W7U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | N2 | sing | 1.35Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.46Å | Aromatic |
| C6 | N2 | sing | 1.47Å | 1.43Å | |
| N2 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| C7 | N5 | doub | 1.31Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.48Å | |
| C8 | S9 | sing | 1.81Å | 1.79Å | |
| S9 | C10 | sing | 1.76Å | 1.68Å | |
| C12 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.69Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| O4 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C1 | C3 | 134.3° | 126.2° |
| O4 | C1 | N2 | 118.8° | 126.2° |
| C1 | O4 | H2 | 109.5° | 114.0° |
| C3 | C1 | N2 | 106.9° | 107.6° |
| C1 | C3 | C7 | 104.5° | 107.9° |
| C1 | C3 | H1 | 127.7° | 126.1° |
| C1 | N2 | C6 | 123.2° | 126.0° |
| C1 | N2 | N5 | 112.0° | 107.9° |
| C3 | C7 | N5 | 109.7° | 108.3° |
| C3 | C7 | C8 | 126.8° | 125.9° |
| C7 | C3 | H1 | 127.7° | 126.1° |
| C6 | N2 | N5 | 124.9° | 126.1° |
| N2 | C6 | H3 | 109.5° | 109.4° |
| N2 | C6 | H4 | 109.5° | 109.4° |
| N2 | C6 | H5 | 109.4° | 109.5° |
| N2 | N5 | C7 | 106.8° | 108.4° |
| N5 | C7 | C8 | 123.5° | 125.8° |
| C7 | C8 | S9 | 112.6° | 109.5° |
| C7 | C8 | H6 | 108.7° | 109.4° |
| C7 | C8 | H7 | 108.7° | 109.4° |
| C8 | S9 | C10 | 103.8° | 103.0° |
| S9 | C8 | H6 | 108.7° | 109.5° |
| S9 | C8 | H7 | 108.7° | 109.5° |
| S9 | C10 | C12 | 126.3° | 120.1° |
| S9 | C10 | C11 | 113.8° | 120.0° |
| C10 | C12 | C14 | 120.4° | 119.9° |
| C12 | C10 | C11 | 119.9° | 119.9° |
| C10 | C12 | H9 | 119.8° | 120.1° |
| C12 | C14 | C15 | 119.2° | 120.1° |
| C14 | C12 | H9 | 119.8° | 120.0° |
| C12 | C14 | H11 | 120.4° | 120.0° |
| C10 | C11 | C13 | 120.3° | 119.9° |
| C10 | C11 | H8 | 119.9° | 120.1° |
| C14 | C15 | C13 | 120.9° | 120.1° |
| C14 | C15 | CL16 | 117.7° | 119.9° |
| C15 | C14 | H11 | 120.4° | 119.9° |
| C11 | C13 | C15 | 119.2° | 120.1° |
| C13 | C11 | H8 | 119.9° | 120.0° |
| C11 | C13 | H10 | 120.4° | 120.0° |
| C13 | C15 | CL16 | 121.3° | 120.0° |
| C15 | C13 | H10 | 120.4° | 120.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C1 | C3 | N2 | 179.7° | 179.6° |
| O4 | C1 | C3 | C7 | 176.8° | 179.7° |
| O4 | C1 | N2 | C6 | 3.6° | 0.4° |
| O4 | C1 | N2 | N5 | 176.2° | 179.7° |
| O4 | C1 | C3 | H1 | 3.2° | 0.4° |
| C1 | C3 | C7 | H1 | 180.0° | 179.9° |
| C3 | C1 | N2 | C6 | 176.6° | 180.0° |
| C3 | C1 | N2 | N5 | 3.6° | 0.1° |
| C1 | C3 | C7 | N5 | 1.6° | 0.1° |
| C1 | C3 | C7 | C8 | 176.8° | 180.0° |
| C3 | C1 | O4 | H2 | 180.0° | 89.9° |
| N2 | C1 | C3 | C7 | 3.0° | 0.1° |
| C1 | N2 | C6 | N5 | 179.7° | 179.9° |
| C1 | N2 | N5 | C7 | 2.6° | 0.0° |
| N2 | C1 | C3 | H1 | 177.0° | 180.0° |
| C1 | N2 | C6 | H3 | 179.8° | 90.1° |
| C1 | N2 | C6 | H4 | 60.2° | 149.9° |
| C1 | N2 | C6 | H5 | 59.8° | 29.9° |
| N2 | C1 | O4 | H2 | 0.3° | 89.6° |
| C3 | C7 | N5 | N2 | 0.6° | 0.0° |
| C3 | C7 | N5 | C8 | 178.5° | 180.0° |
| C3 | C7 | C8 | S9 | 89.7° | 90.0° |
| C3 | C7 | C8 | H6 | 149.8° | 150.0° |
| C3 | C7 | C8 | H7 | 30.7° | 30.0° |
| C6 | N2 | N5 | C7 | 177.6° | 179.9° |
| N2 | C6 | H3 | H4 | 120.0° | 120.0° |
| N2 | C6 | H3 | H5 | 120.0° | 120.0° |
| N2 | C6 | H4 | H5 | 120.0° | 120.0° |
| N2 | N5 | C7 | C8 | 179.0° | 180.0° |
| N5 | N2 | C6 | H3 | 0.0° | 90.0° |
| N5 | N2 | C6 | H4 | 120.0° | 30.0° |
| N5 | N2 | C6 | H5 | 120.0° | 149.9° |
| N5 | C7 | C8 | S9 | 92.1° | 90.0° |
| N5 | C7 | C3 | H1 | 178.5° | 180.0° |
| N5 | C7 | C8 | H6 | 28.4° | 30.0° |
| N5 | C7 | C8 | H7 | 147.5° | 150.0° |
| C7 | C8 | S9 | H6 | 120.5° | 120.0° |
| C7 | C8 | S9 | H7 | 120.5° | 120.0° |
| C7 | C8 | S9 | C10 | 80.7° | 180.0° |
| C8 | C7 | C3 | H1 | 3.1° | 0.1° |
| C7 | C8 | H6 | H7 | 118.6° | 119.9° |
| C8 | S9 | C10 | C12 | 6.4° | 0.3° |
| C8 | S9 | C10 | C11 | 173.5° | 180.0° |
| S9 | C8 | H6 | H7 | 118.6° | 120.1° |
| S9 | C10 | C12 | C11 | 179.8° | 179.7° |
| S9 | C10 | C12 | C14 | 179.5° | 179.9° |
| S9 | C10 | C11 | C13 | 179.7° | 180.0° |
| C10 | S9 | C8 | H6 | 39.8° | 60.0° |
| C10 | S9 | C8 | H7 | 158.9° | 60.0° |
| S9 | C10 | C11 | H8 | 0.3° | 0.0° |
| S9 | C10 | C12 | H9 | 0.5° | 0.0° |
| C10 | C12 | C14 | H9 | 180.0° | 180.0° |
| C10 | C12 | C14 | C15 | 0.1° | 0.1° |
| C12 | C10 | C11 | C13 | 0.4° | 0.2° |
| C12 | C10 | C11 | H8 | 179.6° | 179.7° |
| C10 | C12 | C14 | H11 | 179.9° | 180.0° |
| C14 | C12 | C10 | C11 | 0.7° | 0.2° |
| C12 | C14 | C15 | H11 | 180.0° | 179.9° |
| C12 | C14 | C15 | C13 | 0.7° | 0.4° |
| C12 | C14 | C15 | CL16 | 178.5° | 180.0° |
| C10 | C11 | C13 | H8 | 180.0° | 180.0° |
| C10 | C11 | C13 | C15 | 0.4° | 0.0° |
| C11 | C10 | C12 | H9 | 179.3° | 179.7° |
| C10 | C11 | C13 | H10 | 179.6° | 180.0° |
| C14 | C15 | C13 | C11 | 1.0° | 0.3° |
| C14 | C15 | C13 | CL16 | 179.2° | 179.7° |
| C15 | C14 | C12 | H9 | 179.9° | 180.0° |
| C14 | C15 | C13 | H10 | 179.0° | 179.7° |
| C11 | C13 | C15 | H10 | 180.0° | 180.0° |
| C11 | C13 | C15 | CL16 | 178.2° | 180.0° |
| C15 | C13 | C11 | H8 | 179.6° | 180.0° |
| C13 | C15 | C14 | H11 | 179.3° | 179.7° |
| CL16 | C15 | C13 | H10 | 1.7° | 0.0° |
| CL16 | C15 | C14 | H11 | 1.5° | 0.0° |
| H3 | C6 | H4 | H5 | 120.0° | 120.0° |
| H8 | C11 | C13 | H10 | 0.4° | 0.0° |
| H9 | C12 | C14 | H11 | 0.1° | 0.0° |
