QTS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C11 | sing | 1.74Å | 1.72Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| N | C | sing | 1.38Å | 1.38Å | |
| C7 | N2 | sing | 1.46Å | 1.45Å | |
| C | N2 | sing | 1.37Å | 1.42Å | Aromatic |
| C | N1 | doub | 1.31Å | 1.37Å | Aromatic |
| N2 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| N1 | C1 | sing | 1.36Å | 1.42Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C11 | C12 | 116.9° | 120.0° |
| CL | C11 | C10 | 120.1° | 120.0° |
| C11 | C12 | C13 | 119.6° | 120.0° |
| C12 | C11 | C10 | 123.0° | 120.0° |
| C11 | C12 | H9 | 120.2° | 120.0° |
| C12 | C13 | C8 | 120.0° | 120.0° |
| C12 | C13 | H6 | 120.0° | 120.0° |
| C13 | C12 | H9 | 120.2° | 120.0° |
| C11 | C10 | C9 | 117.2° | 120.0° |
| C11 | C10 | H5 | 121.4° | 120.0° |
| C13 | C8 | C9 | 120.0° | 120.1° |
| C13 | C8 | C7 | 117.3° | 119.9° |
| C8 | C13 | H6 | 120.0° | 120.0° |
| C10 | C9 | C8 | 120.1° | 120.0° |
| C9 | C10 | H5 | 121.4° | 120.0° |
| C10 | C9 | H12 | 120.0° | 120.0° |
| C9 | C8 | C7 | 122.7° | 120.0° |
| C8 | C9 | H12 | 119.9° | 120.0° |
| C8 | C7 | N2 | 113.2° | 109.5° |
| C8 | C7 | H3 | 108.5° | 109.5° |
| C8 | C7 | H4 | 108.5° | 109.5° |
| N | C | N2 | 122.4° | 125.1° |
| N | C | N1 | 125.0° | 125.0° |
| C | N | H7 | 109.5° | 120.0° |
| C | N | H8 | 109.4° | 120.1° |
| C7 | N2 | C | 128.7° | 126.4° |
| C7 | N2 | C6 | 125.2° | 126.4° |
| N2 | C7 | H3 | 108.5° | 109.5° |
| N2 | C7 | H4 | 108.5° | 109.4° |
| N2 | C | N1 | 112.6° | 109.9° |
| C | N2 | C6 | 106.1° | 107.2° |
| C | N1 | C1 | 104.5° | 109.6° |
| N2 | C6 | C1 | 106.1° | 106.1° |
| N2 | C6 | C5 | 131.6° | 133.9° |
| N1 | C1 | C6 | 110.8° | 107.1° |
| N1 | C1 | C2 | 129.4° | 133.4° |
| C1 | C6 | C5 | 122.4° | 120.0° |
| C6 | C1 | C2 | 119.8° | 119.5° |
| C6 | C5 | C4 | 116.9° | 119.9° |
| C6 | C5 | H2 | 121.6° | 120.0° |
| C1 | C2 | C3 | 117.5° | 119.7° |
| C1 | C2 | H10 | 121.2° | 120.2° |
| C5 | C4 | C3 | 121.4° | 120.4° |
| C5 | C4 | H1 | 119.3° | 119.8° |
| C4 | C5 | H2 | 121.6° | 120.1° |
| C2 | C3 | C4 | 122.1° | 120.5° |
| C3 | C2 | H10 | 121.2° | 120.1° |
| C2 | C3 | H11 | 119.0° | 119.7° |
| C3 | C4 | H1 | 119.3° | 119.8° |
| C4 | C3 | H11 | 119.0° | 119.8° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H7 | N | H8 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C11 | C12 | C10 | 178.4° | 179.5° |
| CL | C11 | C12 | C13 | 177.5° | 179.7° |
| CL | C11 | C10 | C9 | 177.4° | 180.0° |
| CL | C11 | C10 | H5 | 2.6° | 0.5° |
| CL | C11 | C12 | H9 | 2.5° | 0.3° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.0° | 0.0° |
| C12 | C11 | C10 | C9 | 1.0° | 0.5° |
| C12 | C11 | C10 | H5 | 179.0° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.9° | 0.3° |
| C12 | C13 | C8 | H6 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.7° | 0.1° |
| C12 | C13 | C8 | C7 | 178.4° | 179.7° |
| C11 | C10 | C9 | H5 | 180.0° | 179.5° |
| C11 | C10 | C9 | C8 | 0.2° | 0.4° |
| C10 | C11 | C12 | H9 | 179.1° | 179.7° |
| C11 | C10 | C9 | H12 | 179.7° | 179.4° |
| C13 | C8 | C9 | C10 | 0.6° | 0.2° |
| C13 | C8 | C9 | C7 | 179.0° | 179.8° |
| C13 | C8 | C7 | N2 | 145.9° | 89.8° |
| C13 | C8 | C7 | H3 | 93.5° | 30.3° |
| C13 | C8 | C7 | H4 | 25.4° | 150.2° |
| C8 | C13 | C12 | H9 | 180.0° | 180.0° |
| C13 | C8 | C9 | H12 | 179.5° | 179.7° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 178.5° | 180.0° |
| C9 | C8 | C7 | N2 | 35.0° | 90.0° |
| C9 | C8 | C7 | H3 | 85.5° | 149.9° |
| C9 | C8 | C7 | H4 | 155.6° | 30.0° |
| C8 | C9 | C10 | H5 | 179.8° | 180.0° |
| C9 | C8 | C13 | H6 | 179.3° | 180.0° |
| C8 | C7 | N2 | H3 | 120.5° | 120.1° |
| C8 | C7 | N2 | H4 | 120.6° | 120.0° |
| C8 | C7 | N2 | C | 93.6° | 90.0° |
| C8 | C7 | N2 | C6 | 84.8° | 90.0° |
| C8 | C7 | H3 | H4 | 118.3° | 120.0° |
| C7 | C8 | C13 | H6 | 1.6° | 0.2° |
| C7 | C8 | C9 | H12 | 1.5° | 0.1° |
| N | C | N2 | C7 | 3.3° | 0.0° |
| N | C | N2 | N1 | 178.8° | 180.0° |
| N | C | N2 | C6 | 178.1° | 180.0° |
| N | C | N1 | C1 | 178.4° | 179.9° |
| C | N | H7 | H8 | 120.0° | 180.0° |
| C7 | N2 | C | C6 | 178.6° | 180.0° |
| C7 | N2 | C | N1 | 177.9° | 180.0° |
| C7 | N2 | C6 | C1 | 178.0° | 180.0° |
| C7 | N2 | C6 | C5 | 1.9° | 0.0° |
| N2 | C7 | H3 | H4 | 118.3° | 120.0° |
| N2 | C | N1 | C1 | 0.4° | 0.0° |
| C | N2 | C6 | C1 | 0.7° | 0.1° |
| C | N2 | C6 | C5 | 179.4° | 180.0° |
| C | N2 | C7 | H3 | 145.9° | 30.0° |
| C | N2 | C7 | H4 | 27.0° | 150.0° |
| N2 | C | N | H7 | 178.6° | 0.0° |
| N2 | C | N | H8 | 58.7° | 180.0° |
| N1 | C | N2 | C6 | 0.7° | 0.0° |
| C | N1 | C1 | C6 | 0.1° | 0.0° |
| C | N1 | C1 | C2 | 179.4° | 180.0° |
| N1 | C | N | H7 | 0.0° | 180.0° |
| N1 | C | N | H8 | 120.0° | 0.0° |
| N2 | C6 | C1 | N1 | 0.5° | 0.1° |
| N2 | C6 | C1 | C5 | 179.9° | 179.9° |
| N2 | C6 | C1 | C2 | 179.0° | 180.0° |
| N2 | C6 | C5 | C4 | 179.2° | 179.9° |
| N2 | C6 | C5 | H2 | 0.8° | 0.1° |
| C6 | N2 | C7 | H3 | 35.7° | 150.0° |
| C6 | N2 | C7 | H4 | 154.6° | 30.0° |
| N1 | C1 | C6 | C2 | 179.6° | 179.9° |
| N1 | C1 | C6 | C5 | 179.6° | 180.0° |
| N1 | C1 | C2 | C3 | 179.9° | 180.0° |
| N1 | C1 | C2 | H10 | 0.0° | 0.1° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.1° |
| C1 | C6 | C5 | H2 | 179.4° | 180.0° |
| C6 | C1 | C2 | H10 | 179.5° | 180.0° |
| C5 | C6 | C1 | C2 | 0.9° | 0.1° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H11 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C5 | C4 | C3 | H11 | 179.6° | 179.9° |
| C2 | C3 | C4 | H11 | 180.0° | 179.9° |
| C2 | C3 | C4 | H1 | 179.7° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H10 | 179.9° | 179.9° |
| H1 | C4 | C5 | H2 | 0.0° | 0.1° |
| H1 | C4 | C3 | H11 | 0.4° | 0.1° |
| H5 | C10 | C9 | H12 | 0.3° | 0.1° |
| H6 | C13 | C12 | H9 | 0.0° | 0.0° |
| H10 | C2 | C3 | H11 | 0.1° | 0.0° |
