G69
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C6 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C7 | C6 | doub | 1.35Å | 1.39Å | Aromatic |
| C6 | C46 | sing | 1.40Å | 1.44Å | Aromatic |
| N9 | C7 | sing | 1.35Å | 1.36Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | N9 | sing | 1.46Å | 1.44Å | |
| N9 | N45 | sing | 1.40Å | 1.34Å | Aromatic |
| C10 | C13 | sing | 1.51Å | 1.50Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C43 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C40 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.48Å | |
| C17 | C20 | sing | 1.54Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C37 | C20 | sing | 1.54Å | 1.54Å | |
| C20 | N22 | sing | 1.46Å | 1.48Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| N22 | S24 | sing | 1.66Å | 1.68Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| O35 | S24 | doub | 1.42Å | 1.45Å | |
| S24 | C25 | sing | 1.81Å | 1.82Å | |
| S24 | O36 | doub | 1.42Å | 1.44Å | |
| C31 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å | |
| C40 | C37 | sing | 1.51Å | 1.50Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C41 | C40 | doub | 1.38Å | 1.38Å | Aromatic |
| C43 | C41 | sing | 1.38Å | 1.40Å | Aromatic |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| N45 | C46 | doub | 1.31Å | 1.35Å | Aromatic |
| C46 | C47 | sing | 1.51Å | 1.51Å | |
| F48 | C47 | sing | 1.40Å | 1.36Å | |
| C47 | F49 | sing | 1.40Å | 1.37Å | |
| C47 | F50 | sing | 1.40Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C3 | C6 | 111.5° | 109.5° |
| O1 | C3 | H3 | 108.8° | 109.5° |
| O1 | C3 | H3A | 108.8° | 109.5° |
| C6 | C3 | H3 | 108.8° | 109.5° |
| C6 | C3 | H3A | 108.8° | 109.4° |
| C3 | C6 | C7 | 126.6° | 126.0° |
| C3 | C6 | C46 | 129.2° | 126.0° |
| H3 | C3 | H3A | 110.1° | 109.5° |
| C7 | C6 | C46 | 104.1° | 107.9° |
| C6 | C7 | N9 | 106.8° | 107.8° |
| C6 | C7 | H7 | 126.6° | 126.1° |
| C6 | C46 | N45 | 110.9° | 108.2° |
| C6 | C46 | C47 | 129.5° | 125.9° |
| N9 | C7 | H7 | 126.6° | 126.1° |
| C7 | N9 | C10 | 125.6° | 126.1° |
| C7 | N9 | N45 | 113.5° | 107.9° |
| C10 | N9 | N45 | 120.9° | 126.0° |
| N9 | C10 | C13 | 116.3° | 109.4° |
| N9 | C10 | H10 | 107.2° | 109.4° |
| N9 | C10 | H10A | 107.2° | 109.5° |
| N9 | N45 | C46 | 104.7° | 108.2° |
| C13 | C10 | H10 | 107.3° | 109.5° |
| C13 | C10 | H10A | 107.2° | 109.5° |
| C10 | C13 | C43 | 120.5° | 120.0° |
| C10 | C13 | C14 | 119.7° | 120.0° |
| H10 | C10 | H10A | 111.6° | 109.5° |
| C43 | C13 | C14 | 119.7° | 120.0° |
| C13 | C43 | C41 | 120.6° | 119.9° |
| C13 | C43 | H43 | 119.7° | 120.1° |
| C13 | C14 | C16 | 118.3° | 120.2° |
| C13 | C14 | H14 | 120.9° | 119.9° |
| C16 | C14 | H14 | 120.9° | 119.9° |
| C14 | C16 | C40 | 122.1° | 119.9° |
| C14 | C16 | C17 | 128.6° | 130.4° |
| C40 | C16 | C17 | 109.3° | 109.7° |
| C16 | C40 | C37 | 110.0° | 109.7° |
| C16 | C40 | C41 | 120.4° | 119.9° |
| C16 | C17 | C20 | 101.6° | 105.2° |
| C16 | C17 | H17 | 112.2° | 110.3° |
| C16 | C17 | H17A | 112.2° | 110.2° |
| C20 | C17 | H17 | 112.2° | 110.3° |
| C20 | C17 | H17A | 112.2° | 110.3° |
| C17 | C20 | C37 | 102.7° | 102.4° |
| C17 | C20 | N22 | 112.9° | 110.8° |
| C17 | C20 | H20 | 112.2° | 110.8° |
| H17 | C17 | H17A | 106.7° | 110.3° |
| C37 | C20 | N22 | 110.9° | 110.9° |
| C37 | C20 | H20 | 114.2° | 110.9° |
| C20 | C37 | C40 | 100.5° | 105.2° |
| C20 | C37 | H37 | 112.6° | 110.3° |
| C20 | C37 | H37A | 112.6° | 110.2° |
| N22 | C20 | H20 | 104.2° | 110.7° |
| C20 | N22 | S24 | 120.5° | 120.0° |
| C20 | N22 | HN22 | 105.9° | 120.0° |
| S24 | N22 | HN22 | 106.0° | 120.0° |
| N22 | S24 | O35 | 106.3° | 104.3° |
| N22 | S24 | C25 | 103.4° | 104.4° |
| N22 | S24 | O36 | 107.4° | 104.3° |
| O35 | S24 | C25 | 105.1° | 110.5° |
| O35 | S24 | O36 | 119.8° | 121.1° |
| C25 | S24 | O36 | 113.4° | 110.5° |
| S24 | C25 | C31 | 112.9° | 109.5° |
| S24 | C25 | C27 | 111.7° | 109.5° |
| S24 | C25 | H25 | 105.5° | 109.5° |
| C31 | C25 | C27 | 109.5° | 109.4° |
| C31 | C25 | H25 | 107.9° | 109.5° |
| C25 | C31 | H31 | 109.5° | 109.5° |
| C25 | C31 | H31A | 109.5° | 109.5° |
| C25 | C31 | H31B | 109.4° | 109.5° |
| C27 | C25 | H25 | 109.2° | 109.5° |
| C25 | C27 | H27 | 109.5° | 109.5° |
| C25 | C27 | H27A | 109.5° | 109.5° |
| C25 | C27 | H27B | 109.5° | 109.4° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.4° |
| H27A | C27 | H27B | 109.5° | 109.4° |
| H31 | C31 | H31A | 109.5° | 109.5° |
| H31 | C31 | H31B | 109.5° | 109.4° |
| H31A | C31 | H31B | 109.5° | 109.5° |
| C40 | C37 | H37 | 112.6° | 110.4° |
| C40 | C37 | H37A | 112.6° | 110.3° |
| C37 | C40 | C41 | 129.6° | 130.4° |
| H37 | C37 | H37A | 106.2° | 110.3° |
| C40 | C41 | C43 | 118.9° | 120.2° |
| C40 | C41 | H41 | 120.5° | 119.9° |
| C43 | C41 | H41 | 120.5° | 119.9° |
| C41 | C43 | H43 | 119.7° | 120.0° |
| N45 | C46 | C47 | 119.5° | 125.9° |
| C46 | C47 | F48 | 111.2° | 109.5° |
| C46 | C47 | F49 | 115.4° | 109.5° |
| C46 | C47 | F50 | 110.9° | 109.5° |
| F48 | C47 | F49 | 108.1° | 109.5° |
| F48 | C47 | F50 | 102.4° | 109.4° |
| F49 | C47 | F50 | 107.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C3 | C6 | H3 | 120.0° | 120.0° |
| O1 | C3 | C6 | H3A | 120.0° | 120.0° |
| O1 | C3 | H3 | H3A | 119.2° | 120.0° |
| O1 | C3 | C6 | C7 | 122.4° | 0.3° |
| O1 | C3 | C6 | C46 | 57.5° | 180.0° |
| HO1 | O1 | C3 | C6 | 180.0° | 179.9° |
| HO1 | O1 | C3 | H3 | 60.0° | 60.1° |
| HO1 | O1 | C3 | H3A | 60.0° | 60.0° |
| C6 | C3 | H3 | H3A | 119.1° | 120.0° |
| C3 | C6 | C7 | C46 | 180.0° | 179.7° |
| C3 | C6 | C7 | N9 | 179.5° | 180.0° |
| C3 | C6 | C7 | H7 | 0.5° | 0.1° |
| C3 | C6 | C46 | N45 | 179.9° | 179.8° |
| C3 | C6 | C46 | C47 | 0.0° | 0.0° |
| H3 | C3 | C6 | C7 | 117.6° | 119.7° |
| H3 | C3 | C6 | C46 | 62.5° | 60.0° |
| H3A | C3 | C6 | C7 | 2.4° | 120.3° |
| H3A | C3 | C6 | C46 | 177.5° | 60.0° |
| C6 | C7 | N9 | H7 | 180.0° | 180.0° |
| C6 | C7 | N9 | C10 | 179.8° | 180.0° |
| C6 | C7 | N9 | N45 | 0.7° | 0.0° |
| C7 | C6 | C46 | N45 | 0.1° | 0.4° |
| C7 | C6 | C46 | C47 | 179.9° | 179.7° |
| C46 | C6 | C7 | N9 | 0.4° | 0.2° |
| C46 | C6 | C7 | H7 | 179.6° | 179.8° |
| C6 | C46 | N45 | N9 | 0.3° | 0.4° |
| C6 | C46 | N45 | C47 | 179.9° | 179.8° |
| C6 | C46 | C47 | F48 | 157.4° | 30.0° |
| C6 | C46 | C47 | F49 | 33.8° | 90.0° |
| C6 | C46 | C47 | F50 | 89.3° | 150.0° |
| C7 | N9 | C10 | N45 | 179.1° | 180.0° |
| C7 | N9 | C10 | C13 | 139.6° | 125.1° |
| C7 | N9 | C10 | H10 | 100.4° | 115.0° |
| C7 | N9 | C10 | H10A | 19.6° | 5.0° |
| C7 | N9 | N45 | C46 | 0.6° | 0.3° |
| H7 | C7 | N9 | C10 | 0.2° | 0.0° |
| H7 | C7 | N9 | N45 | 179.3° | 179.9° |
| N9 | C10 | C13 | H10 | 120.0° | 119.9° |
| N9 | C10 | C13 | H10A | 120.0° | 120.0° |
| N9 | C10 | H10 | H10A | 117.2° | 120.0° |
| N9 | C10 | C13 | C43 | 86.5° | 90.3° |
| N9 | C10 | C13 | C14 | 96.2° | 90.0° |
| C10 | N9 | N45 | C46 | 179.8° | 179.7° |
| N45 | N9 | C10 | C13 | 41.3° | 55.0° |
| N45 | N9 | C10 | H10 | 78.7° | 65.0° |
| N45 | N9 | C10 | H10A | 161.3° | 175.0° |
| N9 | N45 | C46 | C47 | 179.6° | 179.7° |
| C13 | C10 | H10 | H10A | 117.2° | 120.1° |
| C10 | C13 | C43 | C14 | 177.3° | 179.7° |
| C10 | C13 | C14 | C16 | 178.4° | 180.0° |
| C10 | C13 | C14 | H14 | 1.6° | 0.1° |
| C10 | C13 | C43 | C41 | 178.3° | 179.7° |
| C10 | C13 | C43 | H43 | 1.7° | 0.0° |
| H10 | C10 | C13 | C43 | 33.5° | 149.8° |
| H10 | C10 | C13 | C14 | 143.8° | 29.9° |
| H10A | C10 | C13 | C43 | 153.6° | 29.7° |
| H10A | C10 | C13 | C14 | 23.8° | 150.0° |
| C43 | C13 | C14 | C16 | 1.1° | 0.3° |
| C43 | C13 | C14 | H14 | 178.9° | 179.8° |
| C13 | C43 | C41 | C40 | 0.4° | 0.6° |
| C13 | C43 | C41 | H43 | 180.0° | 179.7° |
| C13 | C43 | C41 | H41 | 179.6° | 179.7° |
| C13 | C14 | C16 | H14 | 180.0° | 180.0° |
| C13 | C14 | C16 | C40 | 0.6° | 0.0° |
| C13 | C14 | C16 | C17 | 179.6° | 180.0° |
| C14 | C13 | C43 | C41 | 0.9° | 0.5° |
| C14 | C13 | C43 | H43 | 179.0° | 179.7° |
| C14 | C16 | C40 | C17 | 179.8° | 180.0° |
| C14 | C16 | C17 | C20 | 155.9° | 162.8° |
| C14 | C16 | C17 | H17 | 84.1° | 43.9° |
| C14 | C16 | C17 | H17A | 35.9° | 78.2° |
| C14 | C16 | C40 | C37 | 179.8° | 180.0° |
| C14 | C16 | C40 | C41 | 0.1° | 0.1° |
| H14 | C14 | C16 | C40 | 179.3° | 180.0° |
| H14 | C14 | C16 | C17 | 0.5° | 0.0° |
| C40 | C16 | C17 | C20 | 24.3° | 17.2° |
| C40 | C16 | C17 | H17 | 95.7° | 136.2° |
| C40 | C16 | C17 | H17A | 144.3° | 101.7° |
| C16 | C40 | C37 | C20 | 23.5° | 17.1° |
| C16 | C40 | C37 | C41 | 179.7° | 179.9° |
| C16 | C40 | C37 | H37 | 96.5° | 136.1° |
| C16 | C40 | C37 | H37A | 143.5° | 101.8° |
| C16 | C40 | C41 | C43 | 0.1° | 0.3° |
| C16 | C40 | C41 | H41 | 180.0° | 180.0° |
| C16 | C17 | C20 | H17 | 120.0° | 118.9° |
| C16 | C17 | C20 | H17A | 120.0° | 118.9° |
| C16 | C17 | H17 | H17A | 123.2° | 122.0° |
| C16 | C17 | C20 | C37 | 38.0° | 26.3° |
| C16 | C17 | C20 | N22 | 81.5° | 144.6° |
| C16 | C17 | C20 | H20 | 161.0° | 92.1° |
| C17 | C16 | C40 | C37 | 0.3° | 0.1° |
| C17 | C16 | C40 | C41 | 179.9° | 180.0° |
| C20 | C17 | H17 | H17A | 123.2° | 122.2° |
| C17 | C20 | C37 | N22 | 120.9° | 118.3° |
| C17 | C20 | C37 | H20 | 121.8° | 118.3° |
| C17 | C20 | N22 | H20 | 122.1° | 123.4° |
| C17 | C20 | N22 | S24 | 101.8° | 145.0° |
| C17 | C20 | N22 | HN22 | 18.2° | 35.1° |
| C17 | C20 | C37 | C40 | 37.3° | 26.3° |
| C17 | C20 | C37 | H37 | 82.7° | 145.3° |
| C17 | C20 | C37 | H37A | 157.3° | 92.7° |
| H17 | C17 | C20 | C37 | 82.0° | 145.2° |
| H17 | C17 | C20 | N22 | 158.5° | 96.5° |
| H17 | C17 | C20 | H20 | 41.1° | 26.9° |
| H17A | C17 | C20 | C37 | 157.9° | 92.6° |
| H17A | C17 | C20 | N22 | 38.4° | 25.7° |
| H17A | C17 | C20 | H20 | 79.0° | 149.1° |
| C37 | C20 | N22 | H20 | 123.3° | 123.6° |
| C37 | C20 | N22 | S24 | 143.5° | 102.0° |
| C37 | C20 | N22 | HN22 | 96.5° | 78.0° |
| C20 | C37 | C40 | H37 | 120.0° | 119.0° |
| C20 | C37 | C40 | H37A | 120.0° | 118.9° |
| C20 | C37 | H37 | H37A | 123.6° | 122.0° |
| C20 | C37 | C40 | C41 | 156.2° | 162.8° |
| C20 | N22 | S24 | HN22 | 120.0° | 179.9° |
| C20 | N22 | S24 | O35 | 21.6° | 178.9° |
| C20 | N22 | S24 | C25 | 88.9° | 65.0° |
| C20 | N22 | S24 | O36 | 150.9° | 51.0° |
| N22 | C20 | C37 | C40 | 83.6° | 144.5° |
| N22 | C20 | C37 | H37 | 156.4° | 96.4° |
| N22 | C20 | C37 | H37A | 36.4° | 25.6° |
| H20 | C20 | N22 | S24 | 20.2° | 21.6° |
| H20 | C20 | N22 | HN22 | 140.2° | 158.4° |
| H20 | C20 | C37 | C40 | 159.1° | 92.0° |
| H20 | C20 | C37 | H37 | 39.0° | 27.0° |
| H20 | C20 | C37 | H37A | 80.9° | 149.1° |
| N22 | S24 | O35 | C25 | 109.3° | 111.7° |
| N22 | S24 | O35 | O36 | 121.7° | 116.8° |
| N22 | S24 | C25 | O36 | 116.0° | 111.6° |
| N22 | S24 | C25 | C31 | 25.3° | 180.0° |
| N22 | S24 | C25 | C27 | 98.6° | 60.0° |
| N22 | S24 | C25 | H25 | 142.9° | 60.0° |
| HN22 | N22 | S24 | O35 | 98.4° | 1.0° |
| HN22 | N22 | S24 | C25 | 151.1° | 115.1° |
| HN22 | N22 | S24 | O36 | 30.9° | 128.9° |
| O35 | S24 | C25 | O36 | 132.7° | 136.8° |
| O35 | S24 | C25 | C31 | 86.1° | 68.4° |
| O35 | S24 | C25 | C27 | 150.0° | 51.6° |
| O35 | S24 | C25 | H25 | 31.5° | 171.6° |
| S24 | C25 | C31 | C27 | 125.1° | 120.0° |
| S24 | C25 | C31 | H25 | 116.2° | 120.0° |
| S24 | C25 | C27 | H25 | 116.3° | 120.0° |
| S24 | C25 | C27 | H27 | 180.0° | 60.0° |
| S24 | C25 | C27 | H27A | 60.0° | 180.0° |
| S24 | C25 | C27 | H27B | 60.0° | 60.0° |
| S24 | C25 | C31 | H31 | 180.0° | 60.0° |
| S24 | C25 | C31 | H31A | 60.0° | 180.0° |
| S24 | C25 | C31 | H31B | 60.0° | 60.0° |
| O36 | S24 | C25 | C31 | 141.3° | 68.4° |
| O36 | S24 | C25 | C27 | 17.4° | 171.6° |
| O36 | S24 | C25 | H25 | 101.1° | 51.6° |
| C31 | C25 | C27 | H25 | 117.9° | 120.0° |
| C31 | C25 | C27 | H27 | 54.3° | 60.0° |
| C31 | C25 | C27 | H27A | 174.2° | 60.1° |
| C31 | C25 | C27 | H27B | 65.8° | 180.0° |
| C25 | C31 | H31 | H31A | 120.0° | 120.0° |
| C25 | C31 | H31 | H31B | 120.0° | 120.0° |
| C25 | C31 | H31A | H31B | 120.0° | 120.1° |
| C25 | C27 | H27 | H27A | 120.0° | 120.1° |
| C25 | C27 | H27 | H27B | 120.0° | 120.0° |
| C25 | C27 | H27A | H27B | 120.0° | 119.9° |
| C27 | C25 | C31 | H31 | 54.9° | 180.0° |
| C27 | C25 | C31 | H31A | 65.1° | 60.0° |
| C27 | C25 | C31 | H31B | 175.0° | 60.0° |
| H25 | C25 | C27 | H27 | 63.6° | 180.0° |
| H25 | C25 | C27 | H27A | 56.3° | 59.9° |
| H25 | C25 | C27 | H27B | 176.3° | 60.0° |
| H25 | C25 | C31 | H31 | 63.8° | 60.0° |
| H25 | C25 | C31 | H31A | 176.2° | 60.0° |
| H25 | C25 | C31 | H31B | 56.2° | 180.0° |
| H27 | C27 | H27A | H27B | 120.0° | 119.9° |
| H31 | C31 | H31A | H31B | 120.0° | 120.0° |
| C40 | C37 | H37 | H37A | 123.6° | 122.2° |
| C37 | C40 | C41 | C43 | 179.6° | 179.8° |
| C37 | C40 | C41 | H41 | 0.4° | 0.1° |
| H37 | C37 | C40 | C41 | 83.8° | 43.8° |
| H37A | C37 | C40 | C41 | 36.2° | 78.3° |
| C40 | C41 | C43 | H41 | 180.0° | 179.7° |
| C40 | C41 | C43 | H43 | 179.6° | 179.7° |
| H41 | C41 | C43 | H43 | 0.4° | 0.0° |
| N45 | C46 | C47 | F48 | 22.7° | 150.2° |
| N45 | C46 | C47 | F49 | 146.4° | 89.8° |
| N45 | C46 | C47 | F50 | 90.5° | 30.2° |
| C46 | C47 | F48 | F49 | 127.7° | 120.0° |
| C46 | C47 | F48 | F50 | 118.5° | 120.0° |
| C46 | C47 | F49 | F50 | 124.7° | 120.0° |
| F48 | C47 | F49 | F50 | 110.1° | 120.0° |
