SWU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | doub | 1.36Å | 1.35Å | |
| C8 | C5 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.37Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.44Å | |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O4 | doub | 1.22Å | 1.21Å | |
| C10 | O3 | sing | 1.34Å | 1.39Å | |
| C6 | O3 | sing | 1.35Å | 1.37Å | |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | S1 | sing | 1.81Å | 1.78Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.60Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C8 | C9 | 122.2° | 120.9° |
| C11 | C8 | C5 | 119.6° | 120.9° |
| C8 | C11 | H6 | 109.5° | 109.5° |
| C8 | C11 | H7 | 109.5° | 109.5° |
| C8 | C11 | H8 | 109.5° | 109.5° |
| C9 | C8 | C5 | 118.2° | 118.1° |
| C8 | C9 | C10 | 122.8° | 119.8° |
| C8 | C9 | H5 | 118.6° | 120.0° |
| C8 | C5 | C4 | 123.4° | 121.0° |
| C8 | C5 | C6 | 119.1° | 119.0° |
| C5 | C4 | C3 | 120.8° | 119.7° |
| C4 | C5 | C6 | 117.5° | 119.9° |
| C5 | C4 | H9 | 119.6° | 120.2° |
| C4 | C3 | C2 | 121.2° | 120.5° |
| C4 | C3 | H3 | 119.4° | 119.8° |
| C3 | C4 | H9 | 119.6° | 120.1° |
| C9 | C10 | O4 | 126.5° | 119.1° |
| C9 | C10 | O3 | 117.1° | 121.7° |
| C10 | C9 | H5 | 118.6° | 120.2° |
| C5 | C6 | O3 | 121.4° | 119.9° |
| C5 | C6 | C7 | 122.4° | 119.3° |
| C3 | C2 | C7 | 119.3° | 120.6° |
| C3 | C2 | C1 | 120.6° | 119.7° |
| C2 | C3 | H3 | 119.4° | 119.7° |
| O4 | C10 | O3 | 116.4° | 119.2° |
| C10 | O3 | C6 | 121.3° | 121.4° |
| O3 | C6 | C7 | 116.2° | 120.8° |
| C6 | C7 | C2 | 118.9° | 119.8° |
| C6 | C7 | H4 | 120.6° | 120.1° |
| C7 | C2 | C1 | 120.0° | 119.7° |
| C2 | C7 | H4 | 120.6° | 120.1° |
| C2 | C1 | S1 | 114.6° | 109.5° |
| C2 | C1 | H1 | 108.2° | 109.5° |
| C2 | C1 | H2 | 108.2° | 109.5° |
| C1 | S1 | O1 | 109.2° | 110.6° |
| C1 | S1 | N1 | 105.2° | 104.4° |
| C1 | S1 | O2 | 108.1° | 110.5° |
| S1 | C1 | H1 | 108.2° | 109.5° |
| S1 | C1 | H2 | 108.2° | 109.5° |
| O1 | S1 | N1 | 108.6° | 104.3° |
| O1 | S1 | O2 | 119.2° | 121.0° |
| N1 | S1 | O2 | 105.7° | 104.3° |
| S1 | N1 | H10 | 109.5° | 120.0° |
| S1 | N1 | H11 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H6 | C11 | H8 | 109.4° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H10 | N1 | H11 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C8 | C9 | C5 | 179.8° | 179.5° |
| C11 | C8 | C5 | C4 | 0.3° | 0.5° |
| C11 | C8 | C9 | C10 | 179.9° | 180.0° |
| C11 | C8 | C5 | C6 | 179.5° | 179.7° |
| C11 | C8 | C9 | H5 | 0.1° | 0.5° |
| C8 | C11 | H6 | H7 | 120.0° | 120.0° |
| C8 | C11 | H6 | H8 | 120.0° | 120.0° |
| C8 | C11 | H7 | H8 | 120.0° | 120.0° |
| C9 | C8 | C5 | C4 | 179.9° | 180.0° |
| C8 | C9 | C10 | H5 | 180.0° | 179.5° |
| C9 | C8 | C5 | C6 | 0.3° | 0.2° |
| C8 | C9 | C10 | O4 | 179.7° | 180.0° |
| C8 | C9 | C10 | O3 | 0.3° | 0.5° |
| C9 | C8 | C11 | H6 | 180.0° | 0.0° |
| C9 | C8 | C11 | H7 | 60.0° | 120.0° |
| C9 | C8 | C11 | H8 | 60.0° | 120.0° |
| C8 | C5 | C4 | C6 | 179.8° | 179.7° |
| C8 | C5 | C4 | C3 | 179.1° | 180.0° |
| C5 | C8 | C9 | C10 | 0.1° | 0.5° |
| C8 | C5 | C6 | O3 | 0.4° | 0.0° |
| C8 | C5 | C6 | C7 | 179.0° | 179.8° |
| C5 | C8 | C9 | H5 | 179.9° | 180.0° |
| C5 | C8 | C11 | H6 | 0.2° | 179.5° |
| C5 | C8 | C11 | H7 | 120.3° | 60.5° |
| C5 | C8 | C11 | H8 | 119.7° | 59.5° |
| C8 | C5 | C4 | H9 | 0.9° | 0.3° |
| C5 | C4 | C3 | H9 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | O3 | 179.7° | 179.7° |
| C4 | C5 | C6 | C7 | 0.9° | 0.5° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.3° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 0.5° | 0.0° |
| C4 | C3 | C2 | C1 | 178.1° | 179.7° |
| C9 | C10 | O4 | O3 | 179.9° | 179.5° |
| C9 | C10 | O3 | C6 | 0.2° | 0.3° |
| C5 | C6 | O3 | C10 | 0.2° | 0.0° |
| C5 | C6 | O3 | C7 | 179.4° | 179.8° |
| C5 | C6 | C7 | C2 | 0.3° | 0.5° |
| C5 | C6 | C7 | H4 | 179.6° | 179.5° |
| C6 | C5 | C4 | H9 | 179.3° | 180.0° |
| C3 | C2 | C7 | C6 | 0.4° | 0.3° |
| C3 | C2 | C7 | C1 | 178.6° | 179.7° |
| C3 | C2 | C1 | S1 | 83.4° | 89.7° |
| C3 | C2 | C1 | H1 | 37.3° | 30.2° |
| C3 | C2 | C1 | H2 | 155.8° | 150.3° |
| C3 | C2 | C7 | H4 | 179.7° | 179.8° |
| C2 | C3 | C4 | H9 | 179.9° | 179.7° |
| O4 | C10 | O3 | C6 | 179.9° | 179.8° |
| O4 | C10 | C9 | H5 | 0.3° | 0.5° |
| C10 | O3 | C6 | C7 | 179.2° | 179.8° |
| O3 | C10 | C9 | H5 | 179.7° | 180.0° |
| O3 | C6 | C7 | C2 | 179.8° | 179.7° |
| O3 | C6 | C7 | H4 | 0.2° | 0.2° |
| C6 | C7 | C2 | H4 | 180.0° | 180.0° |
| C6 | C7 | C2 | C1 | 178.2° | 180.0° |
| C7 | C2 | C1 | S1 | 98.0° | 90.0° |
| C7 | C2 | C1 | H1 | 141.2° | 150.0° |
| C7 | C2 | C1 | H2 | 22.8° | 30.0° |
| C7 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | S1 | H1 | 120.8° | 120.0° |
| C2 | C1 | S1 | H2 | 120.8° | 120.0° |
| C2 | C1 | S1 | O1 | 57.6° | 68.4° |
| C2 | C1 | S1 | N1 | 173.9° | 180.0° |
| C2 | C1 | S1 | O2 | 73.5° | 68.4° |
| C2 | C1 | H1 | H2 | 117.6° | 120.0° |
| C1 | C2 | C3 | H3 | 1.9° | 0.3° |
| C1 | C2 | C7 | H4 | 1.7° | 0.1° |
| C1 | S1 | O1 | N1 | 114.1° | 111.7° |
| C1 | S1 | O1 | O2 | 124.9° | 131.5° |
| C1 | S1 | N1 | O2 | 114.3° | 116.1° |
| S1 | C1 | H1 | H2 | 117.7° | 120.0° |
| C1 | S1 | N1 | H10 | 180.0° | 150.0° |
| C1 | S1 | N1 | H11 | 60.0° | 30.0° |
| O1 | S1 | N1 | O2 | 129.0° | 127.8° |
| O1 | S1 | C1 | H1 | 63.2° | 171.6° |
| O1 | S1 | C1 | H2 | 178.4° | 51.6° |
| O1 | S1 | N1 | H10 | 63.2° | 33.9° |
| O1 | S1 | N1 | H11 | 56.7° | 146.1° |
| N1 | S1 | C1 | H1 | 53.2° | 60.0° |
| N1 | S1 | C1 | H2 | 65.3° | 60.0° |
| S1 | N1 | H10 | H11 | 120.0° | 179.9° |
| O2 | S1 | C1 | H1 | 165.7° | 51.6° |
| O2 | S1 | C1 | H2 | 47.2° | 171.6° |
| O2 | S1 | N1 | H10 | 65.8° | 93.9° |
| O2 | S1 | N1 | H11 | 174.3° | 86.0° |
| H3 | C3 | C4 | H9 | 0.0° | 0.3° |
| H6 | C11 | H7 | H8 | 120.0° | 120.0° |
