UXA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| O | C | doub | 1.22Å | 1.24Å | |
| C3 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | N | sing | 1.46Å | 1.42Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C | N | sing | 1.35Å | 1.40Å | |
| C | C4 | sing | 1.48Å | 1.49Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.36Å | |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | O2 | sing | 1.37Å | 1.36Å | |
| O1 | C8 | sing | 1.44Å | 1.43Å | |
| O2 | C8 | sing | 1.44Å | 1.43Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 60.5° | 60.0° |
| C2 | C3 | C1 | 59.8° | 60.0° |
| C3 | C2 | H7 | 119.9° | 117.5° |
| C3 | C2 | H8 | 119.9° | 117.5° |
| C2 | C3 | H9 | 120.0° | 117.5° |
| C2 | C3 | H10 | 120.0° | 117.5° |
| C2 | C1 | C3 | 59.7° | 60.1° |
| C2 | C1 | N | 116.0° | 117.5° |
| C2 | C1 | H6 | 115.8° | 117.5° |
| C1 | C2 | H7 | 119.9° | 117.5° |
| C1 | C2 | H8 | 120.0° | 117.5° |
| O | C | N | 122.6° | 120.0° |
| O | C | C4 | 123.3° | 120.0° |
| C3 | C1 | N | 119.0° | 117.5° |
| C3 | C1 | H6 | 115.7° | 117.5° |
| C1 | C3 | H9 | 120.0° | 117.5° |
| C1 | C3 | H10 | 120.0° | 117.4° |
| C1 | N | C | 121.5° | 120.0° |
| C1 | N | H5 | 119.2° | 120.0° |
| N | C1 | H6 | 117.7° | 115.5° |
| C6 | C5 | C4 | 121.0° | 120.0° |
| C5 | C6 | C7 | 115.5° | 120.2° |
| C6 | C5 | H1 | 119.5° | 120.0° |
| C5 | C6 | H2 | 122.2° | 119.9° |
| C5 | C4 | C | 119.8° | 120.1° |
| C5 | C4 | C10 | 122.6° | 119.8° |
| C4 | C5 | H1 | 119.5° | 120.0° |
| N | C | C4 | 114.0° | 120.0° |
| C | N | H5 | 119.3° | 120.0° |
| C | C4 | C10 | 117.3° | 120.1° |
| C6 | C7 | C9 | 122.9° | 120.0° |
| C6 | C7 | O1 | 128.4° | 131.4° |
| C7 | C6 | H2 | 122.2° | 119.8° |
| C4 | C10 | C9 | 116.1° | 119.9° |
| C4 | C10 | H4 | 121.9° | 120.0° |
| C9 | C7 | O1 | 108.7° | 108.6° |
| C7 | C9 | C10 | 121.8° | 120.0° |
| C7 | C9 | O2 | 110.4° | 108.6° |
| C7 | O1 | C8 | 107.0° | 105.5° |
| C10 | C9 | O2 | 127.8° | 131.4° |
| C9 | C10 | H4 | 121.9° | 120.1° |
| C9 | O2 | C8 | 106.0° | 105.4° |
| O1 | C8 | O2 | 107.9° | 103.8° |
| O1 | C8 | H3 | 109.9° | 110.6° |
| O1 | C8 | H12 | 109.9° | 110.6° |
| O2 | C8 | H3 | 109.9° | 110.5° |
| O2 | C8 | H12 | 109.9° | 110.6° |
| H3 | C8 | H12 | 109.5° | 110.5° |
| H7 | C2 | H8 | 109.4° | 115.6° |
| H9 | C3 | H10 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H7 | 109.6° | 107.5° |
| C3 | C2 | C1 | H8 | 109.6° | 107.4° |
| C2 | C3 | C1 | H9 | 109.4° | 107.5° |
| C2 | C3 | C1 | H10 | 109.4° | 107.5° |
| C3 | C2 | C1 | N | 109.8° | 107.5° |
| C3 | C2 | C1 | H6 | 105.9° | 107.5° |
| C3 | C2 | H7 | H8 | 144.5° | 145.6° |
| C2 | C3 | H9 | H10 | 144.8° | 145.8° |
| C2 | C1 | N | H6 | 143.6° | 145.6° |
| C2 | C1 | N | C | 78.3° | 155.0° |
| C2 | C1 | N | H5 | 101.7° | 25.0° |
| C1 | C2 | H7 | H8 | 144.5° | 145.8° |
| O | C | N | C1 | 0.7° | 0.0° |
| O | C | C4 | C5 | 27.7° | 179.7° |
| O | C | N | C4 | 178.2° | 180.0° |
| O | C | C4 | C10 | 159.0° | 0.0° |
| O | C | N | H5 | 179.3° | 180.0° |
| C3 | C1 | N | H6 | 148.3° | 145.7° |
| C3 | C1 | N | C | 146.4° | 136.3° |
| C3 | C1 | N | H5 | 33.6° | 43.7° |
| C1 | C3 | H9 | H10 | 144.8° | 145.7° |
| C1 | N | C | H5 | 180.0° | 180.0° |
| C1 | N | C | C4 | 178.9° | 180.0° |
| N | C1 | C2 | H7 | 0.2° | 145.0° |
| N | C1 | C2 | H8 | 140.5° | 0.1° |
| N | C1 | C3 | H9 | 145.7° | 0.0° |
| N | C1 | C3 | H10 | 4.5° | 145.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C | 170.6° | 179.8° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C10 | 2.3° | 0.0° |
| C5 | C6 | C7 | C9 | 0.4° | 0.1° |
| C5 | C6 | C7 | O1 | 178.9° | 179.9° |
| C5 | C4 | C | N | 150.4° | 0.3° |
| C5 | C4 | C | C10 | 173.3° | 179.8° |
| C4 | C5 | C6 | C7 | 1.5° | 0.1° |
| C5 | C4 | C10 | C9 | 1.9° | 0.0° |
| C4 | C5 | C6 | H2 | 178.6° | 179.9° |
| C5 | C4 | C10 | H4 | 178.1° | 180.0° |
| N | C | C4 | C10 | 22.8° | 180.0° |
| C | N | C1 | H6 | 65.3° | 9.4° |
| C | C4 | C10 | C9 | 171.2° | 179.7° |
| C | C4 | C5 | H1 | 9.4° | 0.3° |
| C | C4 | C10 | H4 | 8.8° | 0.2° |
| C4 | C | N | H5 | 1.1° | 0.0° |
| C6 | C7 | C9 | O1 | 178.8° | 179.9° |
| C6 | C7 | C9 | C10 | 0.0° | 0.0° |
| C6 | C7 | C9 | O2 | 179.5° | 180.0° |
| C6 | C7 | O1 | C8 | 179.1° | 162.7° |
| C7 | C6 | C5 | H1 | 178.5° | 180.0° |
| C4 | C10 | C9 | C7 | 0.7° | 0.0° |
| C4 | C10 | C9 | H4 | 180.0° | 180.0° |
| C4 | C10 | C9 | O2 | 178.7° | 180.0° |
| C10 | C4 | C5 | H1 | 177.7° | 180.0° |
| C7 | C9 | C10 | O2 | 179.4° | 180.0° |
| C9 | C7 | O1 | C8 | 2.2° | 17.4° |
| C7 | C9 | O2 | C8 | 1.1° | 17.2° |
| C9 | C7 | C6 | H2 | 179.7° | 179.9° |
| C7 | C9 | C10 | H4 | 179.3° | 180.0° |
| O1 | C7 | C9 | C10 | 178.8° | 179.9° |
| O1 | C7 | C9 | O2 | 0.7° | 0.1° |
| C7 | O1 | C8 | O2 | 2.9° | 27.2° |
| O1 | C7 | C6 | H2 | 1.2° | 0.1° |
| C7 | O1 | C8 | H3 | 122.7° | 145.8° |
| C7 | O1 | C8 | H12 | 116.8° | 91.5° |
| C10 | C9 | O2 | C8 | 179.4° | 162.8° |
| C9 | O2 | C8 | O1 | 2.5° | 27.1° |
| C9 | O2 | C8 | H3 | 122.2° | 145.8° |
| O2 | C9 | C10 | H4 | 1.3° | 0.0° |
| C9 | O2 | C8 | H12 | 117.3° | 91.5° |
| O1 | C8 | O2 | H3 | 119.8° | 118.6° |
| O1 | C8 | O2 | H12 | 119.8° | 118.7° |
| O1 | C8 | H3 | H12 | 120.8° | 122.8° |
| O2 | C8 | H3 | H12 | 120.7° | 122.8° |
| H1 | C5 | C6 | H2 | 1.4° | 0.0° |
| H5 | N | C1 | H6 | 114.7° | 170.6° |
| H6 | C1 | C2 | H7 | 144.5° | 0.0° |
| H6 | C1 | C2 | H8 | 3.7° | 145.1° |
| H6 | C1 | C3 | H9 | 3.2° | 145.0° |
| H6 | C1 | C3 | H10 | 144.4° | 0.0° |
| H7 | C2 | C3 | H9 | 141.0° | 145.1° |
| H7 | C2 | C3 | H10 | 0.2° | 0.1° |
| H8 | C2 | C3 | H9 | 0.2° | 0.1° |
| H8 | C2 | C3 | H10 | 140.9° | 145.0° |
