KK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL11 | C10 | sing | 1.74Å | 1.74Å | |
| C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | N3 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| N3 | C2 | sing | 1.35Å | 1.33Å | |
| C5 | C6 | sing | 1.55Å | 1.52Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å | |
| C13 | H23 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL11 | C10 | C9 | 119.5° | 120.0° |
| CL11 | C10 | C12 | 119.6° | 120.0° |
| C9 | C10 | C12 | 121.0° | 120.0° |
| C10 | C9 | C8 | 119.7° | 120.0° |
| C10 | C9 | H21 | 120.2° | 120.0° |
| C10 | C12 | C13 | 119.4° | 120.0° |
| C10 | C12 | H22 | 120.3° | 120.0° |
| C9 | C8 | C7 | 120.6° | 120.0° |
| C9 | C8 | H20 | 119.7° | 120.1° |
| C8 | C9 | H21 | 120.2° | 119.9° |
| C12 | C13 | C7 | 120.6° | 120.1° |
| C13 | C12 | H22 | 120.3° | 120.0° |
| C12 | C13 | H23 | 119.7° | 120.0° |
| C8 | C7 | C13 | 118.8° | 120.0° |
| C8 | C7 | C4 | 119.9° | 120.0° |
| C7 | C8 | H20 | 119.7° | 119.9° |
| C13 | C7 | C4 | 121.3° | 120.0° |
| C7 | C13 | H23 | 119.7° | 119.9° |
| C7 | C4 | N3 | 110.0° | 110.3° |
| C7 | C4 | C5 | 114.1° | 110.4° |
| C7 | C4 | H14 | 109.4° | 110.2° |
| N3 | C4 | C5 | 103.9° | 105.5° |
| C4 | N3 | C2 | 115.1° | 111.3° |
| C4 | N3 | H2 | 122.5° | 124.4° |
| N3 | C4 | H14 | 110.2° | 110.2° |
| C4 | C5 | C6 | 105.2° | 101.7° |
| C4 | C5 | H17 | 110.5° | 110.9° |
| C4 | C5 | H16 | 110.5° | 111.1° |
| C5 | C4 | H14 | 109.1° | 110.1° |
| N3 | C2 | O1 | 125.1° | 124.9° |
| N3 | C2 | C6 | 108.1° | 110.1° |
| C2 | N3 | H2 | 122.5° | 124.3° |
| C5 | C6 | C2 | 105.4° | 104.2° |
| C6 | C5 | H17 | 110.5° | 111.0° |
| C6 | C5 | H16 | 110.5° | 111.0° |
| C5 | C6 | H18 | 110.5° | 110.5° |
| C5 | C6 | H19 | 110.5° | 110.5° |
| O1 | C2 | C6 | 126.8° | 125.0° |
| C2 | C6 | H18 | 110.5° | 110.5° |
| C2 | C6 | H19 | 110.5° | 110.4° |
| H17 | C5 | H16 | 109.5° | 110.8° |
| H18 | C6 | H19 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL11 | C10 | C9 | C12 | 180.0° | 179.7° |
| CL11 | C10 | C9 | C8 | 180.0° | 180.0° |
| CL11 | C10 | C12 | C13 | 179.9° | 180.0° |
| CL11 | C10 | C12 | H22 | 0.0° | 0.3° |
| CL11 | C10 | C9 | H21 | 0.0° | 0.3° |
| C10 | C9 | C8 | H21 | 180.0° | 179.7° |
| C9 | C10 | C12 | C13 | 0.0° | 0.3° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C10 | C9 | C8 | H20 | 180.0° | 180.0° |
| C9 | C10 | C12 | H22 | 180.0° | 180.0° |
| C12 | C10 | C9 | C8 | 0.0° | 0.3° |
| C10 | C12 | C13 | H22 | 180.0° | 179.7° |
| C10 | C12 | C13 | C7 | 0.1° | 0.1° |
| C10 | C12 | C13 | H23 | 179.9° | 179.9° |
| C12 | C10 | C9 | H21 | 180.0° | 180.0° |
| C9 | C8 | C7 | H20 | 180.0° | 180.0° |
| C9 | C8 | C7 | C13 | 0.1° | 0.3° |
| C9 | C8 | C7 | C4 | 179.9° | 180.0° |
| C12 | C13 | C7 | C8 | 0.1° | 0.2° |
| C12 | C13 | C7 | H23 | 180.0° | 180.0° |
| C12 | C13 | C7 | C4 | 180.0° | 180.0° |
| C8 | C7 | C13 | C4 | 179.9° | 179.7° |
| C8 | C7 | C4 | N3 | 70.0° | 141.4° |
| C8 | C7 | C4 | C5 | 46.3° | 102.4° |
| C8 | C7 | C13 | H23 | 179.9° | 179.8° |
| C8 | C7 | C4 | H14 | 168.8° | 19.5° |
| C7 | C8 | C9 | H21 | 180.0° | 179.7° |
| C13 | C7 | C4 | N3 | 109.9° | 38.8° |
| C13 | C7 | C4 | C5 | 133.8° | 77.3° |
| C13 | C7 | C8 | H20 | 179.9° | 179.7° |
| C7 | C13 | C12 | H22 | 179.9° | 179.7° |
| C13 | C7 | C4 | H14 | 11.3° | 160.8° |
| C7 | C4 | N3 | C5 | 122.6° | 119.2° |
| C7 | C4 | N3 | H14 | 120.7° | 121.9° |
| C7 | C4 | C5 | H14 | 122.7° | 122.0° |
| C7 | C4 | N3 | C2 | 121.6° | 136.0° |
| C7 | C4 | C5 | C6 | 128.2° | 144.5° |
| C7 | C4 | C5 | H17 | 8.9° | 97.4° |
| C7 | C4 | C5 | H16 | 112.4° | 26.3° |
| C4 | C7 | C8 | H20 | 0.1° | 0.0° |
| C4 | C7 | C13 | H23 | 0.0° | 0.0° |
| C7 | C4 | N3 | H2 | 58.4° | 43.9° |
| N3 | C4 | C5 | H14 | 117.5° | 118.9° |
| C4 | N3 | C2 | H2 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 8.4° | 25.4° |
| C4 | N3 | C2 | O1 | 169.8° | 179.5° |
| C4 | N3 | C2 | C6 | 10.2° | 0.1° |
| N3 | C4 | C5 | H17 | 110.9° | 143.5° |
| N3 | C4 | C5 | H16 | 127.8° | 92.8° |
| C5 | C4 | N3 | C2 | 0.9° | 16.8° |
| C4 | C5 | C6 | H17 | 119.3° | 118.0° |
| C4 | C5 | C6 | H16 | 119.3° | 118.3° |
| C4 | C5 | C6 | C2 | 14.0° | 24.9° |
| C4 | C5 | H17 | H16 | 121.9° | 123.9° |
| C4 | C5 | C6 | H18 | 133.4° | 93.8° |
| C4 | C5 | C6 | H19 | 105.4° | 143.5° |
| C5 | C4 | N3 | H2 | 179.1° | 163.1° |
| N3 | C2 | C6 | C5 | 15.0° | 16.5° |
| N3 | C2 | O1 | C6 | 180.0° | 179.6° |
| N3 | C2 | C6 | H18 | 134.3° | 102.2° |
| N3 | C2 | C6 | H19 | 104.4° | 135.1° |
| C2 | N3 | C4 | H14 | 117.7° | 102.0° |
| C5 | C6 | C2 | O1 | 165.0° | 163.8° |
| C5 | C6 | C2 | H18 | 119.3° | 118.7° |
| C5 | C6 | C2 | H19 | 119.4° | 118.6° |
| C6 | C5 | H17 | H16 | 122.0° | 123.8° |
| C5 | C6 | H18 | H19 | 121.9° | 122.6° |
| C6 | C5 | C4 | H14 | 109.1° | 93.5° |
| O1 | C2 | C6 | H18 | 45.7° | 77.5° |
| O1 | C2 | C6 | H19 | 75.6° | 45.2° |
| O1 | C2 | N3 | H2 | 10.2° | 0.5° |
| C2 | C6 | C5 | H17 | 105.3° | 143.0° |
| C2 | C6 | C5 | H16 | 133.3° | 93.3° |
| C2 | C6 | H18 | H19 | 121.9° | 122.6° |
| C6 | C2 | N3 | H2 | 169.8° | 179.8° |
| H17 | C5 | C6 | H18 | 14.1° | 24.2° |
| H17 | C5 | C6 | H19 | 135.3° | 98.4° |
| H17 | C5 | C4 | H14 | 131.6° | 24.6° |
| H16 | C5 | C6 | H18 | 107.3° | 147.9° |
| H16 | C5 | C6 | H19 | 14.0° | 25.3° |
| H16 | C5 | C4 | H14 | 10.3° | 148.3° |
| H20 | C8 | C9 | H21 | 0.0° | 0.3° |
| H22 | C12 | C13 | H23 | 0.1° | 0.2° |
| H2 | N3 | C4 | H14 | 62.3° | 78.0° |
