VQQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.35Å | |
| C2 | C3 | doub | 1.38Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.32Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.31Å | |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | CL | sing | 1.74Å | 1.79Å | |
| C4 | C5 | doub | 1.38Å | 1.30Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.28Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.42Å | |
| C8 | N | sing | 1.47Å | 1.50Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | 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 | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| N | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 121.3° | 117.0° |
| O | C | H8 | 109.5° | 109.5° |
| O | C | H9 | 109.4° | 109.5° |
| O | C | H10 | 109.5° | 109.5° |
| C3 | C2 | C1 | 120.0° | 120.0° |
| C2 | C3 | C4 | 122.5° | 120.0° |
| C2 | C3 | H6 | 118.8° | 120.0° |
| C3 | C2 | H7 | 120.0° | 120.0° |
| C2 | C1 | O | 124.9° | 120.0° |
| C2 | C1 | C6 | 115.9° | 119.9° |
| C1 | C2 | H7 | 120.1° | 120.0° |
| C3 | C4 | CL | 126.4° | 119.9° |
| C3 | C4 | C5 | 117.6° | 120.1° |
| C4 | C3 | H6 | 118.7° | 120.0° |
| O | C1 | C6 | 118.8° | 120.1° |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C1 | C6 | C7 | 128.2° | 120.0° |
| CL | C4 | C5 | 115.5° | 120.0° |
| C4 | C5 | C6 | 124.0° | 120.1° |
| C4 | C5 | H5 | 118.0° | 120.0° |
| C5 | C6 | C7 | 111.7° | 120.1° |
| C6 | C5 | H5 | 118.0° | 119.9° |
| C6 | C7 | C8 | 108.3° | 109.5° |
| C6 | C7 | H1 | 109.8° | 109.5° |
| C6 | C7 | H2 | 109.8° | 109.5° |
| C7 | C8 | N | 101.5° | 109.5° |
| C8 | C7 | H1 | 109.8° | 109.5° |
| C8 | C7 | H2 | 109.7° | 109.5° |
| C7 | C8 | H3 | 111.4° | 109.5° |
| C7 | C8 | H4 | 111.4° | 109.5° |
| N | C8 | H3 | 111.4° | 109.4° |
| N | C8 | H4 | 111.4° | 109.5° |
| C8 | N | H11 | 109.5° | 111.0° |
| C8 | N | H12 | 109.5° | 111.0° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
| H8 | C | H10 | 109.4° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H11 | N | H12 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 7.6° | 0.3° |
| C | O | C1 | C6 | 179.2° | 180.0° |
| O | C | H8 | H9 | 120.0° | 120.0° |
| O | C | H8 | H10 | 120.0° | 120.1° |
| O | C | H9 | H10 | 120.0° | 120.0° |
| C3 | C2 | C1 | H7 | 180.0° | 179.9° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | O | 171.0° | 179.7° |
| C3 | C2 | C1 | C6 | 2.5° | 0.0° |
| C2 | C3 | C4 | CL | 172.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | O | C6 | 173.3° | 179.8° |
| C2 | C1 | C6 | C5 | 3.7° | 0.0° |
| C2 | C1 | C6 | C7 | 171.8° | 180.0° |
| C1 | C2 | C3 | H6 | 179.3° | 180.0° |
| C3 | C4 | CL | C5 | 172.3° | 179.9° |
| C3 | C4 | C5 | C6 | 1.3° | 0.1° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| C4 | C3 | C2 | H7 | 179.3° | 179.9° |
| O | C1 | C6 | C5 | 170.1° | 179.7° |
| O | C1 | C6 | C7 | 14.4° | 0.3° |
| O | C1 | C2 | H7 | 9.0° | 0.2° |
| C1 | O | C | H8 | 180.0° | 60.0° |
| C1 | O | C | H9 | 60.0° | 60.0° |
| C1 | O | C | H10 | 60.0° | 180.0° |
| C1 | C6 | C5 | C4 | 3.3° | 0.0° |
| C1 | C6 | C5 | C7 | 176.2° | 180.0° |
| C1 | C6 | C7 | C8 | 53.1° | 85.0° |
| C1 | C6 | C7 | H1 | 66.7° | 35.0° |
| C1 | C6 | C7 | H2 | 172.9° | 155.0° |
| C1 | C6 | C5 | H5 | 176.7° | 180.0° |
| C6 | C1 | C2 | H7 | 177.5° | 180.0° |
| CL | C4 | C5 | C6 | 171.7° | 180.0° |
| CL | C4 | C5 | H5 | 8.3° | 0.0° |
| CL | C4 | C3 | H6 | 7.8° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 172.9° | 180.0° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 131.1° | 95.0° |
| C5 | C6 | C7 | H1 | 109.1° | 145.0° |
| C5 | C6 | C7 | H2 | 11.3° | 25.0° |
| C6 | C7 | C8 | H1 | 119.8° | 120.0° |
| C6 | C7 | C8 | H2 | 119.8° | 120.0° |
| C6 | C7 | C8 | N | 171.0° | 180.0° |
| C6 | C7 | H1 | H2 | 120.6° | 120.0° |
| C6 | C7 | C8 | H3 | 52.3° | 60.0° |
| C6 | C7 | C8 | H4 | 70.3° | 60.0° |
| C7 | C6 | C5 | H5 | 7.1° | 0.0° |
| C7 | C8 | N | H3 | 118.7° | 120.0° |
| C7 | C8 | N | H4 | 118.7° | 120.0° |
| C8 | C7 | H1 | H2 | 120.5° | 120.0° |
| C7 | C8 | H3 | H4 | 123.7° | 120.0° |
| C7 | C8 | N | H11 | 180.0° | 56.0° |
| C7 | C8 | N | H12 | 60.0° | 180.0° |
| N | C8 | C7 | H1 | 69.2° | 60.0° |
| N | C8 | C7 | H2 | 51.2° | 60.0° |
| N | C8 | H3 | H4 | 123.7° | 120.0° |
| C8 | N | H11 | H12 | 120.0° | 124.0° |
| H1 | C7 | C8 | H3 | 172.1° | 60.0° |
| H1 | C7 | C8 | H4 | 49.5° | 180.0° |
| H2 | C7 | C8 | H3 | 67.5° | 180.0° |
| H2 | C7 | C8 | H4 | 169.9° | 60.1° |
| H3 | C8 | N | H11 | 61.3° | 64.0° |
| H3 | C8 | N | H12 | 178.7° | 60.0° |
| H4 | C8 | N | H11 | 61.3° | 176.0° |
| H4 | C8 | N | H12 | 58.7° | 59.9° |
| H6 | C3 | C2 | H7 | 0.7° | 0.1° |
| H8 | C | H9 | H10 | 120.0° | 119.9° |
