W3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C6 | sing | 1.51Å | 1.47Å | |
| N1 | C9 | doub | 1.30Å | 1.31Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | N | sing | 1.46Å | 1.42Å | |
| N | C7 | sing | 1.34Å | 1.35Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.34Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.43Å | |
| O | C10 | doub | 1.22Å | 1.23Å | |
| C10 | O1 | sing | 1.35Å | 1.21Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C | C1 | 120.7° | 120.0° |
| C | C5 | C4 | 119.0° | 120.0° |
| C | C5 | H5 | 120.5° | 120.0° |
| C5 | C | H10 | 119.6° | 120.0° |
| C | C1 | C2 | 120.8° | 120.1° |
| C | C1 | H4 | 119.6° | 120.0° |
| C1 | C | H10 | 119.7° | 120.0° |
| C5 | C4 | C3 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.5° | 120.0° |
| C5 | C4 | H8 | 120.0° | 120.0° |
| C1 | C2 | C3 | 118.9° | 120.0° |
| C2 | C1 | H4 | 119.6° | 120.0° |
| C1 | C2 | H9 | 120.5° | 120.1° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C4 | C3 | C6 | 120.3° | 120.0° |
| C3 | C4 | H8 | 120.1° | 120.0° |
| C2 | C3 | C6 | 118.8° | 120.0° |
| C3 | C2 | H9 | 120.6° | 120.0° |
| C3 | C6 | N | 106.3° | 109.5° |
| C3 | C6 | H6 | 110.2° | 109.5° |
| C3 | C6 | H7 | 110.3° | 109.5° |
| C9 | N1 | N | 106.3° | 108.9° |
| N1 | C9 | C8 | 108.6° | 108.0° |
| N1 | C9 | H2 | 125.7° | 126.0° |
| N1 | N | C6 | 120.2° | 125.8° |
| N1 | N | C7 | 112.3° | 108.5° |
| C9 | C8 | C7 | 108.4° | 107.1° |
| C9 | C8 | C10 | 126.9° | 126.4° |
| C8 | C9 | H2 | 125.7° | 126.0° |
| C6 | N | C7 | 127.4° | 125.7° |
| N | C6 | H6 | 110.3° | 109.5° |
| N | C6 | H7 | 110.2° | 109.5° |
| N | C7 | C8 | 104.4° | 107.4° |
| N | C7 | H1 | 127.8° | 126.3° |
| C7 | C8 | C10 | 124.7° | 126.5° |
| C8 | C7 | H1 | 127.8° | 126.3° |
| C8 | C10 | O | 117.3° | 120.0° |
| C8 | C10 | O1 | 111.7° | 120.0° |
| O | C10 | O1 | 131.0° | 120.0° |
| C10 | O1 | H3 | 109.5° | 117.0° |
| H6 | C6 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C | C1 | H10 | 180.0° | 179.8° |
| C | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C | C1 | C2 | 0.1° | 0.1° |
| C | C5 | C4 | C3 | 0.3° | 0.1° |
| C5 | C | C1 | H4 | 179.9° | 179.7° |
| C | C5 | C4 | H8 | 179.7° | 179.7° |
| C1 | C | C5 | C4 | 0.3° | 0.2° |
| C | C1 | C2 | H4 | 180.0° | 179.8° |
| C | C1 | C2 | C3 | 0.5° | 0.2° |
| C1 | C | C5 | H5 | 179.7° | 179.7° |
| C | C1 | C2 | H9 | 179.5° | 179.7° |
| C5 | C4 | C3 | H8 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.1° | 0.5° |
| C5 | C4 | C3 | C6 | 179.8° | 180.0° |
| C4 | C5 | C | H10 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 179.4° | 180.0° |
| C2 | C1 | C | H10 | 179.9° | 180.0° |
| C4 | C3 | C2 | C6 | 179.8° | 179.5° |
| C4 | C3 | C6 | N | 114.5° | 90.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C3 | C6 | H6 | 5.0° | 150.0° |
| C4 | C3 | C6 | H7 | 126.0° | 30.0° |
| C4 | C3 | C2 | H9 | 179.5° | 179.4° |
| C2 | C3 | C6 | N | 65.6° | 90.6° |
| C3 | C2 | C1 | H4 | 179.5° | 180.0° |
| C2 | C3 | C6 | H6 | 174.8° | 29.5° |
| C2 | C3 | C6 | H7 | 53.8° | 149.4° |
| C2 | C3 | C4 | H8 | 180.0° | 179.3° |
| C3 | C6 | N | N1 | 65.3° | 55.0° |
| C3 | C6 | N | H6 | 119.5° | 120.1° |
| C3 | C6 | N | H7 | 119.5° | 120.0° |
| C3 | C6 | N | C7 | 111.2° | 125.0° |
| C3 | C6 | H6 | H7 | 121.5° | 120.0° |
| C6 | C3 | C4 | H8 | 0.2° | 0.1° |
| C6 | C3 | C2 | H9 | 0.6° | 0.0° |
| N1 | C9 | C8 | H2 | 180.0° | 180.0° |
| C9 | N1 | N | C6 | 177.5° | 179.9° |
| C9 | N1 | N | C7 | 0.5° | 0.0° |
| N1 | C9 | C8 | C7 | 1.4° | 0.0° |
| N1 | C9 | C8 | C10 | 176.3° | 180.0° |
| N | N1 | C9 | C8 | 1.2° | 0.0° |
| N1 | N | C6 | C7 | 176.5° | 180.0° |
| N1 | N | C7 | C8 | 0.3° | 0.0° |
| N1 | N | C7 | H1 | 179.7° | 180.0° |
| N | N1 | C9 | H2 | 178.9° | 180.0° |
| N1 | N | C6 | H6 | 54.2° | 175.0° |
| N1 | N | C6 | H7 | 175.2° | 65.0° |
| C9 | C8 | C7 | N | 1.0° | 0.0° |
| C9 | C8 | C7 | C10 | 177.7° | 180.0° |
| C9 | C8 | C10 | O | 1.1° | 180.0° |
| C9 | C8 | C10 | O1 | 179.0° | 0.1° |
| C9 | C8 | C7 | H1 | 179.0° | 180.0° |
| C6 | N | C7 | C8 | 176.4° | 180.0° |
| C6 | N | C7 | H1 | 3.6° | 0.0° |
| N | C6 | H6 | H7 | 121.4° | 120.0° |
| N | C7 | C8 | H1 | 180.0° | 180.0° |
| N | C7 | C8 | C10 | 176.7° | 180.0° |
| C7 | N | C6 | H6 | 129.3° | 5.0° |
| C7 | N | C6 | H7 | 8.3° | 115.0° |
| C7 | C8 | C10 | O | 178.4° | 0.1° |
| C7 | C8 | C10 | O1 | 1.7° | 180.0° |
| C7 | C8 | C9 | H2 | 178.7° | 180.0° |
| C8 | C10 | O | O1 | 179.9° | 179.9° |
| C10 | C8 | C7 | H1 | 3.3° | 0.0° |
| C10 | C8 | C9 | H2 | 3.7° | 0.0° |
| C8 | C10 | O1 | H3 | 179.9° | 179.9° |
| O | C10 | O1 | H3 | 0.0° | 0.0° |
| H4 | C1 | C2 | H9 | 0.5° | 0.0° |
| H4 | C1 | C | H10 | 0.1° | 0.2° |
| H5 | C5 | C4 | H8 | 0.3° | 0.2° |
| H5 | C5 | C | H10 | 0.3° | 0.1° |
