W1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.35Å | 1.32Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | O1 | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.36Å | 1.35Å | Aromatic |
| O1 | C5 | sing | 1.35Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | O | doub | 1.22Å | 1.23Å | |
| C4 | N3 | sing | 1.35Å | 1.37Å | |
| N3 | C3 | sing | 1.40Å | 1.38Å | |
| C3 | N4 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| N4 | N | sing | 1.41Å | 1.33Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.31Å | Aromatic |
| N | N1 | sing | 1.29Å | 1.32Å | Aromatic |
| N | C2 | sing | 1.46Å | 1.46Å | |
| C | C1 | sing | 1.53Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 107.0° | 107.0° |
| C7 | C8 | O1 | 110.7° | 108.8° |
| C8 | C7 | H3 | 126.5° | 126.4° |
| C7 | C8 | H4 | 124.6° | 125.6° |
| C7 | C6 | C5 | 106.8° | 106.7° |
| C7 | C6 | H2 | 126.6° | 126.6° |
| C6 | C7 | H3 | 126.5° | 126.5° |
| C8 | O1 | C5 | 106.0° | 109.4° |
| O1 | C8 | H4 | 124.6° | 125.6° |
| C6 | C5 | O1 | 109.5° | 108.0° |
| C6 | C5 | C4 | 132.4° | 125.9° |
| C5 | C6 | H2 | 126.6° | 126.7° |
| O1 | C5 | C4 | 117.5° | 126.0° |
| C5 | C4 | O | 121.5° | 120.0° |
| C5 | C4 | N3 | 115.0° | 119.9° |
| O | C4 | N3 | 123.6° | 120.0° |
| C4 | N3 | C3 | 128.4° | 119.9° |
| C4 | N3 | H1 | 115.8° | 120.0° |
| N3 | C3 | N4 | 123.7° | 126.2° |
| N3 | C3 | N2 | 123.1° | 126.3° |
| C3 | N3 | H1 | 115.8° | 120.0° |
| N4 | C3 | N2 | 113.1° | 107.5° |
| C3 | N4 | N | 101.0° | 105.9° |
| C3 | N2 | N1 | 105.6° | 109.9° |
| N4 | N | N1 | 114.2° | 107.0° |
| N4 | N | C2 | 123.0° | 126.5° |
| N2 | N1 | N | 106.1° | 109.6° |
| N1 | N | C2 | 122.8° | 126.5° |
| N | C2 | C1 | 111.8° | 109.4° |
| N | C2 | H5 | 108.9° | 109.5° |
| N | C2 | H6 | 108.9° | 109.5° |
| C | C1 | C2 | 110.6° | 109.4° |
| C | C1 | H7 | 109.2° | 109.4° |
| C | C1 | H8 | 109.2° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.4° | 109.5° |
| C1 | C2 | H5 | 108.9° | 109.4° |
| C1 | C2 | H6 | 108.9° | 109.5° |
| C2 | C1 | H7 | 109.2° | 109.4° |
| C2 | C1 | H8 | 109.2° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H9 | C | H10 | 109.4° | 109.5° |
| H9 | C | H11 | 109.4° | 109.4° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H3 | 180.0° | 179.8° |
| C7 | C8 | O1 | H4 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C7 | C8 | O1 | C5 | 0.3° | 0.4° |
| C8 | C7 | C6 | H2 | 179.6° | 180.0° |
| C6 | C7 | C8 | O1 | 0.0° | 0.2° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | O1 | 0.6° | 0.3° |
| C7 | C6 | C5 | C4 | 169.8° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C8 | O1 | C5 | C6 | 0.5° | 0.4° |
| C8 | O1 | C5 | C4 | 171.5° | 179.9° |
| O1 | C8 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | O1 | C4 | 172.0° | 179.7° |
| C6 | C5 | C4 | O | 173.3° | 0.1° |
| C6 | C5 | C4 | N3 | 7.2° | 180.0° |
| C5 | C6 | C7 | H3 | 179.7° | 179.8° |
| O1 | C5 | C4 | O | 16.9° | 179.7° |
| O1 | C5 | C4 | N3 | 162.6° | 0.4° |
| O1 | C5 | C6 | H2 | 179.4° | 179.8° |
| C5 | O1 | C8 | H4 | 179.7° | 179.8° |
| C5 | C4 | O | N3 | 179.5° | 180.0° |
| C5 | C4 | N3 | C3 | 178.7° | 180.0° |
| C5 | C4 | N3 | H1 | 1.3° | 0.0° |
| C4 | C5 | C6 | H2 | 10.2° | 0.1° |
| O | C4 | N3 | C3 | 0.8° | 0.0° |
| O | C4 | N3 | H1 | 179.1° | 180.0° |
| C4 | N3 | C3 | H1 | 180.0° | 180.0° |
| C4 | N3 | C3 | N4 | 35.4° | 180.0° |
| C4 | N3 | C3 | N2 | 148.9° | 0.1° |
| N3 | C3 | N4 | N2 | 176.0° | 179.9° |
| N3 | C3 | N4 | N | 175.0° | 179.9° |
| N3 | C3 | N2 | N1 | 174.4° | 180.0° |
| N4 | C3 | N2 | N1 | 1.6° | 0.1° |
| C3 | N4 | N | N1 | 0.1° | 0.0° |
| C3 | N4 | N | C2 | 178.7° | 180.0° |
| N4 | C3 | N3 | H1 | 144.6° | 0.0° |
| N2 | C3 | N4 | N | 1.1° | 0.0° |
| C3 | N2 | N1 | N | 1.4° | 0.1° |
| N2 | C3 | N3 | H1 | 31.1° | 180.0° |
| N4 | N | N1 | N2 | 0.9° | 0.1° |
| N4 | N | N1 | C2 | 178.6° | 180.0° |
| N4 | N | C2 | C1 | 62.4° | 90.1° |
| N4 | N | C2 | H5 | 58.0° | 150.0° |
| N4 | N | C2 | H6 | 177.3° | 29.9° |
| N2 | N1 | N | C2 | 177.7° | 180.0° |
| N1 | N | C2 | C1 | 119.1° | 90.0° |
| N1 | N | C2 | H5 | 120.5° | 30.0° |
| N1 | N | C2 | H6 | 1.2° | 150.0° |
| N | C2 | C1 | C | 59.3° | 180.0° |
| N | C2 | C1 | H5 | 120.3° | 119.9° |
| N | C2 | C1 | H6 | 120.3° | 120.0° |
| N | C2 | H5 | H6 | 118.9° | 120.0° |
| N | C2 | C1 | H7 | 179.5° | 60.1° |
| N | C2 | C1 | H8 | 60.9° | 60.0° |
| C | C1 | C2 | H7 | 120.2° | 119.9° |
| C | C1 | C2 | H8 | 120.2° | 120.0° |
| C | C1 | C2 | H5 | 179.6° | 60.1° |
| C | C1 | C2 | H6 | 61.1° | 60.0° |
| C | C1 | H7 | H8 | 119.5° | 120.1° |
| C1 | C | H9 | H10 | 120.0° | 120.1° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 119.0° | 120.0° |
| C2 | C1 | H7 | H8 | 119.5° | 120.0° |
| C2 | C1 | C | H9 | 180.0° | 60.1° |
| C2 | C1 | C | H10 | 60.0° | 60.0° |
| C2 | C1 | C | H11 | 60.0° | 180.0° |
| H2 | C6 | C7 | H3 | 0.3° | 0.1° |
| H3 | C7 | C8 | H4 | 0.0° | 0.2° |
| H5 | C2 | C1 | H7 | 60.2° | 180.0° |
| H5 | C2 | C1 | H8 | 59.4° | 60.0° |
| H6 | C2 | C1 | H7 | 59.1° | 60.0° |
| H6 | C2 | C1 | H8 | 178.8° | NaN° |
| H7 | C1 | C | H9 | 59.8° | 180.0° |
| H7 | C1 | C | H10 | 60.2° | 60.0° |
| H7 | C1 | C | H11 | 179.8° | 60.1° |
| H8 | C1 | C | H9 | 59.8° | 60.0° |
| H8 | C1 | C | H10 | 179.8° | 180.0° |
| H8 | C1 | C | H11 | 60.2° | 60.0° |
| H9 | C | H10 | H11 | 120.0° | 119.9° |
