U2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N4 | sing | 1.42Å | 1.39Å | |
| CL1 | C7 | sing | 1.74Å | 1.74Å | |
| N4 | C15 | sing | 1.35Å | 1.32Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | O2 | doub | 1.21Å | 1.23Å | |
| C15 | C2 | sing | 1.51Å | 1.53Å | |
| C10 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C10 | N1 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| N1 | C11 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C11 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | N2 | sing | 1.38Å | 1.34Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| N2 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.51Å | 1.47Å | |
| C13 | C14 | doub | 1.31Å | 1.30Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N4 | C15 | 120.1° | 120.0° |
| O1 | N4 | H16 | 119.9° | 120.0° |
| N4 | O1 | H17 | 109.5° | 114.0° |
| CL1 | C7 | C8 | 118.2° | 119.5° |
| CL1 | C7 | C6 | 119.7° | 119.6° |
| N4 | C15 | O2 | 122.7° | 120.0° |
| N4 | C15 | C2 | 116.3° | 120.0° |
| C15 | N4 | H16 | 120.0° | 120.0° |
| C7 | C8 | C9 | 119.5° | 121.1° |
| C8 | C7 | C6 | 122.0° | 120.9° |
| C7 | C8 | H13 | 120.2° | 119.5° |
| C8 | C9 | C10 | 120.6° | 119.6° |
| C9 | C8 | H13 | 120.3° | 119.4° |
| C8 | C9 | H14 | 119.7° | 120.2° |
| C7 | C6 | C5 | 119.3° | 119.5° |
| C7 | C6 | H12 | 120.4° | 120.2° |
| C9 | C10 | C5 | 119.4° | 119.3° |
| C9 | C10 | N1 | 120.1° | 122.0° |
| C10 | C9 | H14 | 119.7° | 120.2° |
| C6 | C5 | C10 | 119.3° | 119.6° |
| C6 | C5 | C4 | 123.3° | 122.0° |
| C5 | C6 | H12 | 120.4° | 120.3° |
| O2 | C15 | C2 | 121.0° | 120.0° |
| C15 | C2 | C3 | 111.0° | 109.5° |
| C15 | C2 | C1 | 110.2° | 109.5° |
| C15 | C2 | H9 | 108.2° | 109.5° |
| C5 | C10 | N1 | 120.5° | 118.7° |
| C10 | C5 | C4 | 117.4° | 118.4° |
| C10 | N1 | C11 | 117.7° | 120.2° |
| C5 | C4 | C3 | 122.5° | 120.8° |
| C5 | C4 | N3 | 120.7° | 118.5° |
| N1 | C11 | N3 | 124.9° | 122.6° |
| N1 | C11 | N2 | 117.2° | 118.7° |
| C3 | C4 | N3 | 116.9° | 120.8° |
| C4 | C3 | C2 | 111.5° | 109.5° |
| C4 | C3 | H10 | 109.0° | 109.5° |
| C4 | C3 | H11 | 109.0° | 109.5° |
| C4 | N3 | C11 | 118.7° | 121.6° |
| C3 | C2 | C1 | 111.3° | 109.5° |
| C3 | C2 | H9 | 108.0° | 109.5° |
| C2 | C3 | H10 | 109.0° | 109.4° |
| C2 | C3 | H11 | 109.0° | 109.5° |
| N3 | C11 | N2 | 117.8° | 118.7° |
| C11 | N2 | C12 | 123.1° | 120.0° |
| C11 | N2 | H15 | 105.9° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H9 | 108.2° | 109.4° |
| N2 | C12 | C13 | 114.2° | 109.4° |
| N2 | C12 | H4 | 108.3° | 109.5° |
| N2 | C12 | H5 | 108.3° | 109.5° |
| C12 | N2 | H15 | 106.0° | 120.0° |
| C12 | C13 | C14 | 126.4° | 120.0° |
| C13 | C12 | H4 | 108.3° | 109.5° |
| C13 | C12 | H5 | 108.3° | 109.5° |
| C12 | C13 | H6 | 116.8° | 120.0° |
| C14 | C13 | H6 | 116.8° | 120.0° |
| C13 | C14 | H7 | 120.0° | 120.0° |
| C13 | C14 | H8 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.4° | 109.5° |
| H7 | C14 | H8 | 120.0° | 120.0° |
| H10 | C3 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N4 | C15 | H16 | 180.0° | 180.0° |
| O1 | N4 | C15 | O2 | 0.8° | 0.0° |
| O1 | N4 | C15 | C2 | 178.8° | 180.0° |
| CL1 | C7 | C8 | C6 | 180.0° | 180.0° |
| CL1 | C7 | C8 | C9 | 179.8° | 179.7° |
| CL1 | C7 | C6 | C5 | 179.8° | 180.0° |
| CL1 | C7 | C6 | H12 | 0.2° | 0.0° |
| CL1 | C7 | C8 | H13 | 0.2° | 0.0° |
| N4 | C15 | O2 | C2 | 177.9° | 180.0° |
| N4 | C15 | C2 | C3 | 10.3° | 180.0° |
| N4 | C15 | C2 | C1 | 113.4° | 60.0° |
| N4 | C15 | C2 | H9 | 128.5° | 60.0° |
| C15 | N4 | O1 | H17 | 0.4° | 180.0° |
| C7 | C8 | C9 | H13 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.3° | 0.5° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C8 | C7 | C6 | H12 | 179.8° | 179.9° |
| C7 | C8 | C9 | H14 | 179.7° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.3° |
| C8 | C9 | C10 | H14 | 180.0° | 179.5° |
| C8 | C9 | C10 | C5 | 0.4° | 0.5° |
| C8 | C9 | C10 | N1 | 179.9° | 179.7° |
| C7 | C6 | C5 | H12 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 0.4° | 0.0° |
| C7 | C6 | C5 | C4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H13 | 179.8° | 180.0° |
| C9 | C10 | C5 | C6 | 0.5° | 0.3° |
| C9 | C10 | C5 | N1 | 179.6° | 179.7° |
| C9 | C10 | C5 | C4 | 179.9° | 179.8° |
| C9 | C10 | N1 | C11 | 179.9° | 179.7° |
| C10 | C9 | C8 | H13 | 179.7° | 179.7° |
| C6 | C5 | C10 | C4 | 179.6° | 180.0° |
| C6 | C5 | C10 | N1 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.1° |
| C6 | C5 | C4 | N3 | 179.5° | 179.9° |
| O2 | C15 | C2 | C3 | 167.8° | 0.0° |
| O2 | C15 | C2 | C1 | 68.5° | 120.0° |
| O2 | C15 | C2 | H9 | 49.5° | 120.0° |
| O2 | C15 | N4 | H16 | 179.2° | 180.0° |
| C15 | C2 | C3 | C4 | 75.1° | 175.0° |
| C15 | C2 | C3 | C1 | 123.1° | 120.0° |
| C15 | C2 | C3 | H9 | 118.4° | 120.0° |
| C15 | C2 | C1 | H9 | 118.0° | 120.0° |
| C15 | C2 | C1 | H1 | 180.0° | 60.0° |
| C15 | C2 | C1 | H2 | 60.0° | 60.0° |
| C15 | C2 | C1 | H3 | 60.0° | 180.0° |
| C15 | C2 | C3 | H10 | 164.6° | 55.0° |
| C15 | C2 | C3 | H11 | 45.2° | 65.0° |
| C2 | C15 | N4 | H16 | 1.2° | 0.0° |
| C5 | C10 | N1 | C11 | 0.5° | 0.0° |
| C10 | C5 | C4 | C3 | 179.9° | 180.0° |
| C10 | C5 | C4 | N3 | 0.1° | 0.1° |
| C10 | C5 | C6 | H12 | 179.6° | 179.9° |
| C5 | C10 | C9 | H14 | 179.6° | 180.0° |
| N1 | C10 | C5 | C4 | 0.3° | 0.0° |
| C10 | N1 | C11 | N3 | 0.3° | 0.0° |
| C10 | N1 | C11 | N2 | 179.9° | 180.0° |
| N1 | C10 | C9 | H14 | 0.1° | 0.3° |
| C5 | C4 | C3 | N3 | 179.8° | 179.9° |
| C5 | C4 | C3 | C2 | 164.8° | 89.9° |
| C5 | C4 | N3 | C11 | 0.3° | 0.1° |
| C5 | C4 | C3 | H10 | 74.9° | 150.1° |
| C5 | C4 | C3 | H11 | 44.5° | 30.1° |
| C4 | C5 | C6 | H12 | 0.1° | 0.0° |
| N1 | C11 | N3 | C4 | 0.1° | 0.0° |
| N1 | C11 | N3 | N2 | 179.6° | 180.0° |
| N1 | C11 | N2 | C12 | 177.7° | 0.0° |
| N1 | C11 | N2 | H15 | 60.4° | 179.9° |
| C4 | C3 | C2 | H10 | 120.3° | 120.0° |
| C4 | C3 | C2 | H11 | 120.3° | 120.0° |
| C3 | C4 | N3 | C11 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 161.9° | 65.0° |
| C4 | C3 | C2 | H9 | 43.3° | 55.0° |
| C4 | C3 | H10 | H11 | 119.1° | 120.0° |
| N3 | C4 | C3 | C2 | 15.4° | 89.9° |
| C4 | N3 | C11 | N2 | 179.5° | 180.0° |
| N3 | C4 | C3 | H10 | 104.9° | 30.1° |
| N3 | C4 | C3 | H11 | 135.7° | 150.0° |
| C3 | C2 | C1 | H9 | 118.4° | 120.0° |
| C3 | C2 | C1 | H1 | 56.5° | 60.0° |
| C3 | C2 | C1 | H2 | 63.5° | 180.0° |
| C3 | C2 | C1 | H3 | 176.5° | 59.9° |
| C2 | C3 | H10 | H11 | 119.1° | 120.0° |
| N3 | C11 | N2 | C12 | 2.7° | 180.0° |
| N3 | C11 | N2 | H15 | 119.2° | 0.0° |
| C11 | N2 | C12 | H15 | 121.9° | 179.9° |
| C11 | N2 | C12 | C13 | 126.6° | 180.0° |
| C11 | N2 | C12 | H4 | 5.9° | 60.0° |
| C11 | N2 | C12 | H5 | 112.7° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H10 | 41.5° | 175.0° |
| C1 | C2 | C3 | H11 | 77.8° | 55.1° |
| N2 | C12 | C13 | H4 | 120.7° | 120.0° |
| N2 | C12 | C13 | H5 | 120.7° | 120.0° |
| N2 | C12 | C13 | C14 | 4.4° | 125.1° |
| N2 | C12 | H4 | H5 | 117.8° | 120.0° |
| N2 | C12 | C13 | H6 | 175.6° | 55.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C13 | C12 | H4 | H5 | 117.9° | 120.0° |
| C12 | C13 | C14 | H7 | 180.0° | 0.1° |
| C12 | C13 | C14 | H8 | 0.0° | 180.0° |
| C13 | C12 | N2 | H15 | 111.6° | 0.0° |
| C14 | C13 | C12 | H4 | 125.1° | 115.0° |
| C14 | C13 | C12 | H5 | 116.3° | 5.1° |
| C13 | C14 | H7 | H8 | 180.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H9 | 62.0° | 180.0° |
| H2 | C1 | C2 | H9 | 178.1° | 60.0° |
| H3 | C1 | C2 | H9 | 58.0° | 60.0° |
| H4 | C12 | C13 | H6 | 54.9° | 65.0° |
| H4 | C12 | N2 | H15 | 127.7° | 120.0° |
| H5 | C12 | C13 | H6 | 63.7° | 175.0° |
| H5 | C12 | N2 | H15 | 9.2° | 119.9° |
| H6 | C13 | C14 | H7 | 0.0° | 180.0° |
| H6 | C13 | C14 | H8 | 180.0° | 0.0° |
| H9 | C2 | C3 | H10 | 77.0° | 65.0° |
| H9 | C2 | C3 | H11 | 163.6° | 175.0° |
| H13 | C8 | C9 | H14 | 0.3° | 0.2° |
| H16 | N4 | O1 | H17 | 179.6° | 0.0° |
