UX0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C1 | C | sing | 1.55Å | 1.53Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C5 | O | sing | 1.43Å | 1.42Å | |
| C4 | C | sing | 1.55Å | 1.53Å | |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C6 | sing | 1.38Å | 1.36Å | |
| C6 | C9 | sing | 1.41Å | 1.44Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.42Å | 1.43Å | Aromatic |
| C10 | O3 | sing | 1.36Å | 1.37Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| O3 | C14 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
| N2 | C7 | doub | 1.31Å | 1.31Å | Aromatic |
| C7 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | HA | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| O1 | HB | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| O | HC | sing | 0.97Å | 0.95Å | |
| N | HD | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C2 | 112.2° | 110.5° |
| O2 | C1 | C | 112.9° | 110.5° |
| C1 | O2 | H2 | 109.5° | 114.0° |
| O2 | C1 | H1 | 110.3° | 110.5° |
| C2 | C1 | C | 103.8° | 104.2° |
| C1 | C2 | O1 | 111.5° | 110.0° |
| C1 | C2 | C3 | 108.2° | 106.6° |
| C2 | C1 | H1 | 108.8° | 110.4° |
| C1 | C2 | HA | 107.9° | 110.0° |
| C1 | C | C4 | 101.2° | 102.8° |
| C1 | C | N | 110.9° | 110.7° |
| C | C1 | H1 | 108.8° | 110.6° |
| C1 | C | H | 109.8° | 110.8° |
| O1 | C2 | C3 | 111.9° | 110.0° |
| O1 | C2 | HA | 109.3° | 110.1° |
| C2 | O1 | HB | 109.5° | 114.0° |
| C2 | C3 | C5 | 111.7° | 110.0° |
| C2 | C3 | C4 | 103.3° | 106.6° |
| C3 | C2 | HA | 107.9° | 110.1° |
| C2 | C3 | H3 | 109.1° | 110.1° |
| C5 | C3 | C4 | 114.0° | 110.0° |
| C3 | C5 | O | 111.3° | 109.5° |
| C5 | C3 | H3 | 109.4° | 110.0° |
| C3 | C5 | H51C | 109.0° | 109.5° |
| C3 | C5 | H52C | 109.0° | 109.5° |
| C3 | C4 | C | 107.1° | 104.2° |
| C4 | C3 | H3 | 109.2° | 110.1° |
| C3 | C4 | H41C | 110.0° | 110.5° |
| C3 | C4 | H42C | 110.1° | 110.5° |
| O | C5 | H51C | 109.0° | 109.4° |
| O | C5 | H52C | 109.0° | 109.5° |
| C5 | O | HC | 109.5° | 114.0° |
| C4 | C | N | 113.7° | 110.8° |
| C4 | C | H | 109.8° | 110.7° |
| C | C4 | H41C | 110.1° | 110.5° |
| C | C4 | H42C | 110.1° | 110.5° |
| C | N | C6 | 121.5° | 120.0° |
| N | C | H | 111.0° | 110.8° |
| C | N | HD | 106.4° | 120.0° |
| N | C6 | C9 | 120.6° | 120.9° |
| N | C6 | N1 | 119.1° | 120.9° |
| C6 | N | HD | 106.4° | 120.0° |
| C9 | C6 | N1 | 120.4° | 118.2° |
| C6 | C9 | C10 | 126.4° | 122.1° |
| C6 | C9 | C8 | 116.4° | 118.2° |
| C6 | N1 | C7 | 117.7° | 121.5° |
| C10 | C9 | C8 | 117.2° | 119.6° |
| C9 | C10 | O3 | 114.6° | 120.4° |
| C9 | C10 | C11 | 121.1° | 119.3° |
| C9 | C8 | C13 | 120.3° | 119.4° |
| C9 | C8 | N2 | 121.3° | 118.6° |
| O3 | C10 | C11 | 124.4° | 120.4° |
| C10 | O3 | C14 | 118.8° | 117.0° |
| C10 | C11 | C12 | 120.2° | 120.6° |
| C10 | C11 | H11 | 119.9° | 119.6° |
| O3 | C14 | H141 | 109.5° | 109.4° |
| O3 | C14 | H142 | 109.5° | 109.4° |
| O3 | C14 | H143 | 109.5° | 109.5° |
| C11 | C12 | C13 | 121.2° | 121.2° |
| C12 | C11 | H11 | 119.9° | 119.7° |
| C11 | C12 | H12 | 119.4° | 119.4° |
| C12 | C13 | C8 | 120.0° | 119.9° |
| C13 | C12 | H12 | 119.4° | 119.5° |
| C12 | C13 | H13 | 120.0° | 120.1° |
| C13 | C8 | N2 | 118.4° | 121.9° |
| C8 | C13 | H13 | 120.0° | 120.1° |
| C8 | N2 | C7 | 115.7° | 120.5° |
| N2 | C7 | N1 | 128.7° | 123.0° |
| N2 | C7 | H7 | 115.7° | 118.5° |
| N1 | C7 | H7 | 115.7° | 118.5° |
| H51C | C5 | H52C | 109.5° | 109.4° |
| H41C | C4 | H42C | 109.5° | 110.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C2 | C | 122.1° | 118.7° |
| O2 | C1 | C2 | H1 | 122.2° | 122.5° |
| O2 | C1 | C | H1 | 122.7° | 122.6° |
| O2 | C1 | C2 | O1 | 24.3° | 23.0° |
| O2 | C1 | C2 | C3 | 147.9° | 142.3° |
| O2 | C1 | C | C4 | 160.3° | 156.6° |
| O2 | C1 | C | N | 78.8° | 85.0° |
| O2 | C1 | C2 | HA | 95.7° | 98.4° |
| O2 | C1 | C | H | 44.3° | 38.3° |
| C2 | C1 | C | H1 | 115.7° | 118.7° |
| C1 | C2 | O1 | C3 | 121.4° | 117.2° |
| C1 | C2 | O1 | HA | 119.2° | 121.4° |
| C1 | C2 | C3 | HA | 116.4° | 119.3° |
| C1 | C2 | C3 | C5 | 121.1° | 119.3° |
| C1 | C2 | C3 | C4 | 1.8° | 0.0° |
| C2 | C1 | C | C4 | 38.6° | 37.9° |
| C2 | C1 | C | N | 159.6° | 156.3° |
| C2 | C1 | O2 | H2 | 180.0° | 61.5° |
| C2 | C1 | C | H | 77.4° | 80.4° |
| C1 | C2 | O1 | HB | 180.0° | 61.5° |
| C1 | C2 | C3 | H3 | 117.8° | 119.3° |
| C | C1 | C2 | O1 | 97.8° | 95.7° |
| C | C1 | C2 | C3 | 25.7° | 23.6° |
| C1 | C | C4 | C3 | 38.9° | 37.9° |
| C1 | C | C4 | N | 119.0° | 118.3° |
| C1 | C | C4 | H | 116.0° | 118.3° |
| C1 | C | N | H | 122.4° | 123.3° |
| C1 | C | N | C6 | 125.4° | 86.5° |
| C | C1 | O2 | H2 | 63.2° | 176.2° |
| C | C1 | C2 | HA | 142.2° | 142.9° |
| C1 | C | C4 | H41C | 158.5° | 156.6° |
| C1 | C | C4 | H42C | 80.7° | 80.7° |
| C1 | C | N | HD | 112.9° | 93.6° |
| O1 | C2 | C3 | HA | 120.3° | 121.5° |
| O1 | C2 | C3 | C5 | 115.7° | 121.5° |
| O1 | C2 | C3 | C4 | 121.5° | 119.3° |
| O1 | C2 | C1 | H1 | 146.6° | 145.5° |
| O1 | C2 | C3 | H3 | 5.4° | 0.1° |
| C2 | C3 | C5 | C4 | 116.6° | 117.2° |
| C2 | C3 | C5 | H3 | 120.9° | 121.4° |
| C2 | C3 | C4 | H3 | 116.0° | 119.3° |
| C2 | C3 | C5 | O | 58.1° | 175.0° |
| C2 | C3 | C4 | C | 23.1° | 23.6° |
| C3 | C2 | C1 | H1 | 89.9° | 95.2° |
| C3 | C2 | O1 | HB | 58.7° | 178.7° |
| C2 | C3 | C5 | H51C | 62.1° | 55.0° |
| C2 | C3 | C5 | H52C | 178.4° | 65.0° |
| C2 | C3 | C4 | H41C | 142.8° | 142.3° |
| C2 | C3 | C4 | H42C | 96.5° | 95.1° |
| C5 | C3 | C4 | H3 | 122.6° | 121.4° |
| C3 | C5 | O | H51C | 120.3° | 120.0° |
| C3 | C5 | O | H52C | 120.3° | 120.1° |
| C5 | C3 | C4 | C | 144.5° | 142.9° |
| C5 | C3 | C2 | HA | 4.7° | 0.0° |
| C3 | C5 | H51C | H52C | 119.2° | 120.0° |
| C5 | C3 | C4 | H41C | 95.9° | 98.4° |
| C5 | C3 | C4 | H42C | 24.8° | 24.2° |
| C3 | C5 | O | HC | 180.0° | 180.0° |
| C4 | C3 | C5 | O | 174.7° | 67.9° |
| C3 | C4 | C | H41C | 119.6° | 118.7° |
| C3 | C4 | C | H42C | 119.6° | 118.6° |
| C3 | C4 | C | N | 157.9° | 156.2° |
| C4 | C3 | C2 | HA | 118.2° | 119.3° |
| C3 | C4 | C | H | 77.1° | 80.4° |
| C4 | C3 | C5 | H51C | 54.4° | 172.2° |
| C4 | C3 | C5 | H52C | 65.0° | 52.2° |
| C3 | C4 | H41C | H42C | 121.1° | 122.6° |
| O | C5 | C3 | H3 | 62.8° | 53.6° |
| O | C5 | H51C | H52C | 119.2° | 120.0° |
| C4 | C | N | H | 124.4° | 123.3° |
| C4 | C | N | C6 | 121.3° | 160.2° |
| C4 | C | C1 | H1 | 77.0° | 80.7° |
| C | C4 | C3 | H3 | 92.9° | 95.7° |
| C | C4 | H41C | H42C | 121.2° | 122.6° |
| C4 | C | N | HD | 0.4° | 19.7° |
| C | N | C6 | HD | 121.7° | 179.9° |
| C | N | C6 | C9 | 178.8° | 174.5° |
| C | N | C6 | N1 | 1.4° | 5.8° |
| N | C | C1 | H1 | 43.9° | 37.6° |
| N | C | C4 | H41C | 82.5° | 85.1° |
| N | C | C4 | H42C | 38.3° | 37.6° |
| N | C6 | C9 | N1 | 179.8° | 179.7° |
| N | C6 | C9 | C10 | 0.9° | 0.0° |
| N | C6 | C9 | C8 | 179.8° | 180.0° |
| N | C6 | N1 | C7 | 179.9° | 179.7° |
| C6 | N | C | H | 3.1° | 36.8° |
| C6 | C9 | C10 | C8 | 178.9° | 180.0° |
| C6 | C9 | C10 | O3 | 1.0° | 0.0° |
| C6 | C9 | C10 | C11 | 178.8° | 180.0° |
| C6 | C9 | C8 | C13 | 179.0° | 180.0° |
| C6 | C9 | C8 | N2 | 0.3° | 0.0° |
| C9 | C6 | N1 | C7 | 0.3° | 0.6° |
| C9 | C6 | N | HD | 59.6° | 5.4° |
| N1 | C6 | C9 | C10 | 179.3° | 179.7° |
| N1 | C6 | C9 | C8 | 0.4° | 0.3° |
| C6 | N1 | C7 | N2 | 0.1° | 0.7° |
| N1 | C6 | N | HD | 120.2° | 174.3° |
| C6 | N1 | C7 | H7 | 179.9° | 179.7° |
| C9 | C10 | O3 | C11 | 179.8° | 179.9° |
| C9 | C10 | O3 | C14 | 174.2° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C9 | C8 | C13 | 0.0° | 0.0° |
| C10 | C9 | C8 | N2 | 179.3° | 180.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C8 | C9 | C10 | O3 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C9 | C8 | C13 | C12 | 0.1° | 0.0° |
| C9 | C8 | C13 | N2 | 179.3° | 180.0° |
| C9 | C8 | N2 | C7 | 0.1° | 0.0° |
| C9 | C8 | C13 | H13 | 179.9° | 179.9° |
| O3 | C10 | C11 | C12 | 179.8° | 180.0° |
| O3 | C10 | C11 | H11 | 0.2° | 0.1° |
| C10 | O3 | C14 | H141 | 180.0° | 60.1° |
| C10 | O3 | C14 | H142 | 60.0° | 180.0° |
| C10 | O3 | C14 | H143 | 60.0° | 60.0° |
| C11 | C10 | O3 | C14 | 5.6° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| O3 | C14 | H141 | H142 | 120.0° | 119.9° |
| O3 | C14 | H141 | H143 | 120.0° | 120.0° |
| O3 | C14 | H142 | H143 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C13 | C8 | H13 | 180.0° | 179.9° |
| C12 | C13 | C8 | N2 | 179.2° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C8 | N2 | C7 | 179.2° | 180.0° |
| C8 | C13 | C12 | H12 | 179.9° | 180.0° |
| C8 | N2 | C7 | N1 | 0.0° | 0.3° |
| N2 | C8 | C13 | H13 | 0.8° | 0.1° |
| C8 | N2 | C7 | H7 | 180.0° | 179.9° |
| N2 | C7 | N1 | H7 | 180.0° | 179.6° |
| H2 | O2 | C1 | H1 | 58.7° | 61.0° |
| H1 | C1 | C2 | HA | 26.5° | 24.1° |
| H1 | C1 | C | H | 167.0° | 160.9° |
| HA | C2 | O1 | HB | 60.8° | 59.9° |
| HA | C2 | C3 | H3 | 125.7° | 121.4° |
| H | C | C4 | H41C | 42.5° | 38.3° |
| H | C | C4 | H42C | 163.3° | 161.0° |
| H | C | N | HD | 124.7° | 143.1° |
| H3 | C3 | C5 | H51C | 176.9° | 66.4° |
| H3 | C3 | C5 | H52C | 57.5° | 173.6° |
| H3 | C3 | C4 | H41C | 26.7° | 23.0° |
| H3 | C3 | C4 | H42C | 147.5° | 145.6° |
| H51C | C5 | O | HC | 59.7° | 60.0° |
| H52C | C5 | O | HC | 59.7° | 59.9° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| H141 | C14 | H142 | H143 | 120.0° | 120.1° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
