XPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | S1 | sing | 1.66Å | 1.66Å | |
| O2 | S1 | doub | 1.42Å | 1.45Å | |
| S1 | C7 | sing | 1.76Å | 1.82Å | |
| S1 | O3 | doub | 1.42Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.45Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.44Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.47Å | Aromatic |
| C4 | B1 | sing | 1.57Å | 1.61Å | |
| B1 | O1 | sing | 1.43Å | 1.37Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| B1 | O4 | sing | 1.43Å | 43.64Å | |
| O4 | C9 | sing | 1.44Å | 0.00Å | |
| C9 | C11 | sing | 1.54Å | 0.00Å | |
| O1 | C11 | sing | 1.44Å | 42.39Å | |
| C9 | C8 | sing | 1.53Å | 0.00Å | |
| C11 | C10 | sing | 1.53Å | 0.00Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C9 | C13 | sing | 1.53Å | 0.00Å | |
| C8 | H5 | sing | 1.09Å | 0.00Å | |
| C8 | H6 | sing | 1.09Å | 0.00Å | |
| C8 | H11 | sing | 1.09Å | 0.00Å | |
| C10 | H12 | sing | 1.09Å | 0.00Å | |
| C10 | H13 | sing | 1.09Å | 0.00Å | |
| C10 | H14 | sing | 1.09Å | 0.00Å | |
| C12 | H15 | sing | 1.09Å | 0.00Å | |
| C12 | H16 | sing | 1.09Å | 0.00Å | |
| C12 | H17 | sing | 1.09Å | 0.00Å | |
| C13 | H18 | sing | 1.09Å | 0.00Å | |
| C13 | H19 | sing | 1.09Å | 0.00Å | |
| C13 | H20 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | S1 | O2 | 116.0° | 106.4° |
| N1 | S1 | C7 | 113.1° | 107.2° |
| N1 | S1 | O3 | 108.7° | 106.4° |
| S1 | N1 | H10 | 109.5° | 120.0° |
| S1 | N1 | H9 | 109.5° | 120.0° |
| O2 | S1 | C7 | 103.6° | 106.4° |
| O2 | S1 | O3 | 105.1° | 123.2° |
| C7 | S1 | O3 | 110.0° | 106.4° |
| S1 | C7 | C6 | 118.6° | 119.9° |
| S1 | C7 | C2 | 121.7° | 119.9° |
| C7 | C6 | C5 | 120.4° | 120.1° |
| C6 | C7 | C2 | 119.7° | 120.2° |
| C7 | C6 | H8 | 119.8° | 120.0° |
| C6 | C5 | C4 | 121.3° | 119.9° |
| C6 | C5 | H7 | 119.4° | 120.1° |
| C5 | C6 | H8 | 119.8° | 119.9° |
| C7 | C2 | C1 | 121.2° | 119.9° |
| C7 | C2 | C3 | 119.6° | 120.1° |
| C5 | C4 | C3 | 116.6° | 119.8° |
| C5 | C4 | B1 | 124.2° | 120.1° |
| C4 | C5 | H7 | 119.4° | 120.1° |
| C1 | C2 | C3 | 119.3° | 119.9° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C3 | C4 | 122.4° | 119.9° |
| C2 | C3 | H4 | 118.8° | 120.0° |
| C3 | C4 | B1 | 119.1° | 120.1° |
| C4 | C3 | H4 | 118.8° | 120.1° |
| C4 | B1 | O1 | 108.0° | 127.5° |
| C4 | B1 | O4 | 108.4° | 127.6° |
| O1 | B1 | O4 | 24.1° | 104.9° |
| B1 | O1 | C11 | 155.1° | 104.6° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H10 | N1 | H9 | 109.4° | 120.0° |
| B1 | O4 | C9 | 90.0° | 104.7° |
| O4 | C9 | C11 | 90.0° | 104.7° |
| O4 | C9 | C8 | 90.0° | 110.4° |
| O4 | C9 | C13 | 90.0° | 110.4° |
| C9 | C11 | O1 | 90.0° | 104.7° |
| C11 | C9 | C8 | 90.0° | 110.4° |
| C9 | C11 | C10 | 90.0° | 110.4° |
| C9 | C11 | C12 | 90.0° | 110.4° |
| C11 | C9 | C13 | 90.0° | 110.4° |
| O1 | C11 | C10 | 90.0° | 110.4° |
| O1 | C11 | C12 | 90.0° | 110.4° |
| C8 | C9 | C13 | 90.0° | 110.4° |
| C9 | C8 | H5 | 90.0° | 109.5° |
| C9 | C8 | H6 | 90.0° | 109.5° |
| C9 | C8 | H11 | 90.0° | 109.4° |
| C10 | C11 | C12 | 90.0° | 110.5° |
| C11 | C10 | H12 | 90.0° | 109.5° |
| C11 | C10 | H13 | 90.0° | 109.5° |
| C11 | C10 | H14 | 90.0° | 109.5° |
| C11 | C12 | H15 | 90.0° | 109.4° |
| C11 | C12 | H16 | 90.0° | 109.5° |
| C11 | C12 | H17 | 90.0° | 109.4° |
| C9 | C13 | H18 | 90.0° | 109.5° |
| C9 | C13 | H19 | 90.0° | 109.5° |
| C9 | C13 | H20 | 90.0° | 109.5° |
| H5 | C8 | H6 | 90.0° | 109.5° |
| H5 | C8 | H11 | 90.0° | 109.5° |
| H6 | C8 | H11 | 90.0° | 109.4° |
| H12 | C10 | H13 | 90.0° | 109.4° |
| H12 | C10 | H14 | 90.0° | 109.4° |
| H13 | C10 | H14 | 90.0° | 109.5° |
| H15 | C12 | H16 | 90.0° | 109.5° |
| H15 | C12 | H17 | 90.0° | 109.5° |
| H16 | C12 | H17 | 90.0° | 109.5° |
| H18 | C13 | H19 | 90.0° | 109.4° |
| H18 | C13 | H20 | 90.0° | 109.5° |
| H19 | C13 | H20 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | S1 | O2 | C7 | 124.6° | 114.1° |
| N1 | S1 | O2 | O3 | 120.1° | 123.0° |
| N1 | S1 | C7 | O3 | 121.7° | 113.5° |
| N1 | S1 | C7 | C6 | 134.0° | 115.0° |
| N1 | S1 | C7 | C2 | 43.8° | 65.5° |
| S1 | N1 | H10 | H9 | 120.0° | 180.0° |
| O2 | S1 | C7 | O3 | 111.8° | 132.9° |
| O2 | S1 | C7 | C6 | 7.5° | 131.5° |
| O2 | S1 | C7 | C2 | 170.2° | 48.0° |
| O2 | S1 | N1 | H10 | 180.0° | 156.5° |
| O2 | S1 | N1 | H9 | 60.0° | 23.5° |
| S1 | C7 | C6 | C2 | 177.8° | 179.5° |
| S1 | C7 | C6 | C5 | 179.4° | 180.0° |
| S1 | C7 | C2 | C1 | 1.2° | 0.2° |
| S1 | C7 | C2 | C3 | 178.2° | 180.0° |
| S1 | C7 | C6 | H8 | 0.6° | 0.4° |
| C7 | S1 | N1 | H10 | 60.5° | 90.0° |
| C7 | S1 | N1 | H9 | 59.5° | 90.0° |
| O3 | S1 | C7 | C6 | 104.3° | 1.4° |
| O3 | S1 | C7 | C2 | 77.9° | 179.1° |
| O3 | S1 | N1 | H10 | 62.0° | 23.5° |
| O3 | S1 | N1 | H9 | 178.1° | 156.5° |
| C7 | C6 | C5 | H8 | 180.0° | 179.5° |
| C7 | C6 | C5 | C4 | 3.0° | 0.3° |
| C6 | C7 | C2 | C1 | 178.9° | 179.7° |
| C6 | C7 | C2 | C3 | 0.5° | 0.5° |
| C7 | C6 | C5 | H7 | 177.0° | 179.8° |
| C5 | C6 | C7 | C2 | 2.7° | 0.5° |
| C6 | C5 | C4 | H7 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.0° | 0.1° |
| C6 | C5 | C4 | B1 | 177.7° | 180.0° |
| C7 | C2 | C1 | C3 | 179.4° | 179.7° |
| C7 | C2 | C3 | C4 | 1.6° | 0.3° |
| C7 | C2 | C1 | H3 | 90.3° | 90.2° |
| C7 | C2 | C1 | H2 | 149.7° | 29.7° |
| C7 | C2 | C1 | H1 | 29.7° | 149.7° |
| C7 | C2 | C3 | H4 | 178.5° | 179.7° |
| C2 | C7 | C6 | H8 | 177.2° | 179.9° |
| C5 | C4 | C3 | C2 | 1.4° | 0.1° |
| C5 | C4 | C3 | B1 | 178.7° | 180.0° |
| C5 | C4 | B1 | O1 | 124.5° | 0.0° |
| C5 | C4 | C3 | H4 | 178.7° | 180.0° |
| C4 | C5 | C6 | H8 | 177.0° | 179.8° |
| C5 | C4 | B1 | O4 | 99.1° | 179.7° |
| C1 | C2 | C3 | C4 | 179.0° | 180.0° |
| C2 | C1 | H3 | H2 | 120.0° | 119.9° |
| C2 | C1 | H3 | H1 | 120.0° | 120.1° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 1.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | B1 | 179.9° | 180.0° |
| C3 | C2 | C1 | H3 | 90.3° | 90.0° |
| C3 | C2 | C1 | H2 | 29.7° | 150.1° |
| C3 | C2 | C1 | H1 | 149.7° | 30.0° |
| C3 | C4 | B1 | O1 | 56.9° | 180.0° |
| C3 | C4 | C5 | H7 | 179.0° | 180.0° |
| C3 | C4 | B1 | O4 | 82.3° | 0.3° |
| C4 | B1 | O1 | O4 | 95.0° | 179.7° |
| B1 | C4 | C3 | H4 | 0.0° | 0.0° |
| B1 | C4 | C5 | H7 | 2.3° | 0.0° |
| C4 | B1 | O4 | C9 | 90.0° | 140.7° |
| C4 | B1 | O1 | C11 | 95.0° | 140.7° |
| O1 | B1 | O4 | C9 | 90.0° | 39.6° |
| B1 | O1 | C11 | C9 | 90.0° | 23.7° |
| B1 | O1 | C11 | C10 | 90.0° | 95.1° |
| B1 | O1 | C11 | C12 | 90.0° | 142.5° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H7 | C5 | C6 | H8 | 3.0° | 0.3° |
| B1 | O4 | C9 | C11 | 90.0° | 23.7° |
| O4 | B1 | O1 | C11 | 0.0° | 39.6° |
| B1 | O4 | C9 | C8 | 90.0° | 142.5° |
| B1 | O4 | C9 | C13 | 90.0° | 95.1° |
| O4 | C9 | C11 | C8 | 90.0° | 118.9° |
| O4 | C9 | C11 | C13 | 90.0° | 118.8° |
| O4 | C9 | C11 | O1 | 90.0° | 0.0° |
| O4 | C9 | C8 | C13 | 90.0° | 122.3° |
| O4 | C9 | C11 | C10 | 90.0° | 118.8° |
| O4 | C9 | C11 | C12 | 90.0° | 118.8° |
| O4 | C9 | C8 | H5 | 90.0° | 61.4° |
| O4 | C9 | C8 | H6 | 90.0° | 178.5° |
| O4 | C9 | C8 | H11 | 90.0° | 58.6° |
| O4 | C9 | C13 | H18 | 90.0° | 58.6° |
| O4 | C9 | C13 | H19 | 90.0° | 178.5° |
| O4 | C9 | C13 | H20 | 90.0° | 61.5° |
| C9 | C11 | O1 | C10 | 90.0° | 118.8° |
| C9 | C11 | O1 | C12 | 90.0° | 118.8° |
| C11 | C9 | C8 | C13 | 90.0° | 122.4° |
| C9 | C11 | C10 | C12 | 90.0° | 122.4° |
| C11 | C9 | C8 | H5 | 90.0° | 176.7° |
| C11 | C9 | C8 | H6 | 90.0° | 63.2° |
| C11 | C9 | C8 | H11 | 90.0° | 56.7° |
| C9 | C11 | C10 | H12 | 90.0° | 176.7° |
| C9 | C11 | C10 | H13 | 90.0° | 63.3° |
| C9 | C11 | C10 | H14 | 90.0° | 56.7° |
| C9 | C11 | C12 | H15 | 90.0° | 56.7° |
| C9 | C11 | C12 | H16 | 90.0° | 63.3° |
| C9 | C11 | C12 | H17 | 90.0° | 176.7° |
| C11 | C9 | C13 | H18 | 90.0° | 56.7° |
| C11 | C9 | C13 | H19 | 90.0° | 63.2° |
| C11 | C9 | C13 | H20 | 90.0° | 176.7° |
| O1 | C11 | C9 | C8 | 90.0° | 118.8° |
| O1 | C11 | C10 | C12 | 90.0° | 122.4° |
| O1 | C11 | C9 | C13 | 90.0° | 118.8° |
| O1 | C11 | C10 | H12 | 90.0° | 61.5° |
| O1 | C11 | C10 | H13 | 90.0° | 178.6° |
| O1 | C11 | C10 | H14 | 90.0° | 58.5° |
| O1 | C11 | C12 | H15 | 90.0° | 58.5° |
| O1 | C11 | C12 | H16 | 90.0° | 178.5° |
| O1 | C11 | C12 | H17 | 90.0° | 61.4° |
| C8 | C9 | C11 | C10 | 90.0° | 122.4° |
| C8 | C9 | C11 | C12 | 90.0° | 0.0° |
| C9 | C8 | H5 | H6 | 90.0° | 120.1° |
| C9 | C8 | H5 | H11 | 90.0° | 120.0° |
| C9 | C8 | H6 | H11 | 90.0° | 119.9° |
| C8 | C9 | C13 | H18 | 90.0° | 179.1° |
| C8 | C9 | C13 | H19 | 90.0° | 59.1° |
| C8 | C9 | C13 | H20 | 90.0° | 60.9° |
| C10 | C11 | C9 | C13 | 90.0° | 0.0° |
| C11 | C10 | H12 | H13 | 90.0° | 120.0° |
| C11 | C10 | H12 | H14 | 90.0° | 120.1° |
| C11 | C10 | H13 | H14 | 90.0° | 120.1° |
| C10 | C11 | C12 | H15 | 90.0° | 179.1° |
| C10 | C11 | C12 | H16 | 90.0° | 59.1° |
| C10 | C11 | C12 | H17 | 90.0° | 60.9° |
| C12 | C11 | C9 | C13 | 90.0° | 122.4° |
| C12 | C11 | C10 | H12 | 90.0° | 60.9° |
| C12 | C11 | C10 | H13 | 90.0° | 59.1° |
| C12 | C11 | C10 | H14 | 90.0° | 179.1° |
| C11 | C12 | H15 | H16 | 90.0° | 120.0° |
| C11 | C12 | H15 | H17 | 90.0° | 119.9° |
| C11 | C12 | H16 | H17 | 90.0° | 120.0° |
| C13 | C9 | C8 | H5 | 90.0° | 60.9° |
| C13 | C9 | C8 | H6 | 90.0° | 59.2° |
| C13 | C9 | C8 | H11 | 90.0° | 179.1° |
| C9 | C13 | H18 | H19 | 90.0° | 120.0° |
| C9 | C13 | H18 | H20 | 90.0° | 120.0° |
| C9 | C13 | H19 | H20 | 90.0° | 120.0° |
| H5 | C8 | H6 | H11 | 90.0° | 120.0° |
| H12 | C10 | H13 | H14 | 90.0° | 119.9° |
| H15 | C12 | H16 | H17 | 90.0° | 120.0° |
| H18 | C13 | H19 | H20 | 90.0° | 120.0° |
