VTW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.38Å | 1.36Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.40Å | |
| N | C6 | doub | 1.31Å | 1.31Å | Aromatic |
| N | O | sing | 1.21Å | 1.30Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.43Å | Aromatic |
| O | C8 | sing | 1.35Å | 1.33Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.51Å | |
| O2 | C9 | doub | 1.21Å | 1.21Å | |
| C9 | O1 | sing | 1.35Å | 1.20Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C5 | 118.9° | 120.3° |
| C | C1 | C2 | 121.1° | 120.1° |
| C | C1 | H3 | 119.4° | 120.0° |
| C1 | C | H7 | 120.6° | 119.9° |
| C | C5 | C4 | 120.6° | 120.1° |
| C | C5 | H4 | 119.7° | 120.0° |
| C5 | C | H7 | 120.5° | 119.8° |
| C1 | C2 | C3 | 119.1° | 119.9° |
| C2 | C1 | H3 | 119.5° | 119.9° |
| C1 | C2 | H6 | 120.4° | 120.0° |
| C5 | C4 | C3 | 119.9° | 119.9° |
| C4 | C5 | H4 | 119.7° | 119.9° |
| C5 | C4 | H5 | 120.1° | 120.1° |
| C2 | C3 | C4 | 120.3° | 119.7° |
| C2 | C3 | C6 | 121.0° | 120.1° |
| C3 | C2 | H6 | 120.4° | 120.1° |
| C4 | C3 | C6 | 118.8° | 120.1° |
| C3 | C4 | H5 | 120.0° | 120.1° |
| C3 | C6 | N | 120.5° | 126.8° |
| C3 | C6 | C7 | 129.8° | 126.8° |
| C6 | N | O | 107.1° | 111.8° |
| N | C6 | C7 | 109.7° | 106.4° |
| N | O | C8 | 111.6° | 111.8° |
| C6 | C7 | C8 | 102.9° | 103.8° |
| C6 | C7 | H1 | 128.5° | 128.1° |
| O | C8 | C7 | 108.8° | 106.3° |
| O | C8 | C9 | 116.6° | 126.9° |
| C7 | C8 | C9 | 134.7° | 126.8° |
| C8 | C7 | H1 | 128.5° | 128.1° |
| C8 | C9 | O2 | 115.8° | 120.0° |
| C8 | C9 | O1 | 114.9° | 119.9° |
| O2 | C9 | O1 | 129.3° | 120.1° |
| C9 | O1 | H2 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C5 | H7 | 180.0° | 179.9° |
| C | C1 | C2 | H3 | 180.0° | 179.8° |
| C1 | C | C5 | C4 | 0.4° | 0.0° |
| C | C1 | C2 | C3 | 0.1° | 0.2° |
| C1 | C | C5 | H4 | 179.6° | 179.8° |
| C | C1 | C2 | H6 | 180.0° | 179.8° |
| C5 | C | C1 | C2 | 0.3° | 0.0° |
| C | C5 | C4 | H4 | 180.0° | 179.8° |
| C | C5 | C4 | C3 | 0.3° | 0.2° |
| C5 | C | C1 | H3 | 179.7° | 179.7° |
| C | C5 | C4 | H5 | 179.7° | 179.8° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C1 | C2 | C3 | C6 | 178.4° | 180.0° |
| C2 | C1 | C | H7 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.5° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C6 | 178.3° | 180.0° |
| C4 | C5 | C | H7 | 179.6° | 180.0° |
| C2 | C3 | C4 | C6 | 178.2° | 179.5° |
| C2 | C3 | C6 | N | 155.6° | 179.5° |
| C2 | C3 | C6 | C7 | 23.1° | 0.5° |
| C3 | C2 | C1 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | H5 | 179.9° | 179.5° |
| C4 | C3 | C6 | N | 22.6° | 0.0° |
| C4 | C3 | C6 | C7 | 158.6° | 180.0° |
| C3 | C4 | C5 | H4 | 179.7° | 179.9° |
| C4 | C3 | C2 | H6 | 179.8° | 179.5° |
| C3 | C6 | N | C7 | 179.0° | 180.0° |
| C3 | C6 | N | O | 178.6° | 179.7° |
| C3 | C6 | C7 | C8 | 178.4° | 180.0° |
| C3 | C6 | C7 | H1 | 1.6° | 0.3° |
| C6 | C3 | C4 | H5 | 1.7° | 0.0° |
| C6 | C3 | C2 | H6 | 1.6° | 0.0° |
| C6 | N | O | C8 | 0.2° | 0.5° |
| N | C6 | C7 | C8 | 0.4° | 0.0° |
| N | C6 | C7 | H1 | 179.6° | 179.7° |
| O | N | C6 | C7 | 0.4° | 0.3° |
| N | O | C8 | C7 | 0.1° | 0.4° |
| N | O | C8 | C9 | 178.5° | 179.5° |
| C6 | C7 | C8 | O | 0.3° | 0.2° |
| C6 | C7 | C8 | H1 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 178.0° | 179.7° |
| O | C8 | C7 | C9 | 178.3° | 179.9° |
| O | C8 | C9 | O2 | 12.0° | 180.0° |
| O | C8 | C9 | O1 | 168.2° | 0.1° |
| O | C8 | C7 | H1 | 179.7° | 179.9° |
| C7 | C8 | C9 | O2 | 166.2° | 0.0° |
| C7 | C8 | C9 | O1 | 13.6° | 180.0° |
| C8 | C9 | O2 | O1 | 179.8° | 179.9° |
| C9 | C8 | C7 | H1 | 2.0° | 0.0° |
| C8 | C9 | O1 | H2 | 179.8° | 180.0° |
| O2 | C9 | O1 | H2 | 0.0° | 0.0° |
| H3 | C1 | C2 | H6 | 0.0° | 0.0° |
| H3 | C1 | C | H7 | 0.2° | 0.2° |
| H4 | C5 | C4 | H5 | 0.3° | 0.0° |
| H4 | C5 | C | H7 | 0.4° | 0.1° |
