K1X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.35Å | |
| C1 | C6 | sing | 1.42Å | 1.43Å | |
| C2 | N3 | sing | 1.35Å | 1.39Å | |
| N3 | N4 | sing | 1.28Å | 1.39Å | |
| N3 | C14 | sing | 1.40Å | 1.43Å | |
| N4 | C5 | doub | 1.32Å | 1.31Å | |
| C5 | C6 | sing | 1.47Å | 1.46Å | |
| C5 | C8 | sing | 1.48Å | 1.45Å | |
| C6 | O7 | doub | 1.22Å | 1.24Å | |
| C8 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| N9 | N10 | sing | 1.40Å | 1.37Å | Aromatic |
| N9 | C26 | sing | 1.39Å | 1.43Å | |
| N10 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C25 | doub | 1.42Å | 1.42Å | Aromatic |
| C13 | C26 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C27 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | O20 | sing | 1.36Å | 1.40Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| O20 | C21 | sing | 1.43Å | 1.34Å | |
| C21 | F22 | sing | 1.40Å | 1.32Å | |
| C21 | F23 | sing | 1.40Å | 1.32Å | |
| C21 | F24 | sing | 1.40Å | 1.32Å | |
| C25 | N28 | sing | 1.34Å | 1.37Å | Aromatic |
| C25 | C29 | sing | 1.41Å | 1.42Å | Aromatic |
| C26 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C31 | doub | 1.36Å | 1.36Å | Aromatic |
| N28 | C32 | doub | 1.31Å | 1.32Å | Aromatic |
| C29 | C33 | doub | 1.36Å | 1.37Å | Aromatic |
| C30 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
| C31 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | H36 | sing | 1.08Å | 1.08Å | |
| C15 | H38 | sing | 1.08Å | 1.08Å | |
| C17 | H39 | sing | 1.08Å | 1.08Å | |
| C18 | H40 | sing | 1.08Å | 1.08Å | |
| C19 | H41 | sing | 1.08Å | 1.08Å | |
| C27 | H42 | sing | 1.08Å | 1.08Å | |
| C1 | H34 | sing | 1.08Å | 1.08Å | |
| C2 | H35 | sing | 1.08Å | 1.08Å | |
| C12 | H37 | sing | 1.08Å | 1.08Å | |
| C29 | H43 | sing | 1.08Å | 1.08Å | |
| C30 | H44 | sing | 1.08Å | 1.08Å | |
| C31 | H45 | sing | 1.08Å | 1.08Å | |
| C32 | H46 | sing | 1.08Å | 1.08Å | |
| C33 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.9° | 117.8° |
| C1 | C2 | N3 | 118.1° | 120.9° |
| C2 | C1 | H34 | 119.5° | 121.1° |
| C1 | C2 | H35 | 120.9° | 119.6° |
| C1 | C6 | C5 | 116.6° | 117.2° |
| C1 | C6 | O7 | 121.4° | 121.4° |
| C6 | C1 | H34 | 119.6° | 121.0° |
| C2 | N3 | N4 | 124.4° | 123.3° |
| C2 | N3 | C14 | 122.2° | 118.4° |
| N3 | C2 | H35 | 121.0° | 119.6° |
| N4 | N3 | C14 | 113.4° | 118.3° |
| N3 | N4 | C5 | 117.4° | 122.1° |
| N3 | C14 | C15 | 119.9° | 120.1° |
| N3 | C14 | C19 | 120.0° | 120.0° |
| N4 | C5 | C6 | 122.4° | 118.7° |
| N4 | C5 | C8 | 112.3° | 120.6° |
| C6 | C5 | C8 | 125.1° | 120.7° |
| C5 | C6 | O7 | 121.9° | 121.4° |
| C5 | C8 | N9 | 125.5° | 126.4° |
| C5 | C8 | C12 | 128.4° | 126.4° |
| N9 | C8 | C12 | 106.0° | 107.2° |
| C8 | N9 | N10 | 112.0° | 107.7° |
| C8 | N9 | C26 | 129.1° | 126.1° |
| C8 | C12 | C11 | 105.2° | 107.9° |
| C8 | C12 | H37 | 127.4° | 126.0° |
| N10 | N9 | C26 | 118.8° | 126.2° |
| N9 | N10 | C11 | 104.1° | 108.5° |
| N9 | C26 | C13 | 124.4° | 121.1° |
| N9 | C26 | C30 | 116.8° | 121.0° |
| N10 | C11 | C12 | 112.7° | 108.7° |
| N10 | C11 | H36 | 123.7° | 125.6° |
| C12 | C11 | H36 | 123.6° | 125.6° |
| C11 | C12 | H37 | 127.4° | 126.1° |
| C25 | C13 | C26 | 117.5° | 119.0° |
| C25 | C13 | C27 | 118.5° | 119.6° |
| C13 | C25 | N28 | 122.7° | 119.9° |
| C13 | C25 | C29 | 119.1° | 119.1° |
| C26 | C13 | C27 | 124.0° | 121.4° |
| C13 | C26 | C30 | 118.8° | 117.9° |
| C13 | C27 | C31 | 120.8° | 119.7° |
| C13 | C27 | H42 | 119.6° | 120.2° |
| C15 | C14 | C19 | 120.0° | 119.9° |
| C14 | C15 | C16 | 119.2° | 119.9° |
| C14 | C15 | H38 | 120.4° | 120.0° |
| C14 | C19 | C18 | 119.7° | 120.0° |
| C14 | C19 | H41 | 120.2° | 120.0° |
| C15 | C16 | C17 | 121.2° | 119.9° |
| C15 | C16 | O20 | 119.2° | 120.0° |
| C16 | C15 | H38 | 120.4° | 120.1° |
| C17 | C16 | O20 | 119.6° | 120.0° |
| C16 | C17 | C18 | 119.1° | 120.1° |
| C16 | C17 | H39 | 120.4° | 119.9° |
| C16 | O20 | C21 | 118.2° | 117.0° |
| C17 | C18 | C19 | 120.7° | 120.1° |
| C18 | C17 | H39 | 120.4° | 120.0° |
| C17 | C18 | H40 | 119.6° | 119.9° |
| C19 | C18 | H40 | 119.6° | 120.0° |
| C18 | C19 | H41 | 120.1° | 119.9° |
| O20 | C21 | F22 | 113.9° | 109.5° |
| O20 | C21 | F23 | 108.9° | 109.4° |
| O20 | C21 | F24 | 113.2° | 109.5° |
| F22 | C21 | F23 | 105.8° | 109.5° |
| F22 | C21 | F24 | 106.8° | 109.5° |
| F23 | C21 | F24 | 107.8° | 109.5° |
| N28 | C25 | C29 | 118.2° | 121.0° |
| C25 | N28 | C32 | 117.1° | 121.6° |
| C25 | C29 | C33 | 120.2° | 119.8° |
| C25 | C29 | H43 | 119.9° | 120.1° |
| C26 | C30 | C32 | 119.2° | 119.7° |
| C26 | C30 | H44 | 120.4° | 120.1° |
| C27 | C31 | C33 | 120.6° | 120.8° |
| C31 | C27 | H42 | 119.6° | 120.1° |
| C27 | C31 | H45 | 119.7° | 119.6° |
| N28 | C32 | C30 | 124.8° | 121.9° |
| N28 | C32 | H46 | 117.6° | 119.0° |
| C29 | C33 | C31 | 120.7° | 121.1° |
| C33 | C29 | H43 | 119.9° | 120.1° |
| C29 | C33 | H47 | 119.6° | 119.4° |
| C32 | C30 | H44 | 120.4° | 120.2° |
| C30 | C32 | H46 | 117.6° | 119.1° |
| C33 | C31 | H45 | 119.7° | 119.6° |
| C31 | C33 | H47 | 119.6° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H34 | 180.0° | 179.8° |
| C1 | C2 | N3 | H35 | 180.0° | 180.0° |
| C1 | C2 | N3 | N4 | 0.1° | 0.1° |
| C1 | C2 | N3 | C14 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 1.6° | 0.1° |
| C2 | C1 | C6 | O7 | 179.6° | 180.0° |
| C6 | C1 | C2 | N3 | 0.7° | 0.0° |
| C1 | C6 | C5 | N4 | 2.0° | 0.1° |
| C1 | C6 | C5 | O7 | 178.8° | 179.9° |
| C1 | C6 | C5 | C8 | 178.1° | 180.0° |
| C6 | C1 | C2 | H35 | 179.3° | 180.0° |
| C2 | N3 | N4 | C14 | 179.5° | 179.9° |
| C2 | N3 | N4 | C5 | 0.5° | 0.1° |
| C2 | N3 | C14 | C15 | 40.7° | 7.2° |
| C2 | N3 | C14 | C19 | 141.9° | 172.1° |
| N3 | C2 | C1 | H34 | 179.3° | 179.8° |
| N3 | N4 | C5 | C6 | 1.5° | 0.0° |
| N3 | N4 | C5 | C8 | 178.0° | 179.9° |
| N4 | N3 | C14 | C15 | 138.9° | 172.7° |
| N4 | N3 | C14 | C19 | 38.5° | 8.0° |
| N4 | N3 | C2 | H35 | 179.9° | 179.9° |
| C14 | N3 | N4 | C5 | 179.9° | 180.0° |
| N3 | C14 | C15 | C19 | 177.4° | 179.4° |
| N3 | C14 | C15 | C16 | 178.1° | 179.9° |
| N3 | C14 | C19 | C18 | 178.9° | 179.9° |
| N3 | C14 | C15 | H38 | 1.9° | 0.4° |
| N3 | C14 | C19 | H41 | 1.1° | 0.3° |
| C14 | N3 | C2 | H35 | 0.4° | 0.0° |
| N4 | C5 | C6 | C8 | 176.1° | 179.9° |
| N4 | C5 | C6 | O7 | 179.2° | 180.0° |
| N4 | C5 | C8 | N9 | 37.0° | 39.1° |
| N4 | C5 | C8 | C12 | 138.4° | 140.6° |
| C6 | C5 | C8 | N9 | 146.6° | 141.0° |
| C6 | C5 | C8 | C12 | 38.0° | 39.3° |
| C5 | C6 | C1 | H34 | 178.4° | 179.8° |
| C8 | C5 | C6 | O7 | 3.1° | 0.1° |
| C5 | C8 | N9 | C12 | 176.3° | 179.8° |
| C5 | C8 | N9 | N10 | 177.5° | 179.9° |
| C5 | C8 | N9 | C26 | 5.1° | 0.2° |
| C5 | C8 | C12 | C11 | 177.0° | 179.9° |
| C5 | C8 | C12 | H37 | 3.0° | 0.2° |
| O7 | C6 | C1 | H34 | 0.4° | 0.1° |
| C8 | N9 | N10 | C26 | 177.7° | 179.9° |
| C8 | N9 | N10 | C11 | 1.0° | 0.2° |
| N9 | C8 | C12 | C11 | 0.9° | 0.3° |
| C8 | N9 | C26 | C13 | 117.3° | 131.1° |
| C8 | N9 | C26 | C30 | 62.0° | 49.1° |
| N9 | C8 | C12 | H37 | 179.1° | 179.6° |
| C12 | C8 | N9 | N10 | 1.2° | 0.3° |
| C12 | C8 | N9 | C26 | 178.7° | 179.5° |
| C8 | C12 | C11 | N10 | 0.3° | 0.2° |
| C8 | C12 | C11 | H37 | 180.0° | 179.9° |
| C8 | C12 | C11 | H36 | 179.7° | 179.9° |
| N9 | N10 | C11 | C12 | 0.4° | 0.0° |
| N10 | N9 | C26 | C13 | 65.4° | 48.8° |
| N10 | N9 | C26 | C30 | 115.3° | 131.1° |
| N9 | N10 | C11 | H36 | 179.6° | 179.7° |
| C26 | N9 | N10 | C11 | 178.7° | 179.7° |
| N9 | C26 | C13 | C25 | 179.8° | 180.0° |
| N9 | C26 | C13 | C30 | 179.3° | 179.9° |
| N9 | C26 | C13 | C27 | 1.3° | 0.2° |
| N9 | C26 | C30 | C32 | 179.5° | 180.0° |
| N9 | C26 | C30 | H44 | 0.6° | 0.1° |
| N10 | C11 | C12 | H36 | 180.0° | 179.7° |
| N10 | C11 | C12 | H37 | 179.7° | 179.7° |
| C25 | C13 | C26 | C27 | 178.9° | 179.8° |
| C13 | C25 | N28 | C29 | 179.4° | 179.9° |
| C25 | C13 | C26 | C30 | 0.5° | 0.1° |
| C25 | C13 | C27 | C31 | 0.1° | 0.0° |
| C13 | C25 | N28 | C32 | 0.7° | 0.1° |
| C13 | C25 | C29 | C33 | 1.1° | 0.0° |
| C25 | C13 | C27 | H42 | 179.9° | 180.0° |
| C13 | C25 | C29 | H43 | 178.9° | 180.0° |
| C26 | C13 | C25 | N28 | 0.8° | 0.1° |
| C26 | C13 | C25 | C29 | 178.5° | 180.0° |
| C26 | C13 | C27 | C31 | 178.8° | 179.8° |
| C13 | C26 | C30 | C32 | 0.1° | 0.1° |
| C26 | C13 | C27 | H42 | 1.2° | 0.3° |
| C13 | C26 | C30 | H44 | 179.9° | 180.0° |
| C27 | C13 | C25 | N28 | 179.8° | 179.7° |
| C27 | C13 | C25 | C29 | 0.4° | 0.2° |
| C27 | C13 | C26 | C30 | 179.4° | 179.7° |
| C13 | C27 | C31 | H42 | 180.0° | 180.0° |
| C13 | C27 | C31 | C33 | 0.4° | 0.5° |
| C13 | C27 | C31 | H45 | 179.6° | 179.9° |
| C14 | C15 | C16 | H38 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.0° | 0.2° |
| C14 | C15 | C16 | O20 | 178.9° | 179.7° |
| C15 | C14 | C19 | C18 | 1.5° | 0.6° |
| C15 | C14 | C19 | H41 | 178.5° | 179.7° |
| C19 | C14 | C15 | C16 | 0.8° | 0.6° |
| C14 | C19 | C18 | C17 | 1.5° | 0.2° |
| C14 | C19 | C18 | H41 | 180.0° | 179.7° |
| C19 | C14 | C15 | H38 | 179.2° | 179.8° |
| C14 | C19 | C18 | H40 | 178.5° | 179.7° |
| C15 | C16 | C17 | O20 | 178.9° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | O20 | C21 | 97.6° | 180.0° |
| C15 | C16 | C17 | H39 | 179.9° | 180.0° |
| C16 | C17 | C18 | H39 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.8° | 0.1° |
| C17 | C16 | O20 | C21 | 83.5° | 0.1° |
| C17 | C16 | C15 | H38 | 180.0° | 179.9° |
| C16 | C17 | C18 | H40 | 179.2° | 179.9° |
| O20 | C16 | C17 | C18 | 178.9° | 180.0° |
| C16 | O20 | C21 | F22 | 63.1° | 60.0° |
| C16 | O20 | C21 | F23 | 179.0° | 180.0° |
| C16 | O20 | C21 | F24 | 59.2° | 60.0° |
| O20 | C16 | C15 | H38 | 1.1° | 0.0° |
| O20 | C16 | C17 | H39 | 1.1° | 0.1° |
| C17 | C18 | C19 | H40 | 180.0° | 179.9° |
| C17 | C18 | C19 | H41 | 178.5° | 180.0° |
| C19 | C18 | C17 | H39 | 179.2° | 180.0° |
| O20 | C21 | F22 | F23 | 119.6° | 120.0° |
| O20 | C21 | F22 | F24 | 125.7° | 120.0° |
| O20 | C21 | F23 | F24 | 123.1° | 120.0° |
| F22 | C21 | F23 | F24 | 114.0° | 120.0° |
| N28 | C25 | C29 | C33 | 179.5° | 180.0° |
| C25 | N28 | C32 | C30 | 0.2° | 0.1° |
| N28 | C25 | C29 | H43 | 0.5° | 0.1° |
| C25 | N28 | C32 | H46 | 179.8° | 180.0° |
| C29 | C25 | N28 | C32 | 178.7° | 180.0° |
| C25 | C29 | C33 | H43 | 180.0° | 180.0° |
| C25 | C29 | C33 | C31 | 1.4° | 0.5° |
| C25 | C29 | C33 | H47 | 178.6° | 180.0° |
| C26 | C30 | C32 | N28 | 0.1° | 0.1° |
| C26 | C30 | C32 | H44 | 180.0° | 179.9° |
| C26 | C30 | C32 | H46 | 179.9° | 180.0° |
| C27 | C31 | C33 | C29 | 1.1° | 0.7° |
| C27 | C31 | C33 | H45 | 180.0° | 179.6° |
| C27 | C31 | C33 | H47 | 178.9° | 179.7° |
| N28 | C32 | C30 | H46 | 180.0° | 179.9° |
| N28 | C32 | C30 | H44 | 179.9° | 180.0° |
| C29 | C33 | C31 | H47 | 180.0° | 179.5° |
| C29 | C33 | C31 | H45 | 178.9° | 179.7° |
| C33 | C31 | C27 | H42 | 179.6° | 179.5° |
| C31 | C33 | C29 | H43 | 178.6° | 179.5° |
| H36 | C11 | C12 | H37 | 0.3° | 0.0° |
| H39 | C17 | C18 | H40 | 0.8° | 0.1° |
| H40 | C18 | C19 | H41 | 1.5° | 0.0° |
| H42 | C27 | C31 | H45 | 0.4° | 0.1° |
| H34 | C1 | C2 | H35 | 0.7° | 0.2° |
| H43 | C29 | C33 | H47 | 1.4° | 0.0° |
| H44 | C30 | C32 | H46 | 0.1° | 0.0° |
| H45 | C31 | C33 | H47 | 1.1° | 0.1° |
