KLU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | O3 | sing | 1.36Å | 1.37Å | |
| C11 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| O3 | C2 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C1 | sing | 1.35Å | 1.33Å | |
| C6 | N1 | sing | 1.41Å | 1.43Å | |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.35Å | 1.37Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | O2 | doub | 1.21Å | 1.22Å | |
| C5 | CL1 | sing | 1.80Å | 1.56Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 119.8° | 120.3° |
| C9 | C10 | C11 | 119.7° | 120.1° |
| C9 | C10 | H9 | 120.2° | 120.0° |
| C10 | C9 | H8 | 120.1° | 119.9° |
| C9 | C8 | C7 | 120.7° | 120.0° |
| C9 | C8 | H7 | 119.7° | 120.0° |
| C8 | C9 | H8 | 120.1° | 119.8° |
| C10 | C11 | O3 | 115.4° | 119.7° |
| C10 | C11 | C6 | 121.6° | 119.5° |
| C11 | C10 | H9 | 120.1° | 119.9° |
| C8 | C7 | C6 | 120.6° | 119.9° |
| C8 | C7 | H6 | 119.7° | 120.1° |
| C7 | C8 | H7 | 119.7° | 119.9° |
| O3 | C11 | C6 | 123.0° | 120.8° |
| C11 | O3 | C2 | 115.9° | 117.7° |
| C11 | C6 | C7 | 117.6° | 120.2° |
| C11 | C6 | N1 | 120.4° | 119.7° |
| O3 | C2 | C1 | 111.9° | 109.5° |
| O3 | C2 | C3 | 113.3° | 108.8° |
| O3 | C2 | H1 | 108.6° | 109.7° |
| C7 | C6 | N1 | 122.0° | 120.1° |
| C6 | C7 | H6 | 119.7° | 120.1° |
| N2 | C1 | O1 | 119.9° | 120.0° |
| N2 | C1 | C2 | 115.3° | 120.0° |
| C1 | N2 | H11 | 120.0° | 120.0° |
| C1 | N2 | H10 | 120.0° | 120.1° |
| C6 | N1 | C3 | 116.8° | 117.7° |
| C6 | N1 | C4 | 121.8° | 121.1° |
| O1 | C1 | C2 | 124.7° | 120.1° |
| C1 | C2 | C3 | 108.6° | 109.6° |
| C1 | C2 | H1 | 107.0° | 109.6° |
| C2 | C3 | N1 | 110.9° | 107.5° |
| C3 | C2 | H1 | 107.1° | 109.6° |
| C2 | C3 | H3 | 109.1° | 109.9° |
| C2 | C3 | H2 | 109.1° | 109.9° |
| C3 | N1 | C4 | 121.3° | 121.2° |
| N1 | C3 | H3 | 109.1° | 109.8° |
| N1 | C3 | H2 | 109.1° | 109.8° |
| N1 | C4 | C5 | 118.9° | 120.0° |
| N1 | C4 | O2 | 121.2° | 120.0° |
| C5 | C4 | O2 | 119.9° | 120.0° |
| C4 | C5 | CL1 | 118.1° | 109.5° |
| C4 | C5 | H12 | 107.3° | 109.4° |
| C4 | C5 | H5 | 107.3° | 109.4° |
| CL1 | C5 | H12 | 107.3° | 109.5° |
| CL1 | C5 | H5 | 107.3° | 109.5° |
| H12 | C5 | H5 | 109.5° | 109.5° |
| H3 | C3 | H2 | 109.5° | 109.9° |
| H11 | N2 | H10 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C9 | C10 | C11 | O3 | 177.6° | 179.8° |
| C9 | C10 | C11 | C6 | 1.1° | 0.2° |
| C10 | C9 | C8 | H7 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H6 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 179.4° | 180.0° |
| C10 | C11 | O3 | C6 | 176.4° | 179.9° |
| C10 | C11 | O3 | C2 | 162.4° | 159.6° |
| C10 | C11 | C6 | C7 | 1.2° | 0.2° |
| C10 | C11 | C6 | N1 | 180.0° | 179.8° |
| C11 | C10 | C9 | H8 | 179.4° | 180.0° |
| C8 | C7 | C6 | C11 | 0.8° | 0.2° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | N1 | 179.5° | 179.9° |
| C7 | C8 | C9 | H8 | 179.8° | 179.9° |
| O3 | C11 | C6 | C7 | 177.4° | 179.7° |
| O3 | C11 | C6 | N1 | 3.8° | 0.3° |
| C11 | O3 | C2 | C1 | 167.4° | 169.5° |
| C11 | O3 | C2 | C3 | 44.2° | 49.7° |
| O3 | C11 | C10 | H9 | 2.4° | 0.2° |
| C11 | O3 | C2 | H1 | 74.6° | 70.2° |
| C6 | C11 | O3 | C2 | 21.2° | 20.4° |
| C11 | C6 | C7 | N1 | 178.8° | 180.0° |
| C11 | C6 | N1 | C3 | 11.6° | 13.4° |
| C11 | C6 | N1 | C4 | 169.6° | 166.3° |
| C11 | C6 | C7 | H6 | 179.3° | 179.8° |
| C6 | C11 | C10 | H9 | 178.9° | 179.9° |
| O3 | C2 | C1 | N2 | 38.5° | 175.7° |
| O3 | C2 | C1 | O1 | 137.9° | 4.4° |
| O3 | C2 | C1 | C3 | 125.8° | 119.3° |
| O3 | C2 | C1 | H1 | 118.9° | 120.4° |
| O3 | C2 | C3 | H1 | 119.8° | 120.0° |
| O3 | C2 | C3 | N1 | 50.3° | 58.3° |
| O3 | C2 | C3 | H3 | 70.0° | 177.7° |
| O3 | C2 | C3 | H2 | 170.4° | 61.3° |
| C7 | C6 | N1 | C3 | 169.7° | 166.5° |
| C7 | C6 | N1 | C4 | 9.1° | 13.8° |
| C6 | C7 | C8 | H7 | 179.7° | 179.9° |
| N2 | C1 | O1 | C2 | 176.2° | 179.9° |
| N2 | C1 | C2 | C3 | 164.3° | 65.0° |
| N2 | C1 | C2 | H1 | 80.4° | 55.4° |
| C1 | N2 | H11 | H10 | 180.0° | 180.0° |
| C6 | N1 | C3 | C2 | 33.5° | 41.7° |
| C6 | N1 | C3 | C4 | 178.8° | 179.7° |
| C6 | N1 | C4 | C5 | 143.5° | 174.2° |
| C6 | N1 | C4 | O2 | 37.8° | 5.8° |
| N1 | C6 | C7 | H6 | 0.5° | 0.1° |
| C6 | N1 | C3 | H3 | 86.7° | 161.2° |
| C6 | N1 | C3 | H2 | 153.7° | 77.8° |
| O1 | C1 | C2 | C3 | 12.0° | 114.9° |
| O1 | C1 | C2 | H1 | 103.2° | 124.8° |
| O1 | C1 | N2 | H11 | 0.0° | 0.1° |
| O1 | C1 | N2 | H10 | 180.0° | 179.9° |
| C1 | C2 | C3 | H1 | 115.2° | 120.3° |
| C1 | C2 | C3 | N1 | 175.3° | 178.0° |
| C1 | C2 | C3 | H3 | 55.0° | 62.6° |
| C1 | C2 | C3 | H2 | 64.6° | 58.4° |
| C2 | C1 | N2 | H11 | 176.6° | 180.0° |
| C2 | C1 | N2 | H10 | 3.5° | 0.0° |
| C2 | C3 | N1 | H3 | 120.2° | 119.5° |
| C2 | C3 | N1 | H2 | 120.2° | 119.5° |
| C2 | C3 | N1 | C4 | 147.7° | 138.0° |
| C2 | C3 | H3 | H2 | 119.4° | 121.0° |
| C3 | N1 | C4 | C5 | 35.2° | 6.1° |
| C3 | N1 | C4 | O2 | 143.4° | 173.9° |
| N1 | C3 | C2 | H1 | 69.5° | 61.8° |
| N1 | C3 | H3 | H2 | 119.3° | 120.9° |
| N1 | C4 | C5 | O2 | 178.7° | 180.0° |
| N1 | C4 | C5 | CL1 | 142.4° | 174.8° |
| N1 | C4 | C5 | H12 | 21.1° | 54.7° |
| N1 | C4 | C5 | H5 | 96.4° | 65.2° |
| C4 | N1 | C3 | H3 | 92.1° | 18.5° |
| C4 | N1 | C3 | H2 | 27.5° | 102.5° |
| C4 | C5 | CL1 | H12 | 121.2° | 120.0° |
| C4 | C5 | CL1 | H5 | 121.3° | 120.0° |
| C4 | C5 | H12 | H5 | 116.1° | 119.9° |
| O2 | C4 | C5 | CL1 | 39.0° | 5.2° |
| O2 | C4 | C5 | H12 | 160.2° | 125.3° |
| O2 | C4 | C5 | H5 | 82.3° | 114.8° |
| CL1 | C5 | H12 | H5 | 116.1° | 120.1° |
| H6 | C7 | C8 | H7 | 0.3° | 0.1° |
| H7 | C8 | C9 | H8 | 0.2° | 0.0° |
| H9 | C10 | C9 | H8 | 0.6° | 0.0° |
| H1 | C2 | C3 | H3 | 170.3° | 57.7° |
| H1 | C2 | C3 | H2 | 50.7° | 178.7° |
