U5E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| S17 | C16 | sing | 1.75Å | 1.74Å | Aromatic |
| S17 | C05 | sing | 1.76Å | 1.72Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| O04 | C03 | doub | 1.22Å | 1.19Å | |
| C15 | C16 | sing | 1.48Å | 1.39Å | |
| C15 | C10 | doub | 1.40Å | 1.36Å | Aromatic |
| C03 | C05 | sing | 1.46Å | 1.53Å | |
| C03 | N02 | sing | 1.35Å | 1.45Å | |
| C16 | C07 | doub | 1.38Å | 1.36Å | Aromatic |
| C05 | C06 | doub | 1.37Å | 1.38Å | Aromatic |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C09 | sing | 1.50Å | 1.56Å | |
| C07 | C06 | sing | 1.37Å | 1.42Å | Aromatic |
| C07 | C08 | sing | 1.52Å | 1.55Å | |
| C08 | C09 | sing | 1.53Å | 1.55Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| N02 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.2° | 119.9° |
| C13 | C14 | C15 | 119.8° | 119.5° |
| C14 | C13 | H11 | 119.9° | 120.0° |
| C13 | C14 | H12 | 120.1° | 120.2° |
| C13 | C12 | C11 | 120.0° | 120.6° |
| C13 | C12 | H10 | 120.0° | 119.7° |
| C12 | C13 | H11 | 119.9° | 120.0° |
| C14 | C15 | C16 | 117.6° | 122.1° |
| C14 | C15 | C10 | 120.0° | 120.7° |
| C15 | C14 | H12 | 120.1° | 120.3° |
| C16 | S17 | C05 | 97.3° | 91.2° |
| S17 | C16 | C15 | 130.8° | 128.5° |
| S17 | C16 | C07 | 105.9° | 110.3° |
| S17 | C05 | C03 | 127.2° | 125.1° |
| S17 | C05 | C06 | 105.5° | 109.7° |
| C12 | C11 | C10 | 119.8° | 120.2° |
| C12 | C11 | H9 | 120.1° | 119.9° |
| C11 | C12 | H10 | 120.0° | 119.7° |
| O04 | C03 | C05 | 120.4° | 120.0° |
| O04 | C03 | N02 | 119.3° | 120.0° |
| C16 | C15 | C10 | 122.4° | 117.2° |
| C15 | C16 | C07 | 123.4° | 121.2° |
| C15 | C10 | C11 | 120.2° | 119.0° |
| C15 | C10 | C09 | 119.7° | 120.6° |
| C05 | C03 | N02 | 120.3° | 120.0° |
| C03 | C05 | C06 | 127.3° | 125.2° |
| C03 | N02 | C01 | 119.6° | 120.0° |
| C03 | N02 | H13 | 120.2° | 120.0° |
| C16 | C07 | C06 | 115.5° | 113.4° |
| C16 | C07 | C08 | 119.5° | 120.3° |
| C05 | C06 | C07 | 115.9° | 115.4° |
| C05 | C06 | H4 | 122.0° | 122.3° |
| N02 | C01 | H1 | 109.5° | 109.4° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C01 | N02 | H13 | 120.2° | 120.1° |
| C11 | C10 | C09 | 120.1° | 120.4° |
| C10 | C11 | H9 | 120.1° | 119.9° |
| C10 | C09 | C08 | 112.5° | 112.6° |
| C10 | C09 | H7 | 108.7° | 108.8° |
| C10 | C09 | H8 | 108.7° | 108.8° |
| C06 | C07 | C08 | 125.0° | 126.3° |
| C07 | C06 | H4 | 122.1° | 122.3° |
| C07 | C08 | C09 | 112.6° | 109.6° |
| C07 | C08 | H5 | 108.7° | 109.4° |
| C07 | C08 | H6 | 108.7° | 109.5° |
| C09 | C08 | H5 | 108.7° | 109.5° |
| C09 | C08 | H6 | 108.7° | 109.5° |
| C08 | C09 | H7 | 108.7° | 108.8° |
| C08 | C09 | H8 | 108.7° | 108.9° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.6° |
| H5 | C08 | H6 | 109.5° | 109.4° |
| H7 | C09 | H8 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.7° |
| C13 | C14 | C15 | C16 | 179.8° | 178.7° |
| C13 | C14 | C15 | C10 | 0.3° | 1.6° |
| C14 | C13 | C12 | H10 | 180.0° | 179.3° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.2° |
| C13 | C12 | C11 | H9 | 179.9° | 179.8° |
| C12 | C13 | C14 | H12 | 179.8° | 179.9° |
| C14 | C15 | C16 | S17 | 13.9° | 16.1° |
| C14 | C15 | C16 | C10 | 179.5° | 179.8° |
| C14 | C15 | C16 | C07 | 165.6° | 164.4° |
| C14 | C15 | C10 | C11 | 0.3° | 2.1° |
| C14 | C15 | C10 | C09 | 179.8° | 177.6° |
| C15 | C14 | C13 | H11 | 179.9° | 179.9° |
| S17 | C16 | C15 | C07 | 179.5° | 179.5° |
| S17 | C16 | C15 | C10 | 166.7° | 163.6° |
| C16 | S17 | C05 | C03 | 180.0° | 179.7° |
| C16 | S17 | C05 | C06 | 0.2° | 0.1° |
| S17 | C16 | C07 | C06 | 0.1° | 0.5° |
| S17 | C16 | C07 | C08 | 179.9° | 179.0° |
| S17 | C05 | C03 | O04 | 8.1° | 179.7° |
| C05 | S17 | C16 | C15 | 179.7° | 179.2° |
| S17 | C05 | C03 | C06 | 179.7° | 179.7° |
| S17 | C05 | C03 | N02 | 171.9° | 0.3° |
| C05 | S17 | C16 | C07 | 0.2° | 0.3° |
| S17 | C05 | C06 | C07 | 0.2° | 0.2° |
| S17 | C05 | C06 | H4 | 179.8° | 179.8° |
| C12 | C11 | C10 | C15 | 0.2° | 1.2° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 179.9° | 178.5° |
| C11 | C12 | C13 | H11 | 180.0° | 179.2° |
| O04 | C03 | C05 | N02 | 180.0° | 180.0° |
| O04 | C03 | C05 | C06 | 172.2° | 0.0° |
| O04 | C03 | N02 | C01 | 0.0° | 0.0° |
| O04 | C03 | N02 | H13 | 180.0° | 179.9° |
| C16 | C15 | C10 | C11 | 179.7° | 178.1° |
| C16 | C15 | C10 | C09 | 0.4° | 2.1° |
| C15 | C16 | C07 | C06 | 179.7° | 179.1° |
| C15 | C16 | C07 | C08 | 0.4° | 1.4° |
| C16 | C15 | C14 | H12 | 0.2° | 1.3° |
| C10 | C15 | C16 | C07 | 13.8° | 15.9° |
| C15 | C10 | C11 | C09 | 179.9° | 179.7° |
| C15 | C10 | C09 | C08 | 25.1° | 35.1° |
| C15 | C10 | C09 | H7 | 95.3° | 155.9° |
| C15 | C10 | C09 | H8 | 145.6° | 85.7° |
| C15 | C10 | C11 | H9 | 179.8° | 178.8° |
| C10 | C15 | C14 | H12 | 179.7° | 178.5° |
| C05 | C03 | N02 | C01 | 180.0° | 180.0° |
| C03 | C05 | C06 | C07 | 180.0° | 180.0° |
| C03 | C05 | C06 | H4 | 0.0° | 0.1° |
| C05 | C03 | N02 | H13 | 0.0° | 0.0° |
| N02 | C03 | C05 | C06 | 7.8° | 180.0° |
| C03 | N02 | C01 | H13 | 180.0° | 180.0° |
| C03 | N02 | C01 | H1 | 180.0° | 180.0° |
| C03 | N02 | C01 | H2 | 60.0° | 60.1° |
| C03 | N02 | C01 | H3 | 60.0° | 60.0° |
| C16 | C07 | C06 | C05 | 0.1° | 0.5° |
| C16 | C07 | C06 | C08 | 180.0° | 179.5° |
| C16 | C07 | C08 | C09 | 24.6° | 33.5° |
| C16 | C07 | C06 | H4 | 179.9° | 179.6° |
| C16 | C07 | C08 | H5 | 95.9° | 86.5° |
| C16 | C07 | C08 | H6 | 145.0° | 153.5° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.9° | 179.0° |
| N02 | C01 | H1 | H2 | 120.0° | 119.9° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C11 | C10 | C09 | C08 | 155.0° | 145.2° |
| C11 | C10 | C09 | H7 | 84.6° | 24.4° |
| C11 | C10 | C09 | H8 | 34.5° | 94.0° |
| C10 | C11 | C12 | H10 | 180.0° | 179.8° |
| C10 | C09 | C08 | C07 | 35.2° | 48.3° |
| C10 | C09 | C08 | H7 | 120.5° | 120.8° |
| C10 | C09 | C08 | H8 | 120.4° | 120.8° |
| C10 | C09 | C08 | H5 | 85.3° | 71.7° |
| C10 | C09 | C08 | H6 | 155.7° | 168.4° |
| C10 | C09 | H7 | H8 | 118.6° | 118.4° |
| C09 | C10 | C11 | H9 | 0.1° | 1.5° |
| C06 | C07 | C08 | C09 | 155.4° | 147.1° |
| C06 | C07 | C08 | H5 | 84.1° | 92.9° |
| C06 | C07 | C08 | H6 | 34.9° | 27.0° |
| C07 | C08 | C09 | H5 | 120.4° | 120.0° |
| C07 | C08 | C09 | H6 | 120.5° | 120.1° |
| C08 | C07 | C06 | H4 | 0.1° | 1.0° |
| C07 | C08 | H5 | H6 | 118.6° | 119.9° |
| C07 | C08 | C09 | H7 | 85.3° | 169.1° |
| C07 | C08 | C09 | H8 | 155.6° | 72.4° |
| C09 | C08 | H5 | H6 | 118.6° | 119.9° |
| C08 | C09 | H7 | H8 | 118.6° | 118.5° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | N02 | H13 | 0.0° | 0.0° |
| H2 | C01 | N02 | H13 | 120.0° | 119.9° |
| H3 | C01 | N02 | H13 | 120.0° | 120.0° |
| H5 | C08 | C09 | H7 | 154.3° | 49.1° |
| H5 | C08 | C09 | H8 | 35.2° | 167.6° |
| H6 | C08 | C09 | H7 | 35.2° | 70.8° |
| H6 | C08 | C09 | H8 | 83.9° | 47.6° |
| H9 | C11 | C12 | H10 | 0.1° | 0.2° |
| H10 | C12 | C13 | H11 | 0.0° | 0.8° |
| H11 | C13 | C14 | H12 | 0.1° | 0.1° |
