825
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O57 | C56 | doub | 1.21Å | 1.23Å | |
| C55 | C56 | sing | 1.47Å | 1.51Å | |
| C56 | C20 | sing | 1.51Å | 1.50Å | |
| C58 | C55 | doub | 1.40Å | 1.40Å | Aromatic |
| C62 | C55 | sing | 1.40Å | 1.40Å | Aromatic |
| C61 | C62 | doub | 1.38Å | 1.40Å | Aromatic |
| C62 | H62 | sing | 1.08Å | 1.08Å | |
| C60 | C61 | sing | 1.38Å | 1.39Å | Aromatic |
| C61 | H61 | sing | 1.08Å | 1.08Å | |
| C60 | C59 | doub | 1.38Å | 1.38Å | Aromatic |
| C60 | H60 | sing | 1.08Å | 1.08Å | |
| C59 | C58 | sing | 1.38Å | 1.40Å | Aromatic |
| C59 | H59 | sing | 1.08Å | 1.08Å | |
| C58 | H58 | sing | 1.08Å | 1.08Å | |
| C4 | C20 | sing | 1.51Å | 1.50Å | |
| C20 | C44 | sing | 1.53Å | 1.55Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C44 | C36 | sing | 1.51Å | 1.51Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C44 | H44A | sing | 1.09Å | 1.10Å | |
| C37 | C36 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| BR1 | C38 | sing | 1.89Å | 1.83Å | |
| C38 | C39 | doub | 1.38Å | 1.50Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.41Å | Aromatic |
| C39 | C45 | sing | 1.51Å | 1.51Å | |
| C35 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| F46 | C45 | sing | 1.40Å | 1.33Å | |
| C45 | F47 | sing | 1.40Å | 1.34Å | |
| C45 | P48 | sing | 1.82Å | 1.84Å | |
| O50 | P48 | doub | 1.48Å | 1.50Å | |
| P48 | O51 | sing | 1.61Å | 1.51Å | |
| P48 | O49 | sing | 1.61Å | 1.50Å | |
| O49 | HO49 | sing | 0.97Å | 0.95Å | |
| O51 | HO51 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O57 | C56 | C55 | 120.3° | 120.0° |
| O57 | C56 | C20 | 119.4° | 120.0° |
| C55 | C56 | C20 | 120.3° | 120.0° |
| C56 | C55 | C58 | 119.3° | 120.2° |
| C56 | C55 | C62 | 121.0° | 120.2° |
| C56 | C20 | C4 | 109.7° | 109.4° |
| C56 | C20 | C44 | 109.5° | 109.5° |
| C56 | C20 | H20 | 110.4° | 109.4° |
| C58 | C55 | C62 | 119.7° | 119.6° |
| C55 | C58 | C59 | 120.4° | 119.8° |
| C55 | C58 | H58 | 119.8° | 120.1° |
| C55 | C62 | C61 | 119.8° | 119.9° |
| C55 | C62 | H62 | 120.1° | 120.1° |
| C61 | C62 | H62 | 120.1° | 120.1° |
| C62 | C61 | C60 | 119.6° | 120.2° |
| C62 | C61 | H61 | 120.2° | 119.9° |
| C60 | C61 | H61 | 120.2° | 119.9° |
| C61 | C60 | C59 | 121.1° | 120.3° |
| C61 | C60 | H60 | 119.4° | 119.9° |
| C59 | C60 | H60 | 119.4° | 119.8° |
| C60 | C59 | C58 | 119.3° | 120.2° |
| C60 | C59 | H59 | 120.3° | 119.9° |
| C58 | C59 | H59 | 120.3° | 119.9° |
| C59 | C58 | H58 | 119.8° | 120.1° |
| C4 | C20 | C44 | 112.5° | 109.5° |
| C4 | C20 | H20 | 107.2° | 109.5° |
| C20 | C4 | C5 | 120.6° | 120.0° |
| C20 | C4 | C3 | 119.3° | 120.0° |
| C44 | C20 | H20 | 107.4° | 109.5° |
| C20 | C44 | C36 | 110.5° | 109.4° |
| C20 | C44 | H44 | 109.1° | 109.4° |
| C20 | C44 | H44A | 108.9° | 109.5° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.1° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C4 | C3 | H3 | 119.7° | 119.9° |
| C2 | C3 | H3 | 119.7° | 120.1° |
| C3 | C2 | C1 | 119.1° | 120.0° |
| C3 | C2 | H2 | 120.5° | 120.0° |
| C1 | C2 | H2 | 120.5° | 120.0° |
| C2 | C1 | C6 | 120.8° | 120.0° |
| C2 | C1 | H1 | 119.6° | 120.0° |
| C6 | C5 | H5 | 120.4° | 119.9° |
| C5 | C6 | C1 | 120.2° | 119.9° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C6 | C1 | H1 | 119.6° | 120.0° |
| C36 | C44 | H44 | 109.1° | 109.5° |
| C36 | C44 | H44A | 108.9° | 109.5° |
| C44 | C36 | C37 | 119.9° | 120.0° |
| C44 | C36 | C35 | 119.9° | 120.0° |
| H44 | C44 | H44A | 110.3° | 109.5° |
| C37 | C36 | C35 | 120.2° | 120.0° |
| C36 | C37 | C38 | 121.4° | 120.0° |
| C36 | C37 | H37 | 119.3° | 120.0° |
| C36 | C35 | C40 | 121.4° | 120.0° |
| C36 | C35 | H35 | 119.2° | 120.0° |
| C38 | C37 | H37 | 119.3° | 120.0° |
| C37 | C38 | BR1 | 117.9° | 120.0° |
| C37 | C38 | C39 | 118.0° | 119.9° |
| BR1 | C38 | C39 | 124.1° | 120.1° |
| C38 | C39 | C40 | 119.1° | 120.0° |
| C38 | C39 | C45 | 123.7° | 119.9° |
| C40 | C39 | C45 | 117.1° | 120.0° |
| C39 | C40 | C35 | 119.9° | 120.0° |
| C39 | C40 | H40 | 120.1° | 119.9° |
| C39 | C45 | F46 | 109.5° | 109.5° |
| C39 | C45 | F47 | 106.0° | 109.5° |
| C39 | C45 | P48 | 117.0° | 109.5° |
| C35 | C40 | H40 | 120.1° | 120.1° |
| C40 | C35 | H35 | 119.3° | 120.0° |
| F46 | C45 | F47 | 106.1° | 109.5° |
| F46 | C45 | P48 | 110.5° | 109.5° |
| F47 | C45 | P48 | 107.1° | 109.5° |
| C45 | P48 | O50 | 107.2° | 109.5° |
| C45 | P48 | O51 | 101.7° | 109.5° |
| C45 | P48 | O49 | 104.5° | 109.5° |
| O50 | P48 | O51 | 113.1° | 109.4° |
| O50 | P48 | O49 | 113.1° | 109.5° |
| O51 | P48 | O49 | 115.7° | 109.5° |
| P48 | O51 | HO51 | 109.5° | 114.0° |
| P48 | O49 | HO49 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O57 | C56 | C55 | C20 | 178.4° | 179.8° |
| O57 | C56 | C55 | C58 | 3.3° | 179.8° |
| O57 | C56 | C55 | C62 | 177.7° | 0.1° |
| O57 | C56 | C20 | C4 | 86.6° | 90.1° |
| O57 | C56 | C20 | C44 | 37.3° | 30.0° |
| O57 | C56 | C20 | H20 | 155.4° | 150.0° |
| C56 | C55 | C58 | C62 | 179.0° | 179.7° |
| C56 | C55 | C62 | C61 | 179.4° | 179.9° |
| C56 | C55 | C62 | H62 | 0.6° | 0.0° |
| C56 | C55 | C58 | C59 | 179.5° | 179.8° |
| C56 | C55 | C58 | H58 | 0.5° | 0.3° |
| C55 | C56 | C20 | C4 | 91.8° | 89.8° |
| C55 | C56 | C20 | C44 | 144.3° | 150.2° |
| C55 | C56 | C20 | H20 | 26.2° | 30.2° |
| C20 | C56 | C55 | C58 | 178.3° | 0.1° |
| C20 | C56 | C55 | C62 | 0.7° | 179.8° |
| C56 | C20 | C4 | C44 | 122.1° | 120.0° |
| C56 | C20 | C4 | H20 | 119.9° | 119.9° |
| C56 | C20 | C44 | H20 | 119.9° | 120.0° |
| C56 | C20 | C4 | C5 | 64.3° | 59.8° |
| C56 | C20 | C4 | C3 | 115.0° | 120.0° |
| C56 | C20 | C44 | C36 | 169.3° | 175.0° |
| C56 | C20 | C44 | H44 | 70.7° | 65.0° |
| C56 | C20 | C44 | H44A | 49.8° | 55.0° |
| C58 | C55 | C62 | C61 | 0.4° | 0.2° |
| C58 | C55 | C62 | H62 | 179.6° | 179.7° |
| C55 | C58 | C59 | C60 | 0.7° | 0.5° |
| C55 | C58 | C59 | H58 | 180.0° | 179.5° |
| C55 | C58 | C59 | H59 | 179.3° | 179.7° |
| C55 | C62 | C61 | H62 | 180.0° | 180.0° |
| C55 | C62 | C61 | C60 | 0.5° | 0.1° |
| C55 | C62 | C61 | H61 | 179.5° | 180.0° |
| C62 | C55 | C58 | C59 | 0.5° | 0.5° |
| C62 | C55 | C58 | H58 | 179.5° | 180.0° |
| C62 | C61 | C60 | H61 | 180.0° | 179.9° |
| C62 | C61 | C60 | C59 | 0.7° | 0.1° |
| C62 | C61 | C60 | H60 | 179.3° | 179.9° |
| H62 | C62 | C61 | C60 | 179.5° | 180.0° |
| H62 | C62 | C61 | H61 | 0.4° | 0.1° |
| C61 | C60 | C59 | H60 | 180.0° | 180.0° |
| C61 | C60 | C59 | C58 | 0.8° | 0.2° |
| C61 | C60 | C59 | H59 | 179.2° | 180.0° |
| H61 | C61 | C60 | C59 | 179.3° | 180.0° |
| H61 | C61 | C60 | H60 | 0.7° | 0.0° |
| C60 | C59 | C58 | H59 | 180.0° | 179.8° |
| C60 | C59 | C58 | H58 | 179.3° | 180.0° |
| H60 | C60 | C59 | C58 | 179.2° | 179.8° |
| H60 | C60 | C59 | H59 | 0.8° | 0.0° |
| H59 | C59 | C58 | H58 | 0.7° | 0.2° |
| C4 | C20 | C44 | H20 | 117.8° | 120.0° |
| C20 | C4 | C5 | C3 | 179.2° | 179.7° |
| C20 | C4 | C3 | C2 | 180.0° | 180.0° |
| C20 | C4 | C3 | H3 | 0.1° | 0.0° |
| C20 | C4 | C5 | C6 | 179.8° | 180.0° |
| C20 | C4 | C5 | H5 | 0.2° | 0.1° |
| C4 | C20 | C44 | C36 | 68.4° | 65.0° |
| C4 | C20 | C44 | H44 | 51.6° | 55.0° |
| C4 | C20 | C44 | H44A | 172.0° | 175.0° |
| C44 | C20 | C4 | C5 | 57.9° | 60.3° |
| C44 | C20 | C4 | C3 | 122.9° | 120.0° |
| C20 | C44 | C36 | H44 | 120.0° | 119.9° |
| C20 | C44 | C36 | H44A | 119.6° | 120.0° |
| C20 | C44 | H44 | H44A | 119.6° | 120.0° |
| C20 | C44 | C36 | C37 | 91.9° | 89.8° |
| C20 | C44 | C36 | C35 | 88.9° | 90.0° |
| H20 | C20 | C4 | C5 | 175.8° | 179.7° |
| H20 | C20 | C4 | C3 | 5.0° | 0.0° |
| H20 | C20 | C44 | C36 | 49.4° | 55.1° |
| H20 | C20 | C44 | H44 | 169.4° | 175.0° |
| H20 | C20 | C44 | H44A | 70.2° | 65.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.3° |
| C5 | C4 | C3 | H3 | 179.2° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.5° | 0.1° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.2° |
| C3 | C4 | C5 | H5 | 179.0° | 179.7° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.4° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| H3 | C3 | C2 | C1 | 179.8° | 180.0° |
| H3 | C3 | C2 | H2 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.4° |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| H2 | C2 | C1 | C6 | 179.7° | 179.6° |
| H2 | C2 | C1 | H1 | 0.3° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | H1 | 179.8° | 179.9° |
| H5 | C5 | C6 | C1 | 179.5° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| H6 | C6 | C1 | H1 | 0.2° | 0.0° |
| C36 | C44 | H44 | H44A | 119.6° | 120.1° |
| C44 | C36 | C37 | C35 | 179.2° | 179.8° |
| C44 | C36 | C37 | C38 | 179.2° | 180.0° |
| C44 | C36 | C37 | H37 | 0.8° | 0.0° |
| C44 | C36 | C35 | C40 | 179.5° | 179.8° |
| C44 | C36 | C35 | H35 | 0.5° | 0.0° |
| H44 | C44 | C36 | C37 | 28.1° | 150.3° |
| H44 | C44 | C36 | C35 | 151.2° | 29.9° |
| H44A | C44 | C36 | C37 | 148.5° | 30.3° |
| H44A | C44 | C36 | C35 | 30.7° | 150.0° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | BR1 | 178.9° | 180.0° |
| C36 | C37 | C38 | C39 | 2.3° | 0.0° |
| C37 | C36 | C35 | C40 | 1.3° | 0.5° |
| C37 | C36 | C35 | H35 | 178.7° | 179.7° |
| C35 | C36 | C37 | C38 | 1.5° | 0.2° |
| C35 | C36 | C37 | H37 | 178.4° | 179.8° |
| C36 | C35 | C40 | C39 | 1.9° | 0.5° |
| C36 | C35 | C40 | H35 | 180.0° | 179.8° |
| C36 | C35 | C40 | H40 | 178.1° | 179.8° |
| C37 | C38 | BR1 | C39 | 178.7° | 180.0° |
| C37 | C38 | C39 | C40 | 2.9° | 0.0° |
| C37 | C38 | C39 | C45 | 177.8° | 180.0° |
| H37 | C37 | C38 | BR1 | 1.1° | 0.0° |
| H37 | C37 | C38 | C39 | 177.7° | 180.0° |
| BR1 | C38 | C39 | C40 | 178.4° | 180.0° |
| BR1 | C38 | C39 | C45 | 3.5° | 0.0° |
| C38 | C39 | C40 | C45 | 175.2° | 180.0° |
| C38 | C39 | C40 | C35 | 2.7° | 0.3° |
| C38 | C39 | C40 | H40 | 177.3° | 180.0° |
| C38 | C39 | C45 | F46 | 31.9° | 64.4° |
| C38 | C39 | C45 | F47 | 145.9° | 55.6° |
| C38 | C39 | C45 | P48 | 94.8° | 175.7° |
| C39 | C40 | C35 | H40 | 180.0° | 179.7° |
| C39 | C40 | C35 | H35 | 178.1° | 179.7° |
| C40 | C39 | C45 | F46 | 143.1° | 115.6° |
| C40 | C39 | C45 | F47 | 29.1° | 124.4° |
| C40 | C39 | C45 | P48 | 90.2° | 4.3° |
| C45 | C39 | C40 | C35 | 177.9° | 179.8° |
| C45 | C39 | C40 | H40 | 2.0° | 0.0° |
| C39 | C45 | F46 | F47 | 114.0° | 120.0° |
| C39 | C45 | F46 | P48 | 130.2° | 120.0° |
| C39 | C45 | F47 | P48 | 125.6° | 120.0° |
| C39 | C45 | P48 | O50 | 64.7° | 178.6° |
| C39 | C45 | P48 | O51 | 176.3° | 61.4° |
| C39 | C45 | P48 | O49 | 55.6° | 58.6° |
| H40 | C40 | C35 | H35 | 1.9° | 0.0° |
| F46 | C45 | F47 | P48 | 118.1° | 120.0° |
| F46 | C45 | P48 | O50 | 61.4° | 58.6° |
| F46 | C45 | P48 | O51 | 57.5° | 178.6° |
| F46 | C45 | P48 | O49 | 178.3° | 61.4° |
| F47 | C45 | P48 | O50 | 176.6° | 61.4° |
| F47 | C45 | P48 | O51 | 57.7° | 58.6° |
| F47 | C45 | P48 | O49 | 63.1° | 178.6° |
| C45 | P48 | O50 | O51 | 111.3° | 120.0° |
| C45 | P48 | O50 | O49 | 114.6° | 120.1° |
| C45 | P48 | O51 | O49 | 112.5° | 120.0° |
| C45 | P48 | O49 | HO49 | 154.3° | 180.0° |
| C45 | P48 | O51 | HO51 | 43.3° | 65.4° |
| O50 | P48 | O51 | O49 | 132.8° | 120.0° |
| O50 | P48 | O49 | HO49 | 89.4° | 59.9° |
| O50 | P48 | O51 | HO51 | 71.4° | 174.6° |
| O51 | P48 | O49 | HO49 | 43.4° | 60.0° |
| O49 | P48 | O51 | HO51 | 155.8° | 54.6° |
