KK2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | N2 | sing | 1.47Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| F3 | C13 | sing | 1.40Å | 1.36Å | |
| N2 | C6 | sing | 1.39Å | 1.44Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| N1 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| N1 | C7 | sing | 1.32Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| N4 | C7 | sing | 1.38Å | 1.35Å | |
| C7 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.56Å | |
| C5 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C8 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | F2 | sing | 1.40Å | 1.35Å | |
| C13 | F1 | sing | 1.40Å | 1.35Å | |
| C2 | O1 | sing | 1.43Å | 1.39Å | |
| O1 | C3 | sing | 1.43Å | 1.39Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C9 | 121.6° | 119.8° |
| C15 | C14 | C12 | 120.4° | 120.1° |
| C15 | C14 | H14 | 119.8° | 119.9° |
| C14 | C15 | H15 | 119.2° | 120.0° |
| C15 | C9 | C8 | 121.1° | 120.1° |
| C15 | C9 | C10 | 116.6° | 119.8° |
| C9 | C15 | H15 | 119.2° | 120.1° |
| C14 | C12 | C13 | 121.7° | 119.9° |
| C14 | C12 | C11 | 119.0° | 120.2° |
| C12 | C14 | H14 | 119.8° | 119.9° |
| N2 | C1 | C2 | 111.1° | 109.3° |
| C1 | N2 | C6 | 117.2° | 111.0° |
| C1 | N2 | C4 | 111.7° | 110.7° |
| N2 | C1 | H1 | 109.1° | 109.5° |
| N2 | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | O1 | 109.0° | 109.2° |
| C2 | C1 | H1 | 109.0° | 109.5° |
| C2 | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | H3 | 109.6° | 109.5° |
| C1 | C2 | H4 | 109.6° | 109.5° |
| F3 | C13 | C12 | 114.0° | 109.5° |
| F3 | C13 | F2 | 102.7° | 109.5° |
| F3 | C13 | F1 | 106.7° | 109.5° |
| C6 | N2 | C4 | 129.6° | 111.0° |
| N2 | C6 | N1 | 115.6° | 120.5° |
| N2 | C6 | C5 | 123.6° | 120.4° |
| N2 | C4 | C3 | 112.8° | 109.3° |
| N2 | C4 | H7 | 108.6° | 109.5° |
| N2 | C4 | H8 | 108.6° | 109.5° |
| C6 | N1 | C7 | 115.1° | 120.9° |
| N1 | C6 | C5 | 120.8° | 119.1° |
| N1 | C7 | N4 | 116.4° | 119.2° |
| N1 | C7 | N3 | 127.3° | 121.7° |
| C6 | C5 | C8 | 117.9° | 118.3° |
| C6 | C5 | H9 | 121.1° | 120.8° |
| N4 | C7 | N3 | 116.3° | 119.1° |
| C7 | N4 | H10 | 109.5° | 120.0° |
| C7 | N4 | H11 | 109.5° | 120.0° |
| C7 | N3 | C8 | 117.1° | 120.8° |
| C4 | C3 | O1 | 111.2° | 109.2° |
| C4 | C3 | H5 | 109.0° | 109.5° |
| C4 | C3 | H6 | 109.0° | 109.6° |
| C3 | C4 | H7 | 108.6° | 109.6° |
| C3 | C4 | H8 | 108.6° | 109.5° |
| C5 | C8 | N3 | 121.9° | 119.1° |
| C5 | C8 | C9 | 126.0° | 120.5° |
| C8 | C5 | H9 | 121.1° | 120.9° |
| N3 | C8 | C9 | 112.1° | 120.4° |
| C8 | C9 | C10 | 122.1° | 120.1° |
| C9 | C10 | C11 | 122.1° | 119.8° |
| C9 | C10 | H12 | 119.0° | 120.1° |
| C13 | C12 | C11 | 119.3° | 119.9° |
| C12 | C13 | F2 | 114.5° | 109.5° |
| C12 | C13 | F1 | 113.4° | 109.5° |
| C12 | C11 | C10 | 120.3° | 120.2° |
| C12 | C11 | H13 | 119.9° | 119.9° |
| F2 | C13 | F1 | 104.5° | 109.4° |
| C2 | O1 | C3 | 112.7° | 113.7° |
| O1 | C2 | H3 | 109.6° | 109.5° |
| O1 | C2 | H4 | 109.6° | 109.5° |
| O1 | C3 | H5 | 109.0° | 109.5° |
| O1 | C3 | H6 | 109.0° | 109.5° |
| C11 | C10 | H12 | 118.9° | 120.1° |
| C10 | C11 | H13 | 119.9° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H10 | N4 | H11 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C9 | H15 | 180.0° | 179.5° |
| C15 | C14 | C12 | H14 | 180.0° | 179.7° |
| C14 | C15 | C9 | C8 | 177.7° | 179.7° |
| C14 | C15 | C9 | C10 | 2.5° | 0.5° |
| C15 | C14 | C12 | C13 | 179.8° | 179.7° |
| C15 | C14 | C12 | C11 | 0.1° | 0.3° |
| C9 | C15 | C14 | C12 | 1.4° | 0.6° |
| C15 | C9 | C8 | C5 | 91.4° | 0.2° |
| C15 | C9 | C8 | N3 | 90.2° | 179.7° |
| C15 | C9 | C8 | C10 | 175.0° | 179.8° |
| C15 | C9 | C10 | C11 | 2.4° | 0.2° |
| C15 | C9 | C10 | H12 | 177.6° | 179.8° |
| C9 | C15 | C14 | H14 | 178.6° | 179.8° |
| C14 | C12 | C13 | F3 | 17.3° | 30.0° |
| C14 | C12 | C13 | C11 | 179.9° | 180.0° |
| C14 | C12 | C13 | F2 | 100.5° | 90.0° |
| C14 | C12 | C13 | F1 | 139.6° | 150.0° |
| C14 | C12 | C11 | C10 | 0.0° | 0.1° |
| C14 | C12 | C11 | H13 | 179.9° | 180.0° |
| C12 | C14 | C15 | H15 | 178.6° | 179.9° |
| N2 | C1 | C2 | H1 | 120.2° | 119.9° |
| N2 | C1 | C2 | H2 | 120.3° | 120.0° |
| C1 | N2 | C6 | C4 | 164.4° | 123.6° |
| C1 | N2 | C6 | N1 | 173.1° | 0.3° |
| C1 | N2 | C6 | C5 | 7.1° | 180.0° |
| C1 | N2 | C4 | C3 | 45.5° | 58.6° |
| N2 | C1 | C2 | O1 | 61.1° | 56.9° |
| N2 | C1 | H1 | H2 | 119.2° | 120.1° |
| N2 | C1 | C2 | H3 | 58.9° | 176.8° |
| N2 | C1 | C2 | H4 | 179.0° | 63.1° |
| C1 | N2 | C4 | H7 | 75.0° | 61.4° |
| C1 | N2 | C4 | H8 | 166.0° | 178.6° |
| C2 | C1 | N2 | C6 | 114.6° | 177.6° |
| C2 | C1 | N2 | C4 | 52.6° | 58.6° |
| C1 | C2 | O1 | H3 | 119.9° | 120.0° |
| C1 | C2 | O1 | H4 | 119.9° | 119.9° |
| C1 | C2 | O1 | C3 | 63.5° | 58.7° |
| C2 | C1 | H1 | H2 | 119.2° | 120.1° |
| C1 | C2 | H3 | H4 | 120.2° | 120.1° |
| F3 | C13 | C12 | F2 | 117.9° | 120.0° |
| F3 | C13 | C12 | F1 | 122.3° | 120.0° |
| F3 | C13 | C12 | C11 | 162.6° | 150.0° |
| F3 | C13 | F2 | F1 | 111.3° | 120.0° |
| N2 | C6 | N1 | C5 | 179.8° | 179.7° |
| N2 | C6 | N1 | C7 | 179.7° | 180.0° |
| C6 | N2 | C4 | C3 | 119.6° | 177.6° |
| N2 | C6 | C5 | C8 | 179.5° | 179.9° |
| C6 | N2 | C1 | H1 | 5.7° | 57.7° |
| C6 | N2 | C1 | H2 | 125.2° | 62.4° |
| C6 | N2 | C4 | H7 | 119.9° | 62.4° |
| C6 | N2 | C4 | H8 | 0.9° | 57.7° |
| N2 | C6 | C5 | H9 | 0.6° | 0.0° |
| C4 | N2 | C6 | N1 | 22.5° | 123.9° |
| C4 | N2 | C6 | C5 | 157.3° | 56.4° |
| N2 | C4 | C3 | H7 | 120.5° | 120.0° |
| N2 | C4 | C3 | H8 | 120.5° | 120.0° |
| N2 | C4 | C3 | O1 | 46.4° | 56.9° |
| C4 | N2 | C1 | H1 | 172.8° | 178.5° |
| C4 | N2 | C1 | H2 | 67.7° | 61.4° |
| N2 | C4 | C3 | H5 | 166.7° | 176.8° |
| N2 | C4 | C3 | H6 | 73.8° | 63.1° |
| N2 | C4 | H7 | H8 | 118.5° | 120.1° |
| C6 | N1 | C7 | N4 | 179.2° | 180.0° |
| C6 | N1 | C7 | N3 | 0.7° | 0.0° |
| N1 | C6 | C5 | C8 | 0.7° | 0.2° |
| N1 | C6 | C5 | H9 | 179.3° | 179.8° |
| C7 | N1 | C6 | C5 | 0.1° | 0.3° |
| N1 | C7 | N4 | N3 | 179.8° | 180.0° |
| N1 | C7 | N3 | C8 | 0.3° | 0.3° |
| N1 | C7 | N4 | H10 | 0.0° | 0.0° |
| N1 | C7 | N4 | H11 | 120.0° | 179.9° |
| C6 | C5 | C8 | H9 | 180.0° | 180.0° |
| C6 | C5 | C8 | N3 | 1.1° | 0.0° |
| C6 | C5 | C8 | C9 | 179.3° | 179.9° |
| N4 | C7 | N3 | C8 | 179.5° | 179.8° |
| C7 | N4 | H10 | H11 | 120.0° | 179.9° |
| C7 | N3 | C8 | C5 | 0.6° | 0.3° |
| C7 | N3 | C8 | C9 | 179.1° | 179.8° |
| N3 | C7 | N4 | H10 | 179.8° | 180.0° |
| N3 | C7 | N4 | H11 | 60.2° | 0.1° |
| C4 | C3 | O1 | C2 | 56.4° | 58.7° |
| C4 | C3 | O1 | H5 | 120.3° | 119.9° |
| C4 | C3 | O1 | H6 | 120.3° | 120.0° |
| C4 | C3 | H5 | H6 | 119.2° | 120.1° |
| C3 | C4 | H7 | H8 | 118.5° | 120.1° |
| C5 | C8 | N3 | C9 | 178.5° | 179.9° |
| C5 | C8 | C9 | C10 | 93.6° | 180.0° |
| N3 | C8 | C9 | C10 | 84.8° | 0.1° |
| N3 | C8 | C5 | H9 | 178.9° | 180.0° |
| C8 | C9 | C10 | C11 | 177.6° | 179.9° |
| C9 | C8 | C5 | H9 | 0.6° | 0.1° |
| C8 | C9 | C10 | H12 | 2.4° | 0.0° |
| C8 | C9 | C15 | H15 | 2.3° | 0.2° |
| C9 | C10 | C11 | C12 | 1.2° | 0.0° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | H13 | 178.7° | 179.9° |
| C10 | C9 | C15 | H15 | 177.5° | 180.0° |
| C12 | C13 | F2 | F1 | 124.6° | 120.0° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| C13 | C12 | C11 | H13 | 0.2° | 0.1° |
| C13 | C12 | C14 | H14 | 0.2° | 0.0° |
| C11 | C12 | C13 | F2 | 79.6° | 90.0° |
| C11 | C12 | C13 | F1 | 40.2° | 30.0° |
| C12 | C11 | C10 | H13 | 180.0° | 179.9° |
| C12 | C11 | C10 | H12 | 178.8° | 180.0° |
| C11 | C12 | C14 | H14 | 179.9° | 180.0° |
| O1 | C2 | C1 | H1 | 178.7° | 176.8° |
| O1 | C2 | C1 | H2 | 59.2° | 63.1° |
| O1 | C2 | H3 | H4 | 120.2° | 120.1° |
| C2 | O1 | C3 | H5 | 176.7° | 178.7° |
| C2 | O1 | C3 | H6 | 63.9° | 61.3° |
| C3 | O1 | C2 | H3 | 56.4° | 178.7° |
| C3 | O1 | C2 | H4 | 176.6° | 61.2° |
| O1 | C3 | H5 | H6 | 119.2° | 120.1° |
| O1 | C3 | C4 | H7 | 74.1° | 63.1° |
| O1 | C3 | C4 | H8 | 167.0° | 176.8° |
| H1 | C1 | C2 | H3 | 61.4° | 63.2° |
| H1 | C1 | C2 | H4 | 58.8° | 56.9° |
| H2 | C1 | C2 | H3 | 179.1° | 56.8° |
| H2 | C1 | C2 | H4 | 60.7° | 177.0° |
| H5 | C3 | C4 | H7 | 46.2° | 56.9° |
| H5 | C3 | C4 | H8 | 72.8° | 63.2° |
| H6 | C3 | C4 | H7 | 165.7° | 176.9° |
| H6 | C3 | C4 | H8 | 46.7° | 56.9° |
| H12 | C10 | C11 | H13 | 1.3° | 0.1° |
| H14 | C14 | C15 | H15 | 1.4° | 0.3° |
