808
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C47 | C1 | sing | 1.54Å | 1.54Å | |
| C18 | C1 | sing | 1.54Å | 1.54Å | |
| C1 | N3 | sing | 1.47Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N3 | S50 | sing | 1.66Å | 1.68Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C28 | C12 | doub | 1.35Å | 1.38Å | Aromatic |
| C12 | C40 | sing | 1.41Å | 1.36Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C46 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | O21 | sing | 1.34Å | 1.33Å | Aromatic |
| O21 | C35 | sing | 1.34Å | 1.35Å | Aromatic |
| C24 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | sing | 1.51Å | 1.51Å | |
| C42 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | C28 | sing | 1.51Å | 1.49Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C40 | C35 | doub | 1.34Å | 1.38Å | Aromatic |
| C35 | C36 | sing | 1.51Å | 1.50Å | |
| F39 | C36 | sing | 1.40Å | 1.36Å | |
| C36 | F37 | sing | 1.40Å | 1.36Å | |
| C36 | F38 | sing | 1.40Å | 1.36Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C42 | C44 | sing | 1.38Å | 1.40Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C44 | C46 | doub | 1.39Å | 1.38Å | Aromatic |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C46 | C47 | sing | 1.52Å | 1.50Å | |
| C47 | H47 | sing | 1.09Å | 1.10Å | |
| C47 | H47A | sing | 1.09Å | 1.10Å | |
| O53 | S50 | doub | 1.42Å | 1.45Å | |
| S50 | C54 | sing | 1.81Å | 1.81Å | |
| S50 | O52 | doub | 1.42Å | 1.44Å | |
| C57 | C54 | sing | 1.53Å | 1.53Å | |
| C54 | C55 | sing | 1.53Å | 1.53Å | |
| C54 | H54 | sing | 1.09Å | 1.10Å | |
| C55 | H55 | sing | 1.09Å | 1.10Å | |
| C55 | H55A | sing | 1.09Å | 1.10Å | |
| C55 | H55B | sing | 1.09Å | 1.10Å | |
| C57 | H57 | sing | 1.09Å | 1.10Å | |
| C57 | H57A | sing | 1.09Å | 1.10Å | |
| C57 | H57B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C47 | C1 | C18 | 103.9° | 102.6° |
| C47 | C1 | N3 | 110.4° | 110.8° |
| C47 | C1 | H1 | 112.9° | 110.9° |
| C1 | C47 | C46 | 101.4° | 105.0° |
| C1 | C47 | H47 | 112.2° | 110.4° |
| C1 | C47 | H47A | 112.3° | 110.3° |
| C18 | C1 | N3 | 110.5° | 110.8° |
| C18 | C1 | H1 | 112.7° | 110.8° |
| C1 | C18 | C21 | 102.4° | 105.1° |
| C1 | C18 | H18 | 111.9° | 110.3° |
| C1 | C18 | H18A | 111.9° | 110.4° |
| N3 | C1 | H1 | 106.5° | 110.7° |
| C1 | N3 | S50 | 120.4° | 120.0° |
| C1 | N3 | HN3 | 106.0° | 120.0° |
| S50 | N3 | HN3 | 106.0° | 120.0° |
| N3 | S50 | O53 | 110.7° | 104.3° |
| N3 | S50 | C54 | 102.4° | 104.4° |
| N3 | S50 | O52 | 102.9° | 104.3° |
| C28 | C12 | C40 | 109.4° | 106.8° |
| C28 | C12 | H12 | 125.3° | 126.6° |
| C12 | C28 | O21 | 111.2° | 108.5° |
| C12 | C28 | C25 | 128.8° | 125.8° |
| C40 | C12 | H12 | 125.3° | 126.6° |
| C12 | C40 | C35 | 101.2° | 106.9° |
| C12 | C40 | H40 | 129.4° | 126.5° |
| C21 | C18 | H18 | 111.9° | 110.3° |
| C21 | C18 | H18A | 111.9° | 110.4° |
| C18 | C21 | C22 | 128.3° | 130.4° |
| C18 | C21 | C46 | 109.8° | 109.7° |
| H18 | C18 | H18A | 107.0° | 110.3° |
| C22 | C21 | C46 | 121.8° | 119.9° |
| C21 | C22 | C24 | 118.6° | 120.2° |
| C21 | C22 | H22 | 120.7° | 119.9° |
| C21 | C46 | C44 | 120.5° | 119.8° |
| C21 | C46 | C47 | 110.5° | 109.9° |
| C28 | O21 | C35 | 102.3° | 109.4° |
| O21 | C28 | C25 | 120.0° | 125.8° |
| O21 | C35 | C40 | 115.9° | 108.4° |
| O21 | C35 | C36 | 119.2° | 125.8° |
| C24 | C22 | H22 | 120.7° | 119.9° |
| C22 | C24 | C25 | 119.7° | 120.0° |
| C22 | C24 | C42 | 119.3° | 119.9° |
| C25 | C24 | C42 | 120.9° | 120.0° |
| C24 | C25 | C28 | 116.0° | 109.4° |
| C24 | C25 | H25 | 107.4° | 109.5° |
| C24 | C25 | H25A | 107.4° | 109.4° |
| C24 | C42 | C44 | 120.8° | 119.9° |
| C24 | C42 | H42 | 119.6° | 120.0° |
| C28 | C25 | H25 | 107.4° | 109.5° |
| C28 | C25 | H25A | 107.3° | 109.5° |
| H25 | C25 | H25A | 111.5° | 109.6° |
| C40 | C35 | C36 | 124.9° | 125.8° |
| C35 | C40 | H40 | 129.4° | 126.6° |
| C35 | C36 | F39 | 112.3° | 109.5° |
| C35 | C36 | F37 | 113.2° | 109.5° |
| C35 | C36 | F38 | 112.2° | 109.5° |
| F39 | C36 | F37 | 106.6° | 109.5° |
| F39 | C36 | F38 | 105.6° | 109.5° |
| F37 | C36 | F38 | 106.4° | 109.5° |
| C44 | C42 | H42 | 119.6° | 120.1° |
| C42 | C44 | C46 | 119.0° | 120.3° |
| C42 | C44 | H44 | 120.5° | 119.9° |
| C46 | C44 | H44 | 120.5° | 119.9° |
| C44 | C46 | C47 | 129.0° | 130.3° |
| C46 | C47 | H47 | 112.2° | 110.3° |
| C46 | C47 | H47A | 112.2° | 110.3° |
| H47 | C47 | H47A | 106.5° | 110.4° |
| O53 | S50 | C54 | 108.6° | 110.5° |
| O53 | S50 | O52 | 119.7° | 121.1° |
| C54 | S50 | O52 | 111.1° | 110.5° |
| S50 | C54 | C57 | 108.6° | 109.5° |
| S50 | C54 | C55 | 114.2° | 109.5° |
| S50 | C54 | H54 | 107.0° | 109.5° |
| C57 | C54 | C55 | 110.1° | 109.5° |
| C57 | C54 | H54 | 111.4° | 109.5° |
| C54 | C57 | H57 | 109.5° | 109.5° |
| C54 | C57 | H57A | 109.4° | 109.5° |
| C54 | C57 | H57B | 109.5° | 109.4° |
| C55 | C54 | H54 | 105.5° | 109.5° |
| C54 | C55 | H55 | 109.5° | 109.5° |
| C54 | C55 | H55A | 109.5° | 109.5° |
| C54 | C55 | H55B | 109.5° | 109.5° |
| H55 | C55 | H55A | 109.5° | 109.5° |
| H55 | C55 | H55B | 109.5° | 109.4° |
| H55A | C55 | H55B | 109.5° | 109.5° |
| H57 | C57 | H57A | 109.5° | 109.5° |
| H57 | C57 | H57B | 109.5° | 109.5° |
| H57A | C57 | H57B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C47 | C1 | C18 | N3 | 118.4° | 118.3° |
| C47 | C1 | C18 | H1 | 122.5° | 118.4° |
| C47 | C1 | N3 | H1 | 122.9° | 123.4° |
| C47 | C1 | N3 | S50 | 164.7° | 99.0° |
| C47 | C1 | N3 | HN3 | 75.3° | 80.9° |
| C47 | C1 | C18 | C21 | 32.7° | 26.3° |
| C47 | C1 | C18 | H18 | 152.7° | 92.6° |
| C47 | C1 | C18 | H18A | 87.3° | 145.3° |
| C1 | C47 | C46 | C21 | 20.6° | 16.9° |
| C1 | C47 | C46 | C44 | 159.5° | 162.9° |
| C1 | C47 | C46 | H47 | 120.0° | 118.9° |
| C1 | C47 | C46 | H47A | 120.0° | 118.8° |
| C1 | C47 | H47 | H47A | 123.3° | 122.2° |
| C18 | C1 | N3 | H1 | 122.7° | 123.3° |
| C18 | C1 | N3 | S50 | 80.9° | 147.7° |
| C18 | C1 | N3 | HN3 | 39.1° | 32.4° |
| C1 | C18 | C21 | H18 | 120.0° | 118.9° |
| C1 | C18 | C21 | H18A | 120.0° | 119.0° |
| C1 | C18 | H18 | H18A | 122.8° | 122.2° |
| C1 | C18 | C21 | C22 | 159.1° | 162.8° |
| C1 | C18 | C21 | C46 | 20.8° | 17.2° |
| C18 | C1 | C47 | C46 | 32.4° | 26.1° |
| C18 | C1 | C47 | H47 | 87.6° | 145.0° |
| C18 | C1 | C47 | H47A | 152.4° | 92.7° |
| C1 | N3 | S50 | HN3 | 120.0° | 179.9° |
| N3 | C1 | C18 | C21 | 85.7° | 144.6° |
| N3 | C1 | C18 | H18 | 34.3° | 25.7° |
| N3 | C1 | C18 | H18A | 154.3° | 96.4° |
| N3 | C1 | C47 | C46 | 86.1° | 144.4° |
| N3 | C1 | C47 | H47 | 153.9° | 96.7° |
| N3 | C1 | C47 | H47A | 33.9° | 25.6° |
| C1 | N3 | S50 | O53 | 21.2° | 51.0° |
| C1 | N3 | S50 | C54 | 94.4° | 65.1° |
| C1 | N3 | S50 | O52 | 150.3° | 178.9° |
| H1 | C1 | N3 | S50 | 41.9° | 24.4° |
| H1 | C1 | N3 | HN3 | 161.9° | 155.7° |
| H1 | C1 | C18 | C21 | 155.3° | 92.1° |
| H1 | C1 | C18 | H18 | 84.7° | 149.0° |
| H1 | C1 | C18 | H18A | 35.3° | 26.9° |
| H1 | C1 | C47 | C46 | 154.8° | 92.2° |
| H1 | C1 | C47 | H47 | 34.8° | 26.6° |
| H1 | C1 | C47 | H47A | 85.2° | 149.0° |
| N3 | S50 | O53 | C54 | 111.7° | 111.7° |
| N3 | S50 | O53 | O52 | 119.4° | 116.8° |
| N3 | S50 | C54 | O52 | 109.3° | 111.6° |
| N3 | S50 | C54 | C57 | 89.2° | 180.0° |
| N3 | S50 | C54 | C55 | 34.1° | 59.9° |
| N3 | S50 | C54 | H54 | 150.5° | 60.0° |
| HN3 | N3 | S50 | O53 | 98.8° | 128.9° |
| HN3 | N3 | S50 | C54 | 145.6° | 115.0° |
| HN3 | N3 | S50 | O52 | 30.3° | 1.0° |
| C28 | C12 | C40 | H12 | 180.0° | 179.7° |
| C12 | C28 | O21 | C25 | 179.2° | 179.9° |
| C12 | C28 | O21 | C35 | 0.6° | 0.2° |
| C12 | C28 | C25 | C24 | 137.9° | 90.0° |
| C12 | C28 | C25 | H25 | 17.9° | 29.9° |
| C12 | C28 | C25 | H25A | 102.1° | 150.0° |
| C28 | C12 | C40 | C35 | 0.1° | 0.3° |
| C28 | C12 | C40 | H40 | 179.9° | 179.7° |
| C40 | C12 | C28 | O21 | 0.4° | 0.0° |
| C12 | C40 | C35 | O21 | 0.3° | 0.4° |
| C40 | C12 | C28 | C25 | 179.5° | 179.9° |
| C12 | C40 | C35 | H40 | 180.0° | 180.0° |
| C12 | C40 | C35 | C36 | 180.0° | 180.0° |
| H12 | C12 | C28 | O21 | 179.6° | 179.7° |
| H12 | C12 | C28 | C25 | 0.5° | 0.4° |
| H12 | C12 | C40 | C35 | 179.9° | 179.9° |
| H12 | C12 | C40 | H40 | 0.1° | 0.0° |
| C21 | C18 | H18 | H18A | 122.9° | 122.2° |
| C18 | C21 | C22 | C46 | 179.9° | 180.0° |
| C18 | C21 | C22 | C24 | 179.7° | 180.0° |
| C18 | C21 | C22 | H22 | 0.3° | 0.1° |
| C18 | C21 | C46 | C44 | 179.9° | 180.0° |
| C18 | C21 | C46 | C47 | 0.0° | 0.2° |
| H18 | C18 | C21 | C22 | 39.1° | 78.3° |
| H18 | C18 | C21 | C46 | 140.8° | 101.7° |
| H18A | C18 | C21 | C22 | 80.9° | 43.8° |
| H18A | C18 | C21 | C46 | 99.2° | 136.2° |
| C21 | C22 | C24 | H22 | 180.0° | 179.9° |
| C21 | C22 | C24 | C25 | 178.8° | 180.0° |
| C21 | C22 | C24 | C42 | 0.5° | 0.0° |
| C22 | C21 | C46 | C44 | 0.2° | 0.0° |
| C22 | C21 | C46 | C47 | 179.9° | 179.8° |
| C46 | C21 | C22 | C24 | 0.2° | 0.0° |
| C46 | C21 | C22 | H22 | 179.8° | 179.9° |
| C21 | C46 | C44 | C42 | 0.4° | 0.0° |
| C21 | C46 | C44 | C47 | 179.9° | 179.8° |
| C21 | C46 | C44 | H44 | 179.7° | 180.0° |
| C21 | C46 | C47 | H47 | 99.4° | 135.9° |
| C21 | C46 | C47 | H47A | 140.6° | 101.9° |
| O21 | C28 | C25 | C24 | 43.0° | 90.1° |
| O21 | C28 | C25 | H25 | 163.0° | 150.0° |
| O21 | C28 | C25 | H25A | 77.0° | 29.9° |
| C28 | O21 | C35 | C40 | 0.6° | 0.4° |
| C28 | O21 | C35 | C36 | 179.8° | 180.0° |
| C35 | O21 | C28 | C25 | 179.8° | 179.7° |
| O21 | C35 | C40 | C36 | 179.7° | 179.6° |
| O21 | C35 | C36 | F39 | 50.9° | 150.0° |
| O21 | C35 | C36 | F37 | 171.6° | 90.0° |
| O21 | C35 | C36 | F38 | 68.0° | 30.0° |
| O21 | C35 | C40 | H40 | 179.7° | 179.6° |
| C22 | C24 | C25 | C42 | 178.4° | 180.0° |
| C22 | C24 | C25 | C28 | 94.0° | 90.0° |
| C22 | C24 | C25 | H25 | 26.0° | 150.1° |
| C22 | C24 | C25 | H25A | 146.0° | 30.0° |
| C22 | C24 | C42 | C44 | 0.3° | 0.0° |
| C22 | C24 | C42 | H42 | 179.7° | 180.0° |
| H22 | C22 | C24 | C25 | 1.2° | 0.1° |
| H22 | C22 | C24 | C42 | 179.6° | 179.9° |
| C24 | C25 | C28 | H25 | 120.0° | 119.9° |
| C24 | C25 | C28 | H25A | 120.0° | 119.9° |
| C24 | C25 | H25 | H25A | 117.3° | 120.0° |
| C25 | C24 | C42 | C44 | 178.6° | 180.0° |
| C25 | C24 | C42 | H42 | 1.4° | 0.0° |
| C42 | C24 | C25 | C28 | 87.6° | 90.0° |
| C42 | C24 | C25 | H25 | 152.4° | 30.0° |
| C42 | C24 | C25 | H25A | 32.4° | 150.0° |
| C24 | C42 | C44 | H42 | 180.0° | 180.0° |
| C24 | C42 | C44 | C46 | 0.1° | 0.0° |
| C24 | C42 | C44 | H44 | 179.9° | 180.0° |
| C28 | C25 | H25 | H25A | 117.3° | 120.1° |
| C40 | C35 | C36 | F39 | 128.8° | 29.5° |
| C40 | C35 | C36 | F37 | 8.1° | 90.4° |
| C40 | C35 | C36 | F38 | 112.4° | 149.5° |
| C35 | C36 | F39 | F37 | 124.5° | 120.0° |
| C35 | C36 | F39 | F38 | 122.6° | 120.0° |
| C35 | C36 | F37 | F38 | 123.7° | 120.0° |
| C36 | C35 | C40 | H40 | 0.0° | 0.0° |
| F39 | C36 | F37 | F38 | 112.3° | 120.0° |
| C42 | C44 | C46 | H44 | 180.0° | 180.0° |
| C42 | C44 | C46 | C47 | 179.7° | 179.8° |
| H42 | C42 | C44 | C46 | 179.9° | 180.0° |
| H42 | C42 | C44 | H44 | 0.1° | 0.0° |
| C44 | C46 | C47 | H47 | 80.5° | 43.9° |
| C44 | C46 | C47 | H47A | 39.5° | 78.3° |
| H44 | C44 | C46 | C47 | 0.2° | 0.2° |
| C46 | C47 | H47 | H47A | 123.2° | 122.2° |
| O53 | S50 | C54 | O52 | 133.6° | 136.8° |
| O53 | S50 | C54 | C57 | 27.9° | 68.4° |
| O53 | S50 | C54 | C55 | 151.2° | 171.6° |
| O53 | S50 | C54 | H54 | 92.4° | 51.6° |
| S50 | C54 | C57 | C55 | 125.7° | 120.0° |
| S50 | C54 | C57 | H54 | 117.6° | 120.0° |
| S50 | C54 | C55 | H54 | 117.3° | 120.0° |
| S50 | C54 | C55 | H55 | 180.0° | 60.0° |
| S50 | C54 | C55 | H55A | 60.0° | 180.0° |
| S50 | C54 | C55 | H55B | 60.0° | 60.0° |
| S50 | C54 | C57 | H57 | 180.0° | 60.0° |
| S50 | C54 | C57 | H57A | 60.0° | 180.0° |
| S50 | C54 | C57 | H57B | 60.0° | 60.0° |
| O52 | S50 | C54 | C57 | 161.6° | 68.4° |
| O52 | S50 | C54 | C55 | 75.2° | 51.7° |
| O52 | S50 | C54 | H54 | 41.2° | 171.6° |
| C57 | C54 | C55 | H54 | 120.3° | 120.0° |
| C57 | C54 | C55 | H55 | 57.6° | 60.0° |
| C57 | C54 | C55 | H55A | 177.5° | 60.0° |
| C57 | C54 | C55 | H55B | 62.4° | 180.0° |
| C54 | C57 | H57 | H57A | 120.0° | 120.0° |
| C54 | C57 | H57 | H57B | 120.0° | 120.0° |
| C54 | C57 | H57A | H57B | 120.0° | 120.0° |
| C54 | C55 | H55 | H55A | 120.0° | 120.0° |
| C54 | C55 | H55 | H55B | 120.0° | 120.0° |
| C54 | C55 | H55A | H55B | 120.0° | 120.0° |
| C55 | C54 | C57 | H57 | 54.3° | 180.0° |
| C55 | C54 | C57 | H57A | 65.7° | 60.0° |
| C55 | C54 | C57 | H57B | 174.4° | 60.0° |
| H54 | C54 | C55 | H55 | 62.7° | 180.0° |
| H54 | C54 | C55 | H55A | 57.2° | 60.0° |
| H54 | C54 | C55 | H55B | 177.2° | 60.0° |
| H54 | C54 | C57 | H57 | 62.4° | 60.0° |
| H54 | C54 | C57 | H57A | 177.6° | 60.0° |
| H54 | C54 | C57 | H57B | 57.7° | 180.0° |
| H55 | C55 | H55A | H55B | 120.0° | 120.0° |
| H57 | C57 | H57A | H57B | 120.0° | 120.1° |
