NQO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| N | N1 | sing | 1.28Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.39Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N2 | C5 | sing | 1.35Å | 1.35Å | |
| O | C5 | doub | 1.21Å | 1.23Å | |
| CL | C11 | sing | 1.74Å | 1.74Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| 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 | N1 | 119.7° | 122.3° |
| N | C3 | C2 | 122.0° | 120.0° |
| N | C3 | H11 | 119.0° | 120.0° |
| N | N1 | C4 | 120.8° | 122.1° |
| C3 | C2 | C1 | 119.5° | 118.0° |
| C2 | C3 | H11 | 119.0° | 120.0° |
| C3 | C2 | H12 | 120.3° | 121.0° |
| N1 | C4 | C1 | 121.8° | 119.7° |
| N1 | C4 | N2 | 117.7° | 120.2° |
| C2 | C1 | C4 | 116.1° | 117.9° |
| C2 | C1 | C | 120.9° | 121.0° |
| C1 | C2 | H12 | 120.2° | 121.0° |
| C1 | C4 | N2 | 120.3° | 120.1° |
| C4 | C1 | C | 122.8° | 121.1° |
| C4 | N2 | C5 | 126.2° | 120.0° |
| C4 | N2 | H7 | 116.9° | 120.1° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.4° |
| N2 | C5 | O | 123.4° | 120.0° |
| N2 | C5 | C6 | 113.9° | 120.0° |
| C5 | N2 | H7 | 116.9° | 119.9° |
| O | C5 | C6 | 122.6° | 120.0° |
| CL | C11 | C12 | 118.8° | 120.0° |
| CL | C11 | C10 | 119.4° | 120.0° |
| C5 | C6 | C7 | 112.5° | 109.5° |
| C5 | C6 | H1 | 108.7° | 109.4° |
| C5 | C6 | H2 | 108.7° | 109.5° |
| C11 | C12 | C7 | 119.6° | 120.0° |
| C12 | C11 | C10 | 121.7° | 119.9° |
| C11 | C12 | H6 | 120.2° | 120.0° |
| C12 | C7 | C6 | 120.0° | 120.0° |
| C12 | C7 | C8 | 118.9° | 120.0° |
| C7 | C12 | H6 | 120.2° | 120.0° |
| C11 | C10 | C9 | 118.5° | 120.0° |
| C11 | C10 | H4 | 120.8° | 120.0° |
| C6 | C7 | C8 | 121.0° | 120.0° |
| C7 | C6 | H1 | 108.7° | 109.5° |
| C7 | C6 | H2 | 108.7° | 109.5° |
| C7 | C8 | C9 | 120.9° | 120.1° |
| C7 | C8 | H3 | 119.6° | 119.9° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C9 | C10 | H4 | 120.7° | 120.0° |
| C10 | C9 | H5 | 119.9° | 119.9° |
| C9 | C8 | H3 | 119.6° | 120.0° |
| C8 | C9 | H5 | 119.9° | 120.1° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H11 | 180.0° | 180.0° |
| C3 | N | N1 | C4 | 0.1° | 0.0° |
| N | C3 | C2 | C1 | 0.6° | 0.0° |
| N | C3 | C2 | H12 | 179.4° | 180.0° |
| N1 | N | C3 | C2 | 0.1° | 0.0° |
| N | N1 | C4 | C1 | 0.6° | 0.0° |
| N | N1 | C4 | N2 | 175.0° | 180.0° |
| N1 | N | C3 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | H12 | 180.0° | 180.0° |
| C3 | C2 | C1 | C4 | 1.0° | 0.0° |
| C3 | C2 | C1 | C | 173.4° | 179.9° |
| N1 | C4 | C1 | C2 | 1.1° | 0.0° |
| N1 | C4 | C1 | N2 | 174.3° | 180.0° |
| N1 | C4 | C1 | C | 173.2° | 179.9° |
| N1 | C4 | N2 | C5 | 68.2° | 0.0° |
| N1 | C4 | N2 | H7 | 111.8° | 180.0° |
| C2 | C1 | C4 | C | 174.3° | 179.9° |
| C2 | C1 | C4 | N2 | 175.3° | 180.0° |
| C2 | C1 | C | H8 | 92.9° | 89.9° |
| C2 | C1 | C | H9 | 147.1° | 30.0° |
| C2 | C1 | C | H10 | 27.1° | 150.0° |
| C1 | C2 | C3 | H11 | 179.5° | 180.0° |
| C1 | C4 | N2 | C5 | 106.3° | 180.0° |
| C1 | C4 | N2 | H7 | 73.7° | 0.0° |
| C4 | C1 | C | H8 | 93.1° | 90.0° |
| C4 | C1 | C | H9 | 26.9° | 150.0° |
| C4 | C1 | C | H10 | 146.9° | 30.0° |
| C4 | C1 | C2 | H12 | 179.0° | 180.0° |
| N2 | C4 | C1 | C | 1.0° | 0.0° |
| C4 | N2 | C5 | H7 | 180.0° | 180.0° |
| C4 | N2 | C5 | O | 0.3° | 0.0° |
| C4 | N2 | C5 | C6 | 176.6° | 180.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C | C1 | C2 | H12 | 6.6° | 0.1° |
| N2 | C5 | O | C6 | 176.6° | 180.0° |
| N2 | C5 | C6 | C7 | 160.6° | 180.0° |
| N2 | C5 | C6 | H1 | 79.0° | 60.0° |
| N2 | C5 | C6 | H2 | 40.1° | 60.0° |
| O | C5 | C6 | C7 | 22.5° | 0.0° |
| O | C5 | C6 | H1 | 97.9° | 120.0° |
| O | C5 | C6 | H2 | 143.0° | 120.0° |
| O | C5 | N2 | H7 | 179.7° | 180.0° |
| CL | C11 | C12 | C10 | 176.8° | 179.7° |
| CL | C11 | C12 | C7 | 177.3° | 179.7° |
| CL | C11 | C10 | C9 | 173.8° | 180.0° |
| CL | C11 | C10 | H4 | 6.2° | 0.3° |
| CL | C11 | C12 | H6 | 2.7° | 0.3° |
| C5 | C6 | C7 | C12 | 77.0° | 90.3° |
| C5 | C6 | C7 | H1 | 120.4° | 120.0° |
| C5 | C6 | C7 | H2 | 120.5° | 120.0° |
| C5 | C6 | C7 | C8 | 99.3° | 90.0° |
| C5 | C6 | H1 | H2 | 118.6° | 120.0° |
| C6 | C5 | N2 | H7 | 3.5° | 0.0° |
| C11 | C12 | C7 | H6 | 180.0° | 180.0° |
| C11 | C12 | C7 | C6 | 173.0° | 180.0° |
| C11 | C12 | C7 | C8 | 3.4° | 0.3° |
| C12 | C11 | C10 | C9 | 3.0° | 0.3° |
| C12 | C11 | C10 | H4 | 176.9° | 180.0° |
| C7 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C7 | C6 | C8 | 176.4° | 179.7° |
| C12 | C7 | C8 | C9 | 2.9° | 0.3° |
| C12 | C7 | C6 | H1 | 162.5° | 149.8° |
| C12 | C7 | C6 | H2 | 43.4° | 29.7° |
| C12 | C7 | C8 | H3 | 177.1° | 179.8° |
| C11 | C10 | C9 | H4 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 3.6° | 0.3° |
| C11 | C10 | C9 | H5 | 176.4° | 179.7° |
| C10 | C11 | C12 | H6 | 179.5° | 180.0° |
| C6 | C7 | C8 | C9 | 173.5° | 180.0° |
| C7 | C6 | H1 | H2 | 118.6° | 120.0° |
| C6 | C7 | C8 | H3 | 6.5° | 0.0° |
| C6 | C7 | C12 | H6 | 7.0° | 0.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | H1 | 21.1° | 30.0° |
| C8 | C7 | C6 | H2 | 140.2° | 150.0° |
| C7 | C8 | C9 | H5 | 179.4° | 180.0° |
| C8 | C7 | C12 | H6 | 176.6° | 179.8° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | H3 | 179.4° | 180.0° |
| C8 | C9 | C10 | H4 | 176.4° | 180.0° |
| H3 | C8 | C9 | H5 | 0.6° | 0.0° |
| H4 | C10 | C9 | H5 | 3.6° | 0.1° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H11 | C3 | C2 | H12 | 0.6° | 0.0° |
