W2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.35Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.35Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C1 | sing | 1.43Å | 1.46Å | |
| O | C2 | doub | 1.21Å | 1.20Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C2 | N | sing | 1.35Å | 1.35Å | |
| N | N1 | sing | 1.37Å | 1.38Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 118.6° | 120.1° |
| C6 | C5 | C4 | 120.3° | 120.0° |
| C6 | C5 | H6 | 119.9° | 120.0° |
| C5 | C6 | H7 | 120.7° | 119.9° |
| C6 | C7 | C8 | 122.2° | 120.1° |
| C6 | C7 | H3 | 118.9° | 119.9° |
| C7 | C6 | H7 | 120.7° | 120.0° |
| C5 | C4 | C3 | 119.9° | 120.0° |
| C4 | C5 | H6 | 119.8° | 120.0° |
| C5 | C4 | H8 | 120.0° | 120.0° |
| C7 | C8 | C3 | 117.7° | 120.0° |
| C8 | C7 | H3 | 118.9° | 120.0° |
| C7 | C8 | H4 | 121.2° | 120.0° |
| C4 | C3 | C8 | 121.1° | 119.8° |
| C4 | C3 | O1 | 117.0° | 120.0° |
| C3 | C4 | H8 | 120.0° | 120.0° |
| C8 | C3 | O1 | 121.1° | 120.1° |
| C3 | C8 | H4 | 121.1° | 120.0° |
| C3 | O1 | C1 | 127.2° | 117.0° |
| O1 | C1 | C2 | 116.0° | 109.4° |
| O1 | C1 | C | 114.3° | 109.5° |
| O1 | C1 | H5 | 106.4° | 109.4° |
| O | C2 | C1 | 123.2° | 120.0° |
| O | C2 | N | 119.6° | 120.1° |
| C2 | C1 | C | 108.1° | 109.5° |
| C1 | C2 | N | 117.1° | 119.9° |
| C2 | C1 | H5 | 105.6° | 109.5° |
| C | C1 | H5 | 105.6° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.4° | 109.5° |
| C1 | C | H12 | 109.5° | 109.4° |
| C2 | N | N1 | 120.2° | 119.9° |
| C2 | N | H9 | 119.9° | 120.0° |
| N | N1 | H1 | 109.5° | 111.0° |
| N | N1 | H2 | 109.5° | 111.0° |
| N1 | N | H9 | 119.9° | 120.0° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C5 | C4 | H6 | 180.0° | 179.3° |
| C5 | C6 | C7 | C8 | 0.9° | 0.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.7° |
| C5 | C6 | C7 | H3 | 179.2° | 179.8° |
| C6 | C5 | C4 | H8 | 179.9° | 179.3° |
| C7 | C6 | C5 | C4 | 1.8° | 0.4° |
| C6 | C7 | C8 | H3 | 180.0° | 179.8° |
| C6 | C7 | C8 | C3 | 1.7° | 0.3° |
| C6 | C7 | C8 | H4 | 178.3° | 179.8° |
| C7 | C6 | C5 | H6 | 178.2° | 179.8° |
| C5 | C4 | C3 | H8 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 2.6° | 0.4° |
| C5 | C4 | C3 | O1 | 167.7° | 179.5° |
| C4 | C5 | C6 | H7 | 178.3° | 179.5° |
| C7 | C8 | C3 | C4 | 3.4° | 0.0° |
| C7 | C8 | C3 | H4 | 180.0° | 180.0° |
| C7 | C8 | C3 | O1 | 166.5° | 180.0° |
| C8 | C7 | C6 | H7 | 179.1° | 179.9° |
| C4 | C3 | C8 | O1 | 169.9° | 179.9° |
| C4 | C3 | O1 | C1 | 129.1° | 174.6° |
| C4 | C3 | C8 | H4 | 176.6° | 180.0° |
| C3 | C4 | C5 | H6 | 179.9° | 180.0° |
| C8 | C3 | O1 | C1 | 60.6° | 5.5° |
| C3 | C8 | C7 | H3 | 178.3° | 180.0° |
| C8 | C3 | C4 | H8 | 177.4° | 179.5° |
| C3 | O1 | C1 | C2 | 30.4° | 155.1° |
| C3 | O1 | C1 | C | 96.4° | 84.9° |
| O1 | C3 | C8 | H4 | 13.5° | 0.1° |
| C3 | O1 | C1 | H5 | 147.5° | 35.1° |
| O1 | C3 | C4 | H8 | 12.3° | 0.5° |
| O1 | C1 | C2 | O | 78.9° | 0.1° |
| O1 | C1 | C2 | C | 129.9° | 120.0° |
| O1 | C1 | C2 | H5 | 117.5° | 119.9° |
| O1 | C1 | C | H5 | 116.6° | 120.0° |
| O1 | C1 | C2 | N | 105.3° | 180.0° |
| O1 | C1 | C | H10 | 180.0° | 60.0° |
| O1 | C1 | C | H11 | 60.0° | 60.0° |
| O1 | C1 | C | H12 | 60.0° | 180.0° |
| O | C2 | C1 | N | 175.7° | 179.9° |
| O | C2 | C1 | C | 151.2° | 119.9° |
| O | C2 | N | N1 | 1.9° | 0.0° |
| O | C2 | C1 | H5 | 38.6° | 120.0° |
| O | C2 | N | H9 | 178.0° | 179.9° |
| C2 | C1 | C | H5 | 112.6° | 120.1° |
| C1 | C2 | N | N1 | 177.8° | 180.0° |
| C1 | C2 | N | H9 | 2.2° | 0.0° |
| C2 | C1 | C | H10 | 49.2° | 180.0° |
| C2 | C1 | C | H11 | 169.2° | 59.9° |
| C2 | C1 | C | H12 | 70.8° | 60.0° |
| C | C1 | C2 | N | 24.5° | 60.0° |
| C1 | C | H10 | H11 | 120.0° | 120.1° |
| C1 | C | H10 | H12 | 120.0° | 119.9° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C2 | N | N1 | H9 | 180.0° | 180.0° |
| C2 | N | N1 | H1 | 180.0° | 56.0° |
| C2 | N | N1 | H2 | 60.0° | 180.0° |
| N | C2 | C1 | H5 | 137.2° | 60.1° |
| N | N1 | H1 | H2 | 120.0° | 124.0° |
| H1 | N1 | N | H9 | 0.0° | 124.0° |
| H2 | N1 | N | H9 | 120.0° | 0.0° |
| H3 | C7 | C8 | H4 | 1.7° | 0.0° |
| H3 | C7 | C6 | H7 | 0.8° | 0.3° |
| H5 | C1 | C | H10 | 63.4° | 59.9° |
| H5 | C1 | C | H11 | 56.6° | 180.0° |
| H5 | C1 | C | H12 | 176.6° | 60.0° |
| H6 | C5 | C6 | H7 | 1.8° | 0.1° |
| H6 | C5 | C4 | H8 | 0.1° | 0.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
