UXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.33Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.78Å | |
| C3 | C2 | sing | 1.44Å | 1.46Å | Aromatic |
| C2 | C7 | doub | 1.46Å | 1.48Å | Aromatic |
| C4 | C3 | sing | 1.45Å | 1.37Å | Aromatic |
| C10 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | C4 | sing | 1.46Å | 1.45Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C14 | sing | 1.48Å | 1.47Å | |
| C8 | C7 | sing | 1.39Å | 1.46Å | Aromatic |
| C7 | N11 | sing | 1.39Å | 1.37Å | |
| C9 | C8 | doub | 1.40Å | 1.46Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.49Å | Aromatic |
| C9 | N13 | sing | 1.39Å | 1.42Å | |
| N18 | C10 | sing | 1.39Å | 1.36Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| N13 | HN1B | sing | 0.97Å | 1.00Å | |
| O16 | C14 | doub | 1.22Å | 1.28Å | |
| C14 | N15 | sing | 1.35Å | 1.33Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| N15 | HN1C | sing | 0.97Å | 1.00Å | |
| O19 | C17 | doub | 1.22Å | 1.32Å | |
| C17 | N18 | sing | 1.36Å | 1.38Å | |
| C20 | N18 | sing | 1.47Å | 1.48Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 119.5° | 120.9° |
| N1 | C6 | C5 | 120.2° | 125.3° |
| N1 | C6 | C14 | 112.1° | 117.4° |
| N1 | C2 | C3 | 121.2° | 117.1° |
| N1 | C2 | C7 | 122.6° | 127.4° |
| CL1 | C8 | C7 | 112.8° | 118.0° |
| CL1 | C8 | C9 | 115.9° | 118.0° |
| C3 | C2 | C7 | 116.1° | 115.5° |
| C2 | C3 | C4 | 119.9° | 123.3° |
| C2 | C3 | C10 | 130.4° | 126.1° |
| C2 | C7 | C8 | 112.3° | 117.3° |
| C2 | C7 | N11 | 119.3° | 121.4° |
| C4 | C3 | C10 | 109.5° | 110.6° |
| C3 | C4 | C17 | 103.1° | 103.2° |
| C3 | C4 | C5 | 117.8° | 114.6° |
| C3 | C10 | C9 | 117.2° | 115.9° |
| C3 | C10 | N18 | 112.3° | 106.6° |
| C17 | C4 | C5 | 138.9° | 142.2° |
| C4 | C17 | O19 | 122.4° | 125.9° |
| C4 | C17 | N18 | 110.9° | 108.1° |
| C4 | C5 | C6 | 121.0° | 118.9° |
| C4 | C5 | H5 | 119.5° | 120.6° |
| C6 | C5 | H5 | 119.5° | 120.5° |
| C5 | C6 | C14 | 127.5° | 117.4° |
| C6 | C14 | O16 | 117.5° | 120.0° |
| C6 | C14 | N15 | 121.8° | 120.0° |
| C8 | C7 | N11 | 128.4° | 121.4° |
| C7 | C8 | C9 | 131.1° | 124.0° |
| C7 | N11 | HN11 | 109.5° | 120.0° |
| C7 | N11 | HN1A | 109.5° | 120.0° |
| C8 | C9 | C10 | 112.6° | 121.1° |
| C8 | C9 | N13 | 122.7° | 119.4° |
| C10 | C9 | N13 | 124.6° | 119.4° |
| C9 | C10 | N18 | 130.3° | 137.4° |
| C9 | N13 | HN13 | 109.5° | 120.0° |
| C9 | N13 | HN1B | 109.5° | 120.0° |
| C10 | N18 | C17 | 104.0° | 111.4° |
| C10 | N18 | C20 | 126.4° | 124.3° |
| HN11 | N11 | HN1A | 109.4° | 120.1° |
| HN13 | N13 | HN1B | 109.5° | 120.0° |
| O16 | C14 | N15 | 120.5° | 120.0° |
| C14 | N15 | HN15 | 120.0° | 120.0° |
| C14 | N15 | HN1C | 120.0° | 120.0° |
| HN15 | N15 | HN1C | 120.0° | 120.0° |
| O19 | C17 | N18 | 126.6° | 125.9° |
| C17 | N18 | C20 | 129.5° | 124.3° |
| N18 | C20 | H20 | 109.5° | 109.5° |
| N18 | C20 | H20A | 109.4° | 109.5° |
| N18 | C20 | H20B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | C3 | 5.5° | 0.1° |
| C6 | N1 | C2 | C7 | 178.6° | 179.9° |
| N1 | C6 | C5 | C4 | 5.9° | 0.2° |
| N1 | C6 | C5 | C14 | 174.4° | 179.8° |
| N1 | C6 | C5 | H5 | 174.1° | 179.9° |
| N1 | C6 | C14 | O16 | 174.0° | 179.8° |
| N1 | C6 | C14 | N15 | 1.2° | 0.1° |
| N1 | C2 | C3 | C7 | 176.2° | 180.0° |
| N1 | C2 | C3 | C4 | 5.0° | 0.0° |
| N1 | C2 | C3 | C10 | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 5.9° | 0.2° |
| C2 | N1 | C6 | C14 | 178.9° | 180.0° |
| N1 | C2 | C7 | C8 | 178.7° | 180.0° |
| N1 | C2 | C7 | N11 | 4.4° | 0.0° |
| CL1 | C8 | C7 | C2 | 178.0° | 180.0° |
| CL1 | C8 | C7 | C9 | 175.0° | 180.0° |
| CL1 | C8 | C7 | N11 | 5.5° | 0.0° |
| CL1 | C8 | C9 | C10 | 178.3° | 180.0° |
| CL1 | C8 | C9 | N13 | 3.6° | 0.0° |
| C2 | C3 | C4 | C10 | 175.9° | 180.0° |
| C2 | C3 | C4 | C17 | 178.9° | 180.0° |
| C2 | C3 | C4 | C5 | 4.7° | 0.0° |
| C3 | C2 | C7 | C8 | 2.5° | 0.0° |
| C3 | C2 | C7 | N11 | 179.5° | 180.0° |
| C2 | C3 | C10 | C9 | 4.4° | 0.0° |
| C2 | C3 | C10 | N18 | 179.7° | 180.0° |
| C7 | C2 | C3 | C4 | 178.8° | 180.0° |
| C7 | C2 | C3 | C10 | 3.8° | 0.0° |
| C2 | C7 | C8 | N11 | 176.6° | 180.0° |
| C2 | C7 | C8 | C9 | 3.0° | 0.0° |
| C2 | C7 | N11 | HN11 | 180.0° | 0.1° |
| C2 | C7 | N11 | HN1A | 60.0° | 180.0° |
| C3 | C4 | C17 | C5 | 175.1° | 180.0° |
| C3 | C4 | C5 | C6 | 5.3° | 0.0° |
| C3 | C4 | C5 | H5 | 174.7° | 180.0° |
| C4 | C3 | C10 | C9 | 179.7° | 180.0° |
| C4 | C3 | C10 | N18 | 4.4° | 0.0° |
| C3 | C4 | C17 | O19 | 177.3° | 180.0° |
| C3 | C4 | C17 | N18 | 0.9° | 0.0° |
| C10 | C3 | C4 | C17 | 3.0° | 0.0° |
| C10 | C3 | C4 | C5 | 179.4° | 180.0° |
| C3 | C10 | C9 | C8 | 3.5° | 0.0° |
| C3 | C10 | C9 | N18 | 175.0° | 180.0° |
| C3 | C10 | C9 | N13 | 178.4° | 180.0° |
| C3 | C10 | N18 | C17 | 3.6° | 0.0° |
| C3 | C10 | N18 | C20 | 179.6° | 180.0° |
| C17 | C4 | C5 | C6 | 179.9° | 179.9° |
| C17 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C17 | N18 | C10 | 1.6° | 0.0° |
| C4 | C17 | O19 | N18 | 177.9° | 180.0° |
| C4 | C17 | N18 | C20 | 177.4° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C14 | 179.7° | 180.0° |
| C5 | C4 | C17 | O19 | 2.2° | 0.1° |
| C5 | C4 | C17 | N18 | 176.0° | 180.0° |
| C5 | C6 | C14 | O16 | 0.8° | 0.0° |
| C5 | C6 | C14 | N15 | 176.0° | 180.0° |
| H5 | C5 | C6 | C14 | 0.3° | 0.1° |
| C6 | C14 | O16 | N15 | 175.2° | 179.9° |
| C6 | C14 | N15 | HN15 | 175.0° | 0.0° |
| C6 | C14 | N15 | HN1C | 5.0° | 180.0° |
| C7 | C8 | C9 | C10 | 3.4° | 0.0° |
| C7 | C8 | C9 | N13 | 178.5° | 180.0° |
| C8 | C7 | N11 | HN11 | 3.7° | 179.9° |
| C8 | C7 | N11 | HN1A | 123.6° | 0.0° |
| N11 | C7 | C8 | C9 | 179.5° | 180.0° |
| C7 | N11 | HN11 | HN1A | 120.0° | 179.9° |
| C8 | C9 | C10 | N13 | 178.0° | 180.0° |
| C8 | C9 | C10 | N18 | 178.6° | 180.0° |
| C8 | C9 | N13 | HN13 | 180.0° | 7.4° |
| C8 | C9 | N13 | HN1B | 60.0° | 172.7° |
| C10 | C9 | N13 | HN13 | 2.2° | 172.7° |
| C10 | C9 | N13 | HN1B | 122.2° | 7.3° |
| C9 | C10 | N18 | C17 | 178.8° | 180.0° |
| C9 | C10 | N18 | C20 | 5.2° | 0.0° |
| N13 | C9 | C10 | N18 | 3.4° | 0.0° |
| C9 | N13 | HN13 | HN1B | 120.0° | 180.0° |
| C10 | N18 | C17 | O19 | 179.7° | 180.0° |
| C10 | N18 | C17 | C20 | 175.8° | 180.0° |
| C10 | N18 | C20 | H20 | 180.0° | 84.2° |
| C10 | N18 | C20 | H20A | 60.0° | 35.8° |
| C10 | N18 | C20 | H20B | 60.0° | 155.8° |
| O16 | C14 | N15 | HN15 | 0.0° | 180.0° |
| O16 | C14 | N15 | HN1C | 180.0° | 0.1° |
| C14 | N15 | HN15 | HN1C | 180.0° | 180.0° |
| O19 | C17 | N18 | C20 | 4.5° | 0.0° |
| C17 | N18 | C20 | H20 | 5.1° | 95.8° |
| C17 | N18 | C20 | H20A | 125.0° | 144.2° |
| C17 | N18 | C20 | H20B | 115.0° | 24.2° |
| N18 | C20 | H20 | H20A | 120.0° | 120.0° |
| N18 | C20 | H20 | H20B | 120.0° | 120.0° |
| N18 | C20 | H20A | H20B | 120.0° | 120.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
