CQV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C9 | doub | 1.21Å | 1.26Å | |
| C6 | C5 | doub | 1.39Å | 1.30Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.51Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.49Å | Aromatic |
| C9 | C7 | sing | 1.48Å | 1.53Å | |
| C9 | O1 | sing | 1.35Å | 1.27Å | |
| C7 | N | doub | 1.33Å | 1.28Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C4 | C8 | doub | 1.39Å | 1.33Å | Aromatic |
| N | C8 | sing | 1.32Å | 1.49Å | Aromatic |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C9 | C7 | 118.2° | 120.0° |
| O | C9 | O1 | 121.1° | 120.0° |
| C5 | C6 | C7 | 119.6° | 119.0° |
| C6 | C5 | C4 | 120.8° | 118.5° |
| C6 | C5 | H9 | 119.6° | 120.7° |
| C5 | C6 | H10 | 120.2° | 120.5° |
| C6 | C7 | C9 | 118.2° | 119.7° |
| C6 | C7 | N | 119.8° | 120.6° |
| C7 | C6 | H10 | 120.2° | 120.5° |
| C5 | C4 | C3 | 118.2° | 120.3° |
| C5 | C4 | C8 | 119.3° | 119.3° |
| C4 | C5 | H9 | 119.6° | 120.8° |
| C7 | C9 | O1 | 120.7° | 120.0° |
| C9 | C7 | N | 122.0° | 119.7° |
| C9 | O1 | H12 | 109.5° | 117.0° |
| C7 | N | C8 | 120.8° | 121.6° |
| C1 | C2 | C3 | 111.0° | 109.4° |
| C2 | C1 | C | 108.1° | 109.4° |
| C1 | C2 | H6 | 109.1° | 109.4° |
| C1 | C2 | H5 | 109.1° | 109.5° |
| C2 | C1 | H4 | 109.8° | 109.5° |
| C2 | C1 | H3 | 109.8° | 109.5° |
| C2 | C3 | C4 | 109.6° | 109.4° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C2 | C3 | H8 | 109.4° | 109.4° |
| C3 | C2 | H6 | 109.1° | 109.5° |
| C3 | C2 | H5 | 109.1° | 109.5° |
| C | C1 | H4 | 109.8° | 109.4° |
| C | C1 | H3 | 109.8° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C3 | C4 | C8 | 122.5° | 120.4° |
| C4 | C3 | H7 | 109.5° | 109.5° |
| C4 | C3 | H8 | 109.5° | 109.4° |
| C4 | C8 | N | 119.7° | 121.0° |
| C4 | C8 | H11 | 120.2° | 119.6° |
| N | C8 | H11 | 120.2° | 119.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H6 | C2 | H5 | 109.4° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 109.4° |
| H2 | C | H | 109.5° | 109.4° |
| H1 | C | H | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C9 | C7 | C6 | 16.5° | 0.3° |
| O | C9 | C7 | O1 | 178.9° | 179.8° |
| O | C9 | C7 | N | 162.7° | 179.7° |
| O | C9 | O1 | H12 | 0.0° | 0.3° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C6 | C5 | C4 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | C9 | 179.9° | 179.7° |
| C5 | C6 | C7 | N | 0.7° | 0.2° |
| C6 | C5 | C4 | C3 | 178.7° | 179.9° |
| C6 | C5 | C4 | C8 | 0.7° | 0.1° |
| C7 | C6 | C5 | C4 | 1.0° | 0.1° |
| C6 | C7 | C9 | N | 179.2° | 179.4° |
| C6 | C7 | C9 | O1 | 164.7° | 179.5° |
| C6 | C7 | N | C8 | 0.1° | 0.5° |
| C7 | C6 | C5 | H9 | 179.0° | 179.9° |
| C5 | C4 | C3 | C2 | 56.9° | 90.0° |
| C5 | C4 | C3 | C8 | 179.4° | 180.0° |
| C5 | C4 | C8 | N | 0.1° | 0.2° |
| C5 | C4 | C8 | H11 | 180.0° | 180.0° |
| C4 | C5 | C6 | H10 | 179.0° | 180.0° |
| C5 | C4 | C3 | H7 | 63.1° | 30.0° |
| C5 | C4 | C3 | H8 | 176.9° | 150.1° |
| C9 | C7 | N | C8 | 179.3° | 180.0° |
| C9 | C7 | C6 | H10 | 0.1° | 0.2° |
| C7 | C9 | O1 | H12 | 178.8° | 180.0° |
| O1 | C9 | C7 | N | 16.2° | 0.0° |
| C7 | N | C8 | C4 | 0.2° | 0.5° |
| C7 | N | C8 | H11 | 179.8° | 179.7° |
| N | C7 | C6 | H10 | 179.3° | 179.7° |
| C1 | C2 | C3 | H6 | 120.2° | 120.0° |
| C1 | C2 | C3 | H5 | 120.3° | 120.0° |
| C2 | C1 | C | H4 | 119.8° | 120.0° |
| C2 | C1 | C | H3 | 119.8° | 120.0° |
| C1 | C2 | C3 | C4 | 108.4° | 180.0° |
| C1 | C2 | C3 | H7 | 131.6° | 60.0° |
| C1 | C2 | C3 | H8 | 11.7° | 60.1° |
| C1 | C2 | H6 | H5 | 119.3° | 120.0° |
| C2 | C1 | H4 | H3 | 120.6° | 120.1° |
| C2 | C1 | C | H2 | 180.0° | 180.0° |
| C2 | C1 | C | H1 | 60.0° | 60.0° |
| C2 | C1 | C | H | 60.0° | 60.0° |
| C3 | C2 | C1 | C | 97.2° | 180.0° |
| C2 | C3 | C4 | H7 | 120.0° | 120.0° |
| C2 | C3 | C4 | H8 | 120.0° | 119.9° |
| C2 | C3 | C4 | C8 | 122.5° | 90.0° |
| C2 | C3 | H7 | H8 | 119.9° | 120.0° |
| C3 | C2 | H6 | H5 | 119.3° | 120.0° |
| C3 | C2 | C1 | H4 | 143.0° | 60.0° |
| C3 | C2 | C1 | H3 | 22.6° | 60.0° |
| C | C1 | C2 | H6 | 142.6° | 60.0° |
| C | C1 | C2 | H5 | 23.0° | 60.0° |
| C | C1 | H4 | H3 | 120.7° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.1° |
| C1 | C | H1 | H | 120.0° | 120.1° |
| C3 | C4 | C8 | N | 179.3° | 179.8° |
| C3 | C4 | C8 | H11 | 0.7° | 0.0° |
| C3 | C4 | C5 | H9 | 1.3° | 0.0° |
| C4 | C3 | H7 | H8 | 120.0° | 120.0° |
| C4 | C3 | C2 | H6 | 11.9° | 60.0° |
| C4 | C3 | C2 | H5 | 131.4° | 60.1° |
| C4 | C8 | N | H11 | 180.0° | 179.8° |
| C8 | C4 | C5 | H9 | 179.3° | 180.0° |
| C8 | C4 | C3 | H7 | 117.5° | 150.0° |
| C8 | C4 | C3 | H8 | 2.5° | 30.0° |
| H9 | C5 | C6 | H10 | 1.0° | 0.1° |
| H7 | C3 | C2 | H6 | 108.1° | 180.0° |
| H7 | C3 | C2 | H5 | 11.4° | 60.0° |
| H8 | C3 | C2 | H6 | 131.9° | 59.9° |
| H8 | C3 | C2 | H5 | 108.6° | 180.0° |
| H6 | C2 | C1 | H4 | 22.7° | 180.0° |
| H6 | C2 | C1 | H3 | 97.6° | 59.9° |
| H5 | C2 | C1 | H4 | 96.8° | 59.9° |
| H5 | C2 | C1 | H3 | 142.8° | 180.0° |
| H4 | C1 | C | H2 | 60.2° | 60.0° |
| H4 | C1 | C | H1 | 179.8° | 180.0° |
| H4 | C1 | C | H | 59.8° | 60.0° |
| H3 | C1 | C | H2 | 60.2° | 60.0° |
| H3 | C1 | C | H1 | 59.8° | 60.0° |
| H3 | C1 | C | H | 179.8° | 180.0° |
| H2 | C | H1 | H | 120.0° | 119.9° |
