WJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| N | C2 | sing | 1.35Å | 1.39Å | |
| C3 | N | sing | 1.40Å | 1.44Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 114.8° | 114.0° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H | 109.5° | 109.5° |
| O | C1 | C2 | 106.9° | 109.4° |
| O | C1 | H3 | 110.1° | 109.5° |
| O | C1 | H4 | 110.1° | 109.5° |
| C1 | C2 | O1 | 118.2° | 120.0° |
| C1 | C2 | N | 117.3° | 120.0° |
| C2 | C1 | H3 | 110.1° | 109.4° |
| C2 | C1 | H4 | 110.1° | 109.4° |
| O1 | C2 | N | 124.5° | 120.0° |
| C2 | N | C3 | 126.9° | 120.0° |
| C2 | N | H5 | 116.6° | 120.0° |
| N | C3 | C4 | 116.7° | 120.1° |
| N | C3 | C8 | 122.9° | 120.1° |
| C3 | N | H5 | 116.5° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C4 | C3 | C8 | 120.4° | 119.8° |
| C3 | C4 | H6 | 120.3° | 120.0° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C5 | C4 | H6 | 120.3° | 120.0° |
| C4 | C5 | H7 | 119.7° | 120.0° |
| C5 | C6 | C7 | 119.8° | 120.1° |
| C6 | C5 | H7 | 119.7° | 120.0° |
| C5 | C6 | H8 | 120.1° | 119.9° |
| C6 | C7 | C8 | 120.3° | 120.1° |
| C7 | C6 | H8 | 120.1° | 120.0° |
| C6 | C7 | H9 | 119.9° | 119.9° |
| C7 | C8 | C3 | 119.7° | 119.9° |
| C8 | C7 | H9 | 119.9° | 119.9° |
| C7 | C8 | H10 | 120.2° | 120.1° |
| C3 | C8 | H10 | 120.2° | 120.0° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H | 109.4° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 173.5° | 180.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H | 120.0° | 120.0° |
| O | C | H1 | H | 120.0° | 120.0° |
| C | O | C1 | H3 | 53.9° | 60.1° |
| C | O | C1 | H4 | 66.9° | 60.0° |
| O | C1 | C2 | H3 | 119.6° | 120.0° |
| O | C1 | C2 | H4 | 119.6° | 120.0° |
| O | C1 | C2 | O1 | 159.3° | 0.0° |
| O | C1 | C2 | N | 21.0° | 180.0° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 180.0° |
| C1 | O | C | H | 60.0° | 60.0° |
| O | C1 | H3 | H4 | 121.2° | 120.1° |
| C1 | C2 | O1 | N | 179.7° | 180.0° |
| C1 | C2 | N | C3 | 178.8° | 174.7° |
| C1 | C2 | N | H5 | 1.2° | 5.3° |
| C2 | C1 | H3 | H4 | 121.2° | 120.0° |
| O1 | C2 | N | C3 | 1.5° | 5.2° |
| O1 | C2 | N | H5 | 178.5° | 174.8° |
| O1 | C2 | C1 | H3 | 39.7° | 120.0° |
| O1 | C2 | C1 | H4 | 81.1° | 120.0° |
| C2 | N | C3 | H5 | 180.0° | 180.0° |
| C2 | N | C3 | C4 | 134.6° | 33.7° |
| C2 | N | C3 | C8 | 42.4° | 146.9° |
| N | C2 | C1 | H3 | 140.6° | 60.0° |
| N | C2 | C1 | H4 | 98.6° | 60.0° |
| N | C3 | C4 | C8 | 177.0° | 179.5° |
| N | C3 | C4 | C5 | 175.4° | 180.0° |
| N | C3 | C8 | C7 | 175.2° | 180.0° |
| N | C3 | C4 | H6 | 4.5° | 0.3° |
| N | C3 | C8 | H10 | 4.8° | 0.2° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C3 | C8 | C7 | 1.7° | 0.6° |
| C3 | C4 | C5 | H7 | 179.7° | 179.8° |
| C4 | C3 | C8 | H10 | 178.3° | 179.7° |
| C4 | C3 | N | H5 | 45.4° | 146.3° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C5 | C4 | C3 | C8 | 1.6° | 0.6° |
| C4 | C5 | C6 | H8 | 179.1° | 179.9° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | C5 | C4 | H6 | 179.8° | 180.0° |
| C5 | C6 | C7 | H9 | 179.1° | 180.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.5° | 0.3° |
| C7 | C6 | C5 | H7 | 179.1° | 180.0° |
| C6 | C7 | C8 | H10 | 179.6° | 180.0° |
| C7 | C8 | C3 | H10 | 180.0° | 179.7° |
| C8 | C7 | C6 | H8 | 179.2° | 179.9° |
| C8 | C3 | C4 | H6 | 178.4° | 179.8° |
| C3 | C8 | C7 | H9 | 179.6° | 179.8° |
| C8 | C3 | N | H5 | 137.6° | 33.2° |
| H6 | C4 | C5 | H7 | 0.2° | 0.1° |
| H7 | C5 | C6 | H8 | 0.9° | 0.0° |
| H8 | C6 | C7 | H9 | 0.9° | 0.1° |
| H9 | C7 | C8 | H10 | 0.4° | 0.0° |
| H2 | C | H1 | H | 119.9° | 120.0° |
