SUA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.45Å | |
| S1 | N1 | sing | 1.66Å | 1.58Å | |
| S1 | C3 | sing | 1.76Å | 1.77Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C6 | N2 | sing | 1.40Å | 1.38Å | |
| N2 | C7 | sing | 1.35Å | 1.26Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| C7 | S2 | doub | 1.71Å | 1.59Å | |
| C7 | O3 | sing | 1.35Å | 1.46Å | |
| O3 | C8 | sing | 1.45Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.38Å | 14.26Å | Aromatic |
| C10 | C13 | doub | 1.33Å | 14.26Å | Aromatic |
| C11 | C12 | doub | 1.33Å | 0.00Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 0.00Å | |
| C12 | S3 | sing | 1.76Å | 0.00Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 0.00Å | |
| S3 | C13 | sing | 1.76Å | 0.00Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 116.9° | 123.2° |
| O1 | S1 | N1 | 110.4° | 106.4° |
| O1 | S1 | C3 | 105.7° | 106.4° |
| O2 | S1 | N1 | 110.6° | 106.4° |
| O2 | S1 | C3 | 105.6° | 106.4° |
| N1 | S1 | C3 | 107.0° | 107.2° |
| S1 | N1 | HN11 | 109.5° | 120.0° |
| S1 | N1 | HN12 | 109.5° | 120.0° |
| S1 | C3 | C2 | 119.2° | 119.9° |
| S1 | C3 | C4 | 121.0° | 119.9° |
| HN11 | N1 | HN12 | 109.4° | 120.0° |
| C2 | C1 | C6 | 118.4° | 119.9° |
| C2 | C1 | H11 | 120.8° | 120.1° |
| C1 | C2 | C3 | 121.8° | 120.1° |
| C1 | C2 | H21 | 119.1° | 120.0° |
| C6 | C1 | H11 | 120.8° | 120.0° |
| C1 | C6 | C5 | 119.4° | 119.9° |
| C1 | C6 | N2 | 121.6° | 120.0° |
| C3 | C2 | H21 | 119.1° | 119.9° |
| C2 | C3 | C4 | 119.7° | 120.1° |
| C3 | C4 | C5 | 119.5° | 120.1° |
| C3 | C4 | H41 | 120.3° | 120.0° |
| C5 | C4 | H41 | 120.3° | 120.0° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| C4 | C5 | H51 | 119.5° | 120.1° |
| C6 | C5 | H51 | 119.6° | 120.0° |
| C5 | C6 | N2 | 119.0° | 120.1° |
| C6 | N2 | C7 | 123.3° | 120.0° |
| C6 | N2 | HN21 | 118.3° | 120.0° |
| C7 | N2 | HN21 | 118.4° | 120.0° |
| N2 | C7 | S2 | 106.0° | 120.0° |
| N2 | C7 | O3 | 136.7° | 120.0° |
| S2 | C7 | O3 | 116.2° | 120.0° |
| C7 | O3 | C8 | 135.9° | 117.0° |
| O3 | C8 | C9 | 100.2° | 109.4° |
| O3 | C8 | H81 | 112.7° | 109.5° |
| O3 | C8 | H82 | 112.7° | 109.5° |
| C9 | C8 | H81 | 112.7° | 109.5° |
| C9 | C8 | H82 | 112.7° | 109.4° |
| C8 | C9 | C10 | 100.1° | 109.5° |
| C8 | C9 | H91 | 112.8° | 109.5° |
| C8 | C9 | H92 | 112.7° | 109.5° |
| H81 | C8 | H82 | 106.1° | 109.5° |
| C10 | C9 | H91 | 112.7° | 109.5° |
| C10 | C9 | H92 | 112.7° | 109.4° |
| C9 | C10 | C11 | 81.2° | 122.5° |
| C9 | C10 | C13 | 81.2° | 122.6° |
| H91 | C9 | H92 | 106.0° | 109.5° |
| C11 | C10 | C13 | 0.0° | 114.9° |
| C10 | C11 | C12 | 90.0° | 114.9° |
| C10 | C11 | H111 | 90.0° | 122.5° |
| C10 | C13 | S3 | 90.0° | 109.6° |
| C10 | C13 | H131 | 90.0° | 125.2° |
| C12 | C11 | H111 | 90.0° | 122.6° |
| C11 | C12 | S3 | 90.0° | 109.6° |
| C11 | C12 | H121 | 90.0° | 125.2° |
| S3 | C12 | H121 | 90.0° | 125.2° |
| C12 | S3 | C13 | 90.0° | 91.0° |
| S3 | C13 | H131 | 90.0° | 125.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | N1 | 127.5° | 123.0° |
| O1 | S1 | O2 | C3 | 117.1° | 122.9° |
| O1 | S1 | N1 | C3 | 114.6° | 113.5° |
| O1 | S1 | N1 | HN11 | 180.0° | 113.5° |
| O1 | S1 | N1 | HN12 | 60.0° | 66.5° |
| O1 | S1 | C3 | C2 | 166.5° | 23.6° |
| O1 | S1 | C3 | C4 | 16.9° | 156.4° |
| O2 | S1 | N1 | C3 | 114.5° | 113.5° |
| O2 | S1 | N1 | HN11 | 49.0° | 113.5° |
| O2 | S1 | N1 | HN12 | 71.0° | 66.5° |
| O2 | S1 | C3 | C2 | 69.0° | 156.5° |
| O2 | S1 | C3 | C4 | 107.6° | 23.5° |
| S1 | N1 | HN11 | HN12 | 120.0° | 180.0° |
| N1 | S1 | C3 | C2 | 48.8° | 90.0° |
| N1 | S1 | C3 | C4 | 134.6° | 90.0° |
| C3 | S1 | N1 | HN11 | 65.5° | 0.0° |
| C3 | S1 | N1 | HN12 | 174.6° | 180.0° |
| S1 | C3 | C2 | C1 | 176.8° | 180.0° |
| S1 | C3 | C2 | C4 | 176.7° | 180.0° |
| S1 | C3 | C2 | H21 | 3.2° | 0.0° |
| S1 | C3 | C4 | C5 | 178.6° | 180.0° |
| S1 | C3 | C4 | H41 | 1.4° | 0.0° |
| C2 | C1 | C6 | H11 | 180.0° | 179.8° |
| C1 | C2 | C3 | H21 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 5.1° | 0.0° |
| C2 | C1 | C6 | N2 | 176.4° | 180.0° |
| C6 | C1 | C2 | C3 | 1.7° | 0.0° |
| C6 | C1 | C2 | H21 | 178.3° | 180.0° |
| C1 | C6 | C5 | C4 | 7.2° | 0.0° |
| C1 | C6 | C5 | N2 | 178.5° | 179.9° |
| C1 | C6 | C5 | H51 | 172.9° | 179.9° |
| C1 | C6 | N2 | C7 | 133.8° | 41.9° |
| C1 | C6 | N2 | HN21 | 46.2° | 138.2° |
| H11 | C1 | C2 | C3 | 178.3° | 179.8° |
| H11 | C1 | C2 | H21 | 1.7° | 0.2° |
| H11 | C1 | C6 | C5 | 174.8° | 179.8° |
| H11 | C1 | C6 | N2 | 3.6° | 0.2° |
| C2 | C3 | C4 | C5 | 1.9° | 0.0° |
| C2 | C3 | C4 | H41 | 178.0° | 180.0° |
| H21 | C2 | C3 | C4 | 179.9° | 180.0° |
| C3 | C4 | C5 | H41 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 5.5° | 0.0° |
| C3 | C4 | C5 | H51 | 174.5° | 180.0° |
| C4 | C5 | C6 | H51 | 180.0° | 179.9° |
| C4 | C5 | C6 | N2 | 174.4° | 179.9° |
| H41 | C4 | C5 | C6 | 174.5° | 180.0° |
| H41 | C4 | C5 | H51 | 5.5° | 0.1° |
| C5 | C6 | N2 | C7 | 44.6° | 138.2° |
| C5 | C6 | N2 | HN21 | 135.4° | 41.7° |
| H51 | C5 | C6 | N2 | 5.6° | 0.0° |
| C6 | N2 | C7 | HN21 | 180.0° | 179.9° |
| C6 | N2 | C7 | S2 | 161.5° | 5.5° |
| C6 | N2 | C7 | O3 | 31.6° | 174.5° |
| N2 | C7 | S2 | O3 | 170.0° | 179.9° |
| N2 | C7 | O3 | C8 | 143.8° | 180.0° |
| HN21 | N2 | C7 | S2 | 18.5° | 174.4° |
| HN21 | N2 | C7 | O3 | 148.4° | 5.6° |
| S2 | C7 | O3 | C8 | 22.2° | 0.0° |
| C7 | O3 | C8 | C9 | 126.5° | 180.0° |
| C7 | O3 | C8 | H81 | 113.5° | 60.0° |
| C7 | O3 | C8 | H82 | 6.5° | 60.0° |
| O3 | C8 | C9 | H81 | 120.0° | 120.0° |
| O3 | C8 | C9 | H82 | 120.0° | 120.0° |
| O3 | C8 | H81 | H82 | 123.8° | 120.0° |
| O3 | C8 | C9 | C10 | 164.9° | 180.0° |
| O3 | C8 | C9 | H91 | 44.9° | 60.0° |
| O3 | C8 | C9 | H92 | 75.1° | 60.0° |
| C9 | C8 | H81 | H82 | 123.7° | 120.0° |
| C8 | C9 | C10 | H91 | 120.0° | 120.0° |
| C8 | C9 | C10 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H92 | 123.8° | 120.0° |
| C8 | C9 | C10 | C11 | 132.8° | 90.0° |
| C8 | C9 | C10 | C13 | 132.8° | 90.3° |
| H81 | C8 | C9 | C10 | 75.1° | 60.0° |
| H81 | C8 | C9 | H91 | 165.0° | 180.0° |
| H81 | C8 | C9 | H92 | 44.9° | 60.0° |
| H82 | C8 | C9 | C10 | 44.9° | 60.0° |
| H82 | C8 | C9 | H91 | 75.1° | 60.0° |
| H82 | C8 | C9 | H92 | 164.9° | 180.0° |
| C10 | C9 | H91 | H92 | 123.8° | 120.0° |
| C9 | C10 | C11 | C13 | 90.0° | 179.7° |
| C9 | C10 | C11 | C12 | 90.0° | 179.9° |
| C9 | C10 | C11 | H111 | 90.0° | 0.0° |
| C9 | C10 | C13 | S3 | 90.0° | 179.9° |
| C9 | C10 | C13 | H131 | 90.0° | 0.0° |
| H91 | C9 | C10 | C11 | 12.8° | 30.0° |
| H91 | C9 | C10 | C13 | 12.8° | 149.7° |
| H92 | C9 | C10 | C11 | 107.2° | 150.0° |
| H92 | C9 | C10 | C13 | 107.2° | 29.7° |
| C10 | C11 | C12 | H111 | 90.0° | 180.0° |
| C10 | C11 | C12 | S3 | 90.0° | 0.0° |
| C10 | C11 | C12 | H121 | 90.0° | 179.9° |
| C11 | C10 | C13 | S3 | 90.0° | 0.3° |
| C11 | C10 | C13 | H131 | 90.0° | 179.7° |
| C13 | C10 | C11 | C12 | 90.0° | 0.2° |
| C13 | C10 | C11 | H111 | 90.0° | 179.7° |
| C10 | C13 | S3 | C12 | 90.0° | 0.3° |
| C10 | C13 | S3 | H131 | 90.0° | 179.9° |
| C11 | C12 | S3 | H121 | 90.0° | 179.9° |
| C11 | C12 | S3 | C13 | 90.0° | 0.2° |
| H111 | C11 | C12 | S3 | 90.0° | 180.0° |
| H111 | C11 | C12 | H121 | 90.0° | 0.1° |
| C12 | S3 | C13 | H131 | 90.0° | 179.8° |
| H121 | C12 | S3 | C13 | 90.0° | 179.9° |
