UO2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | N23 | sing | 1.47Å | 1.47Å | |
| O27 | S22 | doub | 1.42Å | 1.49Å | |
| N23 | S22 | sing | 1.66Å | 1.72Å | |
| N23 | C25 | sing | 1.47Å | 1.48Å | |
| S22 | C18 | sing | 1.76Å | 1.78Å | |
| S22 | O26 | doub | 1.42Å | 1.49Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C2 | sing | 1.48Å | 1.40Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | N5 | sing | 1.40Å | 1.25Å | Aromatic |
| C9 | C3 | sing | 1.41Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.53Å | 1.55Å | |
| N5 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| N10 | C8 | sing | 1.40Å | 1.36Å | |
| N10 | C11 | sing | 1.35Å | 1.34Å | |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.41Å | 1.37Å | Aromatic |
| C13 | C11 | sing | 1.51Å | 1.54Å | |
| C13 | N14 | sing | 1.47Å | 1.47Å | |
| C11 | O12 | doub | 1.21Å | 1.23Å | |
| C7 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| N10 | H19 | sing | 0.97Å | 1.00Å | |
| N14 | H20 | sing | 1.01Å | 1.00Å | |
| N14 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | N23 | S22 | 118.7° | 120.0° |
| C24 | N23 | C25 | 123.0° | 120.0° |
| N23 | C24 | H11 | 109.5° | 109.4° |
| N23 | C24 | H12 | 109.5° | 109.5° |
| N23 | C24 | H13 | 109.4° | 109.4° |
| O27 | S22 | N23 | 106.2° | 106.4° |
| O27 | S22 | C18 | 113.4° | 106.4° |
| O27 | S22 | O26 | 116.6° | 123.2° |
| S22 | N23 | C25 | 118.3° | 120.0° |
| N23 | S22 | C18 | 97.6° | 107.2° |
| N23 | S22 | O26 | 115.1° | 106.4° |
| N23 | C25 | H14 | 109.5° | 109.5° |
| N23 | C25 | H15 | 109.4° | 109.5° |
| N23 | C25 | H16 | 109.5° | 109.5° |
| C18 | S22 | O26 | 106.4° | 106.4° |
| S22 | C18 | C19 | 119.4° | 119.9° |
| S22 | C18 | C17 | 119.5° | 119.9° |
| C18 | C19 | C20 | 118.7° | 120.3° |
| C19 | C18 | C17 | 121.0° | 120.1° |
| C18 | C19 | H17 | 120.7° | 119.8° |
| C19 | C20 | C21 | 120.3° | 120.2° |
| C19 | C20 | H9 | 119.9° | 119.9° |
| C20 | C19 | H17 | 120.7° | 119.9° |
| C18 | C17 | C16 | 120.5° | 119.9° |
| C18 | C17 | H8 | 119.7° | 120.1° |
| C20 | C21 | C16 | 121.9° | 119.9° |
| C21 | C20 | H9 | 119.8° | 119.9° |
| C20 | C21 | H10 | 119.0° | 120.1° |
| C17 | C16 | C21 | 117.4° | 119.6° |
| C17 | C16 | C2 | 125.6° | 120.2° |
| C16 | C17 | H8 | 119.8° | 120.0° |
| C21 | C16 | C2 | 116.7° | 120.2° |
| C16 | C21 | H10 | 119.0° | 120.1° |
| C16 | C2 | N1 | 123.6° | 126.2° |
| C16 | C2 | C3 | 131.0° | 126.3° |
| N1 | C2 | C3 | 105.1° | 107.5° |
| C2 | N1 | N5 | 113.1° | 109.9° |
| C2 | N1 | H1 | 123.4° | 125.1° |
| C2 | C3 | C9 | 138.0° | 134.7° |
| C2 | C3 | C4 | 104.3° | 106.4° |
| N1 | N5 | C4 | 108.8° | 109.3° |
| N5 | N1 | H1 | 123.4° | 125.1° |
| C3 | C9 | C8 | 121.6° | 119.5° |
| C9 | C3 | C4 | 117.6° | 119.0° |
| C3 | C9 | H18 | 119.2° | 120.2° |
| C9 | C8 | N10 | 122.6° | 119.3° |
| C9 | C8 | C7 | 119.5° | 121.5° |
| C8 | C9 | H18 | 119.2° | 120.3° |
| C3 | C4 | N5 | 108.5° | 107.0° |
| C3 | C4 | C6 | 121.5° | 118.6° |
| C15 | C13 | C11 | 115.2° | 109.5° |
| C15 | C13 | N14 | 110.3° | 109.5° |
| C15 | C13 | H4 | 105.9° | 109.4° |
| C13 | C15 | H5 | 109.5° | 109.5° |
| C13 | C15 | H6 | 109.5° | 109.4° |
| C13 | C15 | H7 | 109.5° | 109.5° |
| N5 | C4 | C6 | 129.9° | 134.4° |
| C8 | N10 | C11 | 125.1° | 120.0° |
| N10 | C8 | C7 | 117.8° | 119.2° |
| C8 | N10 | H19 | 117.4° | 120.0° |
| N10 | C11 | C13 | 114.6° | 120.0° |
| N10 | C11 | O12 | 123.1° | 120.0° |
| C11 | N10 | H19 | 117.4° | 120.0° |
| C8 | C7 | C6 | 118.9° | 121.7° |
| C8 | C7 | H3 | 120.5° | 119.2° |
| C4 | C6 | C7 | 120.8° | 119.7° |
| C4 | C6 | H2 | 119.6° | 120.1° |
| C11 | C13 | N14 | 112.0° | 109.5° |
| C13 | C11 | O12 | 121.5° | 120.0° |
| C11 | C13 | H4 | 106.0° | 109.5° |
| N14 | C13 | H4 | 106.8° | 109.5° |
| C13 | N14 | H20 | 109.5° | 111.0° |
| C13 | N14 | H21 | 109.5° | 111.0° |
| C7 | C6 | H2 | 119.6° | 120.2° |
| C6 | C7 | H3 | 120.6° | 119.1° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.4° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.4° |
| H11 | C24 | H13 | 109.5° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.4° |
| H14 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H20 | N14 | H21 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | N23 | S22 | O27 | 23.6° | 23.5° |
| C24 | N23 | S22 | C25 | 179.3° | 180.0° |
| C24 | N23 | S22 | C18 | 93.6° | 90.0° |
| C24 | N23 | S22 | O26 | 154.2° | 156.5° |
| N23 | C24 | H11 | H12 | 120.0° | 120.0° |
| N23 | C24 | H11 | H13 | 120.0° | 120.0° |
| N23 | C24 | H12 | H13 | 120.0° | 120.0° |
| C24 | N23 | C25 | H14 | 180.0° | 0.1° |
| C24 | N23 | C25 | H15 | 60.0° | 120.0° |
| C24 | N23 | C25 | H16 | 60.0° | 120.0° |
| O27 | S22 | N23 | C18 | 117.2° | 113.5° |
| O27 | S22 | N23 | O26 | 130.7° | 132.9° |
| O27 | S22 | N23 | C25 | 157.1° | 156.5° |
| O27 | S22 | C18 | O26 | 129.6° | 132.9° |
| O27 | S22 | C18 | C19 | 10.5° | 23.6° |
| O27 | S22 | C18 | C17 | 174.2° | 156.5° |
| N23 | S22 | C18 | O26 | 119.1° | 113.6° |
| N23 | S22 | C18 | C19 | 100.8° | 90.0° |
| N23 | S22 | C18 | C17 | 74.5° | 90.0° |
| S22 | N23 | C24 | H11 | 180.0° | 90.0° |
| S22 | N23 | C24 | H12 | 60.0° | 150.0° |
| S22 | N23 | C24 | H13 | 60.0° | 30.0° |
| S22 | N23 | C25 | H14 | 0.7° | 179.9° |
| S22 | N23 | C25 | H15 | 120.7° | 60.0° |
| S22 | N23 | C25 | H16 | 119.3° | 60.0° |
| C25 | N23 | S22 | C18 | 85.7° | 90.0° |
| C25 | N23 | S22 | O26 | 26.5° | 23.5° |
| C25 | N23 | C24 | H11 | 0.7° | 90.0° |
| C25 | N23 | C24 | H12 | 120.7° | 30.0° |
| C25 | N23 | C24 | H13 | 119.3° | 150.0° |
| N23 | C25 | H14 | H15 | 120.0° | 120.0° |
| N23 | C25 | H14 | H16 | 120.0° | 120.0° |
| N23 | C25 | H15 | H16 | 120.0° | 120.1° |
| S22 | C18 | C19 | C17 | 175.3° | 180.0° |
| S22 | C18 | C19 | C20 | 178.4° | 180.0° |
| S22 | C18 | C17 | C16 | 179.3° | 180.0° |
| S22 | C18 | C17 | H8 | 0.7° | 0.3° |
| S22 | C18 | C19 | H17 | 1.6° | 0.0° |
| O26 | S22 | C18 | C19 | 140.1° | 156.5° |
| O26 | S22 | C18 | C17 | 44.6° | 23.6° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 2.8° | 0.3° |
| C19 | C18 | C17 | C16 | 4.0° | 0.0° |
| C19 | C18 | C17 | H8 | 176.0° | 179.7° |
| C18 | C19 | C20 | H9 | 177.2° | 179.7° |
| C20 | C19 | C18 | C17 | 3.1° | 0.0° |
| C19 | C20 | C21 | H9 | 180.0° | 179.4° |
| C19 | C20 | C21 | C16 | 3.5° | 0.5° |
| C19 | C20 | C21 | H10 | 176.6° | 179.4° |
| C18 | C17 | C16 | H8 | 180.0° | 179.7° |
| C18 | C17 | C16 | C21 | 4.4° | 0.3° |
| C18 | C17 | C16 | C2 | 177.5° | 179.7° |
| C17 | C18 | C19 | H17 | 176.9° | 180.0° |
| C20 | C21 | C16 | C17 | 4.2° | 0.5° |
| C20 | C21 | C16 | H10 | 180.0° | 180.0° |
| C20 | C21 | C16 | C2 | 177.9° | 179.4° |
| C21 | C20 | C19 | H17 | 177.2° | 179.8° |
| C17 | C16 | C21 | C2 | 173.8° | 179.9° |
| C17 | C16 | C2 | N1 | 174.4° | 45.0° |
| C17 | C16 | C2 | C3 | 1.1° | 135.0° |
| C17 | C16 | C21 | H10 | 175.8° | 179.4° |
| C21 | C16 | C2 | N1 | 1.2° | 135.1° |
| C21 | C16 | C2 | C3 | 172.1° | 45.0° |
| C21 | C16 | C17 | H8 | 175.6° | 180.0° |
| C16 | C21 | C20 | H9 | 176.5° | 180.0° |
| C16 | C2 | N1 | C3 | 174.8° | 180.0° |
| C16 | C2 | N1 | N5 | 174.5° | 180.0° |
| C16 | C2 | C3 | C9 | 7.7° | 0.1° |
| C16 | C2 | C3 | C4 | 175.6° | 180.0° |
| C16 | C2 | N1 | H1 | 5.5° | 0.3° |
| C2 | C16 | C17 | H8 | 2.5° | 0.0° |
| C2 | C16 | C21 | H10 | 2.1° | 0.6° |
| C2 | N1 | N5 | H1 | 180.0° | 179.7° |
| N1 | C2 | C3 | C9 | 178.1° | 180.0° |
| N1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C2 | N1 | N5 | C4 | 2.0° | 0.0° |
| C3 | C2 | N1 | N5 | 0.3° | 0.0° |
| C2 | C3 | C9 | C4 | 176.4° | 179.9° |
| C2 | C3 | C9 | C8 | 178.0° | 180.0° |
| C2 | C3 | C4 | N5 | 2.6° | 0.0° |
| C2 | C3 | C4 | C6 | 179.2° | 180.0° |
| C3 | C2 | N1 | H1 | 179.7° | 179.7° |
| C2 | C3 | C9 | H18 | 2.0° | 0.1° |
| N1 | N5 | C4 | C3 | 2.8° | 0.0° |
| N1 | N5 | C4 | C6 | 179.1° | 180.0° |
| C3 | C9 | C8 | H18 | 180.0° | 179.9° |
| C9 | C3 | C4 | N5 | 179.9° | 180.0° |
| C3 | C9 | C8 | N10 | 175.4° | 179.9° |
| C3 | C9 | C8 | C7 | 1.4° | 0.0° |
| C9 | C3 | C4 | C6 | 1.7° | 0.0° |
| C8 | C9 | C3 | C4 | 1.6° | 0.0° |
| C9 | C8 | N10 | C7 | 176.8° | 179.9° |
| C9 | C8 | N10 | C11 | 138.8° | 145.9° |
| C9 | C8 | C7 | C6 | 1.1° | 0.0° |
| C9 | C8 | C7 | H3 | 178.9° | 179.9° |
| C9 | C8 | N10 | H19 | 41.2° | 34.0° |
| C3 | C4 | N5 | C6 | 178.1° | 180.0° |
| C3 | C4 | C6 | C7 | 1.5° | 0.0° |
| C3 | C4 | C6 | H2 | 178.6° | 180.0° |
| C4 | C3 | C9 | H18 | 178.3° | 179.9° |
| C15 | C13 | C11 | N10 | 62.4° | 60.0° |
| C15 | C13 | C11 | N14 | 127.2° | 120.0° |
| C15 | C13 | C11 | H4 | 116.7° | 120.0° |
| C15 | C13 | N14 | H4 | 114.7° | 120.0° |
| C15 | C13 | C11 | O12 | 127.5° | 120.0° |
| C13 | C15 | H5 | H6 | 120.0° | 120.0° |
| C13 | C15 | H5 | H7 | 120.0° | 120.0° |
| C13 | C15 | H6 | H7 | 120.0° | 120.0° |
| C15 | C13 | N14 | H20 | 180.0° | 60.0° |
| C15 | C13 | N14 | H21 | 60.0° | 176.0° |
| N5 | C4 | C6 | C7 | 179.3° | 180.0° |
| C4 | N5 | N1 | H1 | 178.1° | 179.7° |
| N5 | C4 | C6 | H2 | 0.7° | 0.0° |
| C8 | N10 | C11 | H19 | 180.0° | 180.0° |
| C8 | N10 | C11 | C13 | 168.9° | 174.7° |
| C8 | N10 | C11 | O12 | 1.1° | 5.3° |
| N10 | C8 | C7 | C6 | 175.9° | 179.9° |
| N10 | C8 | C7 | H3 | 4.1° | 0.0° |
| N10 | C8 | C9 | H18 | 4.6° | 0.0° |
| C11 | N10 | C8 | C7 | 44.4° | 34.1° |
| N10 | C11 | C13 | O12 | 170.2° | 180.0° |
| N10 | C11 | C13 | N14 | 170.5° | 180.0° |
| N10 | C11 | C13 | H4 | 54.4° | 60.0° |
| C8 | C7 | C6 | C4 | 1.1° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | H2 | 178.9° | 180.0° |
| C7 | C8 | C9 | H18 | 178.6° | 179.9° |
| C7 | C8 | N10 | H19 | 135.6° | 145.9° |
| C4 | C6 | C7 | H2 | 180.0° | 180.0° |
| C4 | C6 | C7 | H3 | 178.9° | 180.0° |
| C11 | C13 | N14 | H4 | 115.6° | 120.0° |
| C11 | C13 | C15 | H5 | 180.0° | 60.0° |
| C11 | C13 | C15 | H6 | 60.0° | 60.0° |
| C11 | C13 | C15 | H7 | 60.0° | 180.0° |
| C13 | C11 | N10 | H19 | 11.1° | 5.3° |
| C11 | C13 | N14 | H20 | 50.2° | 180.0° |
| C11 | C13 | N14 | H21 | 69.7° | 56.1° |
| N14 | C13 | C11 | O12 | 0.3° | 0.0° |
| N14 | C13 | C15 | H5 | 51.9° | 60.0° |
| N14 | C13 | C15 | H6 | 68.1° | 180.0° |
| N14 | C13 | C15 | H7 | 172.0° | 60.0° |
| C13 | N14 | H20 | H21 | 120.0° | 124.0° |
| O12 | C11 | C13 | H4 | 115.8° | 120.1° |
| O12 | C11 | N10 | H19 | 178.9° | 174.7° |
| H2 | C6 | C7 | H3 | 1.1° | 0.0° |
| H4 | C13 | C15 | H5 | 63.3° | 180.0° |
| H4 | C13 | C15 | H6 | 176.7° | 60.0° |
| H4 | C13 | C15 | H7 | 56.8° | 60.0° |
| H4 | C13 | N14 | H20 | 65.3° | 60.0° |
| H4 | C13 | N14 | H21 | 174.7° | 64.0° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H9 | C20 | C21 | H10 | 3.5° | 0.0° |
| H9 | C20 | C19 | H17 | 2.9° | 0.3° |
| H11 | C24 | H12 | H13 | 120.0° | 120.1° |
| H14 | C25 | H15 | H16 | 120.0° | 120.0° |
