UX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.35Å | 1.38Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C9 | F | sing | 1.35Å | 1.32Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C10 | sing | 1.53Å | 1.51Å | |
| C2 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 117.3° | 120.0° |
| C | N | H7 | 121.4° | 120.0° |
| N | C | H8 | 109.5° | 109.4° |
| N | C | H9 | 109.5° | 109.5° |
| N | C | H10 | 109.4° | 109.4° |
| N | C1 | O | 121.1° | 120.0° |
| N | C1 | C2 | 118.9° | 120.0° |
| C1 | N | H7 | 121.4° | 120.0° |
| O | C1 | C2 | 120.0° | 120.0° |
| C1 | C2 | C3 | 117.3° | 115.5° |
| C1 | C2 | C10 | 117.4° | 117.5° |
| C1 | C2 | C11 | 112.5° | 117.5° |
| C7 | C6 | C5 | 120.9° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C7 | C6 | H2 | 119.5° | 120.0° |
| C6 | C7 | H3 | 119.9° | 119.9° |
| C6 | C5 | C4 | 120.8° | 120.1° |
| C6 | C5 | H1 | 119.6° | 120.0° |
| C5 | C6 | H2 | 119.6° | 120.0° |
| C7 | C8 | C9 | 118.0° | 120.0° |
| C8 | C7 | H3 | 119.8° | 120.0° |
| C7 | C8 | H4 | 121.0° | 120.0° |
| C5 | C4 | C9 | 117.3° | 120.0° |
| C5 | C4 | C3 | 123.3° | 120.1° |
| C4 | C5 | H1 | 119.6° | 119.9° |
| C8 | C9 | C4 | 122.6° | 119.9° |
| C8 | C9 | F | 118.9° | 120.0° |
| C9 | C8 | H4 | 121.0° | 120.0° |
| C9 | C4 | C3 | 119.4° | 120.0° |
| C4 | C9 | F | 118.4° | 120.0° |
| C4 | C3 | C2 | 117.2° | 109.5° |
| C4 | C3 | H13 | 107.5° | 109.4° |
| C4 | C3 | H14 | 107.5° | 109.5° |
| C3 | C2 | C10 | 119.7° | 117.5° |
| C3 | C2 | C11 | 117.2° | 117.5° |
| C2 | C3 | H13 | 107.5° | 109.5° |
| C2 | C3 | H14 | 107.5° | 109.5° |
| C10 | C2 | C11 | 59.3° | 60.0° |
| C2 | C10 | C11 | 60.7° | 60.0° |
| C2 | C10 | H5 | 119.9° | 117.5° |
| C2 | C10 | H6 | 119.9° | 117.5° |
| C2 | C11 | C10 | 60.0° | 60.0° |
| C2 | C11 | H11 | 120.0° | 117.5° |
| C2 | C11 | H12 | 120.0° | 117.6° |
| C11 | C10 | H5 | 119.9° | 117.5° |
| C11 | C10 | H6 | 119.9° | 117.5° |
| C10 | C11 | H11 | 120.0° | 117.5° |
| C10 | C11 | H12 | 120.0° | 117.5° |
| H5 | C10 | H6 | 109.5° | 115.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 115.5° |
| H13 | C3 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H7 | 180.0° | 179.9° |
| C | N | C1 | O | 1.5° | 4.8° |
| C | N | C1 | C2 | 180.0° | 175.2° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| N | C | H8 | H10 | 120.0° | 119.9° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| N | C1 | O | C2 | 178.5° | 180.0° |
| N | C1 | C2 | C3 | 4.3° | 67.6° |
| N | C1 | C2 | C10 | 157.9° | 146.7° |
| N | C1 | C2 | C11 | 136.1° | 78.0° |
| C1 | N | C | H8 | 180.0° | 60.0° |
| C1 | N | C | H9 | 60.0° | 59.9° |
| C1 | N | C | H10 | 60.0° | 180.0° |
| O | C1 | C2 | C3 | 177.1° | 112.4° |
| O | C1 | C2 | C10 | 23.6° | 33.3° |
| O | C1 | C2 | C11 | 42.4° | 101.9° |
| O | C1 | N | H7 | 178.5° | 175.3° |
| C1 | C2 | C3 | C4 | 70.2° | 59.1° |
| C1 | C2 | C3 | C10 | 152.9° | 145.7° |
| C1 | C2 | C3 | C11 | 138.6° | 145.7° |
| C1 | C2 | C10 | C11 | 101.2° | 107.5° |
| C1 | C2 | C10 | H5 | 149.1° | 0.0° |
| C1 | C2 | C10 | H6 | 8.4° | 145.0° |
| C2 | C1 | N | H7 | 0.0° | 4.7° |
| C1 | C2 | C11 | H11 | 0.0° | 145.1° |
| C1 | C2 | C11 | H12 | 141.1° | 0.0° |
| C1 | C2 | C3 | H13 | 50.9° | 179.1° |
| C1 | C2 | C3 | H14 | 168.6° | 61.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.8° | 0.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C6 | C5 | H1 | 179.2° | 179.9° |
| C6 | C7 | C8 | H4 | 179.5° | 179.9° |
| C5 | C6 | C7 | C8 | 1.7° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 1.3° | 0.0° |
| C6 | C5 | C4 | C3 | 178.9° | 179.7° |
| C5 | C6 | C7 | H3 | 178.3° | 180.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 1.8° | 0.0° |
| C7 | C8 | C9 | F | 176.7° | 179.7° |
| C8 | C7 | C6 | H2 | 178.3° | 180.0° |
| C5 | C4 | C9 | C8 | 2.6° | 0.0° |
| C5 | C4 | C9 | C3 | 179.8° | 179.7° |
| C5 | C4 | C9 | F | 175.8° | 179.7° |
| C5 | C4 | C3 | C2 | 15.3° | 91.3° |
| C4 | C5 | C6 | H2 | 179.2° | 180.0° |
| C5 | C4 | C3 | H13 | 136.5° | 28.7° |
| C5 | C4 | C3 | H14 | 105.8° | 148.7° |
| C8 | C9 | C4 | F | 178.4° | 179.7° |
| C8 | C9 | C4 | C3 | 177.6° | 179.7° |
| C9 | C8 | C7 | H3 | 179.6° | 180.0° |
| C9 | C4 | C3 | C2 | 164.9° | 89.0° |
| C9 | C4 | C5 | H1 | 178.7° | 180.0° |
| C4 | C9 | C8 | H4 | 178.3° | 179.9° |
| C9 | C4 | C3 | H13 | 43.8° | 151.0° |
| C9 | C4 | C3 | H14 | 74.0° | 31.0° |
| C3 | C4 | C9 | F | 4.0° | 0.0° |
| C4 | C3 | C2 | H13 | 121.1° | 120.0° |
| C4 | C3 | C2 | H14 | 121.1° | 120.0° |
| C4 | C3 | C2 | C10 | 82.7° | 155.2° |
| C4 | C3 | C2 | C11 | 151.2° | 86.6° |
| C3 | C4 | C5 | H1 | 1.1° | 0.2° |
| C4 | C3 | H13 | H14 | 116.5° | 120.0° |
| F | C9 | C8 | H4 | 3.3° | 0.2° |
| C3 | C2 | C10 | C11 | 105.9° | 107.5° |
| C3 | C2 | C10 | H5 | 3.7° | 145.0° |
| C3 | C2 | C10 | H6 | 144.5° | 0.0° |
| C3 | C2 | C11 | H11 | 140.5° | 0.1° |
| C3 | C2 | C11 | H12 | 0.6° | 145.0° |
| C2 | C3 | H13 | H14 | 116.5° | 120.0° |
| C2 | C10 | C11 | H5 | 109.7° | 107.5° |
| C2 | C10 | C11 | H6 | 109.7° | 107.5° |
| C2 | C10 | H5 | H6 | 144.4° | 145.7° |
| C10 | C2 | C11 | H11 | 109.5° | 107.4° |
| C10 | C2 | C11 | H12 | 109.5° | 107.5° |
| C10 | C2 | C3 | H13 | 156.2° | 35.2° |
| C10 | C2 | C3 | H14 | 38.5° | 84.7° |
| C2 | C11 | H11 | H12 | 144.7° | 145.7° |
| C11 | C2 | C3 | H13 | 87.7° | 33.4° |
| C11 | C2 | C3 | H14 | 30.0° | 153.4° |
| C11 | C10 | H5 | H6 | 144.3° | 145.7° |
| C10 | C11 | H11 | H12 | 144.8° | 145.7° |
| H1 | C5 | C6 | H2 | 0.8° | 0.0° |
| H2 | C6 | C7 | H3 | 1.7° | 0.0° |
| H3 | C7 | C8 | H4 | 0.4° | 0.1° |
| H5 | C10 | C11 | H11 | 140.9° | 145.0° |
| H5 | C10 | C11 | H12 | 0.2° | 0.0° |
| H6 | C10 | C11 | H11 | 0.2° | 0.0° |
| H6 | C10 | C11 | H12 | 140.9° | 145.0° |
| H7 | N | C | H8 | 0.0° | 120.1° |
| H7 | N | C | H9 | 120.0° | 120.0° |
| H7 | N | C | H10 | 120.0° | 0.1° |
| H8 | C | H9 | H10 | 120.0° | 120.1° |
