KAV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F12 | C11 | sing | 1.40Å | 1.35Å | |
| F13 | C11 | sing | 1.40Å | 1.35Å | |
| C11 | C8 | sing | 1.51Å | 1.48Å | |
| C11 | F14 | sing | 1.40Å | 1.38Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N4 | sing | 1.40Å | 1.44Å | |
| N4 | C3 | sing | 1.38Å | 1.41Å | |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| C3 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | N15 | doub | 1.31Å | 1.30Å | Aromatic |
| N2 | C34 | sing | 1.39Å | 1.37Å | Aromatic |
| N15 | C16 | sing | 1.36Å | 1.33Å | Aromatic |
| C34 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C34 | C33 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C32 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | O19 | sing | 1.36Å | 1.39Å | |
| O19 | C20 | sing | 1.36Å | 1.33Å | |
| N31 | C20 | doub | 1.33Å | 1.34Å | Aromatic |
| N31 | C30 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C30 | N29 | doub | 1.32Å | 1.32Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| N29 | C22 | sing | 1.33Å | 1.37Å | Aromatic |
| C22 | N23 | sing | 1.39Å | 1.42Å | |
| N23 | C24 | sing | 1.35Å | 1.35Å | |
| O25 | C24 | doub | 1.21Å | 1.20Å | |
| C24 | C26 | sing | 1.51Å | 1.50Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N23 | H14 | sing | 0.97Å | 1.00Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F12 | C11 | F13 | 105.0° | 109.5° |
| F12 | C11 | C8 | 112.7° | 109.5° |
| F12 | C11 | F14 | 105.2° | 109.5° |
| F13 | C11 | C8 | 103.5° | 109.5° |
| F13 | C11 | F14 | 116.0° | 109.5° |
| C8 | C11 | F14 | 114.4° | 109.5° |
| C11 | C8 | C9 | 118.7° | 119.9° |
| C11 | C8 | C7 | 117.7° | 119.9° |
| C10 | C9 | C8 | 119.3° | 120.0° |
| C9 | C10 | C5 | 119.1° | 120.0° |
| C9 | C10 | H3 | 120.4° | 120.0° |
| C10 | C9 | H13 | 120.3° | 120.0° |
| C9 | C8 | C7 | 123.6° | 120.2° |
| C8 | C9 | H13 | 120.3° | 120.0° |
| C10 | C5 | C6 | 118.2° | 119.8° |
| C10 | C5 | N4 | 120.7° | 120.1° |
| C5 | C10 | H3 | 120.4° | 120.0° |
| C8 | C7 | C6 | 115.7° | 120.1° |
| C8 | C7 | H2 | 122.2° | 120.0° |
| C7 | C6 | C5 | 124.1° | 119.9° |
| C7 | C6 | H1 | 118.0° | 120.0° |
| C6 | C7 | H2 | 122.2° | 120.0° |
| C6 | C5 | N4 | 121.1° | 120.1° |
| C5 | C6 | H1 | 118.0° | 120.0° |
| C5 | N4 | C3 | 128.4° | 119.9° |
| C5 | N4 | H12 | 115.8° | 120.1° |
| N4 | C3 | N2 | 125.0° | 125.0° |
| N4 | C3 | N15 | 126.0° | 125.1° |
| C3 | N4 | H12 | 115.8° | 120.0° |
| C1 | N2 | C3 | 129.4° | 126.4° |
| C1 | N2 | C34 | 122.9° | 126.4° |
| N2 | C1 | H9 | 109.5° | 109.5° |
| N2 | C1 | H10 | 109.5° | 109.4° |
| N2 | C1 | H11 | 109.4° | 109.5° |
| N2 | C3 | N15 | 109.0° | 109.9° |
| C3 | N2 | C34 | 107.7° | 107.2° |
| C3 | N15 | C16 | 110.6° | 109.6° |
| N2 | C34 | C16 | 105.4° | 106.1° |
| N2 | C34 | C33 | 132.8° | 133.8° |
| N15 | C16 | C34 | 107.4° | 107.2° |
| N15 | C16 | C17 | 133.3° | 133.3° |
| C16 | C34 | C33 | 121.7° | 120.1° |
| C34 | C16 | C17 | 119.3° | 119.5° |
| C34 | C33 | C32 | 118.2° | 119.9° |
| C34 | C33 | H19 | 120.9° | 120.0° |
| C16 | C17 | C18 | 119.3° | 119.7° |
| C16 | C17 | H4 | 120.4° | 120.2° |
| C33 | C32 | C18 | 121.1° | 120.4° |
| C33 | C32 | H18 | 119.5° | 119.8° |
| C32 | C33 | H19 | 120.9° | 120.1° |
| C17 | C18 | C32 | 120.4° | 120.4° |
| C17 | C18 | O19 | 120.3° | 119.8° |
| C18 | C17 | H4 | 120.4° | 120.1° |
| C32 | C18 | O19 | 119.2° | 119.9° |
| C18 | C32 | H18 | 119.5° | 119.8° |
| C18 | O19 | C20 | 126.3° | 118.0° |
| O19 | C20 | N31 | 121.2° | 120.5° |
| O19 | C20 | C21 | 117.3° | 120.5° |
| C20 | N31 | C30 | 121.8° | 120.9° |
| N31 | C20 | C21 | 121.5° | 119.1° |
| N31 | C30 | N29 | 118.9° | 121.9° |
| N31 | C30 | H17 | 120.5° | 119.1° |
| C20 | C21 | C22 | 115.8° | 118.2° |
| C20 | C21 | H5 | 122.1° | 120.9° |
| C30 | N29 | C22 | 122.2° | 120.8° |
| N29 | C30 | H17 | 120.5° | 119.0° |
| C21 | C22 | N29 | 119.8° | 119.1° |
| C21 | C22 | N23 | 123.0° | 120.4° |
| C22 | C21 | H5 | 122.1° | 120.9° |
| N29 | C22 | N23 | 117.2° | 120.5° |
| C22 | N23 | C24 | 129.3° | 120.0° |
| C22 | N23 | H14 | 115.4° | 120.1° |
| N23 | C24 | O25 | 121.1° | 120.0° |
| N23 | C24 | C26 | 120.6° | 120.0° |
| C24 | N23 | H14 | 115.3° | 120.0° |
| O25 | C24 | C26 | 118.3° | 120.0° |
| C24 | C26 | C27 | 115.0° | 117.5° |
| C24 | C26 | C28 | 117.7° | 117.5° |
| C24 | C26 | H6 | 117.4° | 115.5° |
| C27 | C26 | C28 | 60.4° | 60.0° |
| C26 | C27 | C28 | 59.7° | 60.0° |
| C27 | C26 | H6 | 116.9° | 117.5° |
| C26 | C27 | H15 | 120.1° | 117.5° |
| C26 | C27 | H16 | 120.0° | 117.5° |
| C26 | C28 | C27 | 59.9° | 60.0° |
| C28 | C26 | H6 | 117.0° | 117.5° |
| C26 | C28 | H7 | 120.0° | 117.5° |
| C26 | C28 | H8 | 120.0° | 117.5° |
| C27 | C28 | H7 | 120.0° | 117.5° |
| C27 | C28 | H8 | 120.0° | 117.5° |
| C28 | C27 | H15 | 120.0° | 117.5° |
| C28 | C27 | H16 | 120.1° | 117.5° |
| H7 | C28 | H8 | 109.5° | 115.6° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F12 | C11 | F13 | C8 | 118.4° | 120.0° |
| F12 | C11 | F13 | F14 | 115.6° | 120.0° |
| F12 | C11 | C8 | F14 | 120.1° | 120.0° |
| F12 | C11 | C8 | C9 | 86.9° | 30.0° |
| F12 | C11 | C8 | C7 | 93.2° | 150.0° |
| F13 | C11 | C8 | F14 | 127.1° | 120.0° |
| F13 | C11 | C8 | C9 | 26.0° | 150.0° |
| F13 | C11 | C8 | C7 | 153.9° | 30.0° |
| C11 | C8 | C9 | C10 | 179.8° | 179.8° |
| C11 | C8 | C9 | C7 | 179.9° | 180.0° |
| C11 | C8 | C7 | C6 | 180.0° | 179.9° |
| C11 | C8 | C7 | H2 | 0.1° | 0.0° |
| C11 | C8 | C9 | H13 | 0.2° | 0.3° |
| F14 | C11 | C8 | C9 | 153.1° | 90.0° |
| F14 | C11 | C8 | C7 | 26.8° | 90.0° |
| C10 | C9 | C8 | H13 | 180.0° | 179.5° |
| C9 | C10 | C5 | H3 | 180.0° | 179.5° |
| C10 | C9 | C8 | C7 | 0.1° | 0.2° |
| C9 | C10 | C5 | C6 | 0.6° | 0.6° |
| C9 | C10 | C5 | N4 | 178.6° | 179.7° |
| C8 | C9 | C10 | C5 | 0.4° | 0.5° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H2 | 179.8° | 180.0° |
| C8 | C9 | C10 | H3 | 179.6° | 180.0° |
| C10 | C5 | C6 | C7 | 0.4° | 0.3° |
| C10 | C5 | C6 | N4 | 179.2° | 179.7° |
| C10 | C5 | N4 | C3 | 149.4° | 32.5° |
| C10 | C5 | C6 | H1 | 179.7° | 179.8° |
| C10 | C5 | N4 | H12 | 30.6° | 147.6° |
| C5 | C10 | C9 | H13 | 179.6° | 180.0° |
| C8 | C7 | C6 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.0° | 0.1° |
| C8 | C7 | C6 | H1 | 180.0° | 179.9° |
| C7 | C8 | C9 | H13 | 179.9° | 179.7° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C7 | C6 | C5 | N4 | 178.8° | 180.0° |
| C6 | C5 | N4 | C3 | 31.4° | 147.8° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C6 | C5 | C10 | H3 | 179.4° | 180.0° |
| C6 | C5 | N4 | H12 | 148.6° | 32.1° |
| C5 | N4 | C3 | H12 | 180.0° | 179.9° |
| C5 | N4 | C3 | N2 | 155.5° | 176.4° |
| C5 | N4 | C3 | N15 | 24.4° | 3.6° |
| N4 | C5 | C6 | H1 | 1.2° | 0.1° |
| N4 | C5 | C10 | H3 | 1.4° | 0.3° |
| N4 | C3 | N2 | C1 | 0.7° | 0.0° |
| N4 | C3 | N2 | N15 | 179.9° | 180.0° |
| N4 | C3 | N2 | C34 | 179.2° | 180.0° |
| N4 | C3 | N15 | C16 | 179.8° | 180.0° |
| C1 | N2 | C3 | C34 | 179.9° | 180.0° |
| C1 | N2 | C3 | N15 | 179.1° | 180.0° |
| C1 | N2 | C34 | C16 | 179.0° | 180.0° |
| C1 | N2 | C34 | C33 | 0.6° | 0.6° |
| N2 | C1 | H9 | H10 | 120.0° | 120.0° |
| N2 | C1 | H9 | H11 | 120.0° | 120.0° |
| N2 | C1 | H10 | H11 | 120.0° | 120.0° |
| N2 | C3 | N15 | C16 | 0.4° | 0.0° |
| C3 | N2 | C34 | C16 | 1.1° | 0.0° |
| C3 | N2 | C34 | C33 | 179.5° | 179.4° |
| C3 | N2 | C1 | H9 | 180.0° | 89.9° |
| C3 | N2 | C1 | H10 | 60.0° | 30.1° |
| C3 | N2 | C1 | H11 | 60.0° | 150.0° |
| N2 | C3 | N4 | H12 | 24.5° | 3.6° |
| N15 | C3 | N2 | C34 | 0.9° | 0.0° |
| C3 | N15 | C16 | C34 | 0.3° | 0.0° |
| C3 | N15 | C16 | C17 | 179.2° | 180.0° |
| N15 | C3 | N4 | H12 | 155.7° | 176.4° |
| N2 | C34 | C16 | N15 | 0.9° | 0.0° |
| N2 | C34 | C16 | C33 | 178.6° | 179.5° |
| N2 | C34 | C16 | C17 | 178.7° | 180.0° |
| N2 | C34 | C33 | C32 | 177.9° | 180.0° |
| C34 | N2 | C1 | H9 | 0.1° | 90.0° |
| C34 | N2 | C1 | H10 | 119.9° | 150.0° |
| C34 | N2 | C1 | H11 | 120.1° | 30.0° |
| N2 | C34 | C33 | H19 | 2.1° | 0.5° |
| N15 | C16 | C34 | C17 | 179.6° | 180.0° |
| N15 | C16 | C34 | C33 | 179.5° | 179.5° |
| N15 | C16 | C17 | C18 | 178.9° | 180.0° |
| N15 | C16 | C17 | H4 | 1.1° | 0.4° |
| C16 | C34 | C33 | C32 | 0.3° | 0.7° |
| C34 | C16 | C17 | C18 | 0.5° | 0.0° |
| C34 | C16 | C17 | H4 | 179.5° | 179.7° |
| C16 | C34 | C33 | H19 | 179.7° | 179.8° |
| C33 | C34 | C16 | C17 | 0.1° | 0.5° |
| C34 | C33 | C32 | H19 | 180.0° | 179.5° |
| C34 | C33 | C32 | C18 | 0.2° | 0.5° |
| C34 | C33 | C32 | H18 | 179.8° | 179.5° |
| C16 | C17 | C18 | H4 | 180.0° | 179.6° |
| C16 | C17 | C18 | C32 | 0.6° | 0.3° |
| C16 | C17 | C18 | O19 | 177.5° | 179.8° |
| C33 | C32 | C18 | C17 | 0.3° | 0.1° |
| C33 | C32 | C18 | H18 | 180.0° | 180.0° |
| C33 | C32 | C18 | O19 | 177.2° | 180.0° |
| C17 | C18 | C32 | O19 | 176.9° | 179.9° |
| C17 | C18 | O19 | C20 | 73.4° | 104.5° |
| C17 | C18 | C32 | H18 | 179.7° | 180.0° |
| C32 | C18 | O19 | C20 | 109.7° | 75.6° |
| C32 | C18 | C17 | H4 | 179.4° | 180.0° |
| C18 | C32 | C33 | H19 | 179.8° | 179.9° |
| C18 | O19 | C20 | N31 | 0.0° | 5.6° |
| C18 | O19 | C20 | C21 | 179.8° | 174.6° |
| O19 | C18 | C17 | H4 | 2.5° | 0.2° |
| O19 | C18 | C32 | H18 | 2.8° | 0.1° |
| O19 | C20 | N31 | C21 | 179.8° | 179.7° |
| O19 | C20 | N31 | C30 | 178.6° | 179.8° |
| O19 | C20 | C21 | C22 | 176.9° | 180.0° |
| O19 | C20 | C21 | H5 | 3.1° | 0.0° |
| C20 | N31 | C30 | N29 | 0.4° | 0.6° |
| N31 | C20 | C21 | C22 | 2.9° | 0.2° |
| N31 | C20 | C21 | H5 | 177.1° | 179.7° |
| C20 | N31 | C30 | H17 | 179.6° | 179.7° |
| C30 | N31 | C20 | C21 | 1.2° | 0.5° |
| N31 | C30 | N29 | H17 | 180.0° | 179.7° |
| N31 | C30 | N29 | C22 | 0.0° | 0.3° |
| C20 | C21 | C22 | H5 | 180.0° | 179.9° |
| C20 | C21 | C22 | N29 | 3.2° | 0.0° |
| C20 | C21 | C22 | N23 | 179.8° | 180.0° |
| C30 | N29 | C22 | C21 | 1.8° | 0.0° |
| C30 | N29 | C22 | N23 | 178.7° | 180.0° |
| C21 | C22 | N29 | N23 | 176.9° | 180.0° |
| C21 | C22 | N23 | C24 | 17.4° | 174.7° |
| C21 | C22 | N23 | H14 | 162.6° | 5.4° |
| N29 | C22 | N23 | C24 | 159.3° | 5.4° |
| N29 | C22 | C21 | H5 | 176.8° | 179.9° |
| N29 | C22 | N23 | H14 | 20.6° | 174.6° |
| C22 | N29 | C30 | H17 | 179.9° | 180.0° |
| C22 | N23 | C24 | H14 | 180.0° | 180.0° |
| C22 | N23 | C24 | O25 | 3.2° | 5.3° |
| C22 | N23 | C24 | C26 | 177.7° | 174.6° |
| N23 | C22 | C21 | H5 | 0.2° | 0.1° |
| N23 | C24 | O25 | C26 | 179.2° | 179.9° |
| N23 | C24 | C26 | C27 | 123.6° | 180.0° |
| N23 | C24 | C26 | C28 | 168.2° | 111.3° |
| N23 | C24 | C26 | H6 | 19.9° | 34.4° |
| O25 | C24 | C26 | C27 | 57.2° | 0.1° |
| O25 | C24 | C26 | C28 | 11.0° | 68.6° |
| O25 | C24 | C26 | H6 | 159.3° | 145.7° |
| O25 | C24 | N23 | H14 | 176.9° | 174.7° |
| C24 | C26 | C27 | C28 | 109.0° | 107.5° |
| C24 | C26 | C27 | H6 | 143.7° | 145.0° |
| C24 | C26 | C28 | H6 | 148.3° | 145.0° |
| C24 | C26 | C28 | H7 | 4.9° | 0.0° |
| C24 | C26 | C28 | H8 | 146.0° | 145.0° |
| C26 | C24 | N23 | H14 | 2.3° | 5.4° |
| C24 | C26 | C27 | H15 | 141.6° | 145.0° |
| C24 | C26 | C27 | H16 | 0.4° | 0.1° |
| C27 | C26 | C28 | H6 | 107.2° | 107.5° |
| C26 | C27 | C28 | H15 | 109.4° | 107.5° |
| C26 | C27 | C28 | H16 | 109.4° | 107.5° |
| C27 | C26 | C28 | H7 | 109.4° | 107.5° |
| C27 | C26 | C28 | H8 | 109.5° | 107.5° |
| C26 | C27 | H15 | H16 | 144.9° | 145.8° |
| C26 | C28 | H7 | H8 | 144.8° | 145.6° |
| C27 | C28 | H7 | H8 | 144.8° | 145.7° |
| C28 | C27 | H15 | H16 | 144.9° | 145.6° |
| H1 | C6 | C7 | H2 | 0.0° | 0.0° |
| H3 | C10 | C9 | H13 | 0.4° | 0.5° |
| H6 | C26 | C28 | H7 | 143.4° | 145.0° |
| H6 | C26 | C28 | H8 | 2.3° | 0.0° |
| H6 | C26 | C27 | H15 | 2.1° | 0.0° |
| H6 | C26 | C27 | H16 | 143.3° | 145.0° |
| H7 | C28 | C27 | H15 | 141.2° | 145.0° |
| H7 | C28 | C27 | H16 | 0.1° | 0.0° |
| H8 | C28 | C27 | H15 | 0.1° | 0.1° |
| H8 | C28 | C27 | H16 | 141.2° | 145.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H18 | C32 | C33 | H19 | 0.2° | 0.0° |
