SKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL4 | C4 | sing | 1.74Å | 1.73Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C11 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.46Å | 1.47Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N10 | C9 | sing | 1.47Å | 1.47Å | |
| N10 | H10 | sing | 1.01Å | 1.00Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C8 | C6 | sing | 1.51Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | CL3 | sing | 1.74Å | 1.73Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL4 | C4 | C5 | 119.5° | 119.9° |
| CL4 | C4 | C3 | 119.6° | 119.8° |
| C5 | C4 | C3 | 120.9° | 120.3° |
| C4 | C5 | C11 | 121.9° | 118.8° |
| C4 | C5 | C6 | 118.7° | 119.7° |
| C4 | C3 | C2 | 119.8° | 119.9° |
| C4 | C3 | CL3 | 121.9° | 120.1° |
| C11 | C5 | C6 | 119.4° | 121.5° |
| C5 | C11 | N10 | 111.4° | 110.8° |
| C5 | C11 | H111 | 108.4° | 109.2° |
| C5 | C11 | H112 | 108.9° | 109.3° |
| C5 | C6 | C8 | 122.7° | 121.0° |
| C5 | C6 | C1 | 120.5° | 120.1° |
| N10 | C11 | H111 | 108.4° | 109.2° |
| N10 | C11 | H112 | 108.9° | 109.2° |
| C11 | N10 | C9 | 111.1° | 106.6° |
| C11 | N10 | H10 | 108.9° | 106.7° |
| H111 | C11 | H112 | 111.0° | 109.2° |
| C9 | N10 | H10 | 108.9° | 106.7° |
| N10 | C9 | C8 | 108.5° | 108.8° |
| N10 | C9 | H91 | 110.0° | 109.6° |
| N10 | C9 | H92 | 109.8° | 109.6° |
| C8 | C9 | H91 | 110.0° | 109.6° |
| C8 | C9 | H92 | 109.8° | 109.6° |
| C9 | C8 | C6 | 110.5° | 109.4° |
| C9 | C8 | H81 | 108.9° | 109.5° |
| C9 | C8 | H82 | 109.1° | 109.5° |
| H91 | C9 | H92 | 108.8° | 109.7° |
| C6 | C8 | H81 | 108.9° | 109.4° |
| C6 | C8 | H82 | 109.1° | 109.5° |
| C8 | C6 | C1 | 116.8° | 119.0° |
| H81 | C8 | H82 | 110.3° | 109.5° |
| C6 | C1 | C2 | 120.4° | 120.3° |
| C6 | C1 | H1 | 119.8° | 119.9° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C1 | C2 | C3 | 119.6° | 119.8° |
| C1 | C2 | H2 | 120.2° | 120.1° |
| C3 | C2 | H2 | 120.2° | 120.1° |
| C2 | C3 | CL3 | 118.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL4 | C4 | C5 | C3 | 179.4° | 179.7° |
| CL4 | C4 | C5 | C11 | 0.6° | 0.1° |
| CL4 | C4 | C5 | C6 | 179.4° | 179.7° |
| CL4 | C4 | C3 | C2 | 179.4° | 179.7° |
| CL4 | C4 | C3 | CL3 | 0.6° | 0.0° |
| C4 | C5 | C11 | C6 | 178.8° | 179.6° |
| C4 | C5 | C11 | N10 | 162.1° | 159.7° |
| C4 | C5 | C11 | H111 | 42.9° | 39.4° |
| C4 | C5 | C11 | H112 | 77.9° | 80.0° |
| C4 | C5 | C6 | C8 | 179.5° | 179.8° |
| C4 | C5 | C6 | C1 | 0.0° | 0.3° |
| C5 | C4 | C3 | C2 | 0.0° | 0.6° |
| C5 | C4 | C3 | CL3 | 179.9° | 179.7° |
| C3 | C4 | C5 | C11 | 178.9° | 179.8° |
| C3 | C4 | C5 | C6 | 0.0° | 0.6° |
| C4 | C3 | C2 | C1 | 0.0° | 0.3° |
| C4 | C3 | C2 | CL3 | 180.0° | 179.7° |
| C4 | C3 | C2 | H2 | 180.0° | 179.8° |
| C5 | C11 | N10 | H111 | 119.2° | 120.3° |
| C5 | C11 | N10 | H112 | 120.0° | 120.4° |
| C5 | C11 | H111 | H112 | 119.5° | 119.4° |
| C5 | C11 | N10 | C9 | 53.8° | 56.4° |
| C5 | C11 | N10 | H10 | 173.8° | 170.2° |
| C11 | C5 | C6 | C8 | 1.6° | 0.1° |
| C11 | C5 | C6 | C1 | 178.9° | 179.9° |
| C6 | C5 | C11 | N10 | 19.1° | 20.7° |
| C6 | C5 | C11 | H111 | 138.3° | 141.0° |
| C6 | C5 | C11 | H112 | 100.9° | 99.6° |
| C5 | C6 | C8 | C9 | 16.5° | 15.4° |
| C5 | C6 | C8 | C1 | 179.6° | 179.9° |
| C5 | C6 | C8 | H81 | 103.1° | 104.6° |
| C5 | C6 | C8 | H82 | 136.5° | 135.4° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| N10 | C11 | H111 | H112 | 119.5° | 119.4° |
| C11 | N10 | C9 | H10 | 120.0° | 113.8° |
| C11 | N10 | C9 | C8 | 70.4° | 74.6° |
| C11 | N10 | C9 | H91 | 169.3° | 165.6° |
| C11 | N10 | C9 | H92 | 49.6° | 45.2° |
| H111 | C11 | N10 | C9 | 173.0° | 176.7° |
| H111 | C11 | N10 | H10 | 67.0° | 69.6° |
| H112 | C11 | N10 | C9 | 66.2° | 63.9° |
| H112 | C11 | N10 | H10 | 53.8° | 49.8° |
| N10 | C9 | C8 | H91 | 120.3° | 119.8° |
| N10 | C9 | C8 | H92 | 120.0° | 119.8° |
| N10 | C9 | H91 | H92 | 120.3° | 120.4° |
| N10 | C9 | C8 | C6 | 48.7° | 51.8° |
| N10 | C9 | C8 | H81 | 70.9° | 68.1° |
| N10 | C9 | C8 | H82 | 168.7° | 171.8° |
| H10 | N10 | C9 | C8 | 169.6° | 171.6° |
| H10 | N10 | C9 | H91 | 49.2° | 51.8° |
| H10 | N10 | C9 | H92 | 70.4° | 68.6° |
| C8 | C9 | H91 | H92 | 120.2° | 120.3° |
| C9 | C8 | C6 | H81 | 119.6° | 120.0° |
| C9 | C8 | C6 | H82 | 120.0° | 120.0° |
| C9 | C8 | H81 | H82 | 119.7° | 120.1° |
| C9 | C8 | C6 | C1 | 163.9° | 164.7° |
| H91 | C9 | C8 | C6 | 169.1° | 171.6° |
| H91 | C9 | C8 | H81 | 49.5° | 51.7° |
| H91 | C9 | C8 | H82 | 70.9° | 68.4° |
| H92 | C9 | C8 | C6 | 71.3° | 68.0° |
| H92 | C9 | C8 | H81 | 169.1° | 172.1° |
| H92 | C9 | C8 | H82 | 48.7° | 52.0° |
| C6 | C8 | H81 | H82 | 119.7° | 120.0° |
| C8 | C6 | C1 | C2 | 179.5° | 179.9° |
| C8 | C6 | C1 | H1 | 0.5° | 0.1° |
| H81 | C8 | C6 | C1 | 76.5° | 75.3° |
| H82 | C8 | C6 | C1 | 44.0° | 44.6° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | CL3 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.1° |
| H2 | C2 | C3 | CL3 | 0.1° | 0.0° |
