48U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N3 | sing | 1.46Å | 1.47Å | |
| O4 | C28 | doub | 1.22Å | 1.22Å | |
| C28 | N3 | sing | 1.35Å | 1.34Å | |
| C28 | C27 | sing | 1.48Å | 1.49Å | |
| N3 | C8 | sing | 1.47Å | 1.47Å | |
| C24 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N2 | sing | 1.40Å | 1.43Å | |
| C22 | F1 | sing | 1.35Å | 1.34Å | |
| N2 | C50 | sing | 1.34Å | 1.36Å | |
| N2 | C14 | sing | 1.47Å | 1.46Å | |
| O3 | C50 | doub | 1.21Å | 1.22Å | |
| C50 | C12 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.55Å | 1.52Å | |
| C13 | C12 | sing | 1.55Å | 1.53Å | |
| N1 | C12 | sing | 1.47Å | 1.44Å | |
| N1 | S1 | sing | 1.66Å | 1.62Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | C6 | sing | 1.76Å | 1.74Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| C6 | C5 | doub | 1.33Å | 1.33Å | |
| S2 | C4 | sing | 1.76Å | 1.73Å | Aromatic |
| S2 | C1 | sing | 1.76Å | 1.72Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | doub | 1.35Å | 1.39Å | Aromatic |
| CL1 | C1 | sing | 1.74Å | 1.73Å | |
| C1 | C2 | doub | 1.34Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N3 | C28 | 115.3° | 120.0° |
| C7 | N3 | C8 | 117.9° | 120.0° |
| N3 | C7 | H8 | 109.5° | 109.5° |
| N3 | C7 | H9 | 109.4° | 109.5° |
| N3 | C7 | H10 | 109.5° | 109.5° |
| O4 | C28 | N3 | 120.7° | 120.0° |
| O4 | C28 | C27 | 117.8° | 120.1° |
| N3 | C28 | C27 | 121.6° | 120.0° |
| C28 | N3 | C8 | 126.9° | 120.0° |
| C28 | C27 | C24 | 116.0° | 120.0° |
| C28 | C27 | C26 | 123.4° | 120.1° |
| N3 | C8 | H1 | 109.5° | 109.4° |
| N3 | C8 | H2 | 109.4° | 109.5° |
| N3 | C8 | H3 | 109.5° | 109.5° |
| C27 | C24 | C21 | 119.6° | 120.0° |
| C24 | C27 | C26 | 120.7° | 119.9° |
| C27 | C24 | H13 | 120.2° | 120.0° |
| C24 | C21 | C15 | 121.3° | 120.1° |
| C24 | C21 | H12 | 119.3° | 120.0° |
| C21 | C24 | H13 | 120.2° | 120.0° |
| C27 | C26 | C22 | 118.1° | 119.9° |
| C27 | C26 | H11 | 121.0° | 120.1° |
| C21 | C15 | C22 | 118.0° | 120.2° |
| C21 | C15 | N2 | 121.3° | 119.9° |
| C15 | C21 | H12 | 119.3° | 120.0° |
| C26 | C22 | C15 | 122.3° | 120.0° |
| C26 | C22 | F1 | 119.4° | 120.0° |
| C22 | C26 | H11 | 120.9° | 120.0° |
| C22 | C15 | N2 | 120.7° | 120.0° |
| C15 | C22 | F1 | 118.3° | 120.0° |
| C15 | N2 | C50 | 123.5° | 124.3° |
| C15 | N2 | C14 | 122.5° | 124.4° |
| C50 | N2 | C14 | 114.0° | 111.3° |
| N2 | C50 | O3 | 126.6° | 124.9° |
| N2 | C50 | C12 | 108.0° | 110.1° |
| N2 | C14 | C13 | 103.8° | 105.4° |
| N2 | C14 | H17 | 110.9° | 110.2° |
| N2 | C14 | H18 | 110.9° | 110.2° |
| O3 | C50 | C12 | 125.4° | 124.9° |
| C50 | C12 | C13 | 104.3° | 104.2° |
| C50 | C12 | N1 | 110.1° | 110.4° |
| C50 | C12 | H14 | 109.2° | 110.5° |
| C14 | C13 | C12 | 104.9° | 101.7° |
| C14 | C13 | H15 | 110.6° | 111.2° |
| C14 | C13 | H16 | 110.6° | 110.8° |
| C13 | C14 | H17 | 110.9° | 110.4° |
| C13 | C14 | H18 | 110.9° | 110.2° |
| C13 | C12 | N1 | 113.6° | 110.5° |
| C13 | C12 | H14 | 109.1° | 110.6° |
| C12 | C13 | H15 | 110.6° | 111.0° |
| C12 | C13 | H16 | 110.6° | 111.0° |
| C12 | N1 | S1 | 119.5° | 120.0° |
| C12 | N1 | H6 | 106.9° | 120.0° |
| N1 | C12 | H14 | 110.3° | 110.4° |
| N1 | S1 | O2 | 102.6° | 106.4° |
| N1 | S1 | C6 | 108.3° | 107.2° |
| N1 | S1 | O1 | 104.3° | 106.4° |
| S1 | N1 | H6 | 106.9° | 120.0° |
| O2 | S1 | C6 | 110.1° | 106.4° |
| O2 | S1 | O1 | 121.3° | 123.2° |
| C6 | S1 | O1 | 109.3° | 106.4° |
| S1 | C6 | C5 | 117.4° | 120.0° |
| S1 | C6 | H5 | 121.3° | 120.0° |
| C6 | C5 | C4 | 126.3° | 120.0° |
| C6 | C5 | H4 | 116.8° | 120.0° |
| C5 | C6 | H5 | 121.3° | 120.1° |
| C4 | S2 | C1 | 90.6° | 91.0° |
| S2 | C4 | C5 | 125.5° | 125.3° |
| S2 | C4 | C3 | 110.4° | 109.4° |
| S2 | C1 | CL1 | 119.3° | 125.1° |
| S2 | C1 | C2 | 113.9° | 109.8° |
| C5 | C4 | C3 | 124.1° | 125.3° |
| C4 | C5 | H4 | 116.8° | 120.0° |
| C4 | C3 | C2 | 114.0° | 114.7° |
| C4 | C3 | H19 | 123.0° | 122.6° |
| CL1 | C1 | C2 | 126.8° | 125.1° |
| C1 | C2 | C3 | 111.2° | 115.1° |
| C1 | C2 | H7 | 124.4° | 122.4° |
| C3 | C2 | H7 | 124.4° | 122.5° |
| C2 | C3 | H19 | 123.0° | 122.7° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H1 | C8 | H3 | 109.5° | 109.5° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H8 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 110.9° |
| H17 | C14 | H18 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N3 | C28 | O4 | 7.6° | 174.1° |
| C7 | N3 | C28 | C8 | 179.6° | 180.0° |
| C7 | N3 | C28 | C27 | 172.4° | 5.8° |
| C7 | N3 | C8 | H1 | 180.0° | 0.0° |
| C7 | N3 | C8 | H2 | 60.0° | 120.0° |
| C7 | N3 | C8 | H3 | 60.0° | 120.0° |
| N3 | C7 | H8 | H9 | 120.0° | 120.0° |
| N3 | C7 | H8 | H10 | 120.0° | 120.0° |
| N3 | C7 | H9 | H10 | 120.0° | 120.0° |
| O4 | C28 | N3 | C27 | 180.0° | 180.0° |
| O4 | C28 | N3 | C8 | 172.0° | 5.9° |
| O4 | C28 | C27 | C24 | 51.2° | 34.6° |
| O4 | C28 | C27 | C26 | 127.4° | 145.1° |
| N3 | C28 | C27 | C24 | 128.8° | 145.3° |
| N3 | C28 | C27 | C26 | 52.6° | 35.0° |
| C28 | N3 | C8 | H1 | 0.4° | 180.0° |
| C28 | N3 | C8 | H2 | 120.4° | 60.1° |
| C28 | N3 | C8 | H3 | 119.6° | 60.0° |
| C28 | N3 | C7 | H8 | 180.0° | 94.7° |
| C28 | N3 | C7 | H9 | 60.0° | 25.2° |
| C28 | N3 | C7 | H10 | 60.0° | 145.2° |
| C27 | C28 | N3 | C8 | 8.0° | 174.2° |
| C28 | C27 | C24 | C26 | 178.6° | 179.7° |
| C28 | C27 | C24 | C21 | 179.1° | 179.8° |
| C28 | C27 | C26 | C22 | 179.1° | 179.9° |
| C28 | C27 | C26 | H11 | 0.9° | 0.0° |
| C28 | C27 | C24 | H13 | 0.9° | 0.0° |
| N3 | C8 | H1 | H2 | 120.0° | 119.9° |
| N3 | C8 | H1 | H3 | 120.0° | 120.0° |
| N3 | C8 | H2 | H3 | 120.0° | 120.1° |
| C8 | N3 | C7 | H8 | 0.3° | 85.3° |
| C8 | N3 | C7 | H9 | 120.3° | 154.8° |
| C8 | N3 | C7 | H10 | 119.7° | 34.8° |
| C27 | C24 | C21 | H13 | 180.0° | 179.8° |
| C27 | C24 | C21 | C15 | 0.0° | 0.5° |
| C24 | C27 | C26 | C22 | 0.6° | 0.2° |
| C24 | C27 | C26 | H11 | 179.5° | 179.7° |
| C27 | C24 | C21 | H12 | 180.0° | 179.7° |
| C21 | C24 | C27 | C26 | 0.5° | 0.5° |
| C24 | C21 | C15 | H12 | 180.0° | 179.8° |
| C24 | C21 | C15 | C22 | 0.5° | 0.2° |
| C24 | C21 | C15 | N2 | 179.2° | 179.8° |
| C27 | C26 | C22 | H11 | 180.0° | 179.9° |
| C27 | C26 | C22 | C15 | 0.1° | 0.0° |
| C27 | C26 | C22 | F1 | 180.0° | 180.0° |
| C26 | C27 | C24 | H13 | 179.5° | 179.7° |
| C21 | C15 | C22 | C26 | 0.5° | 0.1° |
| C21 | C15 | C22 | N2 | 178.7° | 180.0° |
| C21 | C15 | C22 | F1 | 179.5° | 180.0° |
| C21 | C15 | N2 | C50 | 59.8° | 90.1° |
| C21 | C15 | N2 | C14 | 119.0° | 90.3° |
| C15 | C21 | C24 | H13 | 179.9° | 179.7° |
| C26 | C22 | C15 | F1 | 180.0° | 180.0° |
| C26 | C22 | C15 | N2 | 179.1° | 180.0° |
| C22 | C15 | N2 | C50 | 121.5° | 89.9° |
| C22 | C15 | N2 | C14 | 59.6° | 89.7° |
| C15 | C22 | C26 | H11 | 179.9° | 180.0° |
| C22 | C15 | C21 | H12 | 179.5° | 180.0° |
| N2 | C15 | C22 | F1 | 0.8° | 0.0° |
| C15 | N2 | C50 | C14 | 179.0° | 179.7° |
| C15 | N2 | C50 | O3 | 4.4° | 0.3° |
| C15 | N2 | C50 | C12 | 175.6° | 179.6° |
| C15 | N2 | C14 | C13 | 162.5° | 162.9° |
| N2 | C15 | C21 | H12 | 0.8° | 0.1° |
| C15 | N2 | C14 | H17 | 43.5° | 78.0° |
| C15 | N2 | C14 | H18 | 78.4° | 44.0° |
| F1 | C22 | C26 | H11 | 0.0° | 0.1° |
| N2 | C50 | O3 | C12 | 179.9° | 179.9° |
| C50 | N2 | C14 | C13 | 16.4° | 17.5° |
| N2 | C50 | C12 | C13 | 11.2° | 16.2° |
| N2 | C50 | C12 | N1 | 133.4° | 102.4° |
| N2 | C50 | C12 | H14 | 105.3° | 135.1° |
| C50 | N2 | C14 | H17 | 135.5° | 101.7° |
| C50 | N2 | C14 | H18 | 102.7° | 136.3° |
| C14 | N2 | C50 | O3 | 176.6° | 179.3° |
| C14 | N2 | C50 | C12 | 3.3° | 0.7° |
| N2 | C14 | C13 | H17 | 119.1° | 119.0° |
| N2 | C14 | C13 | H18 | 119.1° | 118.9° |
| N2 | C14 | C13 | C12 | 22.1° | 25.8° |
| N2 | C14 | C13 | H15 | 97.2° | 92.4° |
| N2 | C14 | C13 | H16 | 141.4° | 143.8° |
| N2 | C14 | H17 | H18 | 122.7° | 121.9° |
| O3 | C50 | C12 | C13 | 168.9° | 163.7° |
| O3 | C50 | C12 | N1 | 46.6° | 77.6° |
| O3 | C50 | C12 | H14 | 74.6° | 44.8° |
| C50 | C12 | C13 | C14 | 20.5° | 25.0° |
| C50 | C12 | C13 | N1 | 119.9° | 118.6° |
| C50 | C12 | C13 | H14 | 116.6° | 118.8° |
| C50 | C12 | N1 | H14 | 120.6° | 122.5° |
| C50 | C12 | N1 | S1 | 116.2° | 96.5° |
| C50 | C12 | N1 | H6 | 5.2° | 83.6° |
| C50 | C12 | C13 | H15 | 98.8° | 93.3° |
| C50 | C12 | C13 | H16 | 139.7° | 142.9° |
| C14 | C13 | C12 | H15 | 119.3° | 118.3° |
| C14 | C13 | C12 | H16 | 119.3° | 117.9° |
| C14 | C13 | C12 | N1 | 140.4° | 93.6° |
| C14 | C13 | C12 | H14 | 96.1° | 143.8° |
| C14 | C13 | H15 | H16 | 122.1° | 123.7° |
| C13 | C14 | H17 | H18 | 122.6° | 122.1° |
| C13 | C12 | N1 | H14 | 122.8° | 122.7° |
| C13 | C12 | N1 | S1 | 127.3° | 148.8° |
| C13 | C12 | N1 | H6 | 111.3° | 31.1° |
| C12 | C13 | H15 | H16 | 122.2° | 123.8° |
| C12 | C13 | C14 | H17 | 141.2° | 93.2° |
| C12 | C13 | C14 | H18 | 97.0° | 144.6° |
| C12 | N1 | S1 | H6 | 121.4° | 179.9° |
| C12 | N1 | S1 | O2 | 174.4° | 48.5° |
| C12 | N1 | S1 | C6 | 58.0° | 65.0° |
| C12 | N1 | S1 | O1 | 58.2° | 178.6° |
| N1 | C12 | C13 | H15 | 21.1° | 148.1° |
| N1 | C12 | C13 | H16 | 100.3° | 24.3° |
| N1 | S1 | O2 | C6 | 115.1° | 114.1° |
| N1 | S1 | O2 | O1 | 115.6° | 123.0° |
| N1 | S1 | C6 | O1 | 113.0° | 113.5° |
| N1 | S1 | C6 | C5 | 121.7° | 115.0° |
| N1 | S1 | C6 | H5 | 58.3° | 65.0° |
| S1 | N1 | C12 | H14 | 4.4° | 26.0° |
| O2 | S1 | C6 | O1 | 135.6° | 132.9° |
| O2 | S1 | C6 | C5 | 126.8° | 131.5° |
| O2 | S1 | C6 | H5 | 53.2° | 48.5° |
| O2 | S1 | N1 | H6 | 53.0° | 131.4° |
| S1 | C6 | C5 | H5 | 180.0° | 180.0° |
| S1 | C6 | C5 | C4 | 179.4° | 180.0° |
| S1 | C6 | C5 | H4 | 0.6° | 0.0° |
| C6 | S1 | N1 | H6 | 63.4° | 115.0° |
| O1 | S1 | C6 | C5 | 8.7° | 1.5° |
| O1 | S1 | C6 | H5 | 171.2° | 178.5° |
| O1 | S1 | N1 | H6 | 179.6° | 1.5° |
| C6 | C5 | C4 | S2 | 15.5° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 164.7° | 180.0° |
| S2 | C4 | C5 | C3 | 179.9° | 179.9° |
| C4 | S2 | C1 | CL1 | 179.8° | 179.9° |
| C4 | S2 | C1 | C2 | 0.4° | 0.2° |
| S2 | C4 | C3 | C2 | 0.3° | 0.1° |
| S2 | C4 | C5 | H4 | 164.5° | 179.9° |
| S2 | C4 | C3 | H19 | 179.7° | 180.0° |
| C1 | S2 | C4 | C5 | 179.7° | 179.9° |
| C1 | S2 | C4 | C3 | 0.4° | 0.0° |
| S2 | C1 | CL1 | C2 | 179.8° | 179.9° |
| S2 | C1 | C2 | C3 | 0.3° | 0.3° |
| S2 | C1 | C2 | H7 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 0.6° | 0.0° |
| C5 | C4 | C3 | H19 | 0.1° | 0.1° |
| C4 | C3 | C2 | C1 | 0.0° | 0.3° |
| C4 | C3 | C2 | H19 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 15.3° | 0.0° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| CL1 | C1 | C2 | C3 | 179.9° | 179.8° |
| CL1 | C1 | C2 | H7 | 0.2° | 0.1° |
| C1 | C2 | C3 | H7 | 180.0° | 179.7° |
| C1 | C2 | C3 | H19 | 180.0° | 179.9° |
| H1 | C8 | H2 | H3 | 120.0° | 120.1° |
| H4 | C5 | C6 | H5 | 179.4° | 180.0° |
| H6 | N1 | C12 | H14 | 125.8° | 153.9° |
| H7 | C2 | C3 | H19 | 0.0° | 0.2° |
| H8 | C7 | H9 | H10 | 120.0° | 120.0° |
| H12 | C21 | C24 | H13 | 0.0° | 0.1° |
| H14 | C12 | C13 | H15 | 144.6° | 25.4° |
| H14 | C12 | C13 | H16 | 23.2° | 98.3° |
| H15 | C13 | C14 | H17 | 21.9° | 148.6° |
| H15 | C13 | C14 | H18 | 143.7° | 26.4° |
| H16 | C13 | C14 | H17 | 99.5° | 24.8° |
| H16 | C13 | C14 | H18 | 22.3° | 97.3° |
