CKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C6 | sing | 1.74Å | 1.75Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| O2 | C10 | doub | 1.21Å | 1.26Å | |
| N1 | C8 | sing | 1.38Å | 1.37Å | |
| N1 | C9 | sing | 1.37Å | 1.36Å | |
| C8 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.55Å | |
| C10 | O3 | sing | 1.35Å | 1.25Å | |
| C9 | C1 | doub | 1.36Å | 1.37Å | |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.42Å | 1.45Å | |
| C2 | O1 | doub | 1.22Å | 1.24Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C6 | C7 | 118.8° | 119.6° |
| CL1 | C6 | C5 | 118.7° | 119.7° |
| C6 | C7 | C8 | 118.4° | 119.7° |
| C7 | C6 | C5 | 122.5° | 120.7° |
| C6 | C7 | H3 | 120.8° | 120.1° |
| C7 | C8 | N1 | 120.9° | 121.0° |
| C7 | C8 | C3 | 120.4° | 119.3° |
| C8 | C7 | H3 | 120.8° | 120.2° |
| C6 | C5 | C4 | 118.6° | 120.6° |
| C6 | C5 | H2 | 120.7° | 119.7° |
| O2 | C10 | C9 | 114.2° | 120.0° |
| O2 | C10 | O3 | 129.1° | 120.0° |
| C8 | N1 | C9 | 123.3° | 121.7° |
| N1 | C8 | C3 | 118.7° | 119.7° |
| C8 | N1 | H7 | 118.3° | 119.1° |
| N1 | C9 | C10 | 114.2° | 118.8° |
| N1 | C9 | C1 | 121.0° | 122.2° |
| C9 | N1 | H7 | 118.4° | 119.2° |
| C8 | C3 | C4 | 118.9° | 120.0° |
| C8 | C3 | C2 | 120.6° | 118.6° |
| C5 | C4 | C3 | 121.1° | 119.7° |
| C5 | C4 | H1 | 119.5° | 120.2° |
| C4 | C5 | H2 | 120.7° | 119.7° |
| C9 | C10 | O3 | 116.6° | 120.0° |
| C10 | C9 | C1 | 124.8° | 118.9° |
| C10 | O3 | H6 | 109.5° | 117.0° |
| C9 | C1 | C2 | 121.8° | 119.9° |
| C9 | C1 | H4 | 119.1° | 120.0° |
| C4 | C3 | C2 | 120.5° | 121.3° |
| C3 | C4 | H1 | 119.4° | 120.1° |
| C3 | C2 | C1 | 114.7° | 117.9° |
| C3 | C2 | O1 | 121.6° | 121.1° |
| C1 | C2 | O1 | 123.7° | 121.1° |
| C2 | C1 | H4 | 119.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C6 | C7 | C5 | 180.0° | 180.0° |
| CL1 | C6 | C7 | C8 | 180.0° | 180.0° |
| CL1 | C6 | C5 | C4 | 180.0° | 180.0° |
| CL1 | C6 | C5 | H2 | 0.0° | 0.1° |
| CL1 | C6 | C7 | H3 | 0.0° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | N1 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.0° | 0.2° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C7 | C8 | N1 | C3 | 180.0° | 179.8° |
| C7 | C8 | N1 | C9 | 179.9° | 180.0° |
| C7 | C8 | C3 | C4 | 0.0° | 0.5° |
| C7 | C8 | C3 | C2 | 179.9° | 180.0° |
| C7 | C8 | N1 | H7 | 0.2° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.3° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| O2 | C10 | C9 | N1 | 0.2° | 0.3° |
| O2 | C10 | C9 | O3 | 179.6° | 180.0° |
| O2 | C10 | C9 | C1 | 179.8° | 180.0° |
| O2 | C10 | O3 | H6 | 0.0° | 0.0° |
| C8 | N1 | C9 | H7 | 180.0° | 180.0° |
| C8 | N1 | C9 | C10 | 179.9° | 179.7° |
| C8 | N1 | C9 | C1 | 0.2° | 0.1° |
| N1 | C8 | C3 | C4 | 179.9° | 179.7° |
| N1 | C8 | C3 | C2 | 0.1° | 0.2° |
| N1 | C8 | C7 | H3 | 0.0° | 0.0° |
| C9 | N1 | C8 | C3 | 0.1° | 0.2° |
| N1 | C9 | C10 | C1 | 179.7° | 179.6° |
| N1 | C9 | C10 | O3 | 179.4° | 179.7° |
| N1 | C9 | C1 | C2 | 0.2° | 0.3° |
| N1 | C9 | C1 | H4 | 179.8° | 179.7° |
| C8 | C3 | C4 | C5 | 0.0° | 0.5° |
| C8 | C3 | C4 | C2 | 179.9° | 179.5° |
| C8 | C3 | C2 | C1 | 0.1° | 0.0° |
| C8 | C3 | C2 | O1 | 179.9° | 180.0° |
| C8 | C3 | C4 | H1 | 180.0° | 179.8° |
| C3 | C8 | C7 | H3 | 180.0° | 179.8° |
| C3 | C8 | N1 | H7 | 179.8° | 179.8° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C10 | C9 | C1 | C2 | 179.8° | 180.0° |
| C10 | C9 | C1 | H4 | 0.2° | 0.1° |
| C9 | C10 | O3 | H6 | 179.5° | 180.0° |
| C10 | C9 | N1 | H7 | 0.1° | 0.3° |
| O3 | C10 | C9 | C1 | 0.3° | 0.1° |
| C9 | C1 | C2 | C3 | 0.1° | 0.3° |
| C9 | C1 | C2 | H4 | 180.0° | 179.9° |
| C9 | C1 | C2 | O1 | 179.8° | 179.7° |
| C1 | C9 | N1 | H7 | 179.8° | 179.9° |
| C4 | C3 | C2 | C1 | 179.9° | 179.5° |
| C4 | C3 | C2 | O1 | 0.0° | 0.5° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | O1 | 179.9° | 180.0° |
| C2 | C3 | C4 | H1 | 0.1° | 0.3° |
| C3 | C2 | C1 | H4 | 179.9° | 179.8° |
| O1 | C2 | C1 | H4 | 0.2° | 0.2° |
| H1 | C4 | C5 | H2 | 0.0° | 0.0° |
