2NK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C11 | sing | 1.35Å | 1.35Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | O1 | sing | 1.36Å | 1.35Å | |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | N2 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | N2 | sing | 1.39Å | 1.43Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | N3 | sing | 1.47Å | 1.46Å | |
| C9 | F1 | sing | 1.35Å | 1.36Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C21 | sing | 1.47Å | 1.47Å | |
| N3 | C22 | sing | 1.47Å | 1.47Å | |
| N3 | C20 | sing | 1.47Å | 1.46Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C11 | C12 | 119.2° | 119.9° |
| F2 | C11 | C10 | 118.0° | 120.0° |
| C11 | C12 | C6 | 119.2° | 119.9° |
| C12 | C11 | C10 | 122.8° | 120.0° |
| C11 | C12 | H5 | 120.4° | 120.0° |
| C12 | C6 | C5 | 120.8° | 120.0° |
| C12 | C6 | C8 | 118.5° | 119.9° |
| C6 | C12 | H5 | 120.4° | 120.0° |
| C2 | N1 | C1 | 117.4° | 122.1° |
| N1 | C2 | C3 | 123.9° | 121.2° |
| N1 | C2 | H2 | 118.1° | 119.4° |
| N1 | C1 | C5 | 124.2° | 120.8° |
| N1 | C1 | H1 | 117.9° | 119.6° |
| C2 | C3 | C4 | 118.7° | 119.2° |
| C3 | C2 | H2 | 118.0° | 119.4° |
| C2 | C3 | H3 | 120.7° | 120.4° |
| C1 | C5 | C4 | 117.4° | 118.7° |
| C1 | C5 | C6 | 119.1° | 120.6° |
| C5 | C1 | H1 | 117.9° | 119.6° |
| C11 | C10 | O1 | 114.3° | 119.9° |
| C11 | C10 | C9 | 117.7° | 120.2° |
| C14 | C13 | C7 | 121.3° | 119.9° |
| C13 | C14 | C15 | 120.8° | 120.1° |
| C14 | C13 | H6 | 119.4° | 120.1° |
| C13 | C14 | H7 | 119.6° | 120.0° |
| C13 | C7 | C4 | 121.0° | 120.1° |
| C13 | C7 | C17 | 117.8° | 119.9° |
| C7 | C13 | H6 | 119.3° | 120.0° |
| C3 | C4 | C5 | 118.3° | 118.0° |
| C3 | C4 | C7 | 117.1° | 121.0° |
| C4 | C3 | H3 | 120.7° | 120.4° |
| C4 | C5 | C6 | 123.4° | 120.6° |
| C5 | C4 | C7 | 124.4° | 121.0° |
| C5 | C6 | C8 | 120.6° | 120.1° |
| C4 | C7 | C17 | 121.2° | 120.1° |
| C14 | C15 | N2 | 121.0° | 120.0° |
| C14 | C15 | C16 | 118.1° | 120.1° |
| C15 | C14 | H7 | 119.6° | 120.0° |
| C6 | C8 | C9 | 120.5° | 120.0° |
| C6 | C8 | H4 | 119.7° | 120.0° |
| C7 | C17 | C16 | 121.4° | 120.0° |
| C7 | C17 | H9 | 119.3° | 120.0° |
| O1 | C10 | C9 | 128.0° | 120.0° |
| C10 | O1 | H10 | 109.5° | 114.0° |
| C10 | C9 | C8 | 121.3° | 120.1° |
| C10 | C9 | F1 | 119.7° | 120.0° |
| C19 | C18 | N2 | 111.2° | 109.3° |
| C18 | C19 | N3 | 110.9° | 109.4° |
| C19 | C18 | H11 | 109.0° | 109.5° |
| C19 | C18 | H12 | 109.0° | 109.5° |
| C18 | C19 | H13 | 109.1° | 109.5° |
| C18 | C19 | H14 | 109.1° | 109.5° |
| C18 | N2 | C15 | 115.5° | 111.0° |
| C18 | N2 | C21 | 112.4° | 110.9° |
| N2 | C18 | H11 | 109.0° | 109.5° |
| N2 | C18 | H12 | 109.0° | 109.5° |
| C8 | C9 | F1 | 119.0° | 120.0° |
| C9 | C8 | H4 | 119.8° | 120.1° |
| N2 | C15 | C16 | 120.9° | 119.9° |
| C15 | N2 | C21 | 116.3° | 111.0° |
| C15 | C16 | C17 | 120.6° | 120.1° |
| C15 | C16 | H8 | 119.7° | 119.9° |
| C19 | N3 | C22 | 110.6° | 111.0° |
| C19 | N3 | C20 | 109.5° | 110.8° |
| N3 | C19 | H13 | 109.1° | 109.5° |
| N3 | C19 | H14 | 109.1° | 109.4° |
| C17 | C16 | H8 | 119.7° | 120.0° |
| C16 | C17 | H9 | 119.3° | 120.1° |
| N2 | C21 | C20 | 111.5° | 109.3° |
| N2 | C21 | H18 | 109.0° | 109.5° |
| N2 | C21 | H19 | 109.0° | 109.5° |
| C22 | N3 | C20 | 110.8° | 111.0° |
| N3 | C22 | H20 | 109.5° | 109.5° |
| N3 | C22 | H21 | 109.5° | 109.4° |
| N3 | C22 | H22 | 109.5° | 109.5° |
| N3 | C20 | C21 | 110.9° | 109.4° |
| N3 | C20 | H16 | 109.1° | 109.5° |
| N3 | C20 | H17 | 109.1° | 109.4° |
| C21 | C20 | H16 | 109.1° | 109.5° |
| C21 | C20 | H17 | 109.1° | 109.5° |
| C20 | C21 | H18 | 109.0° | 109.5° |
| C20 | C21 | H19 | 108.9° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.4° | 109.4° |
| H20 | C22 | H22 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C11 | C12 | C10 | 177.7° | 179.7° |
| F2 | C11 | C12 | C6 | 175.8° | 179.7° |
| F2 | C11 | C10 | O1 | 0.8° | 0.0° |
| F2 | C11 | C10 | C9 | 178.1° | 180.0° |
| F2 | C11 | C12 | H5 | 4.2° | 0.2° |
| C11 | C12 | C6 | H5 | 180.0° | 179.5° |
| C11 | C12 | C6 | C5 | 172.7° | 179.7° |
| C11 | C12 | C6 | C8 | 3.2° | 0.5° |
| C12 | C11 | C10 | O1 | 178.5° | 179.7° |
| C12 | C11 | C10 | C9 | 0.4° | 0.3° |
| C12 | C6 | C5 | C1 | 129.3° | 129.7° |
| C6 | C12 | C11 | C10 | 1.9° | 0.6° |
| C12 | C6 | C5 | C4 | 50.2° | 50.6° |
| C12 | C6 | C5 | C8 | 175.9° | 179.8° |
| C12 | C6 | C8 | C9 | 2.4° | 0.3° |
| C12 | C6 | C8 | H4 | 177.7° | 179.8° |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | N1 | C1 | C5 | 0.7° | 0.0° |
| N1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C1 | H1 | 179.3° | 179.7° |
| N1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C1 | N1 | C2 | C3 | 1.5° | 0.0° |
| N1 | C1 | C5 | H1 | 180.0° | 179.6° |
| N1 | C1 | C5 | C4 | 1.6° | 0.0° |
| N1 | C1 | C5 | C6 | 177.9° | 179.7° |
| C1 | N1 | C2 | H2 | 178.6° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.5° | 0.0° |
| C2 | C3 | C4 | C7 | 172.5° | 180.0° |
| C1 | C5 | C4 | C3 | 3.1° | 0.0° |
| C1 | C5 | C4 | C6 | 179.5° | 179.7° |
| C1 | C5 | C4 | C7 | 171.4° | 180.0° |
| C1 | C5 | C6 | C8 | 54.8° | 50.0° |
| C11 | C10 | O1 | C9 | 178.8° | 180.0° |
| C11 | C10 | C9 | C8 | 1.3° | 0.1° |
| C11 | C10 | C9 | F1 | 178.1° | 180.0° |
| C10 | C11 | C12 | H5 | 178.1° | 179.9° |
| C11 | C10 | O1 | H10 | 180.0° | 90.0° |
| C14 | C13 | C7 | H6 | 180.0° | 180.0° |
| C14 | C13 | C7 | C4 | 176.3° | 180.0° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C14 | C13 | C7 | C17 | 2.2° | 0.3° |
| C13 | C14 | C15 | N2 | 177.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C7 | C4 | C3 | 50.9° | 130.3° |
| C13 | C7 | C4 | C5 | 134.4° | 49.7° |
| C13 | C7 | C4 | C17 | 178.5° | 179.7° |
| C7 | C13 | C14 | C15 | 0.6° | 0.0° |
| C13 | C7 | C17 | C16 | 3.0° | 0.6° |
| C7 | C13 | C14 | H7 | 179.4° | 179.9° |
| C13 | C7 | C17 | H9 | 177.0° | 179.7° |
| C3 | C4 | C5 | C7 | 174.6° | 180.0° |
| C3 | C4 | C5 | C6 | 176.4° | 179.7° |
| C3 | C4 | C7 | C17 | 130.5° | 50.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C4 | C5 | C6 | C8 | 125.7° | 129.7° |
| C5 | C4 | C7 | C17 | 44.1° | 130.0° |
| C4 | C5 | C1 | H1 | 178.4° | 179.7° |
| C5 | C4 | C3 | H3 | 177.5° | 180.0° |
| C6 | C5 | C4 | C7 | 9.1° | 0.3° |
| C5 | C6 | C8 | C9 | 173.6° | 180.0° |
| C6 | C5 | C1 | H1 | 2.1° | 0.0° |
| C5 | C6 | C8 | H4 | 6.3° | 0.0° |
| C5 | C6 | C12 | H5 | 7.3° | 0.2° |
| C4 | C7 | C17 | C16 | 175.6° | 179.8° |
| C7 | C4 | C3 | H3 | 7.5° | 0.1° |
| C4 | C7 | C13 | H6 | 3.7° | 0.1° |
| C4 | C7 | C17 | H9 | 4.4° | 0.1° |
| C14 | C15 | N2 | C18 | 9.7° | 56.2° |
| C14 | C15 | N2 | C16 | 177.4° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C14 | C15 | N2 | C21 | 144.7° | 180.0° |
| C15 | C14 | C13 | H6 | 179.4° | 180.0° |
| C14 | C15 | C16 | H8 | 179.7° | 180.0° |
| C6 | C8 | C9 | C10 | 0.1° | 0.0° |
| C6 | C8 | C9 | H4 | 180.0° | 179.9° |
| C6 | C8 | C9 | F1 | 179.5° | 180.0° |
| C8 | C6 | C12 | H5 | 176.7° | 180.0° |
| C7 | C17 | C16 | C15 | 2.0° | 0.5° |
| C7 | C17 | C16 | H9 | 180.0° | 179.7° |
| C17 | C7 | C13 | H6 | 177.7° | 179.8° |
| C7 | C17 | C16 | H8 | 178.0° | 179.7° |
| O1 | C10 | C9 | C8 | 177.4° | 179.9° |
| O1 | C10 | C9 | F1 | 3.1° | 0.0° |
| C10 | C9 | C8 | F1 | 179.5° | 180.0° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C9 | C10 | O1 | H10 | 1.2° | 90.0° |
| C19 | C18 | N2 | H11 | 120.3° | 120.0° |
| C19 | C18 | N2 | H12 | 120.3° | 120.0° |
| C19 | C18 | N2 | C15 | 171.2° | 176.8° |
| C18 | C19 | N3 | H13 | 120.2° | 120.0° |
| C18 | C19 | N3 | H14 | 120.2° | 119.9° |
| C19 | C18 | N2 | C21 | 52.0° | 59.3° |
| C18 | C19 | N3 | C22 | 177.7° | 176.8° |
| C18 | C19 | N3 | C20 | 60.0° | 59.3° |
| C19 | C18 | H11 | H12 | 119.2° | 120.1° |
| C18 | C19 | H13 | H14 | 119.3° | 120.0° |
| C18 | N2 | C15 | C21 | 135.1° | 123.8° |
| C18 | N2 | C15 | C16 | 167.7° | 123.8° |
| N2 | C18 | C19 | N3 | 56.4° | 58.4° |
| C18 | N2 | C21 | C20 | 51.4° | 59.3° |
| N2 | C18 | H11 | H12 | 119.2° | 120.1° |
| N2 | C18 | C19 | H13 | 63.8° | 61.6° |
| N2 | C18 | C19 | H14 | 176.7° | 178.3° |
| C18 | N2 | C21 | H18 | 68.9° | 60.6° |
| C18 | N2 | C21 | H19 | 171.6° | 179.3° |
| N2 | C15 | C16 | C17 | 177.2° | 179.8° |
| C15 | N2 | C21 | C20 | 172.2° | 176.9° |
| N2 | C15 | C14 | H7 | 2.1° | 0.0° |
| N2 | C15 | C16 | H8 | 2.8° | 0.0° |
| C15 | N2 | C18 | H11 | 68.5° | 56.8° |
| C15 | N2 | C18 | H12 | 50.9° | 63.2° |
| C15 | N2 | C21 | H18 | 67.5° | 63.2° |
| C15 | N2 | C21 | H19 | 52.0° | 56.9° |
| C15 | C16 | C17 | H8 | 180.0° | 179.8° |
| C16 | C15 | N2 | C21 | 32.7° | 0.1° |
| C16 | C15 | C14 | H7 | 179.6° | 179.9° |
| C15 | C16 | C17 | H9 | 178.0° | 179.7° |
| C19 | N3 | C22 | C20 | 121.6° | 123.8° |
| C19 | N3 | C20 | C21 | 59.2° | 59.3° |
| N3 | C19 | C18 | H11 | 63.8° | 178.4° |
| N3 | C19 | C18 | H12 | 176.7° | 61.5° |
| N3 | C19 | H13 | H14 | 119.4° | 120.0° |
| C19 | N3 | C20 | H16 | 61.1° | 60.7° |
| C19 | N3 | C20 | H17 | 179.4° | 179.4° |
| C19 | N3 | C22 | H20 | 180.0° | 60.1° |
| C19 | N3 | C22 | H21 | 60.0° | 180.0° |
| C19 | N3 | C22 | H22 | 60.0° | 60.0° |
| F1 | C9 | C8 | H4 | 0.5° | 0.1° |
| N2 | C21 | C20 | N3 | 55.0° | 58.4° |
| N2 | C21 | C20 | H18 | 120.3° | 120.0° |
| N2 | C21 | C20 | H19 | 120.3° | 119.9° |
| C21 | N2 | C18 | H11 | 68.3° | 179.3° |
| C21 | N2 | C18 | H12 | 172.3° | 60.6° |
| N2 | C21 | C20 | H16 | 65.2° | 61.6° |
| N2 | C21 | C20 | H17 | 175.3° | 178.4° |
| N2 | C21 | H18 | H19 | 119.1° | 120.0° |
| C22 | N3 | C20 | C21 | 178.6° | 176.8° |
| C22 | N3 | C19 | H13 | 62.1° | 63.2° |
| C22 | N3 | C19 | H14 | 57.5° | 56.9° |
| C22 | N3 | C20 | H16 | 61.2° | 63.2° |
| C22 | N3 | C20 | H17 | 58.3° | 56.8° |
| N3 | C22 | H20 | H21 | 120.0° | 119.9° |
| N3 | C22 | H20 | H22 | 120.0° | 120.1° |
| N3 | C22 | H21 | H22 | 120.0° | 120.0° |
| N3 | C20 | C21 | H16 | 120.2° | 120.0° |
| N3 | C20 | C21 | H17 | 120.2° | 120.0° |
| C20 | N3 | C19 | H13 | 60.3° | 60.7° |
| C20 | N3 | C19 | H14 | 179.8° | 179.2° |
| N3 | C20 | H16 | H17 | 119.3° | 120.0° |
| N3 | C20 | C21 | H18 | 65.3° | 61.5° |
| N3 | C20 | C21 | H19 | 175.4° | 178.4° |
| C20 | N3 | C22 | H20 | 58.4° | 176.2° |
| C20 | N3 | C22 | H21 | 61.6° | 56.3° |
| C20 | N3 | C22 | H22 | 178.4° | 63.8° |
| C21 | C20 | H16 | H17 | 119.4° | 120.1° |
| C20 | C21 | H18 | H19 | 119.0° | 120.1° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| H6 | C13 | C14 | H7 | 0.6° | 0.0° |
| H8 | C16 | C17 | H9 | 2.0° | 0.0° |
| H11 | C18 | C19 | H13 | 176.0° | 58.4° |
| H11 | C18 | C19 | H14 | 56.4° | 61.7° |
| H12 | C18 | C19 | H13 | 56.5° | 178.4° |
| H12 | C18 | C19 | H14 | 63.1° | 58.4° |
| H16 | C20 | C21 | H18 | 174.5° | 178.5° |
| H16 | C20 | C21 | H19 | 55.1° | 58.4° |
| H17 | C20 | C21 | H18 | 54.9° | 58.4° |
| H17 | C20 | C21 | H19 | 64.4° | 61.7° |
| H20 | C22 | H21 | H22 | 120.0° | 120.0° |
