 | H12 | 3.1° | 0.1° |
| C6 | C1 | N2 | H1 | 116.7° | 121.8° |
| C6 | C1 | N2 | C30 | 162.5° | 180.0° |
| C6 | C1 | N2 | C3 | 33.9° | 0.1° |
| C1 | C6 | C5 | N4 | 0.3° | 0.0° |
| C1 | C6 | C5 | C15 | 178.0° | 179.9° |
| C1 | C6 | C5 | C28 | 179.9° | 180.0° |
| C6 | C1 | C7 | C8 | 131.0° | 117.6° |
| C6 | C1 | C7 | C12 | 52.2° | 62.0° |
| C1 | C6 | C15 | C17 | 15.4° | 6.0° |
| C1 | C6 | C15 | O16 | 167.8° | 174.0° |
| C1 | N2 | C30 | C3 | 164.7° | 180.0° |
| C1 | N2 | C3 | N4 | 18.4° | 0.1° |
| C1 | N2 | C3 | O29 | 161.1° | 180.0° |
| N2 | C1 | C6 | C5 | 24.0° | 0.1° |
| N2 | C1 | C6 | C15 | 154.2° | 180.0° |
| N2 | C1 | C7 | C8 | 106.1° | 115.1° |
| N2 | C1 | C7 | C12 | 70.7° | 65.3° |
| C1 | N2 | C30 | C31 | 73.4° | 95.8° |
| C1 | N2 | C30 | H30 | 46.8° | 144.2° |
| C1 | N2 | C30 | H30A | 166.4° | 24.2° |
| H1 | C1 | N2 | C30 | 45.8° | 58.1° |
| H1 | C1 | N2 | C3 | 150.6° | 121.9° |
| H1 | C1 | C6 | C5 | 140.9° | 121.9° |
| H1 | C1 | C6 | C15 | 37.3° | 58.2° |
| H1 | C1 | C7 | C8 | 10.8° | 1.3° |
| H1 | C1 | C7 | C12 | 172.4° | 178.4° |
| C30 | N2 | C3 | N4 | 177.1° | 180.0° |
| C30 | N2 | C3 | O29 | 3.4° | 0.0° |
| N2 | C30 | C31 | H30 | 120.2° | 120.0° |
| N2 | C30 | C31 | H30A | 120.2° | 120.0° |
| N2 | C30 | H30 | H30A | 119.4° | 119.9° |
| N2 | C30 | C31 | O33 | 159.1° | 6.0° |
| N2 | C30 | C31 | O32 | 19.5° | 174.1° |
| N2 | C3 | N4 | O29 | 179.5° | 180.0° |
| N2 | C3 | N4 | C5 | 10.0° | 0.0° |
| N2 | C3 | N4 | C18 | 178.1° | 179.9° |
| C3 | N2 | C30 | C31 | 121.9° | 84.2° |
| C3 | N2 | C30 | H30 | 117.9° | 35.9° |
| C3 | N2 | C30 | H30A | 1.8° | 155.8° |
| C3 | N4 | C5 | C18 | 167.5° | 180.0° |
| C3 | N4 | C5 | C6 | 19.0° | 0.0° |
| C3 | N4 | C5 | C28 | 160.6° | 180.0° |
| C3 | N4 | C18 | C19 | 101.2° | 104.5° |
| C3 | N4 | C18 | C23 | 80.4° | 75.1° |
| O29 | C3 | N4 | C5 | 170.5° | 180.0° |
| O29 | C3 | N4 | C18 | 2.4° | 0.0° |
| N4 | C5 | C6 | C28 | 179.6° | 179.9° |
| N4 | C5 | C6 | C15 | 177.7° | 180.0° |
| C5 | N4 | C18 | C19 | 90.7° | 75.5° |
| C5 | N4 | C18 | C23 | 87.8° | 104.9° |
| N4 | C5 | C28 | H28 | 180.0° | 2.2° |
| N4 | C5 | C28 | H28A | 60.0° | 117.8° |
| N4 | C5 | C28 | H28B | 60.0° | 122.3° |
| C18 | N4 | C5 | C6 | 173.5° | 179.9° |
| C18 | N4 | C5 | C28 | 6.9° | 0.0° |
| N4 | C18 | C19 | C23 | 178.5° | 179.6° |
| N4 | C18 | C19 | C20 | 179.2° | 180.0° |
| N4 | C18 | C19 | H19 | 0.8° | 0.2° |
| N4 | C18 | C23 | C22 | 178.3° | 179.8° |
| N4 | C18 | C23 | H23 | 1.7° | 0.1° |
| C5 | C6 | C15 | C17 | 166.5° | 174.0° |
| C5 | C6 | C15 | O16 | 10.2° | 5.9° |
| C6 | C5 | C28 | H28 | 0.4° | 177.7° |
| C6 | C5 | C28 | H28A | 119.6° | 62.3° |
| C6 | C5 | C28 | H28B | 120.4° | 57.7° |
| C28 | C5 | C6 | C15 | 1.9° | 0.1° |
| C5 | C28 | H28 | H28A | 120.0° | 120.0° |
| C5 | C28 | H28 | H28B | 120.0° | 120.0° |
| C5 | C28 | H28A | H28B | 120.0° | 119.9° |
| C6 | C15 | C17 | O16 | 176.7° | 179.9° |
| C6 | C15 | C17 | H17 | 176.7° | 5.5° |
| C6 | C15 | C17 | H17A | 56.7° | 125.4° |
| C6 | C15 | C17 | H17B | 63.3° | 114.6° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.4° | 0.1° |
| C7 | C8 | C9 | H9 | 179.6° | 180.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.6° |
| C8 | C7 | C12 | H12 | 179.9° | 179.7° |
| C12 | C7 | C8 | C9 | 0.1° | 0.4° |
| C12 | C7 | C8 | H8 | 179.9° | 179.7° |
| C7 | C12 | C11 | C10 | 0.5° | 0.5° |
| C7 | C12 | C11 | H12 | 180.0° | 179.7° |
| C7 | C12 | C11 | H11 | 179.5° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C13 | 178.9° | 180.0° |
| C8 | C9 | C10 | C11 | 1.0° | 0.0° |
| H8 | C8 | C9 | C10 | 179.6° | 180.0° |
| H8 | C8 | C9 | H9 | 0.4° | 0.0° |
| C9 | C10 | C13 | C11 | 177.9° | 180.0° |
| C9 | C10 | C11 | C12 | 1.1° | 0.3° |
| C9 | C10 | C11 | H11 | 178.9° | 179.9° |
| C9 | C10 | C13 | N14 | 108.1° | 73.1° |
| H9 | C9 | C10 | C13 | 1.0° | 0.1° |
| H9 | C9 | C10 | C11 | 179.0° | 180.0° |
| C13 | C10 | C11 | C12 | 179.0° | 179.8° |
| C13 | C10 | C11 | H11 | 1.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 179.5° | 179.8° |
| C11 | C10 | C13 | N14 | 69.8° | 107.0° |
| H11 | C11 | C12 | H12 | 0.5° | 0.0° |
| C15 | C17 | H17 | H17A | 120.0° | 120.0° |
| C15 | C17 | H17 | H17B | 120.0° | 120.0° |
| C15 | C17 | H17A | H17B | 120.0° | 120.0° |
| O16 | C15 | C17 | H17 | 0.0° | 174.5° |
| O16 | C15 | C17 | H17A | 120.0° | 54.5° |
| O16 | C15 | C17 | H17B | 120.0° | 65.5° |
| H17 | C17 | H17A | H17B | 120.0° | 120.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C24 | 177.8° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.0° |
| C19 | C18 | C23 | C22 | 0.2° | 0.6° |
| C19 | C18 | C23 | H23 | 179.9° | 179.7° |
| C23 | C18 | C19 | C20 | 0.7° | 0.3° |
| C23 | C18 | C19 | H19 | 179.3° | 179.8° |
| C18 | C23 | C22 | C21 | 1.3° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.7° |
| C18 | C23 | C22 | H22 | 178.7° | 179.7° |
| C19 | C20 | C24 | C21 | 178.3° | 180.0° |
| C19 | C20 | C21 | C22 | 0.7° | 0.0° |
| C19 | C20 | C21 | H21 | 179.3° | 180.0° |
| C19 | C20 | C24 | F26 | 27.4° | 150.0° |
| C19 | C20 | C24 | F27 | 91.5° | 30.0° |
| C19 | C20 | C24 | F25 | 148.6° | 90.0° |
| H19 | C19 | C20 | C24 | 2.2° | 0.1° |
| H19 | C19 | C20 | C21 | 179.5° | 179.9° |
| C24 | C20 | C21 | C22 | 178.8° | 180.0° |
| C24 | C20 | C21 | H21 | 1.1° | 0.0° |
| C20 | C24 | F26 | F27 | 116.6° | 120.0° |
| C20 | C24 | F26 | F25 | 120.2° | 120.0° |
| C20 | C24 | F27 | F25 | 117.4° | 120.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.5° | 0.2° |
| C20 | C21 | C22 | H22 | 178.5° | 180.0° |
| C21 | C20 | C24 | F26 | 154.3° | 30.0° |
| C21 | C20 | C24 | F27 | 86.8° | 150.0° |
| C21 | C20 | C24 | F25 | 33.2° | 90.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C21 | C22 | C23 | H23 | 178.8° | 179.8° |
| H21 | C21 | C22 | C23 | 178.5° | 179.8° |
| H21 | C21 | C22 | H22 | 1.5° | 0.0° |
| H22 | C22 | C23 | H23 | 1.3° | 0.1° |
| F26 | C24 | F27 | F25 | 122.0° | 120.0° |
| H28 | C28 | H28A | H28B | 120.0° | 120.1° |
| C31 | C30 | H30 | H30A | 119.4° | 120.0° |
| C30 | C31 | O33 | O32 | 178.6° | 180.0° |
| C30 | C31 | O32 | HO32 | 178.6° | 180.0° |
| H30 | C30 | C31 | O33 | 38.9° | 114.0° |
| H30 | C30 | C31 | O32 | 139.7° | 65.9° |
| H30A | C30 | C31 | O33 | 80.7° | 126.0° |
| H30A | C30 | C31 | O32 | 100.6° | 54.1° |
| O33 | C31 | O32 | HO32 | 0.0° | 0.0° |
