W5H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.21Å | 1.23Å | |
| C6 | O | sing | 1.34Å | 1.23Å | |
| C6 | C5 | sing | 1.51Å | 1.56Å | |
| C5 | C4 | sing | 1.51Å | 1.48Å | |
| C3 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | N | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 1.38Å | Aromatic |
| N | C | sing | 1.46Å | 1.45Å | |
| N | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| O | H6 | sing | 0.97Å | 0.95Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | O | 125.8° | 120.0° |
| O1 | C6 | C5 | 116.3° | 120.0° |
| O | C6 | C5 | 118.0° | 120.0° |
| C6 | O | H6 | 109.5° | 117.0° |
| C6 | C5 | C4 | 112.6° | 109.5° |
| C6 | C5 | H2 | 108.7° | 109.5° |
| C6 | C5 | H3 | 108.7° | 109.5° |
| C5 | C4 | C3 | 130.5° | 125.9° |
| C5 | C4 | N | 122.0° | 125.9° |
| C4 | C5 | H2 | 108.7° | 109.4° |
| C4 | C5 | H3 | 108.7° | 109.5° |
| C4 | C3 | C2 | 108.1° | 107.4° |
| C3 | C4 | N | 107.4° | 108.3° |
| C4 | C3 | H4 | 125.9° | 126.3° |
| C3 | C2 | C1 | 108.2° | 107.4° |
| C2 | C3 | H4 | 125.9° | 126.3° |
| C3 | C2 | H5 | 125.9° | 126.3° |
| C4 | N | C | 125.0° | 125.6° |
| C4 | N | C1 | 109.5° | 108.7° |
| C2 | C1 | N | 106.8° | 108.2° |
| C2 | C1 | H1 | 126.6° | 125.9° |
| C1 | C2 | H5 | 125.9° | 126.2° |
| C | N | C1 | 125.5° | 125.7° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.4° | 109.5° |
| N | C | H9 | 109.5° | 109.5° |
| N | C1 | H1 | 126.6° | 125.9° |
| H2 | C5 | H3 | 109.4° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | O | C5 | 178.4° | 180.0° |
| O1 | C6 | C5 | C4 | 163.8° | 0.0° |
| O1 | C6 | C5 | H2 | 75.7° | 119.9° |
| O1 | C6 | C5 | H3 | 43.3° | 120.0° |
| O1 | C6 | O | H6 | 0.0° | 0.0° |
| O | C6 | C5 | C4 | 14.7° | 180.0° |
| O | C6 | C5 | H2 | 105.8° | 60.1° |
| O | C6 | C5 | H3 | 135.2° | 60.0° |
| C6 | C5 | C4 | H2 | 120.5° | 120.0° |
| C6 | C5 | C4 | H3 | 120.5° | 120.0° |
| C6 | C5 | C4 | C3 | 103.3° | 84.9° |
| C6 | C5 | C4 | N | 79.6° | 95.0° |
| C6 | C5 | H2 | H3 | 118.5° | 120.1° |
| C5 | C6 | O | H6 | 178.4° | 180.0° |
| C5 | C4 | C3 | N | 177.4° | 179.9° |
| C5 | C4 | C3 | C2 | 176.8° | 180.0° |
| C5 | C4 | N | C | 3.2° | 0.0° |
| C5 | C4 | N | C1 | 176.9° | 179.9° |
| C4 | C5 | H2 | H3 | 118.6° | 120.0° |
| C5 | C4 | C3 | H4 | 3.2° | 0.1° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C3 | C4 | N | C | 179.1° | 179.9° |
| C3 | C4 | N | C1 | 0.7° | 0.2° |
| C3 | C4 | C5 | H2 | 136.2° | 35.1° |
| C3 | C4 | C5 | H3 | 17.2° | 155.0° |
| C4 | C3 | C2 | H5 | 179.7° | 180.0° |
| C2 | C3 | C4 | N | 0.6° | 0.0° |
| C3 | C2 | C1 | H5 | 180.0° | 179.9° |
| C3 | C2 | C1 | N | 0.2° | 0.2° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C4 | N | C1 | C2 | 0.6° | 0.2° |
| C4 | N | C | C1 | 179.8° | 179.9° |
| C4 | N | C1 | H1 | 179.4° | 180.0° |
| N | C4 | C5 | H2 | 40.8° | 145.0° |
| N | C4 | C5 | H3 | 159.9° | 25.0° |
| N | C4 | C3 | H4 | 179.4° | 180.0° |
| C4 | N | C | H7 | 180.0° | 90.1° |
| C4 | N | C | H8 | 60.0° | 150.0° |
| C4 | N | C | H9 | 60.0° | 30.0° |
| C2 | C1 | N | C | 179.3° | 179.9° |
| C2 | C1 | N | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H4 | 179.7° | 179.8° |
| C | N | C1 | H1 | 0.7° | 0.1° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| N | C1 | C2 | H5 | 179.8° | 179.9° |
| C1 | N | C | H7 | 0.1° | 90.0° |
| C1 | N | C | H8 | 119.8° | 29.9° |
| C1 | N | C | H9 | 120.1° | 149.9° |
| H1 | C1 | C2 | H5 | 0.2° | 0.1° |
| H4 | C3 | C2 | H5 | 0.3° | 0.1° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
