NQH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.72Å | |
| N | C | doub | 1.32Å | 1.32Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | N1 | trip | 1.14Å | 1.14Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N2 | sing | 1.39Å | 1.34Å | |
| N2 | C6 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.47Å | |
| C7 | C9 | sing | 1.53Å | 1.47Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | N | 116.1° | 119.7° |
| CL | C | C4 | 118.6° | 119.7° |
| C | N | C1 | 116.8° | 122.1° |
| N | C | C4 | 125.0° | 120.5° |
| N | C1 | C2 | 123.8° | 121.3° |
| N | C1 | H7 | 118.1° | 119.4° |
| C | C4 | C5 | 123.3° | 120.6° |
| C | C4 | C3 | 117.0° | 118.7° |
| C1 | C2 | C3 | 118.2° | 119.2° |
| C1 | C2 | H1 | 120.9° | 120.4° |
| C2 | C1 | H7 | 118.1° | 119.3° |
| C5 | C4 | C3 | 119.7° | 120.7° |
| C4 | C5 | N1 | 177.7° | 180.0° |
| C4 | C3 | C2 | 119.1° | 118.1° |
| C4 | C3 | N2 | 119.1° | 120.9° |
| C2 | C3 | N2 | 121.7° | 120.9° |
| C3 | C2 | H1 | 120.9° | 120.4° |
| C3 | N2 | C6 | 121.4° | 120.0° |
| C3 | N2 | H8 | 106.4° | 120.0° |
| N2 | C6 | C7 | 108.8° | 109.5° |
| N2 | C6 | H3 | 109.6° | 109.5° |
| N2 | C6 | H4 | 109.7° | 109.5° |
| C6 | N2 | H8 | 106.4° | 120.0° |
| C6 | C7 | C8 | 118.9° | 117.5° |
| C6 | C7 | C9 | 118.3° | 117.5° |
| C6 | C7 | H2 | 115.5° | 115.6° |
| C7 | C6 | H3 | 109.6° | 109.5° |
| C7 | C6 | H4 | 109.6° | 109.4° |
| C7 | C8 | C9 | 60.1° | 60.0° |
| C8 | C7 | C9 | 60.2° | 60.0° |
| C8 | C7 | H2 | 116.4° | 117.5° |
| C7 | C8 | H9 | 120.0° | 117.5° |
| C7 | C8 | H10 | 120.0° | 117.5° |
| C8 | C9 | C7 | 59.7° | 60.0° |
| C8 | C9 | H5 | 120.1° | 117.5° |
| C8 | C9 | H6 | 120.0° | 117.5° |
| C9 | C8 | H9 | 120.0° | 117.5° |
| C9 | C8 | H10 | 120.0° | 117.4° |
| C9 | C7 | H2 | 116.3° | 117.5° |
| C7 | C9 | H5 | 120.1° | 117.4° |
| C7 | C9 | H6 | 120.0° | 117.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 115.6° |
| H9 | C8 | H10 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | N | C4 | 173.3° | 180.0° |
| CL | C | N | C1 | 169.8° | 179.8° |
| CL | C | C4 | C5 | 12.4° | 0.0° |
| CL | C | C4 | C3 | 169.3° | 180.0° |
| C | N | C1 | C2 | 0.8° | 0.4° |
| N | C | C4 | C5 | 174.5° | 179.9° |
| N | C | C4 | C3 | 3.8° | 0.1° |
| C | N | C1 | H7 | 179.2° | 180.0° |
| C1 | N | C | C4 | 3.4° | 0.2° |
| N | C1 | C2 | H7 | 180.0° | 179.6° |
| N | C1 | C2 | C3 | 1.3° | 0.4° |
| N | C1 | C2 | H1 | 178.6° | 179.8° |
| C | C4 | C5 | C3 | 178.2° | 180.0° |
| C | C4 | C5 | N1 | 173.8° | 133.2° |
| C | C4 | C3 | C2 | 1.4° | 0.0° |
| C | C4 | C3 | N2 | 177.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.2° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | N2 | 179.9° | 179.8° |
| C5 | C4 | C3 | C2 | 176.9° | 179.9° |
| C5 | C4 | C3 | N2 | 4.1° | 0.0° |
| C3 | C4 | C5 | N1 | 4.4° | 46.9° |
| C4 | C3 | C2 | N2 | 178.9° | 180.0° |
| C4 | C3 | N2 | C6 | 178.2° | 180.0° |
| C4 | C3 | C2 | H1 | 179.1° | 179.9° |
| C4 | C3 | N2 | H8 | 60.2° | 0.0° |
| C2 | C3 | N2 | C6 | 0.8° | 0.0° |
| C3 | C2 | C1 | H7 | 178.7° | 180.0° |
| C2 | C3 | N2 | H8 | 120.9° | 180.0° |
| C3 | N2 | C6 | H8 | 121.7° | 180.0° |
| C3 | N2 | C6 | C7 | 95.5° | 180.0° |
| N2 | C3 | C2 | H1 | 0.1° | 0.0° |
| C3 | N2 | C6 | H3 | 144.6° | 60.0° |
| C3 | N2 | C6 | H4 | 24.4° | 60.0° |
| N2 | C6 | C7 | H3 | 119.9° | 120.0° |
| N2 | C6 | C7 | H4 | 119.9° | 120.0° |
| N2 | C6 | C7 | C8 | 112.0° | 116.4° |
| N2 | C6 | C7 | C9 | 178.4° | 175.0° |
| N2 | C6 | C7 | H2 | 33.7° | 29.3° |
| N2 | C6 | H3 | H4 | 120.4° | 120.0° |
| C6 | C7 | C8 | C9 | 108.0° | 107.5° |
| C6 | C7 | C8 | H2 | 145.4° | 145.0° |
| C6 | C7 | C9 | H2 | 144.4° | 145.0° |
| C7 | C6 | H3 | H4 | 120.3° | 120.0° |
| C6 | C7 | C9 | H5 | 0.5° | 145.0° |
| C6 | C7 | C9 | H6 | 141.7° | 0.0° |
| C7 | C6 | N2 | H8 | 26.2° | 0.1° |
| C6 | C7 | C8 | H9 | 1.5° | 0.0° |
| C6 | C7 | C8 | H10 | 142.5° | 145.1° |
| C7 | C8 | C9 | H9 | 109.5° | 107.5° |
| C7 | C8 | C9 | H10 | 109.5° | 107.5° |
| C8 | C7 | C9 | H2 | 106.8° | 107.5° |
| C8 | C7 | C6 | H3 | 128.1° | 3.6° |
| C8 | C7 | C6 | H4 | 7.9° | 123.6° |
| C7 | C8 | C9 | H5 | 109.4° | 107.4° |
| C7 | C8 | C9 | H6 | 109.4° | 107.5° |
| C7 | C8 | H9 | H10 | 144.7° | 145.8° |
| C8 | C9 | H5 | H6 | 144.9° | 145.7° |
| C9 | C8 | H9 | H10 | 144.6° | 145.6° |
| C9 | C7 | C6 | H3 | 58.5° | 65.0° |
| C9 | C7 | C6 | H4 | 61.7° | 55.0° |
| C7 | C9 | H5 | H6 | 144.9° | 145.6° |
| H1 | C2 | C1 | H7 | 1.3° | 0.3° |
| H2 | C7 | C6 | H3 | 86.1° | 149.3° |
| H2 | C7 | C6 | H4 | 153.6° | 90.7° |
| H2 | C7 | C9 | H5 | 143.8° | 0.0° |
| H2 | C7 | C9 | H6 | 2.6° | 145.0° |
| H2 | C7 | C8 | H9 | 143.9° | 145.0° |
| H2 | C7 | C8 | H10 | 2.9° | 0.1° |
| H3 | C6 | N2 | H8 | 93.7° | 120.0° |
| H4 | C6 | N2 | H8 | 146.1° | 120.0° |
| H5 | C9 | C8 | H9 | 0.1° | 145.0° |
| H5 | C9 | C8 | H10 | 141.1° | 0.1° |
| H6 | C9 | C8 | H9 | 141.1° | 0.0° |
| H6 | C9 | C8 | H10 | 0.1° | 145.0° |
