XU8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| N1 | C12 | sing | 1.47Å | 1.45Å | |
| N1 | C11 | sing | 1.35Å | 1.45Å | |
| O1 | C11 | doub | 1.21Å | 1.19Å | |
| S1 | C10 | sing | 1.81Å | 1.81Å | |
| S1 | C9 | sing | 1.81Å | 1.82Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.51Å | 1.53Å | |
| N2 | N3 | sing | 1.29Å | 1.38Å | Aromatic |
| N2 | C15 | sing | 1.46Å | 1.45Å | |
| N2 | C14 | sing | 1.35Å | 1.39Å | Aromatic |
| O2 | C16 | doub | 1.21Å | 1.26Å | |
| N3 | N4 | doub | 1.29Å | 1.40Å | Aromatic |
| O3 | C16 | sing | 1.34Å | 1.26Å | |
| N4 | C13 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.35Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | doub | 1.38Å | 1.36Å | Aromatic |
| C18 | HC22 | sing | 1.08Å | 1.08Å | |
| C17 | HC21 | sing | 1.08Å | 1.08Å | |
| C15 | HC20 | sing | 1.09Å | 1.10Å | |
| C15 | HC19 | sing | 1.09Å | 1.10Å | |
| C12 | HC16 | sing | 1.09Å | 1.10Å | |
| C12 | HC17 | sing | 1.09Å | 1.10Å | |
| C1 | HC2 | sing | 1.09Å | 1.10Å | |
| C1 | HC1 | sing | 1.09Å | 1.10Å | |
| C1 | HC3 | sing | 1.09Å | 1.10Å | |
| C10 | HC15 | sing | 1.09Å | 1.10Å | |
| C10 | HC14 | sing | 1.09Å | 1.10Å | |
| C14 | HC18 | sing | 1.08Å | 1.08Å | |
| C3 | HC5 | sing | 1.09Å | 1.10Å | |
| C3 | HC6 | sing | 1.09Å | 1.10Å | |
| C3 | HC4 | sing | 1.09Å | 1.10Å | |
| C4 | HC8 | sing | 1.09Å | 1.10Å | |
| C4 | HC9 | sing | 1.09Å | 1.10Å | |
| C4 | HC7 | sing | 1.09Å | 1.10Å | |
| C6 | HC10 | sing | 1.08Å | 1.08Å | |
| C7 | HC11 | sing | 1.08Å | 1.08Å | |
| C9 | HC13 | sing | 1.09Å | 1.10Å | |
| C9 | HC12 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.0° | 109.5° |
| C1 | C2 | C4 | 109.6° | 109.5° |
| C1 | C2 | C5 | 108.7° | 109.5° |
| C2 | C1 | HC2 | 109.5° | 109.5° |
| C2 | C1 | HC1 | 109.5° | 109.4° |
| C2 | C1 | HC3 | 109.5° | 109.4° |
| C12 | N1 | C11 | 119.4° | 120.0° |
| N1 | C12 | C13 | 108.0° | 109.5° |
| N1 | C12 | HC16 | 109.8° | 109.5° |
| N1 | C12 | HC17 | 109.9° | 109.5° |
| C12 | N1 | HN1 | 120.3° | 120.0° |
| N1 | C11 | O1 | 121.0° | 120.0° |
| N1 | C11 | C10 | 118.4° | 120.0° |
| C11 | N1 | HN1 | 120.3° | 120.1° |
| O1 | C11 | C10 | 120.6° | 120.0° |
| C10 | S1 | C9 | 107.2° | 103.0° |
| S1 | C10 | C11 | 105.3° | 109.5° |
| S1 | C10 | HC15 | 110.5° | 109.5° |
| S1 | C10 | HC14 | 110.5° | 109.5° |
| S1 | C9 | C8 | 106.5° | 109.5° |
| S1 | C9 | HC13 | 110.2° | 109.5° |
| S1 | C9 | HC12 | 110.2° | 109.4° |
| C3 | C2 | C4 | 109.2° | 109.5° |
| C3 | C2 | C5 | 109.0° | 109.5° |
| C2 | C3 | HC5 | 109.5° | 109.5° |
| C2 | C3 | HC6 | 109.5° | 109.5° |
| C2 | C3 | HC4 | 109.5° | 109.5° |
| C4 | C2 | C5 | 111.3° | 109.4° |
| C2 | C4 | HC8 | 109.5° | 109.5° |
| C2 | C4 | HC9 | 109.5° | 109.5° |
| C2 | C4 | HC7 | 109.5° | 109.5° |
| C2 | C5 | C6 | 122.3° | 120.0° |
| C2 | C5 | C18 | 118.0° | 120.0° |
| N3 | N2 | C15 | 125.1° | 125.8° |
| N3 | N2 | C14 | 109.5° | 108.3° |
| N2 | N3 | N4 | 105.9° | 110.1° |
| C15 | N2 | C14 | 125.4° | 125.9° |
| N2 | C15 | C16 | 109.4° | 109.5° |
| N2 | C15 | HC20 | 109.5° | 109.4° |
| N2 | C15 | HC19 | 109.5° | 109.5° |
| N2 | C14 | C13 | 107.2° | 106.2° |
| N2 | C14 | HC18 | 126.4° | 127.0° |
| O2 | C16 | O3 | 120.6° | 120.0° |
| O2 | C16 | C15 | 119.9° | 120.0° |
| N3 | N4 | C13 | 109.5° | 108.9° |
| O3 | C16 | C15 | 119.5° | 120.0° |
| C16 | O3 | H1 | 109.5° | 117.0° |
| N4 | C13 | C12 | 125.8° | 126.7° |
| N4 | C13 | C14 | 107.8° | 106.5° |
| C6 | C5 | C18 | 119.6° | 120.0° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C5 | C6 | HC10 | 120.2° | 120.0° |
| C5 | C18 | C17 | 121.9° | 120.0° |
| C5 | C18 | HC22 | 119.1° | 120.0° |
| C6 | C7 | C8 | 119.3° | 120.0° |
| C7 | C6 | HC10 | 120.2° | 120.0° |
| C6 | C7 | HC11 | 120.3° | 120.0° |
| C7 | C8 | C9 | 121.0° | 120.0° |
| C7 | C8 | C17 | 120.0° | 120.0° |
| C8 | C7 | HC11 | 120.3° | 120.0° |
| C9 | C8 | C17 | 119.0° | 120.0° |
| C8 | C9 | HC13 | 110.2° | 109.4° |
| C8 | C9 | HC12 | 110.2° | 109.5° |
| C8 | C17 | C18 | 119.5° | 120.0° |
| C8 | C17 | HC21 | 120.2° | 120.0° |
| C11 | C10 | HC15 | 110.5° | 109.4° |
| C11 | C10 | HC14 | 110.5° | 109.5° |
| C12 | C13 | C14 | 126.3° | 126.8° |
| C13 | C12 | HC16 | 109.8° | 109.5° |
| C13 | C12 | HC17 | 109.8° | 109.4° |
| C13 | C14 | HC18 | 126.4° | 126.8° |
| C16 | C15 | HC20 | 109.5° | 109.4° |
| C16 | C15 | HC19 | 109.5° | 109.5° |
| C17 | C18 | HC22 | 119.0° | 120.0° |
| C18 | C17 | HC21 | 120.2° | 120.0° |
| HC20 | C15 | HC19 | 109.5° | 109.4° |
| HC16 | C12 | HC17 | 109.5° | 109.5° |
| HC2 | C1 | HC1 | 109.5° | 109.5° |
| HC2 | C1 | HC3 | 109.5° | 109.5° |
| HC1 | C1 | HC3 | 109.5° | 109.5° |
| HC15 | C10 | HC14 | 109.5° | 109.5° |
| HC5 | C3 | HC6 | 109.5° | 109.5° |
| HC5 | C3 | HC4 | 109.5° | 109.5° |
| HC6 | C3 | HC4 | 109.5° | 109.4° |
| HC8 | C4 | HC9 | 109.5° | 109.5° |
| HC8 | C4 | HC7 | 109.5° | 109.5° |
| HC9 | C4 | HC7 | 109.4° | 109.4° |
| HC13 | C9 | HC12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 119.7° | 120.1° |
| C1 | C2 | C3 | C5 | 118.5° | 120.0° |
| C1 | C2 | C4 | C5 | 120.3° | 120.0° |
| C1 | C2 | C5 | C6 | 113.1° | 60.0° |
| C1 | C2 | C5 | C18 | 67.0° | 120.0° |
| C2 | C1 | HC2 | HC1 | 120.0° | 120.0° |
| C2 | C1 | HC2 | HC3 | 120.0° | 120.0° |
| C2 | C1 | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C2 | C3 | HC5 | 180.0° | 60.0° |
| C1 | C2 | C3 | HC6 | 60.0° | 179.9° |
| C1 | C2 | C3 | HC4 | 60.0° | 60.0° |
| C1 | C2 | C4 | HC8 | 180.0° | 60.0° |
| C1 | C2 | C4 | HC9 | 60.0° | 180.0° |
| C1 | C2 | C4 | HC7 | 60.0° | 60.0° |
| C12 | N1 | C11 | HN1 | 180.0° | 180.0° |
| C12 | N1 | C11 | O1 | 0.6° | 0.0° |
| N1 | C12 | C13 | N4 | 175.9° | 85.3° |
| C12 | N1 | C11 | C10 | 179.0° | 180.0° |
| N1 | C12 | C13 | HC16 | 119.8° | 120.0° |
| N1 | C12 | C13 | HC17 | 119.8° | 120.0° |
| N1 | C12 | C13 | C14 | 3.7° | 95.0° |
| N1 | C12 | HC16 | HC17 | 120.7° | 120.0° |
| N1 | C11 | O1 | C10 | 178.3° | 180.0° |
| N1 | C11 | C10 | S1 | 76.4° | 180.0° |
| C11 | N1 | C12 | C13 | 97.4° | 179.9° |
| C11 | N1 | C12 | HC16 | 142.9° | 60.0° |
| C11 | N1 | C12 | HC17 | 22.4° | 60.0° |
| N1 | C11 | C10 | HC15 | 43.0° | 60.0° |
| N1 | C11 | C10 | HC14 | 164.3° | 60.0° |
| O1 | C11 | C10 | S1 | 102.0° | 0.0° |
| O1 | C11 | C10 | HC15 | 138.7° | 120.0° |
| O1 | C11 | C10 | HC14 | 17.3° | 120.0° |
| O1 | C11 | N1 | HN1 | 179.4° | 180.0° |
| C10 | S1 | C9 | C8 | 99.2° | 180.0° |
| S1 | C10 | C11 | HC15 | 119.3° | 120.0° |
| S1 | C10 | C11 | HC14 | 119.3° | 120.0° |
| S1 | C10 | HC15 | HC14 | 121.9° | 120.0° |
| C10 | S1 | C9 | HC13 | 141.3° | 60.0° |
| C10 | S1 | C9 | HC12 | 20.3° | 60.0° |
| S1 | C9 | C8 | C7 | 141.8° | 89.9° |
| S1 | C9 | C8 | HC13 | 119.5° | 120.0° |
| S1 | C9 | C8 | HC12 | 119.5° | 120.0° |
| S1 | C9 | C8 | C17 | 37.4° | 89.7° |
| C9 | S1 | C10 | C11 | 81.0° | 180.0° |
| C9 | S1 | C10 | HC15 | 159.7° | 60.0° |
| C9 | S1 | C10 | HC14 | 38.3° | 60.0° |
| S1 | C9 | HC13 | HC12 | 121.4° | 120.0° |
| C3 | C2 | C4 | C5 | 120.4° | 120.0° |
| C3 | C2 | C5 | C6 | 128.3° | 60.0° |
| C3 | C2 | C5 | C18 | 51.6° | 120.0° |
| C3 | C2 | C1 | HC2 | 180.0° | 60.0° |
| C3 | C2 | C1 | HC1 | 60.0° | 180.0° |
| C3 | C2 | C1 | HC3 | 60.0° | 60.0° |
| C2 | C3 | HC5 | HC6 | 120.0° | 120.1° |
| C2 | C3 | HC5 | HC4 | 120.0° | 120.0° |
| C2 | C3 | HC6 | HC4 | 120.0° | 120.0° |
| C3 | C2 | C4 | HC8 | 60.7° | 179.9° |
| C3 | C2 | C4 | HC9 | 59.4° | 59.9° |
| C3 | C2 | C4 | HC7 | 179.3° | 60.0° |
| C4 | C2 | C5 | C6 | 7.8° | 180.0° |
| C4 | C2 | C5 | C18 | 172.1° | 0.0° |
| C4 | C2 | C1 | HC2 | 60.6° | 180.0° |
| C4 | C2 | C1 | HC1 | 59.4° | 60.0° |
| C4 | C2 | C1 | HC3 | 179.4° | 60.0° |
| C4 | C2 | C3 | HC5 | 60.3° | 60.0° |
| C4 | C2 | C3 | HC6 | 179.7° | 60.0° |
| C4 | C2 | C3 | HC4 | 59.7° | 180.0° |
| C2 | C4 | HC8 | HC9 | 120.0° | 120.1° |
| C2 | C4 | HC8 | HC7 | 120.0° | 120.0° |
| C2 | C4 | HC9 | HC7 | 120.0° | 120.0° |
| C2 | C5 | C6 | C18 | 179.9° | 180.0° |
| C2 | C5 | C6 | C7 | 180.0° | 180.0° |
| C2 | C5 | C18 | C17 | 179.9° | 179.7° |
| C2 | C5 | C18 | HC22 | 0.1° | 0.0° |
| C5 | C2 | C1 | HC2 | 61.3° | 60.0° |
| C5 | C2 | C1 | HC1 | 178.7° | 60.0° |
| C5 | C2 | C1 | HC3 | 58.7° | 180.0° |
| C5 | C2 | C3 | HC5 | 61.5° | 180.0° |
| C5 | C2 | C3 | HC6 | 58.5° | 59.9° |
| C5 | C2 | C3 | HC4 | 178.5° | 60.0° |
| C5 | C2 | C4 | HC8 | 59.7° | 60.0° |
| C5 | C2 | C4 | HC9 | 179.8° | 60.0° |
| C5 | C2 | C4 | HC7 | 60.3° | 180.0° |
| C2 | C5 | C6 | HC10 | 0.0° | 0.1° |
| N3 | N2 | C15 | C14 | 179.9° | 179.6° |
| N2 | N3 | N4 | C13 | 0.1° | 0.4° |
| N3 | N2 | C14 | C13 | 0.3° | 0.1° |
| N3 | N2 | C15 | C16 | 106.3° | 55.1° |
| N3 | N2 | C15 | HC20 | 13.7° | 175.0° |
| N3 | N2 | C15 | HC19 | 133.7° | 65.0° |
| N3 | N2 | C14 | HC18 | 179.7° | 179.9° |
| N2 | C15 | C16 | O2 | 37.2° | 0.1° |
| C15 | N2 | N3 | N4 | 179.9° | 180.0° |
| N2 | C15 | C16 | O3 | 143.4° | 180.0° |
| C15 | N2 | C14 | C13 | 179.8° | 179.7° |
| N2 | C15 | C16 | HC20 | 120.0° | 120.0° |
| N2 | C15 | C16 | HC19 | 120.0° | 120.1° |
| N2 | C15 | HC20 | HC19 | 120.0° | 120.0° |
| C15 | N2 | C14 | HC18 | 0.2° | 0.3° |
| C14 | N2 | N3 | N4 | 0.1° | 0.3° |
| N2 | C14 | C13 | N4 | 0.3° | 0.2° |
| N2 | C14 | C13 | C12 | 180.0° | 180.0° |
| N2 | C14 | C13 | HC18 | 180.0° | 180.0° |
| C14 | N2 | C15 | C16 | 73.8° | 125.3° |
| C14 | N2 | C15 | HC20 | 166.2° | 5.4° |
| C14 | N2 | C15 | HC19 | 46.2° | 114.6° |
| O2 | C16 | O3 | C15 | 179.4° | 179.9° |
| O2 | C16 | C15 | HC20 | 157.2° | 120.0° |
| O2 | C16 | C15 | HC19 | 82.8° | 120.0° |
| O2 | C16 | O3 | H1 | 0.0° | 0.1° |
| N3 | N4 | C13 | C12 | 179.9° | 179.8° |
| N3 | N4 | C13 | C14 | 0.3° | 0.4° |
| O3 | C16 | C15 | HC20 | 23.4° | 60.0° |
| O3 | C16 | C15 | HC19 | 96.6° | 59.9° |
| N4 | C13 | C12 | C14 | 179.6° | 179.7° |
| N4 | C13 | C12 | HC16 | 64.3° | 34.7° |
| N4 | C13 | C12 | HC17 | 56.1° | 154.7° |
| N4 | C13 | C14 | HC18 | 179.7° | 179.8° |
| C5 | C6 | C7 | HC10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.3° |
| C6 | C5 | C18 | C17 | 0.2° | 0.3° |
| C6 | C5 | C18 | HC22 | 179.8° | 180.0° |
| C5 | C6 | C7 | HC11 | 179.7° | 180.0° |
| C18 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C18 | C17 | C8 | 0.3° | 0.3° |
| C5 | C18 | C17 | HC22 | 180.0° | 179.7° |
| C5 | C18 | C17 | HC21 | 179.7° | 179.7° |
| C18 | C5 | C6 | HC10 | 179.9° | 180.0° |
| C6 | C7 | C8 | HC11 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 179.6° | 180.0° |
| C6 | C7 | C8 | C17 | 0.4° | 0.4° |
| C7 | C8 | C9 | C17 | 179.2° | 179.6° |
| C7 | C8 | C17 | C18 | 0.4° | 0.1° |
| C7 | C8 | C17 | HC21 | 179.6° | 180.0° |
| C8 | C7 | C6 | HC10 | 179.8° | 179.6° |
| C7 | C8 | C9 | HC13 | 22.3° | 150.0° |
| C7 | C8 | C9 | HC12 | 98.6° | 30.1° |
| C9 | C8 | C17 | C18 | 179.7° | 179.7° |
| C9 | C8 | C17 | HC21 | 0.3° | 0.4° |
| C9 | C8 | C7 | HC11 | 0.4° | 0.4° |
| C8 | C9 | HC13 | HC12 | 121.3° | 120.0° |
| C8 | C17 | C18 | HC21 | 180.0° | 179.9° |
| C8 | C17 | C18 | HC22 | 179.7° | 179.9° |
| C17 | C8 | C7 | HC11 | 179.6° | 179.9° |
| C17 | C8 | C9 | HC13 | 156.9° | 30.4° |
| C17 | C8 | C9 | HC12 | 82.2° | 150.3° |
| C11 | C10 | HC15 | HC14 | 122.0° | 120.0° |
| C10 | C11 | N1 | HN1 | 1.0° | 0.0° |
| C13 | C12 | HC16 | HC17 | 120.6° | 120.0° |
| C12 | C13 | C14 | HC18 | 0.0° | 0.0° |
| C13 | C12 | N1 | HN1 | 82.6° | 0.0° |
| C14 | C13 | C12 | HC16 | 116.1° | 145.0° |
| C14 | C13 | C12 | HC17 | 123.5° | 25.0° |
| C16 | C15 | HC20 | HC19 | 120.1° | 120.0° |
| C15 | C16 | O3 | H1 | 179.4° | 180.0° |
| HC22 | C18 | C17 | HC21 | 0.3° | 0.0° |
| HC16 | C12 | N1 | HN1 | 37.2° | 120.0° |
| HC17 | C12 | N1 | HN1 | 157.6° | 120.0° |
| HC2 | C1 | HC1 | HC3 | 120.0° | 120.0° |
| HC5 | C3 | HC6 | HC4 | 120.0° | 120.0° |
| HC8 | C4 | HC9 | HC7 | 120.0° | 120.0° |
| HC10 | C6 | C7 | HC11 | 0.3° | 0.1° |
