1K2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.46Å | 1.44Å | |
| N1 | C11 | sing | 1.35Å | 1.37Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C5 | sing | 1.51Å | 1.47Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | O12 | doub | 1.22Å | 1.23Å | |
| C11 | C13 | sing | 1.48Å | 1.50Å | |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C29 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | CL30 | sing | 1.74Å | 1.73Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C17 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | O19 | sing | 1.43Å | 1.42Å | |
| O19 | C20 | sing | 1.36Å | 1.37Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C28 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.41Å | 1.44Å | Aromatic |
| C22 | C26 | sing | 1.46Å | 1.44Å | Aromatic |
| C23 | N24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | N27 | sing | 1.33Å | 1.36Å | Aromatic |
| N24 | C25 | sing | 1.37Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.34Å | 1.39Å | Aromatic |
| N27 | C28 | doub | 1.32Å | 1.31Å | Aromatic |
| C10 | H40 | sing | 1.08Å | 1.08Å | |
| C16 | H42 | sing | 1.08Å | 1.08Å | |
| C18 | H44 | sing | 1.09Å | 1.10Å | |
| C18 | H43 | sing | 1.09Å | 1.10Å | |
| C21 | H45 | sing | 1.08Å | 1.08Å | |
| C25 | H47 | sing | 1.08Å | 1.08Å | |
| C26 | H48 | sing | 1.08Å | 1.08Å | |
| C28 | H49 | sing | 1.08Å | 1.08Å | |
| N1 | H31 | sing | 0.97Å | 1.00Å | |
| C2 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C4 | H34 | sing | 1.09Å | 1.10Å | |
| C4 | H35 | sing | 1.09Å | 1.10Å | |
| C6 | H36 | sing | 1.08Å | 1.08Å | |
| C7 | H37 | sing | 1.08Å | 1.08Å | |
| C8 | H38 | sing | 1.08Å | 1.08Å | |
| C9 | H39 | sing | 1.08Å | 1.08Å | |
| C14 | H41 | sing | 1.08Å | 1.08Å | |
| N24 | H46 | sing | 0.97Å | 1.00Å | |
| C29 | H50 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C11 | 118.1° | 120.0° |
| N1 | C2 | C3 | 114.7° | 117.5° |
| N1 | C2 | C4 | 121.2° | 117.5° |
| C2 | N1 | H31 | 121.0° | 120.0° |
| N1 | C2 | H32 | 117.4° | 115.6° |
| N1 | C11 | O12 | 119.8° | 120.0° |
| N1 | C11 | C13 | 118.9° | 120.0° |
| C11 | N1 | H31 | 120.9° | 120.0° |
| C3 | C2 | C4 | 59.5° | 60.0° |
| C2 | C3 | C4 | 59.9° | 60.0° |
| C2 | C3 | C5 | 118.4° | 117.5° |
| C3 | C2 | H32 | 115.4° | 117.4° |
| C2 | C3 | H33 | 114.8° | 117.5° |
| C2 | C4 | C3 | 60.6° | 60.0° |
| C4 | C2 | H32 | 115.5° | 117.5° |
| C2 | C4 | H34 | 119.9° | 117.5° |
| C2 | C4 | H35 | 119.9° | 117.5° |
| C4 | C3 | C5 | 120.8° | 117.5° |
| C4 | C3 | H33 | 115.1° | 117.5° |
| C3 | C4 | H34 | 119.9° | 117.6° |
| C3 | C4 | H35 | 119.9° | 117.5° |
| C3 | C5 | C6 | 118.5° | 120.0° |
| C3 | C5 | C10 | 121.3° | 120.1° |
| C5 | C3 | H33 | 116.1° | 115.6° |
| C6 | C5 | C10 | 120.2° | 120.0° |
| C5 | C6 | C7 | 120.6° | 120.0° |
| C5 | C6 | H36 | 119.7° | 120.0° |
| C5 | C10 | C9 | 119.4° | 120.0° |
| C5 | C10 | H40 | 120.3° | 120.0° |
| C6 | C7 | C8 | 119.8° | 120.0° |
| C7 | C6 | H36 | 119.7° | 120.0° |
| C6 | C7 | H37 | 120.1° | 120.0° |
| C7 | C8 | C9 | 119.5° | 120.0° |
| C8 | C7 | H37 | 120.1° | 120.0° |
| C7 | C8 | H38 | 120.3° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C9 | C8 | H38 | 120.3° | 120.0° |
| C8 | C9 | H39 | 119.7° | 120.0° |
| C9 | C10 | H40 | 120.3° | 120.0° |
| C10 | C9 | H39 | 119.8° | 120.0° |
| O12 | C11 | C13 | 121.3° | 120.0° |
| C11 | C13 | C14 | 122.8° | 120.1° |
| C11 | C13 | C29 | 116.2° | 120.1° |
| C14 | C13 | C29 | 120.8° | 119.7° |
| C13 | C14 | C15 | 116.7° | 119.9° |
| C13 | C14 | H41 | 121.7° | 120.1° |
| C13 | C29 | C17 | 120.6° | 119.9° |
| C13 | C29 | H50 | 119.7° | 120.0° |
| C14 | C15 | C16 | 123.5° | 120.1° |
| C14 | C15 | CL30 | 119.4° | 120.0° |
| C15 | C14 | H41 | 121.6° | 120.0° |
| C16 | C15 | CL30 | 117.2° | 119.9° |
| C15 | C16 | C17 | 118.7° | 120.3° |
| C15 | C16 | H42 | 120.6° | 119.9° |
| C16 | C17 | C18 | 119.2° | 119.9° |
| C16 | C17 | C29 | 119.7° | 120.1° |
| C17 | C16 | H42 | 120.7° | 119.9° |
| C18 | C17 | C29 | 121.1° | 119.9° |
| C17 | C18 | O19 | 103.5° | 109.5° |
| C17 | C18 | H44 | 111.0° | 109.5° |
| C17 | C18 | H43 | 111.0° | 109.5° |
| C17 | C29 | H50 | 119.7° | 120.1° |
| C18 | O19 | C20 | 117.6° | 117.0° |
| O19 | C18 | H44 | 111.0° | 109.5° |
| O19 | C18 | H43 | 111.0° | 109.5° |
| O19 | C20 | C21 | 117.8° | 120.4° |
| O19 | C20 | C28 | 120.7° | 120.3° |
| C21 | C20 | C28 | 121.5° | 119.3° |
| C20 | C21 | C22 | 115.8° | 118.0° |
| C20 | C21 | H45 | 122.1° | 121.0° |
| C20 | C28 | N27 | 124.6° | 121.5° |
| C20 | C28 | H49 | 117.7° | 119.3° |
| C21 | C22 | C23 | 118.0° | 119.5° |
| C21 | C22 | C26 | 135.4° | 134.2° |
| C22 | C21 | H45 | 122.1° | 121.1° |
| C23 | C22 | C26 | 106.6° | 106.2° |
| C22 | C23 | N24 | 108.3° | 106.9° |
| C22 | C23 | N27 | 126.1° | 119.9° |
| C22 | C26 | C25 | 107.5° | 106.9° |
| C22 | C26 | H48 | 126.3° | 126.5° |
| N24 | C23 | N27 | 125.6° | 133.1° |
| C23 | N24 | C25 | 108.1° | 110.0° |
| C23 | N24 | H46 | 125.9° | 125.0° |
| C23 | N27 | C28 | 114.0° | 121.8° |
| N24 | C25 | C26 | 109.5° | 109.9° |
| N24 | C25 | H47 | 125.2° | 125.0° |
| C25 | N24 | H46 | 126.0° | 125.0° |
| C26 | C25 | H47 | 125.3° | 125.0° |
| C25 | C26 | H48 | 126.3° | 126.6° |
| N27 | C28 | H49 | 117.7° | 119.3° |
| H44 | C18 | H43 | 109.4° | 109.4° |
| H34 | C4 | H35 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C11 | H31 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 113.1° | 107.5° |
| N1 | C2 | C3 | H32 | 141.0° | 145.0° |
| N1 | C2 | C4 | H32 | 152.3° | 145.1° |
| N1 | C2 | C3 | C5 | 135.9° | 145.1° |
| C2 | N1 | C11 | O12 | 1.4° | 0.0° |
| C2 | N1 | C11 | C13 | 178.1° | 180.0° |
| N1 | C2 | C3 | H33 | 7.2° | 0.0° |
| N1 | C2 | C4 | H34 | 7.6° | 0.0° |
| N1 | C2 | C4 | H35 | 148.3° | 145.0° |
| C11 | N1 | C2 | C3 | 91.1° | 155.0° |
| C11 | N1 | C2 | C4 | 159.1° | 136.4° |
| N1 | C11 | O12 | C13 | 179.5° | 180.0° |
| N1 | C11 | C13 | C14 | 17.7° | 0.0° |
| N1 | C11 | C13 | C29 | 167.6° | 179.7° |
| C11 | N1 | C2 | H32 | 49.1° | 9.3° |
| C3 | C2 | C4 | H32 | 105.6° | 107.4° |
| C2 | C3 | C4 | C5 | 107.2° | 107.5° |
| C2 | C3 | C4 | H33 | 105.3° | 107.5° |
| C2 | C3 | C5 | H33 | 142.7° | 145.7° |
| C2 | C3 | C5 | C6 | 70.5° | 120.0° |
| C2 | C3 | C5 | C10 | 110.5° | 60.0° |
| C3 | C2 | N1 | H31 | 88.9° | 25.0° |
| C3 | C2 | C4 | H34 | 109.6° | 107.5° |
| C3 | C2 | C4 | H35 | 109.6° | 107.5° |
| C4 | C2 | N1 | H31 | 20.9° | 43.6° |
| C2 | C4 | H34 | H35 | 144.4° | 145.7° |
| C4 | C3 | C5 | H33 | 147.2° | 145.7° |
| C4 | C3 | C5 | C6 | 0.4° | 171.4° |
| C4 | C3 | C5 | C10 | 179.4° | 8.6° |
| C3 | C4 | H34 | H35 | 144.4° | 145.7° |
| C3 | C5 | C6 | C10 | 179.0° | 179.9° |
| C3 | C5 | C6 | C7 | 178.9° | 180.0° |
| C3 | C5 | C10 | C9 | 178.3° | 179.7° |
| C3 | C5 | C10 | H40 | 1.7° | 0.0° |
| C5 | C3 | C2 | H32 | 5.1° | 0.0° |
| C5 | C3 | C4 | H34 | 143.2° | 145.0° |
| C5 | C3 | C4 | H35 | 2.5° | 0.0° |
| C3 | C5 | C6 | H36 | 1.1° | 0.0° |
| C5 | C6 | C7 | H36 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C10 | C9 | 0.6° | 0.2° |
| C6 | C5 | C10 | H40 | 179.4° | 180.0° |
| C6 | C5 | C3 | H33 | 146.8° | 25.7° |
| C5 | C6 | C7 | H37 | 179.6° | 179.9° |
| C10 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C10 | C9 | C8 | 0.7° | 0.5° |
| C5 | C10 | C9 | H40 | 180.0° | 179.8° |
| C10 | C5 | C3 | H33 | 32.2° | 154.2° |
| C10 | C5 | C6 | H36 | 180.0° | 180.0° |
| C5 | C10 | C9 | H39 | 179.3° | 180.0° |
| C6 | C7 | C8 | H37 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.3° |
| C6 | C7 | C8 | H38 | 179.7° | 179.9° |
| C7 | C8 | C9 | H38 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.2° | 0.5° |
| C8 | C7 | C6 | H36 | 179.6° | 180.0° |
| C7 | C8 | C9 | H39 | 179.8° | 180.0° |
| C8 | C9 | C10 | H39 | 180.0° | 179.5° |
| C8 | C9 | C10 | H40 | 179.3° | 179.7° |
| C9 | C8 | C7 | H37 | 179.7° | 179.8° |
| C10 | C9 | C8 | H38 | 179.7° | 179.7° |
| O12 | C11 | C13 | C14 | 161.7° | 180.0° |
| O12 | C11 | C13 | C29 | 13.0° | 0.3° |
| O12 | C11 | N1 | H31 | 178.6° | 180.0° |
| C11 | C13 | C14 | C29 | 174.5° | 179.7° |
| C11 | C13 | C14 | C15 | 172.5° | 180.0° |
| C11 | C13 | C29 | C17 | 173.7° | 179.9° |
| C13 | C11 | N1 | H31 | 1.9° | 0.0° |
| C11 | C13 | C14 | H41 | 7.5° | 0.1° |
| C11 | C13 | C29 | H50 | 6.3° | 0.0° |
| C13 | C14 | C15 | H41 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.5° | 0.0° |
| C13 | C14 | C15 | CL30 | 177.4° | 179.7° |
| C14 | C13 | C29 | C17 | 1.1° | 0.3° |
| C14 | C13 | C29 | H50 | 178.9° | 179.7° |
| C29 | C13 | C14 | C15 | 2.0° | 0.3° |
| C13 | C29 | C17 | C16 | 0.3° | 0.1° |
| C13 | C29 | C17 | C18 | 178.8° | 179.7° |
| C13 | C29 | C17 | H50 | 180.0° | 179.9° |
| C29 | C13 | C14 | H41 | 178.0° | 179.8° |
| C14 | C15 | C16 | CL30 | 179.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C14 | C15 | C16 | H42 | 179.8° | 179.7° |
| C15 | C16 | C17 | H42 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 178.4° | 180.0° |
| C15 | C16 | C17 | C29 | 0.8° | 0.4° |
| C16 | C15 | C14 | H41 | 178.5° | 179.9° |
| CL30 | C15 | C16 | C17 | 178.8° | 180.0° |
| CL30 | C15 | C16 | H42 | 1.2° | 0.0° |
| CL30 | C15 | C14 | H41 | 2.6° | 0.2° |
| C16 | C17 | C18 | C29 | 179.1° | 179.7° |
| C16 | C17 | C18 | O19 | 51.9° | 90.0° |
| C16 | C17 | C18 | H44 | 171.0° | 149.9° |
| C16 | C17 | C18 | H43 | 67.1° | 30.0° |
| C16 | C17 | C29 | H50 | 179.7° | 180.0° |
| C17 | C18 | O19 | H44 | 119.1° | 120.0° |
| C17 | C18 | O19 | H43 | 119.1° | 120.0° |
| C17 | C18 | O19 | C20 | 174.6° | 180.0° |
| C18 | C17 | C16 | H42 | 1.6° | 0.0° |
| C17 | C18 | H44 | H43 | 122.8° | 120.0° |
| C18 | C17 | C29 | H50 | 1.2° | 0.3° |
| C29 | C17 | C18 | O19 | 128.9° | 90.3° |
| C29 | C17 | C16 | H42 | 179.2° | 179.7° |
| C29 | C17 | C18 | H44 | 9.9° | 29.7° |
| C29 | C17 | C18 | H43 | 112.0° | 149.7° |
| C18 | O19 | C20 | C21 | 8.7° | 180.0° |
| C18 | O19 | C20 | C28 | 171.0° | 0.2° |
| O19 | C18 | H44 | H43 | 122.8° | 120.0° |
| O19 | C20 | C21 | C28 | 179.7° | 179.7° |
| O19 | C20 | C21 | C22 | 179.4° | 179.7° |
| O19 | C20 | C28 | N27 | 179.2° | 179.7° |
| C20 | O19 | C18 | H44 | 55.5° | 60.0° |
| C20 | O19 | C18 | H43 | 66.3° | 60.0° |
| O19 | C20 | C21 | H45 | 0.6° | 0.3° |
| O19 | C20 | C28 | H49 | 0.8° | 0.2° |
| C20 | C21 | C22 | H45 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C20 | C21 | C22 | C26 | 178.4° | 180.0° |
| C21 | C20 | C28 | N27 | 1.1° | 0.0° |
| C21 | C20 | C28 | H49 | 178.9° | 179.9° |
| C28 | C20 | C21 | C22 | 0.9° | 0.0° |
| C20 | C28 | N27 | C23 | 0.2° | 0.1° |
| C20 | C28 | N27 | H49 | 180.0° | 179.9° |
| C28 | C20 | C21 | H45 | 179.1° | 179.9° |
| C21 | C22 | C23 | C26 | 178.9° | 179.9° |
| C21 | C22 | C23 | N24 | 178.7° | 180.0° |
| C21 | C22 | C23 | N27 | 0.7° | 0.1° |
| C21 | C22 | C26 | C25 | 178.2° | 180.0° |
| C21 | C22 | C26 | H48 | 1.8° | 0.1° |
| C22 | C23 | N24 | N27 | 179.4° | 179.9° |
| C22 | C23 | N24 | C25 | 0.0° | 0.0° |
| C23 | C22 | C26 | C25 | 0.4° | 0.0° |
| C22 | C23 | N27 | C28 | 0.6° | 0.1° |
| C23 | C22 | C21 | H45 | 179.9° | 180.0° |
| C23 | C22 | C26 | H48 | 179.6° | 180.0° |
| C22 | C23 | N24 | H46 | 180.0° | 180.0° |
| C26 | C22 | C23 | N24 | 0.2° | 0.0° |
| C26 | C22 | C23 | N27 | 179.6° | 179.9° |
| C22 | C26 | C25 | N24 | 0.4° | 0.0° |
| C22 | C26 | C25 | H48 | 180.0° | 179.9° |
| C26 | C22 | C21 | H45 | 1.6° | 0.1° |
| C22 | C26 | C25 | H47 | 179.6° | 180.0° |
| C23 | N24 | C25 | H46 | 180.0° | 180.0° |
| C23 | N24 | C25 | C26 | 0.2° | 0.0° |
| N24 | C23 | N27 | C28 | 178.7° | 180.0° |
| C23 | N24 | C25 | H47 | 179.8° | 180.0° |
| N27 | C23 | N24 | C25 | 179.4° | 179.9° |
| C23 | N27 | C28 | H49 | 179.7° | 179.9° |
| N27 | C23 | N24 | H46 | 0.6° | 0.1° |
| N24 | C25 | C26 | H47 | 180.0° | 180.0° |
| N24 | C25 | C26 | H48 | 179.6° | 180.0° |
| C26 | C25 | N24 | H46 | 179.8° | 180.0° |
| H40 | C10 | C9 | H39 | 0.7° | 0.3° |
| H47 | C25 | C26 | H48 | 0.4° | 0.1° |
| H47 | C25 | N24 | H46 | 0.2° | 0.0° |
| H31 | N1 | C2 | H32 | 130.9° | 170.7° |
| H32 | C2 | C3 | H33 | 148.3° | 145.0° |
| H32 | C2 | C4 | H34 | 144.8° | 145.0° |
| H32 | C2 | C4 | H35 | 4.0° | 0.0° |
| H33 | C3 | C4 | H34 | 4.4° | 0.0° |
| H33 | C3 | C4 | H35 | 145.1° | 145.0° |
| H36 | C6 | C7 | H37 | 0.4° | 0.1° |
| H37 | C7 | C8 | H38 | 0.3° | 0.1° |
| H38 | C8 | C9 | H39 | 0.3° | 0.2° |
