W4U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.54Å | 1.55Å | |
| C6 | C7 | sing | 1.55Å | 1.51Å | |
| C5 | C4 | sing | 1.54Å | 1.54Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| CL13 | C12 | sing | 1.74Å | 1.74Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C4 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| O3 | C2 | doub | 1.21Å | 1.26Å | |
| C7 | C8 | sing | 1.55Å | 1.52Å | |
| C4 | C2 | sing | 1.51Å | 1.56Å | |
| C4 | C8 | sing | 1.54Å | 1.54Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | O1 | sing | 1.34Å | 1.24Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| C10 | H24 | sing | 1.08Å | 1.08Å | |
| C11 | H25 | sing | 1.08Å | 1.08Å | |
| C14 | H26 | sing | 1.08Å | 1.08Å | |
| C15 | H27 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 106.2° | 104.2° |
| C6 | C5 | C4 | 106.1° | 106.6° |
| C6 | C5 | H16 | 110.3° | 110.0° |
| C6 | C5 | H17 | 110.3° | 110.0° |
| C5 | C6 | H19 | 110.3° | 110.5° |
| C5 | C6 | H18 | 110.3° | 110.5° |
| C6 | C7 | C8 | 104.5° | 102.8° |
| C7 | C6 | H19 | 110.3° | 110.5° |
| C7 | C6 | H18 | 110.3° | 110.5° |
| C6 | C7 | H21 | 110.7° | 110.8° |
| C6 | C7 | H20 | 110.7° | 110.8° |
| C5 | C4 | C9 | 113.5° | 110.0° |
| C5 | C4 | C2 | 111.0° | 110.0° |
| C5 | C4 | C8 | 101.0° | 106.6° |
| C4 | C5 | H16 | 110.3° | 110.1° |
| C4 | C5 | H17 | 110.3° | 110.0° |
| C15 | C14 | C12 | 119.8° | 120.0° |
| C14 | C15 | C9 | 120.7° | 120.0° |
| C15 | C14 | H26 | 120.1° | 120.0° |
| C14 | C15 | H27 | 119.6° | 120.0° |
| C14 | C12 | CL13 | 119.5° | 120.0° |
| C14 | C12 | C11 | 121.0° | 120.0° |
| C12 | C14 | H26 | 120.1° | 120.0° |
| C15 | C9 | C4 | 118.9° | 119.9° |
| C15 | C9 | C10 | 118.5° | 120.0° |
| C9 | C15 | H27 | 119.7° | 120.0° |
| CL13 | C12 | C11 | 119.6° | 120.0° |
| C12 | C11 | C10 | 119.4° | 120.0° |
| C12 | C11 | H25 | 120.3° | 120.0° |
| C4 | C9 | C10 | 122.5° | 120.0° |
| C9 | C4 | C2 | 107.4° | 110.0° |
| C9 | C4 | C8 | 115.9° | 110.1° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H24 | 119.7° | 120.0° |
| O3 | C2 | C4 | 119.9° | 120.0° |
| O3 | C2 | O1 | 125.4° | 120.0° |
| C7 | C8 | C4 | 103.5° | 104.2° |
| C8 | C7 | H21 | 110.7° | 110.7° |
| C8 | C7 | H20 | 110.7° | 110.7° |
| C7 | C8 | H22 | 110.9° | 110.5° |
| C7 | C8 | H23 | 111.0° | 110.5° |
| C2 | C4 | C8 | 107.8° | 110.0° |
| C4 | C2 | O1 | 114.8° | 120.0° |
| C4 | C8 | H22 | 110.9° | 110.4° |
| C4 | C8 | H23 | 110.9° | 110.6° |
| C11 | C10 | H24 | 119.7° | 120.0° |
| C10 | C11 | H25 | 120.3° | 120.0° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| H16 | C5 | H17 | 109.4° | 110.0° |
| H19 | C6 | H18 | 109.5° | 110.6° |
| H21 | C7 | H20 | 109.5° | 110.8° |
| H22 | C8 | H23 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H19 | 119.5° | 118.7° |
| C5 | C6 | C7 | H18 | 119.5° | 118.7° |
| C6 | C5 | C4 | H16 | 119.5° | 119.3° |
| C6 | C5 | C4 | H17 | 119.5° | 119.3° |
| C6 | C5 | C4 | C9 | 94.8° | 119.4° |
| C5 | C6 | C7 | C8 | 20.2° | 37.9° |
| C6 | C5 | C4 | C2 | 144.1° | 119.3° |
| C6 | C5 | C4 | C8 | 29.9° | 0.0° |
| C6 | C5 | H16 | H17 | 121.6° | 121.4° |
| C5 | C6 | H19 | H18 | 121.5° | 122.7° |
| C5 | C6 | C7 | H21 | 99.0° | 156.2° |
| C5 | C6 | C7 | H20 | 139.4° | 80.4° |
| C7 | C6 | C5 | C4 | 6.6° | 23.6° |
| C6 | C7 | C8 | H21 | 119.2° | 118.3° |
| C6 | C7 | C8 | H20 | 119.2° | 118.3° |
| C6 | C7 | C8 | C4 | 39.6° | 37.9° |
| C7 | C6 | C5 | H16 | 112.9° | 95.7° |
| C7 | C6 | C5 | H17 | 126.0° | 142.9° |
| C7 | C6 | H19 | H18 | 121.5° | 122.6° |
| C6 | C7 | H21 | H20 | 122.3° | 123.4° |
| C6 | C7 | C8 | H22 | 158.6° | 80.7° |
| C6 | C7 | C8 | H23 | 79.5° | 156.7° |
| C5 | C4 | C9 | C15 | 63.5° | 66.2° |
| C5 | C4 | C9 | C2 | 123.1° | 121.4° |
| C5 | C4 | C9 | C8 | 116.3° | 117.2° |
| C5 | C4 | C9 | C10 | 117.8° | 114.4° |
| C5 | C4 | C2 | O3 | 25.2° | 0.3° |
| C5 | C4 | C8 | C7 | 42.7° | 23.6° |
| C5 | C4 | C2 | C8 | 109.8° | 117.1° |
| C5 | C4 | C2 | O1 | 155.0° | 180.0° |
| C4 | C5 | H16 | H17 | 121.5° | 121.4° |
| C4 | C5 | C6 | H19 | 112.9° | 95.0° |
| C4 | C5 | C6 | H18 | 126.0° | 142.3° |
| C5 | C4 | C8 | H22 | 161.7° | 95.1° |
| C5 | C4 | C8 | H23 | 76.4° | 142.3° |
| C15 | C14 | C12 | H26 | 180.0° | 179.7° |
| C14 | C15 | C9 | H27 | 180.0° | 179.7° |
| C15 | C14 | C12 | CL13 | 179.5° | 180.0° |
| C15 | C14 | C12 | C11 | 0.2° | 0.1° |
| C14 | C15 | C9 | C4 | 179.2° | 180.0° |
| C14 | C15 | C9 | C10 | 0.4° | 0.6° |
| C12 | C14 | C15 | C9 | 0.3° | 0.3° |
| C14 | C12 | CL13 | C11 | 179.7° | 179.9° |
| C14 | C12 | C11 | C10 | 0.5° | 0.1° |
| C14 | C12 | C11 | H25 | 179.5° | 180.0° |
| C12 | C14 | C15 | H27 | 179.7° | 179.9° |
| C15 | C9 | C4 | C10 | 178.8° | 179.5° |
| C15 | C9 | C4 | C2 | 59.7° | 172.5° |
| C15 | C9 | C4 | C8 | 179.8° | 51.0° |
| C15 | C9 | C10 | C11 | 1.0° | 0.6° |
| C15 | C9 | C10 | H24 | 179.0° | 179.7° |
| C9 | C15 | C14 | H26 | 179.7° | 180.0° |
| CL13 | C12 | C11 | C10 | 179.8° | 180.0° |
| CL13 | C12 | C11 | H25 | 0.2° | 0.1° |
| CL13 | C12 | C14 | H26 | 0.5° | 0.3° |
| C12 | C11 | C10 | C9 | 1.1° | 0.3° |
| C12 | C11 | C10 | H25 | 180.0° | 179.9° |
| C12 | C11 | C10 | H24 | 178.9° | 180.0° |
| C11 | C12 | C14 | H26 | 179.8° | 179.8° |
| C9 | C4 | C2 | O3 | 99.5° | 121.6° |
| C9 | C4 | C8 | C7 | 80.5° | 142.9° |
| C9 | C4 | C2 | C8 | 125.5° | 121.5° |
| C4 | C9 | C10 | C11 | 179.8° | 180.0° |
| C9 | C4 | C2 | O1 | 80.3° | 58.6° |
| C9 | C4 | C5 | H16 | 145.7° | 121.3° |
| C9 | C4 | C5 | H17 | 24.7° | 0.0° |
| C9 | C4 | C8 | H22 | 38.5° | 24.2° |
| C9 | C4 | C8 | H23 | 160.4° | 98.4° |
| C4 | C9 | C10 | H24 | 0.2° | 0.3° |
| C4 | C9 | C15 | H27 | 0.8° | 0.3° |
| C10 | C9 | C4 | C2 | 119.1° | 7.0° |
| C10 | C9 | C4 | C8 | 1.4° | 128.4° |
| C9 | C10 | C11 | H24 | 180.0° | 179.7° |
| C9 | C10 | C11 | H25 | 178.9° | 179.8° |
| C10 | C9 | C15 | H27 | 179.7° | 179.7° |
| O3 | C2 | C4 | O1 | 179.8° | 179.7° |
| O3 | C2 | C4 | C8 | 135.0° | 116.9° |
| O3 | C2 | O1 | H1 | 0.0° | 0.0° |
| C7 | C8 | C4 | C2 | 159.2° | 95.7° |
| C7 | C8 | C4 | H22 | 119.0° | 118.7° |
| C7 | C8 | C4 | H23 | 119.1° | 118.8° |
| C8 | C7 | C6 | H19 | 139.7° | 80.7° |
| C8 | C7 | C6 | H18 | 99.3° | 156.6° |
| C8 | C7 | H21 | H20 | 122.3° | 123.3° |
| C7 | C8 | H22 | H23 | 122.8° | 122.6° |
| C2 | C4 | C5 | H16 | 24.6° | 0.0° |
| C2 | C4 | C5 | H17 | 96.4° | 121.4° |
| C2 | C4 | C8 | H22 | 81.8° | 145.6° |
| C2 | C4 | C8 | H23 | 40.1° | 23.1° |
| C4 | C2 | O1 | H1 | 179.8° | 179.7° |
| C8 | C4 | C2 | O1 | 45.2° | 62.9° |
| C8 | C4 | C5 | H16 | 89.6° | 119.3° |
| C8 | C4 | C5 | H17 | 149.4° | 119.3° |
| C4 | C8 | C7 | H21 | 79.6° | 156.2° |
| C4 | C8 | C7 | H20 | 158.7° | 80.4° |
| C4 | C8 | H22 | H23 | 122.8° | 122.6° |
| H16 | C5 | C6 | H19 | 127.6° | 145.6° |
| H16 | C5 | C6 | H18 | 6.6° | 22.9° |
| H17 | C5 | C6 | H19 | 6.6° | 24.3° |
| H17 | C5 | C6 | H18 | 114.5° | 98.4° |
| H19 | C6 | C7 | H21 | 20.4° | 37.6° |
| H19 | C6 | C7 | H20 | 101.1° | 161.0° |
| H18 | C6 | C7 | H21 | 141.5° | 85.1° |
| H18 | C6 | C7 | H20 | 19.9° | 38.3° |
| H21 | C7 | C8 | H22 | 39.4° | 37.6° |
| H21 | C7 | C8 | H23 | 161.3° | 85.0° |
| H20 | C7 | C8 | H22 | 82.2° | 161.0° |
| H20 | C7 | C8 | H23 | 39.7° | 38.4° |
| H24 | C10 | C11 | H25 | 1.1° | 0.1° |
| H26 | C14 | C15 | H27 | 0.3° | 0.3° |
