U8K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.31Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| N6 | C1 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.42Å | |
| O8 | C7 | doub | 1.22Å | 1.26Å | |
| C2 | N10 | sing | 1.39Å | 1.34Å | |
| C7 | O9 | sing | 1.35Å | 1.25Å | |
| O13 | S11 | doub | 1.42Å | 1.52Å | |
| N10 | S11 | sing | 1.66Å | 1.74Å | |
| S11 | O12 | doub | 1.42Å | 1.50Å | |
| S11 | C14 | sing | 1.76Å | 1.74Å | |
| C19 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| O9 | H3 | sing | 0.97Å | 0.95Å | |
| N10 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | N6 | 119.6° | 121.1° |
| C5 | C4 | C3 | 115.2° | 119.5° |
| C4 | C5 | H2 | 120.2° | 119.5° |
| C5 | C4 | H5 | 122.4° | 120.2° |
| C5 | N6 | C1 | 126.5° | 121.7° |
| N6 | C5 | H2 | 120.2° | 119.4° |
| C4 | C3 | C2 | 124.5° | 118.4° |
| C4 | C3 | H1 | 117.8° | 120.8° |
| C3 | C4 | H5 | 122.4° | 120.3° |
| N6 | C1 | C2 | 114.4° | 120.4° |
| N6 | C1 | C7 | 120.5° | 119.8° |
| C3 | C2 | C1 | 119.7° | 118.8° |
| C3 | C2 | N10 | 122.3° | 120.6° |
| C2 | C3 | H1 | 117.8° | 120.8° |
| C2 | C1 | C7 | 125.1° | 119.8° |
| C1 | C2 | N10 | 117.9° | 120.6° |
| C1 | C7 | O8 | 119.1° | 120.0° |
| C1 | C7 | O9 | 123.5° | 120.0° |
| O8 | C7 | O9 | 116.5° | 120.0° |
| C2 | N10 | S11 | 116.2° | 120.0° |
| C2 | N10 | H4 | 107.8° | 120.0° |
| C7 | O9 | H3 | 109.5° | 117.1° |
| O13 | S11 | N10 | 115.0° | 106.4° |
| O13 | S11 | O12 | 108.2° | 123.1° |
| O13 | S11 | C14 | 111.5° | 106.4° |
| N10 | S11 | O12 | 101.7° | 106.4° |
| N10 | S11 | C14 | 113.1° | 107.3° |
| S11 | N10 | H4 | 107.8° | 120.0° |
| O12 | S11 | C14 | 106.4° | 106.4° |
| S11 | C14 | C19 | 120.1° | 120.0° |
| S11 | C14 | C15 | 119.0° | 120.0° |
| C14 | C19 | C18 | 121.6° | 120.0° |
| C19 | C14 | C15 | 120.8° | 120.0° |
| C14 | C19 | H6 | 119.2° | 120.0° |
| C19 | C18 | C17 | 116.9° | 120.0° |
| C18 | C19 | H6 | 119.2° | 120.0° |
| C19 | C18 | H7 | 121.5° | 120.0° |
| C14 | C15 | C16 | 118.0° | 120.0° |
| C14 | C15 | H10 | 121.0° | 120.0° |
| C18 | C17 | C16 | 121.7° | 120.1° |
| C17 | C18 | H7 | 121.6° | 120.0° |
| C18 | C17 | H8 | 119.1° | 120.0° |
| C15 | C16 | C17 | 120.9° | 120.0° |
| C15 | C16 | H9 | 119.6° | 120.0° |
| C16 | C15 | H10 | 121.0° | 120.0° |
| C16 | C17 | H8 | 119.1° | 120.0° |
| C17 | C16 | H9 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | N6 | H2 | 180.0° | 179.1° |
| C5 | C4 | C3 | H5 | 180.0° | 179.2° |
| C4 | C5 | N6 | C1 | 2.0° | 0.6° |
| C5 | C4 | C3 | C2 | 0.0° | 0.6° |
| C5 | C4 | C3 | H1 | 180.0° | 179.5° |
| N6 | C5 | C4 | C3 | 0.0° | 0.9° |
| C5 | N6 | C1 | C2 | 3.7° | 0.0° |
| C5 | N6 | C1 | C7 | 175.7° | 179.7° |
| N6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.9° | 0.0° |
| C4 | C3 | C2 | N10 | 179.2° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| N6 | C1 | C2 | C3 | 3.5° | 0.3° |
| N6 | C1 | C2 | C7 | 179.4° | 179.7° |
| N6 | C1 | C7 | O8 | 7.2° | 179.7° |
| N6 | C1 | C2 | N10 | 177.5° | 179.7° |
| N6 | C1 | C7 | O9 | 175.8° | 0.3° |
| C1 | N6 | C5 | H2 | 178.0° | 179.7° |
| C3 | C2 | C1 | N10 | 179.0° | 180.0° |
| C3 | C2 | C1 | C7 | 175.9° | 180.0° |
| C3 | C2 | N10 | S11 | 10.6° | 35.0° |
| C3 | C2 | N10 | H4 | 110.4° | 145.0° |
| C2 | C3 | C4 | H5 | 179.9° | 179.7° |
| C2 | C1 | C7 | O8 | 172.2° | 0.0° |
| C2 | C1 | C7 | O9 | 3.5° | 180.0° |
| C1 | C2 | N10 | S11 | 170.4° | 145.0° |
| C1 | C2 | C3 | H1 | 178.1° | 180.0° |
| C1 | C2 | N10 | H4 | 68.6° | 35.0° |
| C1 | C7 | O8 | O9 | 169.5° | 180.0° |
| C7 | C1 | C2 | N10 | 3.1° | 0.0° |
| C1 | C7 | O9 | H3 | 169.0° | 180.0° |
| O8 | C7 | O9 | H3 | 0.0° | 0.1° |
| C2 | N10 | S11 | O13 | 41.6° | 178.5° |
| C2 | N10 | S11 | H4 | 121.0° | 180.0° |
| C2 | N10 | S11 | O12 | 158.2° | 48.6° |
| C2 | N10 | S11 | C14 | 88.1° | 65.0° |
| N10 | C2 | C3 | H1 | 0.8° | 0.0° |
| O13 | S11 | N10 | O12 | 116.6° | 132.9° |
| O13 | S11 | N10 | C14 | 129.7° | 113.5° |
| O13 | S11 | O12 | C14 | 119.9° | 122.9° |
| O13 | S11 | C14 | C19 | 2.6° | 156.7° |
| O13 | S11 | C14 | C15 | 179.7° | 23.6° |
| O13 | S11 | N10 | H4 | 79.3° | 1.4° |
| N10 | S11 | O12 | C14 | 118.6° | 114.1° |
| N10 | S11 | C14 | C19 | 134.0° | 89.7° |
| N10 | S11 | C14 | C15 | 48.2° | 89.9° |
| O12 | S11 | C14 | C19 | 115.2° | 23.9° |
| O12 | S11 | C14 | C15 | 62.6° | 156.5° |
| O12 | S11 | N10 | H4 | 37.3° | 131.5° |
| S11 | C14 | C19 | C15 | 177.7° | 179.7° |
| S11 | C14 | C19 | C18 | 178.1° | 179.7° |
| S11 | C14 | C15 | C16 | 178.5° | 179.7° |
| C14 | S11 | N10 | H4 | 151.0° | 115.0° |
| S11 | C14 | C19 | H6 | 1.9° | 0.3° |
| S11 | C14 | C15 | H10 | 1.5° | 0.1° |
| C14 | C19 | C18 | H6 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.7° | 0.0° |
| C19 | C14 | C15 | C16 | 0.7° | 0.0° |
| C14 | C19 | C18 | H7 | 179.3° | 179.9° |
| C19 | C14 | C15 | H10 | 179.3° | 179.7° |
| C18 | C19 | C14 | C15 | 0.4° | 0.0° |
| C19 | C18 | C17 | H7 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 1.5° | 0.0° |
| C19 | C18 | C17 | H8 | 178.5° | 179.9° |
| C14 | C15 | C16 | H10 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C19 | H6 | 179.6° | 180.0° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.2° | 0.0° |
| C18 | C17 | C16 | H8 | 180.0° | 180.0° |
| C17 | C18 | C19 | H6 | 179.3° | 180.0° |
| C18 | C17 | C16 | H9 | 178.9° | 180.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | H8 | 178.9° | 179.9° |
| C16 | C17 | C18 | H7 | 178.5° | 180.0° |
| C17 | C16 | C15 | H10 | 180.0° | 179.8° |
| H1 | C3 | C4 | H5 | 0.0° | 0.3° |
| H2 | C5 | C4 | H5 | 0.0° | 0.9° |
| H6 | C19 | C18 | H7 | 0.7° | 0.1° |
| H7 | C18 | C17 | H8 | 1.5° | 0.0° |
| H8 | C17 | C16 | H9 | 1.1° | 0.1° |
| H9 | C16 | C15 | H10 | 0.0° | 0.3° |
