VWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C7 | sing | 1.35Å | 1.36Å | |
| C8 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C7 | C8 | 118.3° | 120.0° |
| F1 | C7 | C6 | 118.5° | 120.1° |
| C7 | C8 | C9 | 117.9° | 120.0° |
| C8 | C7 | C6 | 123.2° | 119.9° |
| C7 | C8 | H11 | 121.1° | 120.0° |
| C8 | C9 | C4 | 121.0° | 120.0° |
| C9 | C8 | H11 | 121.0° | 120.0° |
| C8 | C9 | H12 | 119.5° | 120.0° |
| C7 | C6 | C5 | 118.0° | 120.0° |
| C7 | C6 | H10 | 121.0° | 120.0° |
| C9 | C4 | C5 | 118.6° | 120.0° |
| C9 | C4 | C2 | 121.4° | 120.0° |
| C4 | C9 | H12 | 119.5° | 120.0° |
| C3 | C2 | C4 | 112.0° | 109.5° |
| C3 | C2 | N1 | 110.0° | 109.5° |
| C3 | C2 | H5 | 106.6° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.5° | 109.5° |
| C1 | N1 | C2 | 115.0° | 111.0° |
| C1 | N1 | H4 | 108.1° | 111.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.4° |
| C6 | C5 | C4 | 121.0° | 120.0° |
| C6 | C5 | H9 | 119.5° | 120.0° |
| C5 | C6 | H10 | 121.0° | 120.0° |
| C5 | C4 | C2 | 120.0° | 120.0° |
| C4 | C5 | H9 | 119.5° | 119.9° |
| C4 | C2 | N1 | 114.0° | 109.5° |
| C4 | C2 | H5 | 106.7° | 109.5° |
| C2 | N1 | H4 | 108.0° | 110.9° |
| N1 | C2 | H5 | 107.1° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H8 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C7 | C8 | C6 | 178.1° | 179.9° |
| F1 | C7 | C8 | C9 | 176.3° | 179.7° |
| F1 | C7 | C6 | C5 | 179.4° | 180.0° |
| F1 | C7 | C6 | H10 | 0.6° | 0.1° |
| F1 | C7 | C8 | H11 | 3.7° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.7° |
| C7 | C8 | C9 | C4 | 5.4° | 0.6° |
| C8 | C7 | C6 | C5 | 2.5° | 0.0° |
| C8 | C7 | C6 | H10 | 177.5° | 180.0° |
| C7 | C8 | C9 | H12 | 174.6° | 180.0° |
| C9 | C8 | C7 | C6 | 5.5° | 0.3° |
| C8 | C9 | C4 | H12 | 180.0° | 179.4° |
| C8 | C9 | C4 | C5 | 2.4° | 0.5° |
| C8 | C9 | C4 | C2 | 176.8° | 179.7° |
| C7 | C6 | C5 | H10 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.7° | 0.1° |
| C7 | C6 | C5 | H9 | 179.3° | 180.0° |
| C6 | C7 | C8 | H11 | 174.5° | 179.9° |
| C9 | C4 | C2 | C3 | 93.1° | 80.3° |
| C9 | C4 | C5 | C6 | 0.7° | 0.2° |
| C9 | C4 | C5 | C2 | 179.3° | 179.7° |
| C9 | C4 | C2 | N1 | 32.6° | 39.7° |
| C9 | C4 | C5 | H9 | 179.3° | 179.7° |
| C4 | C9 | C8 | H11 | 174.6° | 179.8° |
| C9 | C4 | C2 | H5 | 150.6° | 159.7° |
| C3 | C2 | N1 | C1 | 38.7° | 85.0° |
| C3 | C2 | C4 | C5 | 87.7° | 100.0° |
| C3 | C2 | C4 | N1 | 125.7° | 120.0° |
| C3 | C2 | C4 | H5 | 116.3° | 120.0° |
| C3 | C2 | N1 | H5 | 115.5° | 120.0° |
| C3 | C2 | N1 | H4 | 159.5° | 39.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H8 | 120.0° | 120.1° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C1 | N1 | C2 | C4 | 88.1° | 155.0° |
| C1 | N1 | C2 | H4 | 120.8° | 123.9° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | N1 | C2 | H5 | 154.2° | 35.0° |
| C6 | C5 | C4 | H9 | 180.0° | 179.9° |
| C6 | C5 | C4 | C2 | 180.0° | 179.9° |
| C5 | C4 | C2 | N1 | 146.6° | 140.0° |
| C4 | C5 | C6 | H10 | 179.3° | 180.0° |
| C5 | C4 | C2 | H5 | 28.6° | 20.0° |
| C5 | C4 | C9 | H12 | 177.6° | 180.0° |
| C4 | C2 | N1 | H5 | 117.8° | 120.0° |
| C4 | C2 | N1 | H4 | 32.7° | 81.1° |
| C2 | C4 | C5 | H9 | 0.0° | 0.0° |
| C4 | C2 | C3 | H6 | 180.0° | 60.0° |
| C4 | C2 | C3 | H7 | 60.0° | 180.0° |
| C4 | C2 | C3 | H8 | 60.0° | 60.0° |
| C2 | C4 | C9 | H12 | 3.2° | 0.3° |
| C2 | N1 | C1 | H1 | 180.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 180.0° |
| N1 | C2 | C3 | H6 | 52.2° | 180.0° |
| N1 | C2 | C3 | H7 | 67.9° | 60.0° |
| N1 | C2 | C3 | H8 | 172.2° | 60.0° |
| H4 | N1 | C1 | H1 | 59.2° | 63.9° |
| H4 | N1 | C1 | H3 | 60.8° | 176.1° |
| H4 | N1 | C1 | H2 | 179.2° | 56.1° |
| H4 | N1 | C2 | H5 | 85.0° | 158.9° |
| H9 | C5 | C6 | H10 | 0.7° | 0.1° |
| H11 | C8 | C9 | H12 | 5.4° | 0.4° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H5 | C2 | C3 | H6 | 63.6° | 60.0° |
| H5 | C2 | C3 | H7 | 176.3° | 60.0° |
| H5 | C2 | C3 | H8 | 56.4° | 180.0° |
| H6 | C3 | H7 | H8 | 120.0° | 119.9° |
