VVP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| N1 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C9 | C8 | sing | 1.46Å | 1.43Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 122.1° | 120.7° |
| C4 | C5 | C6 | 117.8° | 120.0° |
| C5 | C4 | H5 | 118.9° | 119.6° |
| C4 | C5 | H6 | 121.1° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.3° |
| C3 | C4 | H5 | 119.0° | 119.6° |
| C4 | C3 | H4 | 119.7° | 119.8° |
| C5 | C6 | N1 | 130.9° | 133.4° |
| C5 | C6 | C9 | 121.6° | 119.5° |
| C6 | C5 | H6 | 121.1° | 120.0° |
| C3 | C2 | C9 | 118.7° | 119.6° |
| C3 | C2 | O1 | 124.2° | 120.2° |
| C2 | C3 | H4 | 119.7° | 119.9° |
| N1 | C6 | C9 | 107.5° | 107.2° |
| C6 | N1 | C7 | 109.1° | 109.8° |
| C6 | N1 | H7 | 125.5° | 125.1° |
| C6 | C9 | C2 | 119.0° | 119.9° |
| C6 | C9 | C8 | 106.5° | 106.1° |
| N1 | C7 | C8 | 109.8° | 109.9° |
| C7 | N1 | H7 | 125.4° | 125.1° |
| N1 | C7 | H8 | 125.1° | 125.0° |
| C9 | C2 | O1 | 116.9° | 120.2° |
| C2 | C9 | C8 | 134.5° | 134.0° |
| C2 | O1 | C1 | 118.9° | 117.0° |
| C9 | C8 | C7 | 107.1° | 107.0° |
| C9 | C8 | H9 | 126.4° | 126.6° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.4° | 109.5° |
| O1 | C1 | H3 | 109.4° | 109.4° |
| C8 | C7 | H8 | 125.1° | 125.0° |
| C7 | C8 | H9 | 126.4° | 126.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 3.6° | 0.0° |
| C4 | C5 | C6 | N1 | 178.9° | 180.0° |
| C4 | C5 | C6 | C9 | 1.9° | 0.0° |
| C5 | C4 | C3 | H4 | 176.3° | 180.0° |
| C3 | C4 | C5 | C6 | 3.4° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C9 | 2.2° | 0.0° |
| C4 | C3 | C2 | O1 | 177.9° | 180.0° |
| C3 | C4 | C5 | H6 | 176.6° | 180.0° |
| C5 | C6 | N1 | C9 | 179.3° | 180.0° |
| C5 | C6 | N1 | C7 | 179.5° | 180.0° |
| C5 | C6 | C9 | C2 | 0.6° | 0.0° |
| C5 | C6 | C9 | C8 | 178.8° | 179.8° |
| C5 | C6 | N1 | H7 | 0.5° | 0.2° |
| C6 | C5 | C4 | H5 | 176.6° | 180.0° |
| C3 | C2 | C9 | C6 | 0.8° | 0.0° |
| C3 | C2 | C9 | O1 | 176.0° | 180.0° |
| C3 | C2 | C9 | C8 | 178.4° | 179.7° |
| C3 | C2 | O1 | C1 | 40.9° | 0.0° |
| C2 | C3 | C4 | H5 | 176.3° | 180.0° |
| C6 | N1 | C7 | H7 | 180.0° | 179.8° |
| N1 | C6 | C9 | C2 | 180.0° | 180.0° |
| N1 | C6 | C9 | C8 | 0.6° | 0.3° |
| C6 | N1 | C7 | C8 | 1.1° | 0.2° |
| N1 | C6 | C5 | H6 | 1.1° | 0.0° |
| C6 | N1 | C7 | H8 | 178.9° | 179.7° |
| C9 | C6 | N1 | C7 | 0.2° | 0.1° |
| C6 | C9 | C2 | C8 | 179.2° | 179.7° |
| C6 | C9 | C2 | O1 | 176.8° | 180.0° |
| C6 | C9 | C8 | C7 | 1.2° | 0.4° |
| C9 | C6 | N1 | H7 | 179.8° | 179.8° |
| C9 | C6 | C5 | H6 | 178.1° | 180.0° |
| C6 | C9 | C8 | H9 | 178.7° | 180.0° |
| N1 | C7 | C8 | C9 | 1.4° | 0.3° |
| N1 | C7 | C8 | H8 | 180.0° | 179.9° |
| N1 | C7 | C8 | H9 | 178.6° | 180.0° |
| C9 | C2 | O1 | C1 | 134.9° | 180.0° |
| C2 | C9 | C8 | C7 | 179.5° | 179.9° |
| C2 | C9 | C8 | H9 | 0.5° | 0.3° |
| C9 | C2 | C3 | H4 | 177.8° | 180.0° |
| O1 | C2 | C9 | C8 | 2.4° | 0.3° |
| C2 | O1 | C1 | H1 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H4 | 2.0° | 0.0° |
| C9 | C8 | C7 | H9 | 180.0° | 179.6° |
| C9 | C8 | C7 | H8 | 178.6° | 179.6° |
| O1 | C1 | H1 | H2 | 120.0° | 120.1° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C8 | C7 | N1 | H7 | 178.9° | 180.0° |
| H7 | N1 | C7 | H8 | 1.1° | 0.1° |
| H5 | C4 | C5 | H6 | 3.4° | 0.1° |
| H5 | C4 | C3 | H4 | 3.7° | 0.0° |
| H8 | C7 | C8 | H9 | 1.5° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
