NQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.43Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C8 | doub | 1.22Å | 1.21Å | |
| N1 | C8 | sing | 1.35Å | 1.38Å | |
| N1 | C6 | sing | 1.39Å | 1.47Å | |
| C8 | N2 | sing | 1.35Å | 1.38Å | |
| C6 | C7 | doub | 1.33Å | 1.52Å | |
| N2 | C7 | sing | 1.39Å | 1.47Å | |
| N2 | C9 | sing | 1.40Å | 1.43Å | |
| C9 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.74Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.1° | 121.8° |
| N | C3 | C2 | 123.4° | 120.9° |
| N | C3 | H11 | 118.3° | 119.6° |
| N | C4 | C5 | 123.6° | 120.7° |
| N | C4 | H1 | 118.2° | 119.6° |
| C3 | C2 | C1 | 119.7° | 119.2° |
| C2 | C3 | H11 | 118.3° | 119.5° |
| C3 | C2 | H12 | 120.2° | 120.4° |
| C4 | C5 | C1 | 119.0° | 119.0° |
| C4 | C5 | N1 | 117.8° | 120.5° |
| C5 | C4 | H1 | 118.2° | 119.7° |
| C2 | C1 | C5 | 117.2° | 118.4° |
| C2 | C1 | C | 120.4° | 120.8° |
| C1 | C2 | H12 | 120.1° | 120.4° |
| C1 | C5 | N1 | 122.9° | 120.5° |
| C5 | C1 | C | 122.4° | 120.8° |
| C5 | N1 | C8 | 124.1° | 126.0° |
| C5 | N1 | C6 | 123.2° | 126.0° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.4° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| O | C8 | N1 | 126.6° | 125.9° |
| O | C8 | N2 | 126.4° | 125.9° |
| C8 | N1 | C6 | 112.6° | 108.0° |
| N1 | C8 | N2 | 107.0° | 108.2° |
| N1 | C6 | C7 | 103.8° | 108.0° |
| N1 | C6 | H2 | 128.1° | 126.0° |
| C8 | N2 | C7 | 112.7° | 108.0° |
| C8 | N2 | C9 | 124.7° | 126.0° |
| C6 | C7 | N2 | 103.8° | 107.9° |
| C7 | C6 | H2 | 128.1° | 126.0° |
| C6 | C7 | H3 | 128.1° | 126.1° |
| C7 | N2 | C9 | 122.6° | 126.0° |
| N2 | C7 | H3 | 128.1° | 126.0° |
| N2 | C9 | C14 | 120.7° | 120.1° |
| N2 | C9 | C10 | 118.9° | 120.1° |
| C14 | C9 | C10 | 120.0° | 119.9° |
| C9 | C14 | C13 | 118.6° | 119.9° |
| C9 | C14 | H7 | 120.7° | 120.0° |
| C9 | C10 | C11 | 119.9° | 119.9° |
| C9 | C10 | H4 | 120.0° | 120.0° |
| C14 | C13 | C12 | 122.0° | 120.1° |
| C14 | C13 | CL | 119.0° | 120.0° |
| C13 | C14 | H7 | 120.7° | 120.1° |
| C10 | C11 | C12 | 120.4° | 120.1° |
| C11 | C10 | H4 | 120.1° | 120.0° |
| C10 | C11 | H6 | 119.8° | 119.9° |
| C12 | C13 | CL | 119.0° | 119.9° |
| C13 | C12 | C11 | 119.0° | 120.1° |
| C13 | C12 | H5 | 120.5° | 120.0° |
| C11 | C12 | H5 | 120.5° | 120.0° |
| C12 | C11 | H6 | 119.8° | 120.0° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H11 | 180.0° | 179.5° |
| C3 | N | C4 | C5 | 0.6° | 0.1° |
| N | C3 | C2 | C1 | 0.2° | 0.7° |
| C3 | N | C4 | H1 | 179.4° | 179.7° |
| N | C3 | C2 | H12 | 179.8° | 180.0° |
| C4 | N | C3 | C2 | 0.2° | 0.4° |
| N | C4 | C5 | H1 | 180.0° | 179.6° |
| N | C4 | C5 | C1 | 0.6° | 0.3° |
| N | C4 | C5 | N1 | 172.7° | 179.7° |
| C4 | N | C3 | H11 | 179.8° | 180.0° |
| C3 | C2 | C1 | H12 | 180.0° | 179.3° |
| C3 | C2 | C1 | C5 | 0.2° | 0.4° |
| C3 | C2 | C1 | C | 178.8° | 179.5° |
| C4 | C5 | C1 | C2 | 0.2° | 0.1° |
| C4 | C5 | C1 | N1 | 173.0° | 179.9° |
| C4 | C5 | C1 | C | 179.1° | 180.0° |
| C4 | C5 | N1 | C8 | 67.5° | 90.1° |
| C4 | C5 | N1 | C6 | 107.9° | 89.7° |
| C2 | C1 | C5 | C | 178.9° | 180.0° |
| C2 | C1 | C5 | N1 | 172.8° | 180.0° |
| C2 | C1 | C | H8 | 90.6° | 90.0° |
| C2 | C1 | C | H9 | 149.4° | 30.0° |
| C2 | C1 | C | H10 | 29.5° | 150.0° |
| C1 | C2 | C3 | H11 | 179.8° | 179.8° |
| C1 | C5 | N1 | C8 | 105.6° | 90.0° |
| C1 | C5 | N1 | C6 | 79.1° | 90.2° |
| C1 | C5 | C4 | H1 | 179.4° | 180.0° |
| C5 | C1 | C | H8 | 90.5° | 90.0° |
| C5 | C1 | C | H9 | 29.4° | 150.1° |
| C5 | C1 | C | H10 | 149.4° | 30.0° |
| C5 | C1 | C2 | H12 | 179.8° | 179.8° |
| N1 | C5 | C1 | C | 6.2° | 0.0° |
| C5 | N1 | C8 | O | 7.6° | 0.2° |
| C5 | N1 | C8 | C6 | 175.8° | 179.8° |
| C5 | N1 | C8 | N2 | 173.5° | 179.8° |
| C5 | N1 | C6 | C7 | 173.0° | 179.8° |
| N1 | C5 | C4 | H1 | 7.3° | 0.1° |
| C5 | N1 | C6 | H2 | 7.0° | 0.2° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C | C1 | C2 | H12 | 1.2° | 0.2° |
| O | C8 | N1 | N2 | 178.9° | 180.0° |
| O | C8 | N1 | C6 | 176.6° | 180.0° |
| O | C8 | N2 | C7 | 178.1° | 179.9° |
| O | C8 | N2 | C9 | 2.0° | 0.1° |
| C8 | N1 | C6 | C7 | 2.9° | 0.0° |
| N1 | C8 | N2 | C7 | 0.8° | 0.0° |
| N1 | C8 | N2 | C9 | 179.1° | 180.0° |
| C8 | N1 | C6 | H2 | 177.1° | 180.0° |
| C6 | N1 | C8 | N2 | 2.3° | 0.0° |
| N1 | C6 | C7 | H2 | 180.0° | 180.0° |
| N1 | C6 | C7 | N2 | 2.1° | 0.0° |
| N1 | C6 | C7 | H3 | 177.8° | 180.0° |
| C8 | N2 | C7 | C6 | 0.9° | 0.0° |
| C8 | N2 | C7 | C9 | 179.9° | 180.0° |
| C8 | N2 | C9 | C14 | 139.9° | 180.0° |
| C8 | N2 | C9 | C10 | 32.6° | 0.0° |
| C8 | N2 | C7 | H3 | 179.0° | 180.0° |
| C6 | C7 | N2 | H3 | 180.0° | 180.0° |
| C6 | C7 | N2 | C9 | 179.1° | 180.0° |
| C7 | N2 | C9 | C14 | 40.0° | 0.0° |
| C7 | N2 | C9 | C10 | 147.5° | 180.0° |
| N2 | C7 | C6 | H2 | 177.9° | 180.0° |
| N2 | C9 | C14 | C10 | 172.4° | 180.0° |
| N2 | C9 | C14 | C13 | 171.9° | 179.5° |
| N2 | C9 | C10 | C11 | 169.4° | 180.0° |
| C9 | N2 | C7 | H3 | 0.9° | 0.0° |
| N2 | C9 | C10 | H4 | 10.6° | 0.2° |
| N2 | C9 | C14 | H7 | 8.1° | 0.3° |
| C9 | C14 | C13 | H7 | 180.0° | 179.2° |
| C14 | C9 | C10 | C11 | 3.1° | 0.0° |
| C9 | C14 | C13 | C12 | 3.0° | 0.8° |
| C9 | C14 | C13 | CL | 175.3° | 179.2° |
| C14 | C9 | C10 | H4 | 176.9° | 179.7° |
| C10 | C9 | C14 | C13 | 0.4° | 0.5° |
| C9 | C10 | C11 | H4 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 2.4° | 0.2° |
| C9 | C10 | C11 | H6 | 177.6° | 179.7° |
| C10 | C9 | C14 | H7 | 179.6° | 179.7° |
| C14 | C13 | C12 | CL | 178.4° | 180.0° |
| C14 | C13 | C12 | C11 | 3.8° | 0.5° |
| C14 | C13 | C12 | H5 | 176.2° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | H5 | 179.0° | 179.5° |
| C13 | C12 | C11 | H5 | 180.0° | 179.5° |
| C13 | C12 | C11 | H6 | 179.0° | 180.0° |
| C12 | C13 | C14 | H7 | 177.0° | 180.0° |
| CL | C13 | C12 | C11 | 174.6° | 179.5° |
| CL | C13 | C12 | H5 | 5.4° | 0.0° |
| CL | C13 | C14 | H7 | 4.6° | 0.0° |
| C12 | C11 | C10 | H4 | 177.6° | 180.0° |
| H2 | C6 | C7 | H3 | 2.2° | 0.0° |
| H4 | C10 | C11 | H6 | 2.4° | 0.0° |
| H5 | C12 | C11 | H6 | 1.0° | 0.5° |
| H8 | C | H9 | H10 | 120.0° | 120.1° |
| H11 | C3 | C2 | H12 | 0.2° | 0.5° |
