W7U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.40Å | |
| C1 | C3 | sing | 1.54Å | 1.40Å | |
| C1 | O4 | sing | 1.43Å | 1.37Å | |
| N2 | N5 | sing | 1.39Å | 1.34Å | |
| N2 | C6 | sing | 1.46Å | 1.43Å | |
| C3 | C7 | sing | 1.51Å | 1.46Å | |
| N5 | C7 | doub | 1.27Å | 1.37Å | |
| C7 | C8 | sing | 1.51Å | 1.48Å | |
| C8 | S9 | sing | 1.81Å | 1.79Å | |
| S9 | C10 | sing | 1.76Å | 1.68Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.69Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.08Å | 1.08Å | |
| C12 | H25 | sing | 1.08Å | 1.08Å | |
| C13 | H26 | sing | 1.08Å | 1.08Å | |
| C14 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C3 | 106.9° | 103.3° |
| N2 | C1 | O4 | 118.8° | 110.7° |
| C1 | N2 | N5 | 112.0° | 108.7° |
| C1 | N2 | C6 | 123.2° | 125.6° |
| N2 | C1 | H1 | 90.1° | 110.6° |
| C3 | C1 | O4 | 134.3° | 110.7° |
| C1 | C3 | C7 | 104.5° | 103.8° |
| C3 | C1 | H1 | 90.1° | 110.6° |
| C1 | C3 | H2 | 110.7° | 110.6° |
| C1 | C3 | H17 | 110.7° | 110.6° |
| O4 | C1 | H1 | 90.1° | 110.7° |
| C1 | O4 | H18 | 109.5° | 113.9° |
| N5 | N2 | C6 | 124.9° | 125.7° |
| N2 | N5 | C7 | 106.8° | 114.5° |
| N2 | C6 | H19 | 109.5° | 109.4° |
| N2 | C6 | H21 | 109.5° | 109.5° |
| N2 | C6 | H20 | 109.4° | 109.5° |
| C3 | C7 | N5 | 109.7° | 109.8° |
| C3 | C7 | C8 | 126.8° | 125.1° |
| C7 | C3 | H2 | 110.7° | 110.5° |
| C7 | C3 | H17 | 110.7° | 110.6° |
| N5 | C7 | C8 | 123.5° | 125.1° |
| C7 | C8 | S9 | 112.6° | 109.5° |
| C7 | C8 | H22 | 108.7° | 109.5° |
| C7 | C8 | H23 | 108.7° | 109.4° |
| C8 | S9 | C10 | 103.8° | 103.0° |
| S9 | C8 | H22 | 108.7° | 109.5° |
| S9 | C8 | H23 | 108.7° | 109.5° |
| S9 | C10 | C11 | 113.8° | 120.1° |
| S9 | C10 | C12 | 126.3° | 120.1° |
| C11 | C10 | C12 | 119.9° | 119.8° |
| C10 | C11 | C13 | 120.3° | 119.9° |
| C10 | C11 | H24 | 119.9° | 120.0° |
| C10 | C12 | C14 | 120.4° | 119.9° |
| C10 | C12 | H25 | 119.8° | 120.0° |
| C11 | C13 | C15 | 119.2° | 120.1° |
| C13 | C11 | H24 | 119.9° | 120.1° |
| C11 | C13 | H26 | 120.4° | 119.9° |
| C12 | C14 | C15 | 119.2° | 120.1° |
| C14 | C12 | H25 | 119.8° | 120.1° |
| C12 | C14 | H27 | 120.4° | 119.9° |
| C13 | C15 | C14 | 120.9° | 120.1° |
| C13 | C15 | CL16 | 121.3° | 119.9° |
| C15 | C13 | H26 | 120.4° | 120.0° |
| C14 | C15 | CL16 | 117.7° | 119.9° |
| C15 | C14 | H27 | 120.4° | 120.0° |
| H2 | C3 | H17 | 109.5° | 110.6° |
| H19 | C6 | H21 | 109.5° | 109.5° |
| H19 | C6 | H20 | 109.5° | 109.4° |
| H21 | C6 | H20 | 109.5° | 109.5° |
| H22 | C8 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C3 | O4 | 179.7° | 118.5° |
| N2 | C1 | C3 | H1 | 90.1° | 118.4° |
| N2 | C1 | O4 | H1 | 90.1° | 123.1° |
| C1 | N2 | N5 | C6 | 179.8° | 179.9° |
| N2 | C1 | C3 | C7 | 3.0° | 0.1° |
| C1 | N2 | N5 | C7 | 2.6° | 0.0° |
| N2 | C1 | C3 | H2 | 122.2° | 118.6° |
| N2 | C1 | C3 | H17 | 116.2° | 118.6° |
| N2 | C1 | O4 | H18 | 180.0° | 61.4° |
| C1 | N2 | C6 | H19 | 179.8° | 90.0° |
| C1 | N2 | C6 | H21 | 60.2° | 150.1° |
| C1 | N2 | C6 | H20 | 59.8° | 30.0° |
| C3 | C1 | O4 | H1 | 90.2° | 123.0° |
| C3 | C1 | N2 | N5 | 3.6° | 0.0° |
| C3 | C1 | N2 | C6 | 176.6° | 179.9° |
| C1 | C3 | C7 | H2 | 119.2° | 118.6° |
| C1 | C3 | C7 | H17 | 119.2° | 118.6° |
| C1 | C3 | C7 | N5 | 1.6° | 0.1° |
| C1 | C3 | C7 | C8 | 176.8° | 180.0° |
| C1 | C3 | H2 | H17 | 122.3° | 122.9° |
| C3 | C1 | O4 | H18 | 0.3° | 175.3° |
| O4 | C1 | N2 | N5 | 176.2° | 118.5° |
| O4 | C1 | N2 | C6 | 3.6° | 61.6° |
| O4 | C1 | C3 | C7 | 176.8° | 118.5° |
| O4 | C1 | C3 | H2 | 57.5° | 0.1° |
| O4 | C1 | C3 | H17 | 64.0° | 122.9° |
| N2 | N5 | C7 | C3 | 0.6° | 0.1° |
| N2 | N5 | C7 | C8 | 179.0° | 180.0° |
| N5 | N2 | C1 | H1 | 93.7° | 118.4° |
| N5 | N2 | C6 | H19 | 0.0° | 90.1° |
| N5 | N2 | C6 | H21 | 120.0° | 29.9° |
| N5 | N2 | C6 | H20 | 120.0° | 150.0° |
| C6 | N2 | N5 | C7 | 177.6° | 180.0° |
| C6 | N2 | C1 | H1 | 86.5° | 61.5° |
| N2 | C6 | H19 | H21 | 120.0° | 120.0° |
| N2 | C6 | H19 | H20 | 120.0° | 120.0° |
| N2 | C6 | H21 | H20 | 120.0° | 120.0° |
| C3 | C7 | N5 | C8 | 178.5° | 179.9° |
| C3 | C7 | C8 | S9 | 89.7° | 180.0° |
| C7 | C3 | C1 | H1 | 93.1° | 118.5° |
| C7 | C3 | H2 | H17 | 122.3° | 122.8° |
| C3 | C7 | C8 | H22 | 149.8° | 60.0° |
| C3 | C7 | C8 | H23 | 30.7° | 60.0° |
| N5 | C7 | C8 | S9 | 92.1° | 0.0° |
| N5 | C7 | C3 | H2 | 120.8° | 118.6° |
| N5 | C7 | C3 | H17 | 117.7° | 118.6° |
| N5 | C7 | C8 | H22 | 28.4° | 120.1° |
| N5 | C7 | C8 | H23 | 147.5° | 120.0° |
| C7 | C8 | S9 | H22 | 120.5° | 120.0° |
| C7 | C8 | S9 | H23 | 120.5° | 120.0° |
| C7 | C8 | S9 | C10 | 80.7° | 180.0° |
| C8 | C7 | C3 | H2 | 57.6° | 61.4° |
| C8 | C7 | C3 | H17 | 63.9° | 61.4° |
| C7 | C8 | H22 | H23 | 118.6° | 120.0° |
| C8 | S9 | C10 | C11 | 173.5° | 180.0° |
| C8 | S9 | C10 | C12 | 6.4° | 0.3° |
| S9 | C8 | H22 | H23 | 118.6° | 120.0° |
| S9 | C10 | C11 | C12 | 179.9° | 179.7° |
| S9 | C10 | C11 | C13 | 179.7° | 180.0° |
| S9 | C10 | C12 | C14 | 179.5° | 180.0° |
| C10 | S9 | C8 | H22 | 39.8° | 60.0° |
| C10 | S9 | C8 | H23 | 158.9° | 60.0° |
| S9 | C10 | C11 | H24 | 0.3° | 0.1° |
| S9 | C10 | C12 | H25 | 0.5° | 0.0° |
| C10 | C11 | C13 | H24 | 180.0° | 179.9° |
| C11 | C10 | C12 | C14 | 0.7° | 0.3° |
| C10 | C11 | C13 | C15 | 0.4° | 0.0° |
| C11 | C10 | C12 | H25 | 179.3° | 179.7° |
| C10 | C11 | C13 | H26 | 179.6° | 180.0° |
| C12 | C10 | C11 | C13 | 0.4° | 0.3° |
| C10 | C12 | C14 | H25 | 180.0° | 180.0° |
| C10 | C12 | C14 | C15 | 0.1° | 0.0° |
| C12 | C10 | C11 | H24 | 179.6° | 179.8° |
| C10 | C12 | C14 | H27 | 179.9° | 180.0° |
| C11 | C13 | C15 | H26 | 180.0° | 180.0° |
| C11 | C13 | C15 | C14 | 1.0° | 0.3° |
| C11 | C13 | C15 | CL16 | 178.2° | 180.0° |
| C12 | C14 | C15 | C13 | 0.7° | 0.3° |
| C12 | C14 | C15 | H27 | 180.0° | 180.0° |
| C12 | C14 | C15 | CL16 | 178.5° | 179.9° |
| C13 | C15 | C14 | CL16 | 179.2° | 179.7° |
| C15 | C13 | C11 | H24 | 179.6° | 179.9° |
| C13 | C15 | C14 | H27 | 179.3° | 179.7° |
| C15 | C14 | C12 | H25 | 179.9° | 180.0° |
| C14 | C15 | C13 | H26 | 179.0° | 179.7° |
| CL16 | C15 | C13 | H26 | 1.7° | 0.1° |
| CL16 | C15 | C14 | H27 | 1.5° | 0.0° |
| H1 | C1 | C3 | H2 | 147.7° | 123.0° |
| H1 | C1 | C3 | H17 | 26.1° | 0.2° |
| H1 | C1 | O4 | H18 | 89.9° | 61.7° |
| H19 | C6 | H21 | H20 | 120.0° | 120.0° |
| H24 | C11 | C13 | H26 | 0.4° | 0.1° |
| H25 | C12 | C14 | H27 | 0.1° | 0.0° |
