2JK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C6 | sing | 1.51Å | 1.51Å | |
| O3 | C4 | sing | 1.36Å | 1.38Å | |
| C6 | C5 | doub | 1.40Å | 1.45Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.45Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | N1 | sing | 1.33Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.36Å | 1.39Å | Aromatic |
| C8 | CL2 | sing | 1.51Å | 1.51Å | |
| C1 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| O2 | C2 | doub | 1.21Å | 1.27Å | |
| C2 | O1 | sing | 1.35Å | 1.26Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| CL2 | H3 | sing | 1.09Å | 1.10Å | |
| CL2 | H4 | sing | 1.09Å | 1.10Å | |
| CL2 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| CL1 | H7 | sing | 1.09Å | 1.10Å | |
| CL1 | H8 | sing | 1.09Å | 1.10Å | |
| CL1 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C6 | C5 | 124.8° | 120.2° |
| CL1 | C6 | C7 | 115.7° | 120.1° |
| C6 | CL1 | H7 | 109.5° | 109.5° |
| C6 | CL1 | H8 | 109.5° | 109.5° |
| C6 | CL1 | H9 | 109.4° | 109.5° |
| O3 | C4 | C5 | 125.7° | 121.0° |
| O3 | C4 | C3 | 113.7° | 121.0° |
| C4 | O3 | H10 | 109.5° | 113.9° |
| C5 | C6 | C7 | 119.4° | 119.7° |
| C6 | C5 | C4 | 125.6° | 121.3° |
| C6 | C5 | C10 | 118.1° | 119.6° |
| C6 | C7 | C8 | 122.0° | 120.9° |
| C6 | C7 | H6 | 119.0° | 119.6° |
| C5 | C4 | C3 | 120.6° | 118.0° |
| C4 | C5 | C10 | 116.2° | 119.1° |
| C4 | C3 | C1 | 119.6° | 119.6° |
| C4 | C3 | H11 | 120.2° | 120.3° |
| C5 | C10 | C9 | 120.7° | 119.0° |
| C5 | C10 | N1 | 121.0° | 120.1° |
| C7 | C8 | C9 | 118.0° | 121.1° |
| C7 | C8 | CL2 | 121.5° | 119.5° |
| C8 | C7 | H6 | 119.0° | 119.6° |
| C3 | C1 | N1 | 120.0° | 121.6° |
| C3 | C1 | C2 | 118.1° | 119.2° |
| C1 | C3 | H11 | 120.2° | 120.1° |
| C9 | C10 | N1 | 118.3° | 120.9° |
| C10 | C9 | C8 | 121.7° | 119.7° |
| C10 | C9 | H2 | 119.1° | 120.1° |
| C10 | N1 | C1 | 122.6° | 121.5° |
| C9 | C8 | CL2 | 120.4° | 119.5° |
| C8 | C9 | H2 | 119.2° | 120.1° |
| C8 | CL2 | H3 | 109.5° | 109.5° |
| C8 | CL2 | H4 | 109.5° | 109.5° |
| C8 | CL2 | H5 | 109.4° | 109.5° |
| N1 | C1 | C2 | 121.9° | 119.2° |
| C1 | C2 | O2 | 120.3° | 120.0° |
| C1 | C2 | O1 | 119.5° | 120.0° |
| O2 | C2 | O1 | 120.2° | 120.0° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| H3 | CL2 | H4 | 109.5° | 109.4° |
| H3 | CL2 | H5 | 109.5° | 109.4° |
| H4 | CL2 | H5 | 109.5° | 109.5° |
| H7 | CL1 | H8 | 109.5° | 109.4° |
| H7 | CL1 | H9 | 109.5° | 109.5° |
| H8 | CL1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C6 | C5 | C7 | 178.8° | 180.0° |
| CL1 | C6 | C5 | C4 | 0.7° | 0.1° |
| CL1 | C6 | C5 | C10 | 179.2° | 180.0° |
| CL1 | C6 | C7 | C8 | 179.5° | 179.9° |
| CL1 | C6 | C7 | H6 | 0.5° | 0.0° |
| C6 | CL1 | H7 | H8 | 120.0° | 120.0° |
| C6 | CL1 | H7 | H9 | 120.0° | 120.0° |
| C6 | CL1 | H8 | H9 | 120.0° | 120.0° |
| O3 | C4 | C5 | C6 | 1.0° | 0.1° |
| O3 | C4 | C5 | C3 | 178.9° | 179.8° |
| O3 | C4 | C5 | C10 | 179.2° | 179.9° |
| O3 | C4 | C3 | C1 | 179.4° | 179.7° |
| O3 | C4 | C3 | H11 | 0.7° | 0.2° |
| C6 | C5 | C4 | C10 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 179.9° | 179.7° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C6 | C5 | C10 | C9 | 0.4° | 0.0° |
| C6 | C5 | C10 | N1 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 179.4° | 180.0° |
| C5 | C6 | CL1 | H7 | 89.3° | 82.7° |
| C5 | C6 | CL1 | H8 | 150.7° | 157.3° |
| C5 | C6 | CL1 | H9 | 30.7° | 37.3° |
| C7 | C6 | C5 | C4 | 179.5° | 179.9° |
| C7 | C6 | C5 | C10 | 0.4° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.7° | 0.1° |
| C6 | C7 | C8 | CL2 | 179.8° | 180.0° |
| C7 | C6 | CL1 | H7 | 89.5° | 97.3° |
| C7 | C6 | CL1 | H8 | 30.5° | 22.7° |
| C7 | C6 | CL1 | H9 | 150.5° | 142.7° |
| C5 | C4 | C3 | C1 | 0.4° | 0.5° |
| C4 | C5 | C10 | C9 | 179.5° | 180.0° |
| C4 | C5 | C10 | N1 | 0.1° | 0.0° |
| C5 | C4 | O3 | H10 | 180.0° | 90.0° |
| C5 | C4 | C3 | H11 | 179.7° | 180.0° |
| C3 | C4 | C5 | C10 | 0.3° | 0.3° |
| C4 | C3 | C1 | H11 | 180.0° | 179.4° |
| C4 | C3 | C1 | N1 | 0.2° | 0.6° |
| C4 | C3 | C1 | C2 | 179.4° | 179.8° |
| C3 | C4 | O3 | H10 | 1.0° | 89.8° |
| C5 | C10 | C9 | N1 | 179.6° | 179.9° |
| C5 | C10 | C9 | C8 | 0.5° | 0.0° |
| C5 | C10 | N1 | C1 | 0.0° | 0.0° |
| C5 | C10 | C9 | H2 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C7 | C8 | C9 | CL2 | 179.5° | 179.9° |
| C7 | C8 | C9 | H2 | 179.3° | 180.0° |
| C7 | C8 | CL2 | H3 | 89.7° | 89.9° |
| C7 | C8 | CL2 | H4 | 150.2° | 30.0° |
| C7 | C8 | CL2 | H5 | 30.2° | 150.1° |
| C3 | C1 | N1 | C10 | 0.1° | 0.3° |
| C3 | C1 | N1 | C2 | 179.6° | 179.7° |
| C3 | C1 | C2 | O2 | 4.8° | 0.3° |
| C3 | C1 | C2 | O1 | 173.2° | 179.7° |
| C10 | C9 | C8 | H2 | 180.0° | 179.9° |
| C10 | C9 | C8 | CL2 | 179.8° | 180.0° |
| C9 | C10 | N1 | C1 | 179.6° | 180.0° |
| N1 | C10 | C9 | C8 | 179.9° | 180.0° |
| C10 | N1 | C1 | C2 | 179.6° | 180.0° |
| N1 | C10 | C9 | H2 | 0.1° | 0.1° |
| C9 | C8 | CL2 | H3 | 89.8° | 90.0° |
| C9 | C8 | CL2 | H4 | 30.2° | 150.0° |
| C9 | C8 | CL2 | H5 | 150.2° | 30.0° |
| C9 | C8 | C7 | H6 | 179.3° | 180.0° |
| CL2 | C8 | C9 | H2 | 0.2° | 0.1° |
| C8 | CL2 | H3 | H4 | 120.0° | 120.0° |
| C8 | CL2 | H3 | H5 | 120.0° | 120.0° |
| C8 | CL2 | H4 | H5 | 120.0° | 120.0° |
| CL2 | C8 | C7 | H6 | 0.3° | 0.0° |
| N1 | C1 | C2 | O2 | 175.6° | 180.0° |
| N1 | C1 | C2 | O1 | 6.5° | 0.0° |
| N1 | C1 | C3 | H11 | 179.8° | 180.0° |
| C1 | C2 | O2 | O1 | 177.9° | 180.0° |
| C1 | C2 | O1 | H1 | 177.9° | 180.0° |
| C2 | C1 | C3 | H11 | 0.6° | 0.3° |
| O2 | C2 | O1 | H1 | 0.0° | 0.0° |
| H3 | CL2 | H4 | H5 | 120.0° | 119.9° |
| H7 | CL1 | H8 | H9 | 120.0° | 120.0° |
