8S2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F4 | C2 | sing | 1.40Å | 1.37Å | |
| N54 | C52 | sing | 1.35Å | 1.37Å | |
| F1 | C2 | sing | 1.40Å | 1.33Å | |
| C2 | O5 | sing | 1.43Å | 1.41Å | |
| C2 | F3 | sing | 1.40Å | 1.36Å | |
| O53 | C52 | doub | 1.22Å | 1.25Å | |
| C52 | N41 | sing | 1.35Å | 1.35Å | |
| O5 | C6 | sing | 1.36Å | 1.40Å | |
| N41 | C39 | sing | 1.38Å | 1.44Å | Aromatic |
| N41 | C42 | sing | 1.38Å | 1.40Å | Aromatic |
| C39 | C38 | doub | 1.34Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| O35 | C34 | doub | 1.22Å | 1.27Å | |
| C42 | C50 | doub | 1.39Å | 1.45Å | Aromatic |
| C42 | C43 | sing | 1.41Å | 1.40Å | Aromatic |
| C38 | N36 | sing | 1.41Å | 1.40Å | |
| C38 | C43 | sing | 1.47Å | 1.54Å | Aromatic |
| N16 | C9 | sing | 1.40Å | 1.37Å | |
| N16 | C18 | sing | 1.35Å | 1.35Å | |
| C34 | N36 | sing | 1.35Å | 1.33Å | |
| C34 | N22 | sing | 1.35Å | 1.39Å | |
| C50 | C48 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | N22 | sing | 1.47Å | 1.44Å | |
| C20 | C28 | sing | 1.54Å | 1.57Å | |
| C20 | C18 | sing | 1.51Å | 1.50Å | |
| C14 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C43 | C44 | doub | 1.39Å | 1.40Å | Aromatic |
| N22 | C23 | sing | 1.47Å | 1.46Å | |
| C28 | C26 | sing | 1.55Å | 1.56Å | |
| C18 | O19 | doub | 1.21Å | 1.22Å | |
| C48 | C46 | doub | 1.39Å | 1.42Å | Aromatic |
| C23 | C26 | sing | 1.55Å | 1.55Å | |
| C10 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C44 | C46 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | N31 | sing | 1.47Å | 1.47Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| N16 | H9 | sing | 0.97Å | 1.00Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| N31 | H12 | sing | 1.01Å | 1.00Å | |
| N31 | H13 | sing | 1.01Å | 1.00Å | |
| N36 | H15 | sing | 0.97Å | 1.00Å | |
| C39 | H16 | sing | 1.08Å | 1.08Å | |
| C44 | H17 | sing | 1.08Å | 1.08Å | |
| C46 | H18 | sing | 1.08Å | 1.08Å | |
| C48 | H19 | sing | 1.08Å | 1.08Å | |
| C50 | H20 | sing | 1.08Å | 1.08Å | |
| N54 | H21 | sing | 0.97Å | 1.00Å | |
| N54 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F4 | C2 | F1 | 110.2° | 109.5° |
| F4 | C2 | O5 | 107.9° | 109.4° |
| F4 | C2 | F3 | 116.1° | 109.5° |
| N54 | C52 | O53 | 117.0° | 120.0° |
| N54 | C52 | N41 | 116.5° | 120.0° |
| C52 | N54 | H21 | 120.0° | 120.0° |
| C52 | N54 | H22 | 120.0° | 120.0° |
| F1 | C2 | O5 | 109.0° | 109.5° |
| F1 | C2 | F3 | 106.8° | 109.5° |
| O5 | C2 | F3 | 106.7° | 109.5° |
| C2 | O5 | C6 | 116.5° | 117.0° |
| O53 | C52 | N41 | 126.2° | 120.0° |
| C52 | N41 | C39 | 124.7° | 125.1° |
| C52 | N41 | C42 | 125.0° | 125.2° |
| O5 | C6 | C7 | 117.2° | 120.0° |
| O5 | C6 | C14 | 122.0° | 120.0° |
| C39 | N41 | C42 | 110.3° | 109.7° |
| N41 | C39 | C38 | 108.2° | 109.7° |
| N41 | C39 | H16 | 125.9° | 125.1° |
| N41 | C42 | C50 | 130.6° | 133.3° |
| N41 | C42 | C43 | 108.3° | 107.3° |
| C39 | C38 | N36 | 128.8° | 126.4° |
| C39 | C38 | C43 | 107.0° | 107.1° |
| C38 | C39 | H16 | 125.9° | 125.1° |
| C6 | C7 | C9 | 117.7° | 119.9° |
| C7 | C6 | C14 | 120.7° | 119.9° |
| C6 | C7 | H1 | 121.1° | 120.1° |
| C7 | C9 | N16 | 117.0° | 120.0° |
| C7 | C9 | C10 | 122.2° | 119.9° |
| C9 | C7 | H1 | 121.2° | 120.1° |
| C6 | C14 | C12 | 121.0° | 120.1° |
| C6 | C14 | H8 | 119.5° | 119.9° |
| O35 | C34 | N36 | 120.3° | 120.0° |
| O35 | C34 | N22 | 117.7° | 120.0° |
| C50 | C42 | C43 | 121.1° | 119.5° |
| C42 | C50 | C48 | 118.6° | 119.9° |
| C42 | C50 | H20 | 120.7° | 120.0° |
| C42 | C43 | C38 | 106.2° | 106.2° |
| C42 | C43 | C44 | 119.8° | 119.9° |
| N36 | C38 | C43 | 124.1° | 126.5° |
| C38 | N36 | C34 | 126.5° | 120.1° |
| C38 | N36 | H15 | 116.7° | 119.9° |
| C38 | C43 | C44 | 133.9° | 133.9° |
| C9 | N16 | C18 | 126.5° | 120.0° |
| N16 | C9 | C10 | 120.7° | 120.0° |
| C9 | N16 | H9 | 116.8° | 120.0° |
| N16 | C18 | C20 | 110.9° | 120.0° |
| N16 | C18 | O19 | 128.2° | 120.0° |
| C18 | N16 | H9 | 116.7° | 120.1° |
| N36 | C34 | N22 | 122.0° | 120.0° |
| C34 | N36 | H15 | 116.8° | 120.0° |
| C34 | N22 | C20 | 119.3° | 125.7° |
| C34 | N22 | C23 | 126.0° | 125.7° |
| C50 | C48 | C46 | 119.7° | 120.6° |
| C50 | C48 | H19 | 120.2° | 119.7° |
| C48 | C50 | H20 | 120.7° | 120.0° |
| C9 | C10 | C12 | 119.0° | 120.1° |
| C9 | C10 | H2 | 120.5° | 120.0° |
| N22 | C20 | C28 | 104.2° | 107.3° |
| N22 | C20 | C18 | 114.8° | 109.9° |
| C20 | N22 | C23 | 114.7° | 108.7° |
| N22 | C20 | H3 | 108.5° | 109.8° |
| C28 | C20 | C18 | 114.1° | 109.9° |
| C20 | C28 | C26 | 100.0° | 102.9° |
| C28 | C20 | H3 | 107.0° | 109.9° |
| C20 | C28 | H5 | 111.8° | 110.7° |
| C20 | C28 | H6 | 111.8° | 110.7° |
| C20 | C18 | O19 | 120.3° | 120.0° |
| C18 | C20 | H3 | 107.8° | 110.0° |
| C14 | C12 | C10 | 119.4° | 120.1° |
| C14 | C12 | H7 | 120.3° | 119.9° |
| C12 | C14 | H8 | 119.5° | 120.0° |
| C43 | C44 | C46 | 120.4° | 119.7° |
| C43 | C44 | H17 | 119.8° | 120.1° |
| N22 | C23 | C26 | 100.3° | 104.9° |
| N22 | C23 | H10 | 111.7° | 110.4° |
| N22 | C23 | H11 | 111.7° | 110.4° |
| C28 | C26 | C23 | 103.8° | 101.6° |
| C28 | C26 | N31 | 108.1° | 111.0° |
| C28 | C26 | H4 | 109.2° | 111.0° |
| C26 | C28 | H5 | 111.8° | 110.7° |
| C26 | C28 | H6 | 111.8° | 110.7° |
| C48 | C46 | C44 | 120.3° | 120.3° |
| C48 | C46 | H18 | 119.8° | 119.8° |
| C46 | C48 | H19 | 120.1° | 119.7° |
| C23 | C26 | N31 | 115.8° | 111.0° |
| C23 | C26 | H4 | 109.3° | 111.1° |
| C26 | C23 | H10 | 111.7° | 110.4° |
| C26 | C23 | H11 | 111.7° | 110.3° |
| C12 | C10 | H2 | 120.5° | 120.0° |
| C10 | C12 | H7 | 120.3° | 120.0° |
| C46 | C44 | H17 | 119.8° | 120.2° |
| C44 | C46 | H18 | 119.8° | 119.8° |
| N31 | C26 | H4 | 110.3° | 110.9° |
| C26 | N31 | H12 | 109.5° | 111.0° |
| C26 | N31 | H13 | 109.5° | 111.0° |
| H5 | C28 | H6 | 109.5° | 110.8° |
| H10 | C23 | H11 | 109.5° | 110.4° |
| H12 | N31 | H13 | 109.5° | 111.0° |
| H21 | N54 | H22 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F4 | C2 | F1 | O5 | 118.2° | 119.9° |
| F4 | C2 | F1 | F3 | 126.9° | 120.0° |
| F4 | C2 | O5 | F3 | 125.4° | 120.0° |
| F4 | C2 | O5 | C6 | 178.8° | 180.0° |
| N54 | C52 | O53 | N41 | 173.8° | 180.0° |
| N54 | C52 | N41 | C39 | 4.7° | 0.0° |
| N54 | C52 | N41 | C42 | 175.6° | 180.0° |
| C52 | N54 | H21 | H22 | 180.0° | 179.9° |
| F1 | C2 | O5 | F3 | 115.0° | 120.0° |
| F1 | C2 | O5 | C6 | 61.6° | 60.0° |
| C2 | O5 | C6 | C7 | 91.8° | 179.7° |
| C2 | O5 | C6 | C14 | 90.1° | 0.0° |
| F3 | C2 | O5 | C6 | 53.4° | 60.0° |
| O53 | C52 | N41 | C39 | 178.5° | 180.0° |
| O53 | C52 | N41 | C42 | 1.8° | 0.0° |
| O53 | C52 | N54 | H21 | 0.0° | 180.0° |
| O53 | C52 | N54 | H22 | 180.0° | 0.0° |
| C52 | N41 | C39 | C42 | 179.7° | 179.9° |
| C52 | N41 | C39 | C38 | 179.6° | 179.9° |
| C52 | N41 | C42 | C50 | 2.7° | 0.0° |
| C52 | N41 | C42 | C43 | 178.2° | 179.8° |
| C52 | N41 | C39 | H16 | 0.4° | 0.0° |
| N41 | C52 | N54 | H21 | 174.4° | 0.1° |
| N41 | C52 | N54 | H22 | 5.6° | 180.0° |
| O5 | C6 | C7 | C14 | 178.2° | 179.7° |
| O5 | C6 | C7 | C9 | 177.2° | 179.8° |
| O5 | C6 | C14 | C12 | 177.1° | 179.8° |
| O5 | C6 | C7 | H1 | 2.8° | 0.3° |
| O5 | C6 | C14 | H8 | 2.9° | 0.3° |
| N41 | C39 | C38 | H16 | 180.0° | 180.0° |
| C39 | N41 | C42 | C50 | 177.6° | 180.0° |
| C39 | N41 | C42 | C43 | 1.5° | 0.3° |
| N41 | C39 | C38 | N36 | 177.0° | 180.0° |
| N41 | C39 | C38 | C43 | 1.2° | 0.3° |
| C42 | N41 | C39 | C38 | 0.1° | 0.0° |
| N41 | C42 | C50 | C43 | 179.0° | 179.7° |
| N41 | C42 | C43 | C38 | 2.1° | 0.4° |
| N41 | C42 | C50 | C48 | 179.9° | 179.2° |
| N41 | C42 | C43 | C44 | 179.0° | 179.7° |
| C42 | N41 | C39 | H16 | 179.9° | 180.0° |
| N41 | C42 | C50 | H20 | 0.1° | 0.0° |
| C39 | C38 | C43 | C42 | 2.1° | 0.4° |
| C39 | C38 | N36 | C43 | 175.2° | 179.7° |
| C39 | C38 | N36 | C34 | 102.4° | 0.4° |
| C39 | C38 | C43 | C44 | 178.3° | 179.7° |
| C39 | C38 | N36 | H15 | 77.6° | 179.6° |
| C6 | C7 | C9 | H1 | 180.0° | 180.0° |
| C6 | C7 | C9 | N16 | 177.3° | 179.9° |
| C6 | C7 | C9 | C10 | 0.0° | 0.0° |
| C7 | C6 | C14 | C12 | 1.0° | 0.1° |
| C7 | C6 | C14 | H8 | 179.0° | 180.0° |
| C9 | C7 | C6 | C14 | 1.0° | 0.0° |
| C7 | C9 | N16 | C10 | 177.3° | 179.9° |
| C7 | C9 | N16 | C18 | 150.8° | 144.9° |
| C7 | C9 | C10 | C12 | 0.9° | 0.1° |
| C7 | C9 | C10 | H2 | 179.1° | 179.9° |
| C7 | C9 | N16 | H9 | 29.2° | 35.0° |
| C6 | C14 | C12 | H8 | 180.0° | 179.9° |
| C6 | C14 | C12 | C10 | 0.0° | 0.1° |
| C14 | C6 | C7 | H1 | 179.0° | 180.0° |
| C6 | C14 | C12 | H7 | 180.0° | 180.0° |
| O35 | C34 | N36 | C38 | 3.0° | 0.1° |
| O35 | C34 | N36 | N22 | 178.9° | 179.9° |
| O35 | C34 | N22 | C20 | 2.5° | 0.0° |
| O35 | C34 | N22 | C23 | 179.2° | 180.0° |
| O35 | C34 | N36 | H15 | 177.0° | 180.0° |
| C50 | C42 | C43 | C38 | 177.1° | 179.8° |
| C42 | C50 | C48 | H20 | 180.0° | 179.2° |
| C50 | C42 | C43 | C44 | 0.2° | 0.1° |
| C42 | C50 | C48 | C46 | 0.9° | 0.7° |
| C42 | C50 | C48 | H19 | 179.1° | 179.8° |
| C42 | C43 | C38 | N36 | 178.1° | 179.9° |
| C42 | C43 | C38 | C44 | 176.2° | 179.8° |
| C43 | C42 | C50 | C48 | 1.1° | 0.5° |
| C42 | C43 | C44 | C46 | 1.7° | 0.2° |
| C42 | C43 | C44 | H17 | 178.3° | 179.8° |
| C43 | C42 | C50 | H20 | 178.9° | 179.7° |
| C38 | N36 | C34 | H15 | 180.0° | 180.0° |
| C38 | N36 | C34 | N22 | 178.1° | 180.0° |
| N36 | C38 | C43 | C44 | 5.6° | 0.0° |
| N36 | C38 | C39 | H16 | 3.0° | 0.0° |
| C43 | C38 | N36 | C34 | 72.8° | 180.0° |
| C38 | C43 | C44 | C46 | 177.5° | 180.0° |
| C43 | C38 | N36 | H15 | 107.2° | 0.0° |
| C43 | C38 | C39 | H16 | 178.8° | 179.8° |
| C38 | C43 | C44 | H17 | 2.5° | 0.0° |
| C9 | N16 | C18 | H9 | 180.0° | 179.9° |
| C9 | N16 | C18 | C20 | 179.2° | 175.4° |
| C9 | N16 | C18 | O19 | 9.6° | 4.7° |
| N16 | C9 | C10 | C12 | 178.1° | 180.0° |
| N16 | C9 | C7 | H1 | 2.7° | 0.1° |
| N16 | C9 | C10 | H2 | 1.9° | 0.0° |
| C18 | N16 | C9 | C10 | 31.8° | 35.2° |
| N16 | C18 | C20 | N22 | 146.7° | 161.4° |
| N16 | C18 | C20 | C28 | 93.1° | 80.7° |
| N16 | C18 | C20 | O19 | 172.0° | 180.0° |
| N16 | C18 | C20 | H3 | 25.6° | 40.4° |
| N36 | C34 | N22 | C20 | 176.4° | 179.9° |
| N36 | C34 | N22 | C23 | 1.9° | 0.1° |
| C34 | N22 | C20 | C23 | 178.5° | 180.0° |
| C34 | N22 | C20 | C28 | 171.8° | 178.9° |
| C34 | N22 | C20 | C18 | 62.6° | 61.7° |
| C34 | N22 | C23 | C26 | 162.9° | 155.8° |
| C34 | N22 | C20 | H3 | 58.1° | 59.5° |
| C34 | N22 | C23 | H10 | 78.7° | 85.3° |
| C34 | N22 | C23 | H11 | 44.4° | 37.0° |
| N22 | C34 | N36 | H15 | 1.9° | 0.0° |
| C50 | C48 | C46 | H19 | 180.0° | 179.5° |
| C50 | C48 | C46 | C44 | 0.5° | 0.5° |
| C50 | C48 | C46 | H18 | 179.5° | 179.6° |
| C9 | C10 | C12 | C14 | 0.9° | 0.1° |
| C9 | C10 | C12 | H2 | 180.0° | 180.0° |
| C10 | C9 | C7 | H1 | 180.0° | 180.0° |
| C9 | C10 | C12 | H7 | 179.1° | 180.0° |
| C10 | C9 | N16 | H9 | 148.2° | 144.9° |
| N22 | C20 | C28 | C18 | 126.0° | 119.4° |
| N22 | C20 | C28 | H3 | 114.8° | 119.4° |
| N22 | C20 | C18 | H3 | 121.1° | 121.0° |
| N22 | C20 | C28 | C26 | 28.9° | 22.2° |
| N22 | C20 | C18 | O19 | 25.3° | 18.6° |
| C20 | N22 | C23 | C26 | 18.7° | 24.2° |
| N22 | C20 | C28 | H5 | 147.4° | 96.2° |
| N22 | C20 | C28 | H6 | 89.5° | 140.5° |
| C20 | N22 | C23 | H10 | 99.8° | 94.7° |
| C20 | N22 | C23 | H11 | 137.2° | 143.0° |
| C28 | C20 | C18 | H3 | 118.7° | 121.1° |
| C28 | C20 | N22 | C23 | 6.7° | 1.1° |
| C20 | C28 | C26 | H5 | 118.5° | 118.3° |
| C20 | C28 | C26 | H6 | 118.4° | 118.3° |
| C28 | C20 | C18 | O19 | 94.9° | 99.2° |
| C20 | C28 | C26 | C23 | 40.6° | 35.5° |
| C20 | C28 | C26 | N31 | 82.9° | 153.6° |
| C20 | C28 | C26 | H4 | 157.1° | 82.6° |
| C20 | C28 | H5 | H6 | 124.4° | 123.2° |
| C18 | C20 | N22 | C23 | 118.9° | 118.4° |
| C18 | C20 | C28 | C26 | 97.1° | 141.6° |
| C18 | C20 | C28 | H5 | 21.4° | 23.3° |
| C18 | C20 | C28 | H6 | 144.5° | 100.0° |
| C20 | C18 | N16 | H9 | 0.8° | 4.6° |
| C14 | C12 | C10 | H7 | 180.0° | 179.9° |
| C14 | C12 | C10 | H2 | 179.1° | 179.9° |
| C43 | C44 | C46 | C48 | 1.9° | 0.0° |
| C43 | C44 | C46 | H17 | 180.0° | 180.0° |
| C43 | C44 | C46 | H18 | 178.2° | 180.0° |
| N22 | C23 | C26 | C28 | 36.6° | 37.0° |
| N22 | C23 | C26 | H10 | 118.5° | 118.9° |
| N22 | C23 | C26 | H11 | 118.5° | 118.8° |
| N22 | C23 | C26 | N31 | 81.7° | 155.1° |
| C23 | N22 | C20 | H3 | 120.5° | 120.5° |
| N22 | C23 | C26 | H4 | 153.0° | 81.1° |
| N22 | C23 | H10 | H11 | 124.2° | 122.3° |
| C28 | C26 | C23 | N31 | 118.3° | 118.1° |
| C28 | C26 | C23 | H4 | 116.4° | 118.1° |
| C28 | C26 | N31 | H4 | 119.4° | 123.9° |
| C26 | C28 | C20 | H3 | 143.7° | 97.2° |
| C26 | C28 | H5 | H6 | 124.4° | 123.3° |
| C28 | C26 | C23 | H10 | 81.9° | 81.8° |
| C28 | C26 | C23 | H11 | 155.1° | 155.9° |
| C28 | C26 | N31 | H12 | 180.0° | 176.8° |
| C28 | C26 | N31 | H13 | 60.0° | 52.9° |
| O19 | C18 | C20 | H3 | 146.4° | 139.6° |
| O19 | C18 | N16 | H9 | 170.4° | 175.4° |
| C48 | C46 | C44 | H18 | 180.0° | 180.0° |
| C48 | C46 | C44 | H17 | 178.1° | 180.0° |
| C46 | C48 | C50 | H20 | 179.1° | 179.9° |
| C23 | C26 | N31 | H4 | 124.7° | 124.0° |
| C23 | C26 | C28 | H5 | 159.1° | 82.8° |
| C23 | C26 | C28 | H6 | 77.8° | 153.8° |
| C26 | C23 | H10 | H11 | 124.3° | 122.3° |
| C23 | C26 | N31 | H12 | 64.1° | 64.6° |
| C23 | C26 | N31 | H13 | 55.9° | 59.3° |
| C10 | C12 | C14 | H8 | 180.0° | 180.0° |
| C44 | C46 | C48 | H19 | 179.5° | 180.0° |
| N31 | C26 | C28 | H5 | 35.6° | 35.2° |
| N31 | C26 | C28 | H6 | 158.7° | 88.1° |
| N31 | C26 | C23 | H10 | 159.8° | 36.2° |
| N31 | C26 | C23 | H11 | 36.8° | 86.1° |
| C26 | N31 | H12 | H13 | 120.0° | 123.9° |
| H2 | C10 | C12 | H7 | 0.9° | 0.0° |
| H3 | C20 | C28 | H5 | 97.8° | 144.4° |
| H3 | C20 | C28 | H6 | 25.3° | 21.1° |
| H4 | C26 | C28 | H5 | 84.5° | 159.0° |
| H4 | C26 | C28 | H6 | 38.6° | 35.7° |
| H4 | C26 | C23 | H10 | 34.6° | 160.1° |
| H4 | C26 | C23 | H11 | 88.5° | 37.8° |
| H4 | C26 | N31 | H12 | 60.6° | 59.3° |
| H4 | C26 | N31 | H13 | 179.4° | 176.7° |
| H7 | C12 | C14 | H8 | 0.0° | 0.1° |
| H17 | C44 | C46 | H18 | 1.9° | 0.0° |
| H18 | C46 | C48 | H19 | 0.5° | 0.0° |
| H19 | C48 | C50 | H20 | 0.9° | 0.6° |
