8WW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.39Å | 1.35Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C3 | S1 | sing | 1.81Å | 1.81Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
| C1 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| N2 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N5 | C13 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.75Å | |
| C2 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | N4 | sing | 1.35Å | 1.37Å | Aromatic |
| C11 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| N4 | C12 | doub | 1.30Å | 1.32Å | Aromatic |
| N3 | C12 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 118.3° | 118.9° |
| N1 | C1 | N5 | 118.1° | 118.8° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C3 | C4 | C5 | 114.5° | 109.5° |
| C4 | C3 | S1 | 111.7° | 109.5° |
| C3 | C4 | H4 | 108.2° | 109.4° |
| C3 | C4 | H5 | 108.2° | 109.4° |
| C4 | C3 | H10 | 108.9° | 109.4° |
| C4 | C3 | H11 | 108.9° | 109.5° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C4 | C5 | C10 | 120.7° | 120.0° |
| C5 | C4 | H4 | 108.2° | 109.5° |
| C5 | C4 | H5 | 108.2° | 109.5° |
| C3 | S1 | C2 | 103.2° | 100.0° |
| S1 | C3 | H10 | 108.9° | 109.5° |
| S1 | C3 | H11 | 108.9° | 109.5° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | C10 | 118.7° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| N2 | C1 | N5 | 123.6° | 122.3° |
| C1 | N2 | C2 | 119.6° | 121.0° |
| C1 | N5 | C13 | 117.5° | 120.5° |
| N2 | C2 | S1 | 120.6° | 120.6° |
| N2 | C2 | C11 | 119.5° | 118.6° |
| C5 | C10 | C9 | 120.6° | 120.0° |
| C5 | C10 | H9 | 119.7° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C8 | C7 | H7 | 119.8° | 120.0° |
| C7 | C8 | H8 | 120.1° | 120.0° |
| N5 | C13 | C11 | 120.9° | 118.7° |
| N5 | C13 | N4 | 129.8° | 134.4° |
| S1 | C2 | C11 | 119.9° | 120.7° |
| C2 | C11 | C13 | 118.9° | 118.8° |
| C2 | C11 | N3 | 135.5° | 135.1° |
| C10 | C9 | C8 | 120.1° | 120.0° |
| C9 | C10 | H9 | 119.7° | 120.0° |
| C10 | C9 | H12 | 120.0° | 120.0° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | H12 | 120.0° | 120.0° |
| C11 | C13 | N4 | 109.3° | 106.9° |
| C13 | C11 | N3 | 105.7° | 106.1° |
| C13 | N4 | C12 | 105.4° | 109.8° |
| C11 | N3 | C12 | 107.1° | 107.2° |
| C11 | N3 | H3 | 126.5° | 126.4° |
| N4 | C12 | N3 | 112.6° | 110.1° |
| N4 | C12 | H13 | 123.7° | 125.0° |
| C12 | N3 | H3 | 126.5° | 126.4° |
| N3 | C12 | H13 | 123.7° | 125.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | N5 | 179.3° | 179.9° |
| N1 | C1 | N2 | C2 | 179.8° | 180.0° |
| N1 | C1 | N5 | C13 | 179.4° | 180.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.7° |
| C3 | C4 | C5 | H4 | 120.7° | 120.0° |
| C3 | C4 | C5 | H5 | 120.7° | 120.0° |
| C4 | C3 | S1 | H10 | 120.3° | 119.9° |
| C4 | C3 | S1 | H11 | 120.3° | 120.0° |
| C3 | C4 | C5 | C6 | 81.7° | 89.7° |
| C3 | C4 | C5 | C10 | 98.0° | 90.0° |
| C4 | C3 | S1 | C2 | 167.0° | 180.0° |
| C3 | C4 | H4 | H5 | 117.7° | 120.0° |
| C4 | C3 | H10 | H11 | 119.0° | 119.9° |
| C5 | C4 | C3 | S1 | 54.0° | 180.0° |
| C4 | C5 | C6 | C10 | 179.7° | 179.7° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C10 | C9 | 179.8° | 179.8° |
| C5 | C4 | H4 | H5 | 117.7° | 120.0° |
| C4 | C5 | C6 | H6 | 0.0° | 0.1° |
| C4 | C5 | C10 | H9 | 0.2° | 0.0° |
| C5 | C4 | C3 | H10 | 174.4° | 60.0° |
| C5 | C4 | C3 | H11 | 66.3° | 59.9° |
| C3 | S1 | C2 | N2 | 18.5° | 0.0° |
| C3 | S1 | C2 | C11 | 162.0° | 180.0° |
| S1 | C3 | C4 | H4 | 174.8° | 60.0° |
| S1 | C3 | C4 | H5 | 66.7° | 60.0° |
| S1 | C3 | H10 | H11 | 119.0° | 120.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.5° |
| C6 | C5 | C4 | H4 | 39.1° | 30.3° |
| C6 | C5 | C4 | H5 | 157.6° | 150.3° |
| C5 | C6 | C7 | H7 | 179.8° | 179.9° |
| C6 | C5 | C10 | H9 | 179.9° | 179.7° |
| C7 | C6 | C5 | C10 | 0.2° | 0.3° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| N2 | C1 | N5 | C13 | 1.3° | 0.1° |
| C1 | N2 | C2 | S1 | 180.0° | 180.0° |
| C1 | N2 | C2 | C11 | 0.6° | 0.0° |
| N2 | C1 | N1 | H1 | 0.0° | 0.0° |
| N2 | C1 | N1 | H2 | 120.0° | 179.7° |
| N5 | C1 | N2 | C2 | 0.5° | 0.1° |
| C1 | N5 | C13 | C11 | 1.0° | 0.1° |
| C1 | N5 | C13 | N4 | 178.7° | 179.7° |
| N5 | C1 | N1 | H1 | 179.3° | 179.9° |
| N5 | C1 | N1 | H2 | 60.6° | 0.4° |
| N2 | C2 | S1 | C11 | 179.5° | 180.0° |
| N2 | C2 | C11 | C13 | 0.8° | 0.0° |
| N2 | C2 | C11 | N3 | 179.5° | 180.0° |
| C5 | C10 | C9 | H9 | 180.0° | 179.8° |
| C5 | C10 | C9 | C8 | 0.0° | 0.4° |
| C10 | C5 | C4 | H4 | 141.2° | 150.0° |
| C10 | C5 | C4 | H5 | 22.7° | 30.0° |
| C10 | C5 | C6 | H6 | 179.7° | 179.8° |
| C5 | C10 | C9 | H12 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C7 | C8 | C9 | H12 | 179.9° | 179.9° |
| N5 | C13 | C11 | C2 | 0.0° | 0.0° |
| N5 | C13 | C11 | N4 | 179.8° | 179.7° |
| N5 | C13 | C11 | N3 | 179.8° | 180.0° |
| N5 | C13 | N4 | C12 | 179.9° | 179.9° |
| S1 | C2 | C11 | C13 | 179.7° | 180.0° |
| S1 | C2 | C11 | N3 | 0.0° | 0.0° |
| C2 | S1 | C3 | H10 | 46.7° | 60.0° |
| C2 | S1 | C3 | H11 | 72.7° | 60.0° |
| C2 | C11 | C13 | N3 | 179.8° | 180.0° |
| C2 | C11 | C13 | N4 | 179.8° | 179.7° |
| C2 | C11 | N3 | C12 | 179.7° | 180.0° |
| C2 | C11 | N3 | H3 | 0.3° | 0.2° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | H8 | 179.9° | 179.9° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C11 | C13 | N4 | C12 | 0.1° | 0.5° |
| C13 | C11 | N3 | C12 | 0.6° | 0.0° |
| C13 | C11 | N3 | H3 | 179.4° | 179.8° |
| N4 | C13 | C11 | N3 | 0.4° | 0.3° |
| C13 | N4 | C12 | N3 | 0.2° | 0.4° |
| C13 | N4 | C12 | H13 | 179.8° | 179.6° |
| C11 | N3 | C12 | N4 | 0.5° | 0.3° |
| C11 | N3 | C12 | H3 | 180.0° | 179.8° |
| C11 | N3 | C12 | H13 | 179.5° | 179.8° |
| N4 | C12 | N3 | H13 | 180.0° | 180.0° |
| N4 | C12 | N3 | H3 | 179.5° | 180.0° |
| H3 | N3 | C12 | H13 | 0.5° | 0.0° |
| H4 | C4 | C3 | H10 | 64.9° | 180.0° |
| H4 | C4 | C3 | H11 | 54.4° | 60.0° |
| H5 | C4 | C3 | H10 | 53.6° | 60.0° |
| H5 | C4 | C3 | H11 | 173.0° | 180.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| H8 | C8 | C9 | H12 | 0.1° | 0.0° |
| H9 | C10 | C9 | H12 | 0.0° | 0.1° |
