SK2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | S1 | sing | 1.42Å | 1.48Å | |
| O6 | HO6 | sing | 6.22Å | 0.95Å | |
| S1 | O4 | doub | 1.52Å | 1.47Å | |
| S1 | O5 | doub | 1.42Å | 1.47Å | |
| S1 | N3 | sing | 1.66Å | 1.62Å | |
| N3 | C15 | sing | 1.40Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N2 | sing | 1.47Å | 1.47Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C5 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C7 | O3 | doub | 1.22Å | 1.23Å | |
| C7 | O2 | sing | 1.35Å | 1.44Å | |
| O2 | C8 | sing | 1.45Å | 1.43Å | |
| C8 | C11 | sing | 1.51Å | 1.51Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C11 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C9 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C18 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C10 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | O6 | HO6 | 108.3° | 71.6° |
| O6 | S1 | O4 | 108.3° | 105.7° |
| O6 | S1 | O5 | 114.4° | 125.3° |
| O6 | S1 | N3 | 106.1° | 105.7° |
| O4 | S1 | O5 | 114.0° | 105.8° |
| O4 | S1 | N3 | 107.5° | 107.4° |
| O5 | S1 | N3 | 106.1° | 105.8° |
| S1 | N3 | C15 | 121.8° | 120.0° |
| S1 | N3 | HN3 | 107.8° | 120.0° |
| C15 | N3 | HN3 | 107.8° | 120.0° |
| N3 | C15 | C16 | 119.9° | 120.2° |
| N3 | C15 | C14 | 121.4° | 120.2° |
| C16 | C15 | C14 | 118.7° | 119.6° |
| C15 | C16 | C1 | 121.6° | 119.7° |
| C15 | C16 | H16 | 119.2° | 120.2° |
| C15 | C14 | C13 | 120.5° | 120.5° |
| C15 | C14 | H14 | 119.6° | 119.8° |
| C1 | C16 | H16 | 119.2° | 120.1° |
| C16 | C1 | C2 | 118.4° | 120.7° |
| C16 | C1 | H1 | 120.9° | 119.6° |
| C13 | C14 | H14 | 119.9° | 119.7° |
| C14 | C13 | C12 | 119.1° | 117.7° |
| C14 | C13 | C2 | 119.7° | 119.9° |
| C12 | C13 | C2 | 121.2° | 122.4° |
| C13 | C12 | N2 | 112.6° | 109.7° |
| C13 | C12 | H121 | 111.1° | 109.4° |
| C13 | C12 | H122 | 111.1° | 109.4° |
| C13 | C2 | C3 | 119.7° | 122.8° |
| C13 | C2 | C1 | 121.2° | 119.6° |
| N2 | C12 | H121 | 111.1° | 109.5° |
| N2 | C12 | H122 | 111.1° | 109.5° |
| C12 | N2 | C4 | 121.8° | 117.3° |
| C12 | N2 | C7 | 121.6° | 121.4° |
| H121 | C12 | H122 | 99.3° | 109.4° |
| C4 | N2 | C7 | 116.6° | 121.3° |
| N2 | C4 | C5 | 112.2° | 109.8° |
| N2 | C4 | C3 | 107.3° | 107.9° |
| N2 | C4 | H4 | 110.9° | 109.8° |
| N2 | C7 | O3 | 125.5° | 120.0° |
| N2 | C7 | O2 | 113.3° | 120.0° |
| C5 | C4 | C3 | 114.0° | 109.8° |
| C5 | C4 | H4 | 103.6° | 109.8° |
| C4 | C5 | O1 | 120.6° | 120.0° |
| C4 | C5 | N1 | 119.1° | 120.0° |
| C3 | C4 | H4 | 108.9° | 109.7° |
| C4 | C3 | C2 | 108.4° | 110.9° |
| C4 | C3 | H31 | 112.6° | 109.2° |
| C4 | C3 | H32 | 112.6° | 109.2° |
| O1 | C5 | N1 | 120.3° | 120.0° |
| C5 | N1 | C6 | 119.4° | 120.0° |
| C5 | N1 | HN1 | 115.5° | 120.0° |
| C6 | N1 | HN1 | 125.0° | 120.0° |
| N1 | C6 | H61 | 108.6° | 109.4° |
| N1 | C6 | H62 | 119.5° | 109.5° |
| N1 | C6 | H63 | 108.7° | 109.4° |
| H61 | C6 | H62 | 108.6° | 109.5° |
| H61 | C6 | H63 | 101.4° | 109.5° |
| H62 | C6 | H63 | 108.6° | 109.5° |
| C2 | C3 | H31 | 112.6° | 109.2° |
| C2 | C3 | H32 | 112.6° | 109.2° |
| C3 | C2 | C1 | 119.1° | 117.6° |
| H31 | C3 | H32 | 97.9° | 109.1° |
| C2 | C1 | H1 | 120.8° | 119.6° |
| O3 | C7 | O2 | 121.2° | 120.0° |
| C7 | O2 | C8 | 118.9° | 120.0° |
| O2 | C8 | C11 | 104.6° | 109.4° |
| O2 | C8 | H81 | 114.0° | 109.5° |
| O2 | C8 | H82 | 114.0° | 109.5° |
| C11 | C8 | H81 | 114.1° | 109.4° |
| C11 | C8 | H82 | 114.0° | 109.4° |
| C8 | C11 | C19 | 121.7° | 120.0° |
| C8 | C11 | C18 | 117.0° | 120.0° |
| H81 | C8 | H82 | 96.4° | 109.5° |
| C19 | C11 | C18 | 121.3° | 120.1° |
| C11 | C19 | C9 | 118.8° | 120.0° |
| C11 | C19 | H19 | 120.8° | 120.1° |
| C11 | C18 | C10 | 119.8° | 120.0° |
| C11 | C18 | H18 | 120.1° | 120.0° |
| C9 | C19 | H19 | 120.4° | 120.0° |
| C19 | C9 | C17 | 119.7° | 120.0° |
| C19 | C9 | H9 | 120.0° | 120.0° |
| C17 | C9 | H9 | 120.3° | 120.0° |
| C9 | C17 | C10 | 121.5° | 120.0° |
| C9 | C17 | H17 | 119.4° | 120.0° |
| C10 | C18 | H18 | 120.1° | 120.0° |
| C18 | C10 | C17 | 118.7° | 120.0° |
| C18 | C10 | H10 | 120.8° | 120.0° |
| C17 | C10 | H10 | 120.5° | 120.0° |
| C10 | C17 | H17 | 119.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | S1 | O4 | O5 | 128.5° | 134.8° |
| O6 | S1 | O4 | N3 | 114.3° | 112.6° |
| O6 | S1 | O5 | N3 | 116.7° | 123.1° |
| O6 | S1 | N3 | C15 | 53.7° | 47.6° |
| O6 | S1 | N3 | HN3 | 71.6° | 132.5° |
| HO6 | O6 | S1 | O4 | 180.0° | 88.0° |
| HO6 | O6 | S1 | O5 | 51.7° | 148.9° |
| HO6 | O6 | S1 | N3 | 64.9° | 25.8° |
| O4 | S1 | O5 | N3 | 118.0° | 113.8° |
| O4 | S1 | N3 | C15 | 62.0° | 65.0° |
| O4 | S1 | N3 | HN3 | 172.7° | 115.0° |
| O5 | S1 | N3 | C15 | 175.8° | 177.6° |
| O5 | S1 | N3 | HN3 | 50.5° | 2.3° |
| S1 | N3 | C15 | HN3 | 125.3° | 179.9° |
| S1 | N3 | C15 | C16 | 84.1° | 45.0° |
| S1 | N3 | C15 | C14 | 98.3° | 134.9° |
| N3 | C15 | C16 | C14 | 177.7° | 179.9° |
| N3 | C15 | C16 | C1 | 179.2° | 179.8° |
| N3 | C15 | C16 | H16 | 0.8° | 0.1° |
| N3 | C15 | C14 | C13 | 179.0° | 179.9° |
| N3 | C15 | C14 | H14 | 1.0° | 0.1° |
| HN3 | N3 | C15 | C16 | 150.7° | 135.1° |
| HN3 | N3 | C15 | C14 | 27.0° | 45.0° |
| C15 | C16 | C1 | H16 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 1.3° | 0.0° |
| C16 | C15 | C14 | H14 | 178.7° | 180.0° |
| C15 | C16 | C1 | C2 | 1.0° | 0.1° |
| C15 | C16 | C1 | H1 | 179.0° | 179.9° |
| C14 | C15 | C16 | C1 | 1.5° | 0.3° |
| C14 | C15 | C16 | H16 | 178.5° | 179.8° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.7° | 178.9° |
| C15 | C14 | C13 | C2 | 0.6° | 0.4° |
| C16 | C1 | C2 | C13 | 0.3° | 0.3° |
| C16 | C1 | C2 | C3 | 179.3° | 179.5° |
| C16 | C1 | C2 | H1 | 180.0° | 180.0° |
| H16 | C16 | C1 | C2 | 179.0° | 180.0° |
| H16 | C16 | C1 | H1 | 0.9° | 0.0° |
| C14 | C13 | C12 | C2 | 179.1° | 179.3° |
| C14 | C13 | C12 | N2 | 164.4° | 169.2° |
| C14 | C13 | C12 | H121 | 70.4° | 49.1° |
| C14 | C13 | C12 | H122 | 39.1° | 70.7° |
| C14 | C13 | C2 | C3 | 179.5° | 179.2° |
| C14 | C13 | C2 | C1 | 0.1° | 0.6° |
| H14 | C14 | C13 | C12 | 0.3° | 1.2° |
| H14 | C14 | C13 | C2 | 179.4° | 179.5° |
| C13 | C12 | N2 | H121 | 125.3° | 120.1° |
| C13 | C12 | N2 | H122 | 125.2° | 120.0° |
| C13 | C12 | H121 | H122 | 117.0° | 119.8° |
| C13 | C12 | N2 | C4 | 11.9° | 44.4° |
| C13 | C12 | N2 | C7 | 168.9° | 135.6° |
| C12 | C13 | C2 | C3 | 0.4° | 1.5° |
| C12 | C13 | C2 | C1 | 179.2° | 178.7° |
| C2 | C13 | C12 | N2 | 14.8° | 11.5° |
| C2 | C13 | C12 | H121 | 110.5° | 131.6° |
| C2 | C13 | C12 | H122 | 140.0° | 108.6° |
| C13 | C2 | C3 | C4 | 38.5° | 20.2° |
| C13 | C2 | C3 | C1 | 179.6° | 179.8° |
| C13 | C2 | C3 | H31 | 86.7° | 100.2° |
| C13 | C2 | C3 | H32 | 163.8° | 140.6° |
| C13 | C2 | C1 | H1 | 179.8° | 179.7° |
| N2 | C12 | H121 | H122 | 117.0° | 119.9° |
| C12 | N2 | C4 | C7 | 179.3° | 180.0° |
| C12 | N2 | C4 | C5 | 76.7° | 176.2° |
| C12 | N2 | C4 | C3 | 49.3° | 64.2° |
| C12 | N2 | C4 | H4 | 168.0° | 55.4° |
| C12 | N2 | C7 | O3 | 179.6° | 174.0° |
| C12 | N2 | C7 | O2 | 0.2° | 6.0° |
| H121 | C12 | N2 | C4 | 137.1° | 164.4° |
| H121 | C12 | N2 | C7 | 43.6° | 15.6° |
| H122 | C12 | N2 | C4 | 113.3° | 75.7° |
| H122 | C12 | N2 | C7 | 65.9° | 104.3° |
| N2 | C4 | C5 | C3 | 122.2° | 118.5° |
| N2 | C4 | C5 | H4 | 119.6° | 120.8° |
| N2 | C4 | C3 | H4 | 120.0° | 119.6° |
| N2 | C4 | C5 | O1 | 161.0° | 93.6° |
| N2 | C4 | C5 | N1 | 17.0° | 86.3° |
| N2 | C4 | C3 | C2 | 59.6° | 47.5° |
| N2 | C4 | C3 | H31 | 65.6° | 72.9° |
| N2 | C4 | C3 | H32 | 175.2° | 167.9° |
| C4 | N2 | C7 | O3 | 1.2° | 6.0° |
| C4 | N2 | C7 | O2 | 179.1° | 174.0° |
| C7 | N2 | C4 | C5 | 102.6° | 3.8° |
| C7 | N2 | C4 | C3 | 131.5° | 115.8° |
| C7 | N2 | C4 | H4 | 12.7° | 124.6° |
| N2 | C7 | O3 | O2 | 179.7° | 180.0° |
| N2 | C7 | O2 | C8 | 175.0° | 180.0° |
| C5 | C4 | C3 | H4 | 115.1° | 120.8° |
| C4 | C5 | O1 | N1 | 178.0° | 179.9° |
| C4 | C5 | N1 | C6 | 179.6° | 180.0° |
| C4 | C5 | N1 | HN1 | 0.4° | 0.1° |
| C5 | C4 | C3 | C2 | 65.3° | 167.2° |
| C5 | C4 | C3 | H31 | 169.5° | 46.8° |
| C5 | C4 | C3 | H32 | 60.0° | 72.5° |
| C3 | C4 | C5 | O1 | 38.8° | 24.9° |
| C3 | C4 | C5 | N1 | 139.2° | 155.2° |
| C4 | C3 | C2 | H31 | 125.2° | 120.4° |
| C4 | C3 | C2 | H32 | 125.3° | 120.3° |
| C4 | C3 | H31 | H32 | 118.6° | 119.3° |
| C4 | C3 | C2 | C1 | 141.0° | 159.9° |
| H4 | C4 | C5 | O1 | 79.4° | 145.6° |
| H4 | C4 | C5 | N1 | 102.6° | 34.5° |
| H4 | C4 | C3 | C2 | 179.6° | 72.1° |
| H4 | C4 | C3 | H31 | 54.4° | 167.6° |
| H4 | C4 | C3 | H32 | 55.1° | 48.3° |
| O1 | C5 | N1 | C6 | 1.6° | 0.1° |
| O1 | C5 | N1 | HN1 | 178.4° | 180.0° |
| C5 | N1 | C6 | HN1 | 180.0° | 180.0° |
| C5 | N1 | C6 | H61 | 54.7° | 179.9° |
| C5 | N1 | C6 | H62 | 180.0° | 60.0° |
| C5 | N1 | C6 | H63 | 54.7° | 60.0° |
| N1 | C6 | H61 | H62 | 131.4° | 120.0° |
| N1 | C6 | H61 | H63 | 114.3° | 120.0° |
| N1 | C6 | H62 | H63 | 125.3° | 119.9° |
| HN1 | N1 | C6 | H61 | 125.2° | 0.0° |
| HN1 | N1 | C6 | H62 | 0.0° | 120.0° |
| HN1 | N1 | C6 | H63 | 125.3° | 120.0° |
| H61 | C6 | H62 | H63 | 109.4° | 120.1° |
| C2 | C3 | H31 | H32 | 118.5° | 119.3° |
| C3 | C2 | C1 | H1 | 0.7° | 0.5° |
| H31 | C3 | C2 | C1 | 93.7° | 79.7° |
| H32 | C3 | C2 | C1 | 15.8° | 39.6° |
| O3 | C7 | O2 | C8 | 4.7° | 0.0° |
| C7 | O2 | C8 | C11 | 161.5° | 180.0° |
| C7 | O2 | C8 | H81 | 36.2° | 60.1° |
| C7 | O2 | C8 | H82 | 73.2° | 60.0° |
| O2 | C8 | C11 | H81 | 125.3° | 120.0° |
| O2 | C8 | C11 | H82 | 125.3° | 120.0° |
| O2 | C8 | H81 | H82 | 119.9° | 120.1° |
| O2 | C8 | C11 | C19 | 63.6° | 90.0° |
| O2 | C8 | C11 | C18 | 115.6° | 90.3° |
| C11 | C8 | H81 | H82 | 119.9° | 119.9° |
| C8 | C11 | C19 | C18 | 179.2° | 179.8° |
| C8 | C11 | C19 | C9 | 179.9° | 180.0° |
| C8 | C11 | C19 | H19 | 0.1° | 0.0° |
| C8 | C11 | C18 | C10 | 179.4° | 179.8° |
| C8 | C11 | C18 | H18 | 0.6° | 0.2° |
| H81 | C8 | C11 | C19 | 61.6° | 30.0° |
| H81 | C8 | C11 | C18 | 119.1° | 149.8° |
| H82 | C8 | C11 | C19 | 171.1° | 150.0° |
| H82 | C8 | C11 | C18 | 9.7° | 29.8° |
| C11 | C19 | C9 | H19 | 180.0° | 180.0° |
| C11 | C19 | C9 | C17 | 0.3° | 0.0° |
| C11 | C19 | C9 | H9 | 179.7° | 180.0° |
| C19 | C11 | C18 | C10 | 1.3° | 0.4° |
| C19 | C11 | C18 | H18 | 178.7° | 180.0° |
| C18 | C11 | C19 | C9 | 0.9° | 0.2° |
| C18 | C11 | C19 | H19 | 179.1° | 179.8° |
| C11 | C18 | C10 | H18 | 180.0° | 179.6° |
| C11 | C18 | C10 | C17 | 1.1° | 0.4° |
| C11 | C18 | C10 | H10 | 178.9° | 179.7° |
| C19 | C9 | C17 | H9 | 180.0° | 180.0° |
| C19 | C9 | C17 | C10 | 0.1° | 0.0° |
| C19 | C9 | C17 | H17 | 179.9° | 180.0° |
| H19 | C19 | C9 | C17 | 179.7° | 180.0° |
| H19 | C19 | C9 | H9 | 0.3° | 0.0° |
| C9 | C17 | C10 | C18 | 0.5° | 0.2° |
| C9 | C17 | C10 | H17 | 180.0° | 180.0° |
| C9 | C17 | C10 | H10 | 179.5° | 179.9° |
| H9 | C9 | C17 | C10 | 179.8° | 180.0° |
| H9 | C9 | C17 | H17 | 0.1° | 0.0° |
| C18 | C10 | C17 | H10 | 180.0° | 179.8° |
| C18 | C10 | C17 | H17 | 179.5° | 179.8° |
| H18 | C18 | C10 | C17 | 178.9° | 180.0° |
| H18 | C18 | C10 | H10 | 1.1° | 0.2° |
| H10 | C10 | C17 | H17 | 0.5° | 0.0° |
