W3Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C7 | sing | 1.74Å | 1.73Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.41Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C1 | C3 | sing | 1.52Å | 1.52Å | |
| N | C2 | sing | 1.35Å | 1.35Å | |
| C2 | O | doub | 1.22Å | 1.20Å | |
| C2 | N1 | sing | 1.34Å | 1.38Å | |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| 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) |
| CL | C7 | C6 | 119.2° | 120.0° |
| CL | C7 | C8 | 119.4° | 119.9° |
| C7 | C6 | C5 | 119.3° | 120.1° |
| C6 | C7 | C8 | 121.4° | 120.1° |
| C7 | C6 | H3 | 120.3° | 119.9° |
| C6 | C5 | C4 | 120.4° | 119.9° |
| C6 | C5 | H2 | 119.8° | 120.0° |
| C5 | C6 | H3 | 120.4° | 120.0° |
| C7 | C8 | C9 | 119.1° | 120.1° |
| C7 | C8 | H4 | 120.4° | 120.0° |
| C5 | C4 | C9 | 119.6° | 119.9° |
| C5 | C4 | N | 120.1° | 120.0° |
| C4 | C5 | H2 | 119.8° | 120.1° |
| C8 | C9 | C4 | 120.2° | 119.9° |
| C9 | C8 | H4 | 120.5° | 119.9° |
| C8 | C9 | H5 | 119.9° | 120.1° |
| C9 | C4 | N | 120.1° | 120.1° |
| C4 | C9 | H5 | 119.9° | 120.0° |
| C4 | N | C1 | 124.1° | 126.7° |
| C4 | N | C2 | 124.1° | 126.7° |
| C | C1 | N | 113.4° | 110.6° |
| C | C1 | C3 | 112.2° | 110.6° |
| C | C1 | H6 | 109.6° | 110.7° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.4° | 109.5° |
| C1 | C | H9 | 109.5° | 109.4° |
| N | C1 | C3 | 101.4° | 103.6° |
| C1 | N | C2 | 111.7° | 106.6° |
| N | C1 | H6 | 110.4° | 110.6° |
| C1 | C3 | O1 | 127.6° | 127.1° |
| C1 | C3 | N1 | 106.7° | 105.7° |
| C3 | C1 | H6 | 109.6° | 110.6° |
| N | C2 | O | 125.3° | 123.8° |
| N | C2 | N1 | 107.6° | 112.4° |
| O | C2 | N1 | 127.1° | 123.8° |
| C2 | N1 | C3 | 112.5° | 111.7° |
| C2 | N1 | H1 | 123.8° | 124.1° |
| O1 | C3 | N1 | 125.7° | 127.2° |
| C3 | N1 | H1 | 123.7° | 124.2° |
| H7 | C | H8 | 109.5° | 109.5° |
| 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) |
| CL | C7 | C6 | C8 | 177.8° | 180.0° |
| CL | C7 | C6 | C5 | 178.1° | 180.0° |
| CL | C7 | C8 | C9 | 176.6° | 180.0° |
| CL | C7 | C6 | H3 | 1.9° | 0.0° |
| CL | C7 | C8 | H4 | 3.4° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 1.1° | 0.0° |
| C6 | C7 | C8 | C9 | 1.2° | 0.0° |
| C7 | C6 | C5 | H2 | 178.9° | 180.0° |
| C6 | C7 | C8 | H4 | 178.8° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.3° | 0.0° |
| C6 | C5 | C4 | N | 175.4° | 179.8° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 1.9° | 0.0° |
| C8 | C7 | C6 | H3 | 179.7° | 179.9° |
| C7 | C8 | C9 | H5 | 178.1° | 179.7° |
| C5 | C4 | C9 | C8 | 1.2° | 0.0° |
| C5 | C4 | C9 | N | 175.1° | 179.8° |
| C5 | C4 | N | C1 | 56.4° | 0.3° |
| C5 | C4 | N | C2 | 121.4° | 179.7° |
| C4 | C5 | C6 | H3 | 179.0° | 180.0° |
| C5 | C4 | C9 | H5 | 178.8° | 179.7° |
| C8 | C9 | C4 | H5 | 180.0° | 179.7° |
| C8 | C9 | C4 | N | 173.9° | 179.8° |
| C9 | C4 | N | C1 | 128.5° | 179.9° |
| C9 | C4 | N | C2 | 53.7° | 0.1° |
| C9 | C4 | C5 | H2 | 179.7° | 180.0° |
| C4 | C9 | C8 | H4 | 178.0° | 179.9° |
| C4 | N | C1 | C | 59.5° | 61.5° |
| C4 | N | C1 | C2 | 178.1° | 180.0° |
| C4 | N | C1 | C3 | 180.0° | 180.0° |
| C4 | N | C2 | O | 3.4° | 0.1° |
| C4 | N | C2 | N1 | 179.5° | 179.9° |
| N | C4 | C5 | H2 | 4.5° | 0.2° |
| N | C4 | C9 | H5 | 6.1° | 0.1° |
| C4 | N | C1 | H6 | 63.9° | 61.5° |
| C | C1 | N | C3 | 120.5° | 118.5° |
| C | C1 | N | H6 | 123.4° | 123.0° |
| C | C1 | C3 | H6 | 122.0° | 123.0° |
| C | C1 | N | C2 | 122.5° | 118.5° |
| C | C1 | C3 | O1 | 59.9° | 61.3° |
| C | C1 | C3 | N1 | 122.2° | 118.6° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 119.9° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| N | C1 | C3 | H6 | 116.7° | 118.5° |
| C1 | N | C2 | O | 174.7° | 179.9° |
| C1 | N | C2 | N1 | 2.4° | 0.1° |
| N | C1 | C3 | O1 | 178.8° | 179.9° |
| N | C1 | C3 | N1 | 0.8° | 0.1° |
| N | C1 | C | H7 | 180.0° | 60.0° |
| N | C1 | C | H8 | 60.0° | 180.0° |
| N | C1 | C | H9 | 60.0° | 60.0° |
| C3 | C1 | N | C2 | 2.0° | 0.0° |
| C1 | C3 | N1 | C2 | 0.6° | 0.2° |
| C1 | C3 | O1 | N1 | 177.6° | 180.0° |
| C1 | C3 | N1 | H1 | 179.4° | 180.0° |
| C3 | C1 | C | H7 | 65.8° | 54.2° |
| C3 | C1 | C | H8 | 174.2° | 65.9° |
| C3 | C1 | C | H9 | 54.2° | 174.2° |
| N | C2 | O | N1 | 176.5° | 180.0° |
| N | C2 | N1 | C3 | 1.9° | 0.2° |
| N | C2 | N1 | H1 | 178.1° | 179.9° |
| C2 | N | C1 | H6 | 114.1° | 118.5° |
| O | C2 | N1 | C3 | 175.1° | 179.8° |
| O | C2 | N1 | H1 | 4.9° | 0.0° |
| C2 | N1 | C3 | O1 | 177.4° | 179.8° |
| C2 | N1 | C3 | H1 | 180.0° | 179.8° |
| O1 | C3 | N1 | H1 | 2.6° | 0.0° |
| O1 | C3 | C1 | H6 | 62.1° | 61.6° |
| N1 | C3 | C1 | H6 | 115.9° | 118.4° |
| H2 | C5 | C6 | H3 | 1.1° | 0.0° |
| H4 | C8 | C9 | H5 | 1.9° | 0.3° |
| H6 | C1 | C | H7 | 56.2° | 177.1° |
| H6 | C1 | C | H8 | 63.8° | 57.0° |
| H6 | C1 | C | H9 | 176.2° | 62.9° |
| H7 | C | H8 | H9 | 120.0° | 120.1° |
