NUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| N5 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.35Å | |
| N7 | S8 | sing | 1.66Å | 1.66Å | |
| S8 | C10 | sing | 1.76Å | 1.69Å | |
| S8 | O15 | doub | 1.42Å | 1.49Å | |
| S8 | O16 | doub | 1.42Å | 1.44Å | |
| C9 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.47Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C13 | doub | 1.40Å | 1.37Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | N17 | sing | 1.37Å | 1.40Å | |
| N17 | N18 | doub | 1.29Å | 1.27Å | |
| N18 | C19 | sing | 1.36Å | 1.41Å | |
| C19 | C20 | doub | 1.40Å | 1.43Å | Aromatic |
| C19 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.35Å | Aromatic |
| C21 | C23 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | N25 | sing | 1.39Å | 1.38Å | |
| C22 | C24 | doub | 1.39Å | 1.43Å | Aromatic |
| C22 | C28 | sing | 1.51Å | 1.50Å | |
| C23 | C24 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C26 | sing | 1.51Å | 1.50Å | |
| C24 | O27 | sing | 1.36Å | 1.31Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| N25 | HN2A | sing | 0.97Å | 1.00Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 119.6° | 119.3° |
| C1 | C2 | C4 | 118.5° | 118.5° |
| C2 | C1 | H1 | 120.2° | 120.3° |
| C1 | C2 | H2 | 120.7° | 120.7° |
| C1 | C3 | N5 | 121.4° | 120.9° |
| C3 | C1 | H1 | 120.2° | 120.3° |
| C1 | C3 | H3 | 119.3° | 119.6° |
| C2 | C4 | C6 | 119.8° | 119.1° |
| C4 | C2 | H2 | 120.8° | 120.8° |
| C2 | C4 | H4 | 120.1° | 120.4° |
| C3 | N5 | C6 | 120.1° | 121.6° |
| N5 | C3 | H3 | 119.3° | 119.6° |
| C4 | C6 | N5 | 120.5° | 120.6° |
| C4 | C6 | N7 | 121.9° | 119.7° |
| C6 | C4 | H4 | 120.1° | 120.5° |
| N5 | C6 | N7 | 117.5° | 119.7° |
| C6 | N7 | S8 | 123.4° | 120.0° |
| C6 | N7 | HN7 | 105.9° | 120.0° |
| N7 | S8 | C10 | 109.9° | 107.2° |
| N7 | S8 | O15 | 119.5° | 106.4° |
| N7 | S8 | O16 | 103.8° | 106.4° |
| S8 | N7 | HN7 | 105.9° | 120.0° |
| C10 | S8 | O15 | 96.7° | 106.4° |
| C10 | S8 | O16 | 102.3° | 106.4° |
| S8 | C10 | C9 | 121.7° | 119.8° |
| S8 | C10 | C12 | 122.4° | 119.8° |
| O15 | S8 | O16 | 122.6° | 123.1° |
| C10 | C9 | C11 | 121.7° | 120.2° |
| C9 | C10 | C12 | 115.9° | 120.3° |
| C10 | C9 | H9 | 119.2° | 119.9° |
| C9 | C11 | C13 | 118.4° | 119.8° |
| C11 | C9 | H9 | 119.1° | 119.9° |
| C9 | C11 | H11 | 120.8° | 120.1° |
| C10 | C12 | C14 | 121.4° | 120.2° |
| C10 | C12 | H12 | 119.3° | 119.9° |
| C11 | C13 | C14 | 120.9° | 119.7° |
| C11 | C13 | N17 | 121.4° | 120.2° |
| C13 | C11 | H11 | 120.8° | 120.1° |
| C12 | C14 | C13 | 121.6° | 119.8° |
| C14 | C12 | H12 | 119.3° | 119.9° |
| C12 | C14 | H14 | 119.2° | 120.1° |
| C14 | C13 | N17 | 117.6° | 120.2° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| C13 | N17 | N18 | 119.3° | 120.0° |
| N17 | N18 | C19 | 118.6° | 120.0° |
| N18 | C19 | C20 | 123.0° | 120.2° |
| N18 | C19 | C21 | 119.7° | 120.2° |
| C20 | C19 | C21 | 117.2° | 119.6° |
| C19 | C20 | C22 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 119.9° |
| C19 | C21 | C23 | 122.5° | 119.7° |
| C19 | C21 | N25 | 118.1° | 120.1° |
| C20 | C22 | C24 | 120.5° | 120.3° |
| C20 | C22 | C28 | 119.4° | 119.8° |
| C22 | C20 | H20 | 120.0° | 120.1° |
| C23 | C21 | N25 | 119.4° | 120.2° |
| C21 | C23 | C24 | 119.5° | 120.1° |
| C21 | C23 | C26 | 122.9° | 120.0° |
| C21 | N25 | HN25 | 109.5° | 120.0° |
| C21 | N25 | HN2A | 109.5° | 120.0° |
| C24 | C22 | C28 | 120.0° | 119.8° |
| C22 | C24 | C23 | 119.9° | 120.3° |
| C22 | C24 | O27 | 119.7° | 119.8° |
| C22 | C28 | H28 | 109.5° | 109.5° |
| C22 | C28 | H28A | 109.5° | 109.5° |
| C22 | C28 | H28B | 109.5° | 109.4° |
| C24 | C23 | C26 | 117.6° | 119.9° |
| C23 | C24 | O27 | 120.2° | 119.9° |
| C23 | C26 | H26 | 109.5° | 109.4° |
| C23 | C26 | H26A | 109.5° | 109.5° |
| C23 | C26 | H26B | 109.4° | 109.5° |
| C24 | O27 | HO27 | 109.5° | 114.0° |
| HN25 | N25 | HN2A | 109.5° | 120.0° |
| H26 | C26 | H26A | 109.4° | 109.4° |
| H26 | C26 | H26B | 109.5° | 109.4° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| H28 | C28 | H28A | 109.5° | 109.4° |
| H28 | C28 | H28B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.8° |
| C1 | C2 | C4 | H2 | 180.0° | 179.9° |
| C2 | C1 | C3 | N5 | 0.8° | 0.1° |
| C1 | C2 | C4 | C6 | 1.4° | 0.0° |
| C2 | C1 | C3 | H3 | 179.2° | 180.0° |
| C1 | C2 | C4 | H4 | 178.5° | 180.0° |
| C3 | C1 | C2 | C4 | 0.6° | 0.0° |
| C1 | C3 | N5 | H3 | 180.0° | 179.9° |
| C1 | C3 | N5 | C6 | 1.2° | 0.1° |
| C3 | C1 | C2 | H2 | 179.4° | 179.9° |
| C2 | C4 | C6 | H4 | 180.0° | 180.0° |
| C2 | C4 | C6 | N5 | 1.1° | 0.0° |
| C2 | C4 | C6 | N7 | 178.6° | 180.0° |
| C4 | C2 | C1 | H1 | 179.4° | 179.8° |
| C3 | N5 | C6 | C4 | 0.3° | 0.1° |
| C3 | N5 | C6 | N7 | 180.0° | 179.9° |
| N5 | C3 | C1 | H1 | 179.2° | 179.7° |
| C4 | C6 | N5 | N7 | 179.7° | 180.0° |
| C4 | C6 | N7 | S8 | 9.7° | 180.0° |
| C6 | C4 | C2 | H2 | 178.6° | 180.0° |
| C4 | C6 | N7 | HN7 | 131.6° | 0.0° |
| N5 | C6 | N7 | S8 | 170.0° | 0.0° |
| C6 | N5 | C3 | H3 | 178.8° | 180.0° |
| N5 | C6 | C4 | H4 | 178.9° | 180.0° |
| N5 | C6 | N7 | HN7 | 48.1° | 180.0° |
| C6 | N7 | S8 | HN7 | 121.9° | 180.0° |
| C6 | N7 | S8 | C10 | 75.5° | 65.0° |
| C6 | N7 | S8 | O15 | 34.9° | 178.5° |
| C6 | N7 | S8 | O16 | 175.8° | 48.5° |
| N7 | C6 | C4 | H4 | 1.4° | 0.0° |
| N7 | S8 | C10 | O15 | 124.7° | 113.6° |
| N7 | S8 | C10 | O16 | 109.8° | 113.6° |
| N7 | S8 | O15 | O16 | 133.4° | 123.0° |
| N7 | S8 | C10 | C9 | 112.7° | 90.0° |
| N7 | S8 | C10 | C12 | 68.1° | 90.0° |
| C10 | S8 | O15 | O16 | 109.2° | 122.9° |
| S8 | C10 | C9 | C12 | 179.3° | 180.0° |
| S8 | C10 | C9 | C11 | 178.6° | 180.0° |
| S8 | C10 | C12 | C14 | 178.9° | 180.0° |
| C10 | S8 | N7 | HN7 | 46.4° | 115.0° |
| S8 | C10 | C9 | H9 | 1.4° | 0.3° |
| S8 | C10 | C12 | H12 | 1.2° | 0.0° |
| O15 | S8 | C10 | C9 | 12.1° | 23.6° |
| O15 | S8 | C10 | C12 | 167.2° | 156.5° |
| O15 | S8 | N7 | HN7 | 156.8° | 1.5° |
| O16 | S8 | C10 | C9 | 137.5° | 156.5° |
| O16 | S8 | C10 | C12 | 41.7° | 23.6° |
| O16 | S8 | N7 | HN7 | 62.3° | 131.5° |
| C10 | C9 | C11 | H9 | 180.0° | 179.7° |
| C10 | C9 | C11 | C13 | 0.9° | 0.0° |
| C9 | C10 | C12 | C14 | 1.9° | 0.0° |
| C10 | C9 | C11 | H11 | 179.2° | 180.0° |
| C9 | C10 | C12 | H12 | 178.1° | 180.0° |
| C11 | C9 | C10 | C12 | 2.1° | 0.0° |
| C9 | C11 | C13 | H11 | 180.0° | 179.9° |
| C9 | C11 | C13 | C14 | 0.7° | 0.0° |
| C9 | C11 | C13 | N17 | 176.1° | 180.0° |
| C10 | C12 | C14 | H12 | 180.0° | 180.0° |
| C10 | C12 | C14 | C13 | 0.5° | 0.1° |
| C12 | C10 | C9 | H9 | 177.9° | 179.7° |
| C10 | C12 | C14 | H14 | 179.5° | 180.0° |
| C11 | C13 | C14 | C12 | 0.9° | 0.0° |
| C11 | C13 | C14 | N17 | 176.9° | 180.0° |
| C11 | C13 | N17 | N18 | 5.9° | 179.9° |
| C13 | C11 | C9 | H9 | 179.1° | 179.7° |
| C11 | C13 | C14 | H14 | 179.1° | 180.0° |
| C12 | C14 | C13 | H14 | 180.0° | 180.0° |
| C12 | C14 | C13 | N17 | 176.0° | 180.0° |
| C14 | C13 | N17 | N18 | 177.3° | 0.1° |
| C14 | C13 | C11 | H11 | 179.3° | 180.0° |
| C13 | C14 | C12 | H12 | 179.5° | 180.0° |
| C13 | N17 | N18 | C19 | 175.3° | 180.0° |
| N17 | C13 | C11 | H11 | 4.0° | 0.1° |
| N17 | C13 | C14 | H14 | 4.0° | 0.0° |
| N17 | N18 | C19 | C20 | 0.0° | 0.0° |
| N17 | N18 | C19 | C21 | 175.9° | 179.8° |
| N18 | C19 | C20 | C21 | 175.9° | 179.7° |
| N18 | C19 | C20 | C22 | 177.3° | 180.0° |
| N18 | C19 | C21 | C23 | 178.8° | 180.0° |
| N18 | C19 | C21 | N25 | 0.3° | 0.0° |
| N18 | C19 | C20 | H20 | 2.7° | 0.0° |
| C19 | C20 | C22 | H20 | 180.0° | 180.0° |
| C20 | C19 | C21 | C23 | 2.7° | 0.3° |
| C20 | C19 | C21 | N25 | 176.4° | 179.7° |
| C19 | C20 | C22 | C24 | 7.6° | 0.0° |
| C19 | C20 | C22 | C28 | 176.4° | 180.0° |
| C21 | C19 | C20 | C22 | 6.7° | 0.3° |
| C19 | C21 | C23 | N25 | 179.1° | 180.0° |
| C19 | C21 | C23 | C24 | 0.5° | 0.0° |
| C19 | C21 | C23 | C26 | 178.6° | 180.0° |
| C21 | C19 | C20 | H20 | 173.3° | 179.7° |
| C19 | C21 | N25 | HN25 | 180.0° | 0.0° |
| C19 | C21 | N25 | HN2A | 60.0° | 180.0° |
| C20 | C22 | C24 | C28 | 176.0° | 180.0° |
| C20 | C22 | C24 | C23 | 4.3° | 0.3° |
| C20 | C22 | C24 | O27 | 179.1° | 180.0° |
| C20 | C22 | C28 | H28 | 88.0° | 90.0° |
| C20 | C22 | C28 | H28A | 152.0° | 150.0° |
| C20 | C22 | C28 | H28B | 32.0° | 30.0° |
| C21 | C23 | C24 | C22 | 0.2° | 0.3° |
| C21 | C23 | C24 | C26 | 179.1° | 180.0° |
| C21 | C23 | C24 | O27 | 175.0° | 180.0° |
| C23 | C21 | N25 | HN25 | 0.9° | 180.0° |
| C23 | C21 | N25 | HN2A | 119.1° | 0.1° |
| C21 | C23 | C26 | H26 | 90.5° | 90.0° |
| C21 | C23 | C26 | H26A | 149.5° | 150.0° |
| C21 | C23 | C26 | H26B | 29.5° | 29.9° |
| N25 | C21 | C23 | C24 | 179.6° | 180.0° |
| N25 | C21 | C23 | C26 | 0.5° | 0.0° |
| C21 | N25 | HN25 | HN2A | 120.0° | 179.9° |
| C22 | C24 | C23 | O27 | 174.8° | 179.7° |
| C22 | C24 | C23 | C26 | 179.3° | 179.7° |
| C24 | C22 | C20 | H20 | 172.4° | 180.0° |
| C22 | C24 | O27 | HO27 | 180.0° | 90.0° |
| C24 | C22 | C28 | H28 | 88.0° | 90.0° |
| C24 | C22 | C28 | H28A | 32.0° | 30.0° |
| C24 | C22 | C28 | H28B | 152.0° | 150.0° |
| C28 | C22 | C24 | C23 | 179.7° | 179.7° |
| C28 | C22 | C24 | O27 | 4.9° | 0.0° |
| C28 | C22 | C20 | H20 | 3.6° | 0.0° |
| C22 | C28 | H28 | H28A | 120.0° | 120.0° |
| C22 | C28 | H28 | H28B | 120.0° | 120.0° |
| C22 | C28 | H28A | H28B | 120.0° | 120.0° |
| C24 | C23 | C26 | H26 | 90.4° | 90.0° |
| C24 | C23 | C26 | H26A | 29.6° | 30.0° |
| C24 | C23 | C26 | H26B | 149.6° | 150.1° |
| C23 | C24 | O27 | HO27 | 5.2° | 89.7° |
| C26 | C23 | C24 | O27 | 5.9° | 0.0° |
| C23 | C26 | H26 | H26A | 120.0° | 120.0° |
| C23 | C26 | H26 | H26B | 120.0° | 119.9° |
| C23 | C26 | H26A | H26B | 120.0° | 120.1° |
| H1 | C1 | C2 | H2 | 0.6° | 0.3° |
| H1 | C1 | C3 | H3 | 0.8° | 0.2° |
| H2 | C2 | C4 | H4 | 1.4° | 0.0° |
| H9 | C9 | C11 | H11 | 0.8° | 0.3° |
| H12 | C12 | C14 | H14 | 0.5° | 0.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
