VWG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.37Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| N2 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.48Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C1 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | O1 | sing | 1.42Å | 1.39Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 120.5° | 121.0° |
| C7 | C6 | C5 | 120.3° | 119.7° |
| C7 | C6 | H5 | 119.9° | 120.2° |
| C6 | C7 | H6 | 119.7° | 119.5° |
| C7 | C8 | C9 | 120.8° | 121.1° |
| C8 | C7 | H6 | 119.8° | 119.5° |
| C7 | C8 | H7 | 119.6° | 119.5° |
| C6 | C5 | C4 | 122.7° | 121.3° |
| C6 | C5 | C10 | 119.0° | 119.5° |
| C5 | C6 | H5 | 119.9° | 120.1° |
| C8 | C9 | C10 | 120.2° | 119.7° |
| C9 | C8 | H7 | 119.6° | 119.5° |
| C8 | C9 | H8 | 119.9° | 120.1° |
| C4 | C5 | C10 | 118.2° | 119.1° |
| C5 | C4 | C3 | 119.4° | 118.3° |
| C5 | C4 | H4 | 120.3° | 120.9° |
| C5 | C10 | C9 | 119.2° | 119.0° |
| C5 | C10 | N2 | 121.7° | 120.0° |
| C4 | C3 | C2 | 118.5° | 119.8° |
| C3 | C4 | H4 | 120.3° | 120.8° |
| C4 | C3 | H3 | 120.7° | 120.1° |
| C9 | C10 | N2 | 119.1° | 121.0° |
| C10 | C9 | H8 | 119.9° | 120.1° |
| C10 | N2 | C2 | 117.7° | 121.3° |
| C3 | C2 | N2 | 124.3° | 121.5° |
| C3 | C2 | C1 | 119.2° | 119.2° |
| C2 | C3 | H3 | 120.7° | 120.1° |
| N2 | C2 | C1 | 116.1° | 119.2° |
| C2 | C1 | N1 | 117.6° | 120.0° |
| C2 | C1 | O2 | 119.2° | 120.0° |
| N1 | C1 | O2 | 122.5° | 120.0° |
| C1 | N1 | O1 | 119.8° | 120.0° |
| C1 | N1 | H2 | 120.1° | 120.0° |
| O1 | N1 | H2 | 120.1° | 120.0° |
| N1 | O1 | H1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | C6 | C5 | C4 | 177.8° | 180.0° |
| C7 | C6 | C5 | C10 | 2.7° | 0.0° |
| C6 | C7 | C8 | H7 | 179.3° | 180.0° |
| C8 | C7 | C6 | C5 | 2.1° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C6 | H5 | 177.9° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C6 | C5 | C4 | C10 | 179.5° | 180.0° |
| C6 | C5 | C4 | C3 | 177.5° | 180.0° |
| C6 | C5 | C10 | C9 | 1.9° | 0.0° |
| C6 | C5 | C10 | N2 | 179.2° | 179.9° |
| C6 | C5 | C4 | H4 | 2.5° | 0.2° |
| C5 | C6 | C7 | H6 | 177.9° | 180.0° |
| C8 | C9 | C10 | C5 | 0.6° | 0.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | N2 | 179.5° | 179.9° |
| C9 | C8 | C7 | H6 | 179.3° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C4 | C5 | C10 | C9 | 178.5° | 180.0° |
| C4 | C5 | C10 | N2 | 0.4° | 0.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.2° |
| C4 | C5 | C6 | H5 | 2.3° | 0.1° |
| C5 | C4 | C3 | H3 | 178.8° | 179.8° |
| C10 | C5 | C4 | C3 | 2.0° | 0.0° |
| C5 | C10 | C9 | N2 | 179.0° | 179.9° |
| C5 | C10 | N2 | C2 | 2.1° | 0.3° |
| C10 | C5 | C4 | H4 | 178.0° | 179.8° |
| C10 | C5 | C6 | H5 | 177.3° | 180.0° |
| C5 | C10 | C9 | H8 | 179.4° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | N2 | 1.4° | 0.5° |
| C4 | C3 | C2 | C1 | 174.5° | 180.0° |
| C9 | C10 | N2 | C2 | 179.0° | 179.7° |
| C10 | C9 | C8 | H7 | 179.9° | 180.0° |
| C10 | N2 | C2 | C3 | 3.1° | 0.6° |
| C10 | N2 | C2 | C1 | 176.3° | 180.0° |
| N2 | C10 | C9 | H8 | 0.5° | 0.1° |
| C3 | C2 | N2 | C1 | 173.2° | 179.5° |
| C3 | C2 | C1 | N1 | 5.9° | 180.0° |
| C3 | C2 | C1 | O2 | 164.5° | 0.0° |
| C2 | C3 | C4 | H4 | 178.8° | 180.0° |
| N2 | C2 | C1 | N1 | 179.5° | 0.5° |
| N2 | C2 | C1 | O2 | 9.1° | 179.4° |
| N2 | C2 | C3 | H3 | 178.6° | 179.4° |
| C2 | C1 | N1 | O2 | 170.0° | 180.0° |
| C2 | C1 | N1 | O1 | 133.1° | 179.9° |
| C2 | C1 | N1 | H2 | 46.9° | 0.3° |
| C1 | C2 | C3 | H3 | 5.5° | 0.0° |
| C1 | N1 | O1 | H2 | 180.0° | 179.6° |
| C1 | N1 | O1 | H1 | 16.3° | 179.7° |
| O2 | C1 | N1 | O1 | 37.0° | 0.0° |
| O2 | C1 | N1 | H2 | 143.0° | 179.7° |
| H2 | N1 | O1 | H1 | 163.7° | 0.1° |
| H4 | C4 | C3 | H3 | 1.2° | 0.1° |
| H5 | C6 | C7 | H6 | 2.1° | 0.0° |
| H6 | C7 | C8 | H7 | 0.7° | 0.0° |
| H7 | C8 | C9 | H8 | 0.1° | 0.0° |
