QKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| O | C5 | doub | 1.21Å | 1.22Å | |
| C6 | N | sing | 1.39Å | 1.39Å | |
| C6 | N2 | doub | 1.32Å | 1.40Å | Aromatic |
| C9 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | N | sing | 1.35Å | 1.39Å | |
| C5 | C4 | sing | 1.51Å | 1.54Å | |
| C4 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.72Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C7 | C8 | 124.0° | 119.2° |
| C7 | N1 | C6 | 113.9° | 120.7° |
| N1 | C7 | H3 | 118.0° | 120.4° |
| C7 | C8 | C9 | 117.1° | 118.6° |
| C8 | C7 | H3 | 118.0° | 120.4° |
| C7 | C8 | H4 | 121.4° | 120.7° |
| N1 | C6 | N | 119.9° | 119.2° |
| N1 | C6 | N2 | 126.8° | 121.6° |
| C8 | C9 | N2 | 122.3° | 119.1° |
| C9 | C8 | H4 | 121.5° | 120.7° |
| C8 | C9 | H10 | 118.8° | 120.5° |
| O | C5 | N | 122.6° | 120.0° |
| O | C5 | C4 | 124.5° | 120.0° |
| N | C6 | N2 | 113.3° | 119.2° |
| C6 | N | C5 | 127.5° | 120.0° |
| C6 | N | H9 | 116.2° | 120.0° |
| C6 | N2 | C9 | 115.8° | 120.8° |
| N2 | C9 | H10 | 118.9° | 120.4° |
| N | C5 | C4 | 112.8° | 120.0° |
| C5 | N | H9 | 116.3° | 120.0° |
| C5 | C4 | C3 | 115.8° | 109.5° |
| C5 | C4 | H1 | 107.9° | 109.4° |
| C5 | C4 | H2 | 107.9° | 109.4° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C4 | C3 | C10 | 119.1° | 120.0° |
| C3 | C4 | H1 | 107.9° | 109.5° |
| C3 | C4 | H2 | 107.9° | 109.5° |
| C2 | C3 | C10 | 120.3° | 120.0° |
| C3 | C2 | C1 | 121.3° | 120.0° |
| C3 | C2 | H6 | 119.3° | 120.0° |
| C3 | C10 | C11 | 119.8° | 120.1° |
| C3 | C10 | H5 | 120.1° | 120.0° |
| C2 | C1 | C | 116.8° | 120.0° |
| C1 | C2 | H6 | 119.3° | 120.0° |
| C2 | C1 | H7 | 121.6° | 120.0° |
| C10 | C11 | C | 118.8° | 120.0° |
| C11 | C10 | H5 | 120.1° | 120.0° |
| C10 | C11 | H8 | 120.6° | 120.0° |
| C1 | C | C11 | 123.0° | 120.0° |
| C1 | C | CL | 119.7° | 120.0° |
| C | C1 | H7 | 121.6° | 120.0° |
| C11 | C | CL | 117.3° | 120.0° |
| C | C11 | H8 | 120.6° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C8 | H3 | 180.0° | 180.0° |
| N1 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | N1 | C6 | N | 177.7° | 180.0° |
| C7 | N1 | C6 | N2 | 0.1° | 0.0° |
| N1 | C7 | C8 | H4 | 179.7° | 179.9° |
| C8 | C7 | N1 | C6 | 0.3° | 0.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | N2 | 0.0° | 0.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| N1 | C6 | N | N2 | 177.9° | 180.0° |
| N1 | C6 | N2 | C9 | 0.1° | 0.0° |
| N1 | C6 | N | C5 | 6.7° | 180.0° |
| C6 | N1 | C7 | H3 | 179.7° | 180.0° |
| N1 | C6 | N | H9 | 173.2° | 0.0° |
| C8 | C9 | N2 | C6 | 0.2° | 0.0° |
| C8 | C9 | N2 | H10 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 179.7° | 180.0° |
| O | C5 | N | C6 | 2.7° | 0.0° |
| O | C5 | N | C4 | 179.8° | 180.0° |
| O | C5 | C4 | C3 | 79.5° | 0.0° |
| O | C5 | C4 | H1 | 41.4° | 120.0° |
| O | C5 | C4 | H2 | 159.5° | 120.0° |
| O | C5 | N | H9 | 177.3° | 180.0° |
| N | C6 | N2 | C9 | 177.6° | 180.0° |
| C6 | N | C5 | H9 | 180.0° | 180.0° |
| C6 | N | C5 | C4 | 177.0° | 180.0° |
| N2 | C6 | N | C5 | 171.1° | 0.0° |
| N2 | C6 | N | H9 | 8.9° | 180.0° |
| C6 | N2 | C9 | H10 | 179.8° | 180.0° |
| N2 | C9 | C8 | H4 | 180.0° | 179.9° |
| N | C5 | C4 | C3 | 100.7° | 180.0° |
| N | C5 | C4 | H1 | 138.4° | 60.0° |
| N | C5 | C4 | H2 | 20.2° | 60.0° |
| C5 | C4 | C3 | H1 | 120.9° | 120.0° |
| C5 | C4 | C3 | H2 | 120.9° | 120.0° |
| C5 | C4 | C3 | C2 | 94.7° | 90.0° |
| C5 | C4 | C3 | C10 | 87.5° | 90.0° |
| C5 | C4 | H1 | H2 | 117.1° | 119.9° |
| C4 | C5 | N | H9 | 3.0° | 0.0° |
| C4 | C3 | C2 | C10 | 177.8° | 180.0° |
| C4 | C3 | C2 | C1 | 179.0° | 180.0° |
| C4 | C3 | C10 | C11 | 178.5° | 180.0° |
| C3 | C4 | H1 | H2 | 117.1° | 120.1° |
| C4 | C3 | C10 | H5 | 1.5° | 0.3° |
| C4 | C3 | C2 | H6 | 1.0° | 0.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C2 | C3 | C10 | C11 | 0.7° | 0.0° |
| C3 | C2 | C1 | C | 0.9° | 0.0° |
| C2 | C3 | C4 | H1 | 26.2° | 29.9° |
| C2 | C3 | C4 | H2 | 144.4° | 150.0° |
| C2 | C3 | C10 | H5 | 179.3° | 179.7° |
| C3 | C2 | C1 | H7 | 179.0° | 180.0° |
| C10 | C3 | C2 | C1 | 1.2° | 0.0° |
| C3 | C10 | C11 | H5 | 180.0° | 179.7° |
| C3 | C10 | C11 | C | 0.1° | 0.0° |
| C10 | C3 | C4 | H1 | 151.6° | 150.0° |
| C10 | C3 | C4 | H2 | 33.4° | 30.0° |
| C10 | C3 | C2 | H6 | 178.8° | 180.0° |
| C3 | C10 | C11 | H8 | 179.9° | 179.6° |
| C2 | C1 | C | H7 | 180.0° | 180.0° |
| C2 | C1 | C | C11 | 0.2° | 0.0° |
| C2 | C1 | C | CL | 178.8° | 180.0° |
| C10 | C11 | C | C1 | 0.4° | 0.0° |
| C10 | C11 | C | H8 | 180.0° | 179.7° |
| C10 | C11 | C | CL | 179.3° | 180.0° |
| C1 | C | C11 | CL | 179.0° | 180.0° |
| C | C1 | C2 | H6 | 179.0° | 180.0° |
| C1 | C | C11 | H8 | 179.6° | 179.7° |
| C | C11 | C10 | H5 | 179.9° | 179.7° |
| C11 | C | C1 | H7 | 179.8° | 180.0° |
| CL | C | C1 | H7 | 1.2° | 0.0° |
| CL | C | C11 | H8 | 0.7° | 0.4° |
| H3 | C7 | C8 | H4 | 0.3° | 0.1° |
| H4 | C8 | C9 | H10 | 0.0° | 0.1° |
| H5 | C10 | C11 | H8 | 0.1° | 0.0° |
| H6 | C2 | C1 | H7 | 1.0° | 0.0° |
