UKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| O2 | C5 | doub | 1.21Å | 1.22Å | |
| N1 | C1 | sing | 1.34Å | 1.39Å | |
| N1 | C4 | sing | 1.47Å | 1.50Å | |
| N1 | C6 | sing | 1.47Å | 1.37Å | |
| C1 | C2 | sing | 1.51Å | 1.58Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C3 | C4 | sing | 1.54Å | 1.61Å | |
| C5 | N2 | sing | 1.35Å | 1.38Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.51Å | 1.71Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | 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) |
| O1 | C1 | N1 | 123.5° | 124.9° |
| O1 | C1 | C2 | 125.4° | 125.0° |
| O2 | C5 | N2 | 119.7° | 120.0° |
| O2 | C5 | C6 | 121.8° | 120.0° |
| C1 | N1 | C4 | 110.8° | 111.3° |
| C1 | N1 | C6 | 128.7° | 124.4° |
| N1 | C1 | C2 | 111.0° | 110.1° |
| C4 | N1 | C6 | 120.3° | 124.4° |
| N1 | C4 | C3 | 107.0° | 105.5° |
| N1 | C4 | H4 | 110.1° | 110.2° |
| N1 | C4 | H13 | 110.1° | 110.2° |
| N1 | C6 | C7 | 114.9° | 109.4° |
| N1 | C6 | C5 | 105.8° | 109.5° |
| N1 | C6 | H5 | 113.5° | 109.5° |
| C1 | C2 | C3 | 105.6° | 104.2° |
| C1 | C2 | H1 | 110.4° | 110.5° |
| C1 | C2 | H2 | 110.4° | 110.5° |
| C2 | C3 | C4 | 105.1° | 101.8° |
| C3 | C2 | H1 | 110.4° | 110.5° |
| C3 | C2 | H2 | 110.4° | 110.5° |
| C2 | C3 | H3 | 110.6° | 110.9° |
| C2 | C3 | H14 | 110.6° | 111.0° |
| C4 | C3 | H3 | 110.6° | 111.0° |
| C3 | C4 | H4 | 110.1° | 110.3° |
| C3 | C4 | H13 | 110.1° | 110.3° |
| C4 | C3 | H14 | 110.5° | 111.0° |
| N2 | C5 | C6 | 118.6° | 120.0° |
| C5 | N2 | H11 | 120.0° | 120.0° |
| C5 | N2 | H12 | 120.0° | 120.0° |
| C6 | C7 | C8 | 112.7° | 109.5° |
| C7 | C6 | C5 | 102.6° | 109.5° |
| C7 | C6 | H5 | 110.5° | 109.5° |
| C6 | C7 | H6 | 108.7° | 109.5° |
| C6 | C7 | H7 | 108.7° | 109.4° |
| C8 | C7 | H6 | 108.6° | 109.5° |
| C8 | C7 | H7 | 108.7° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.4° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C5 | C6 | H5 | 108.6° | 109.5° |
| H1 | C2 | H2 | 109.5° | 110.5° |
| H3 | C3 | H14 | 109.5° | 110.9° |
| H4 | C4 | H13 | 109.5° | 110.3° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H8 | C8 | H10 | 109.4° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.4° |
| H11 | N2 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C2 | 177.8° | 180.0° |
| O1 | C1 | N1 | C4 | 176.6° | 179.6° |
| O1 | C1 | N1 | C6 | 0.6° | 0.1° |
| O1 | C1 | C2 | C3 | 179.1° | 163.7° |
| O1 | C1 | C2 | H1 | 59.7° | 45.0° |
| O1 | C1 | C2 | H2 | 61.5° | 77.6° |
| O2 | C5 | C6 | N1 | 66.5° | 0.0° |
| O2 | C5 | N2 | C6 | 178.6° | 179.9° |
| O2 | C5 | C6 | C7 | 54.2° | 119.9° |
| O2 | C5 | C6 | H5 | 171.3° | 120.0° |
| O2 | C5 | N2 | H11 | 0.0° | 0.1° |
| O2 | C5 | N2 | H12 | 180.0° | 180.0° |
| C1 | N1 | C4 | C6 | 176.4° | 179.7° |
| N1 | C1 | C2 | C3 | 1.4° | 16.2° |
| C1 | N1 | C4 | C3 | 7.4° | 17.0° |
| C1 | N1 | C6 | C7 | 166.4° | 60.0° |
| C1 | N1 | C6 | C5 | 81.1° | 60.0° |
| N1 | C1 | C2 | H1 | 118.0° | 135.0° |
| N1 | C1 | C2 | H2 | 120.7° | 102.4° |
| C1 | N1 | C4 | H4 | 112.2° | 102.0° |
| C1 | N1 | C6 | H5 | 37.9° | 179.9° |
| C1 | N1 | C4 | H13 | 127.0° | 136.0° |
| C4 | N1 | C1 | C2 | 5.6° | 0.4° |
| N1 | C4 | C3 | C2 | 6.2° | 25.4° |
| N1 | C4 | C3 | H4 | 119.6° | 119.0° |
| N1 | C4 | C3 | H13 | 119.6° | 119.0° |
| C4 | N1 | C6 | C7 | 17.9° | 119.7° |
| C4 | N1 | C6 | C5 | 94.6° | 120.3° |
| N1 | C4 | C3 | H3 | 113.1° | 92.7° |
| N1 | C4 | H4 | H13 | 121.2° | 121.9° |
| C4 | N1 | C6 | H5 | 146.4° | 0.2° |
| N1 | C4 | C3 | H14 | 125.5° | 143.5° |
| C6 | N1 | C1 | C2 | 178.4° | 179.8° |
| C6 | N1 | C4 | C3 | 176.2° | 163.3° |
| N1 | C6 | C5 | N2 | 112.1° | 180.0° |
| N1 | C6 | C7 | C5 | 114.3° | 120.0° |
| N1 | C6 | C7 | H5 | 130.0° | 120.0° |
| N1 | C6 | C7 | C8 | 137.3° | 65.0° |
| N1 | C6 | C5 | H5 | 122.2° | 120.0° |
| C6 | N1 | C4 | H4 | 64.2° | 77.7° |
| N1 | C6 | C7 | H6 | 16.8° | 55.0° |
| N1 | C6 | C7 | H7 | 102.3° | 175.0° |
| C6 | N1 | C4 | H13 | 56.6° | 44.2° |
| C1 | C2 | C3 | H1 | 119.4° | 118.7° |
| C1 | C2 | C3 | H2 | 119.4° | 118.6° |
| C1 | C2 | C3 | C4 | 3.0° | 24.8° |
| C1 | C2 | H1 | H2 | 121.8° | 122.6° |
| C1 | C2 | C3 | H3 | 116.3° | 93.3° |
| C1 | C2 | C3 | H14 | 122.3° | 142.9° |
| C2 | C3 | C4 | H3 | 119.3° | 118.1° |
| C2 | C3 | C4 | H14 | 119.3° | 118.1° |
| C3 | C2 | H1 | H2 | 121.8° | 122.6° |
| C2 | C3 | H3 | H14 | 122.0° | 123.8° |
| C2 | C3 | C4 | H4 | 113.4° | 93.6° |
| C2 | C3 | C4 | H13 | 125.8° | 144.4° |
| C4 | C3 | C2 | H1 | 122.4° | 143.5° |
| C4 | C3 | C2 | H2 | 116.4° | 93.9° |
| C4 | C3 | H3 | H14 | 122.0° | 123.9° |
| C3 | C4 | H4 | H13 | 121.1° | 122.0° |
| N2 | C5 | C6 | C7 | 127.2° | 60.0° |
| N2 | C5 | C6 | H5 | 10.1° | 60.0° |
| C5 | N2 | H11 | H12 | 180.0° | 179.9° |
| C6 | C7 | C8 | H6 | 120.5° | 120.0° |
| C6 | C7 | C8 | H7 | 120.5° | 119.9° |
| C7 | C6 | C5 | H5 | 117.1° | 120.0° |
| C6 | C7 | H6 | H7 | 118.6° | 119.9° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | H9 | 60.0° | 60.0° |
| C6 | C7 | C8 | H10 | 60.0° | 60.0° |
| C8 | C7 | C6 | C5 | 108.4° | 175.0° |
| C8 | C7 | C6 | H5 | 7.3° | 55.0° |
| C8 | C7 | H6 | H7 | 118.5° | 120.0° |
| C7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C7 | C8 | H8 | H10 | 120.0° | 120.1° |
| C7 | C8 | H9 | H10 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6 | 131.1° | 64.9° |
| C5 | C6 | C7 | H7 | 12.0° | 55.0° |
| C6 | C5 | N2 | H11 | 178.6° | 179.9° |
| C6 | C5 | N2 | H12 | 1.4° | 0.0° |
| H1 | C2 | C3 | H3 | 3.1° | 25.4° |
| H1 | C2 | C3 | H14 | 118.3° | 98.4° |
| H2 | C2 | C3 | H3 | 124.3° | 148.0° |
| H2 | C2 | C3 | H14 | 2.9° | 24.3° |
| H3 | C3 | C4 | H4 | 127.3° | 148.3° |
| H3 | C3 | C4 | H13 | 6.5° | 26.3° |
| H4 | C4 | C3 | H14 | 5.9° | 24.5° |
| H5 | C6 | C7 | H6 | 113.2° | 175.0° |
| H5 | C6 | C7 | H7 | 127.7° | 65.0° |
| H6 | C7 | C8 | H8 | 59.5° | 60.0° |
| H6 | C7 | C8 | H9 | 179.5° | 180.0° |
| H6 | C7 | C8 | H10 | 60.5° | 60.0° |
| H7 | C7 | C8 | H8 | 59.6° | 60.0° |
| H7 | C7 | C8 | H9 | 60.5° | 60.0° |
| H7 | C7 | C8 | H10 | 179.5° | 179.9° |
| H8 | C8 | H9 | H10 | 120.0° | 120.0° |
| H13 | C4 | C3 | H14 | 114.9° | 97.5° |
