219
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | C4 | sing | 1.47Å | 1.53Å | |
| C4 | C5 | sing | 1.40Å | 1.46Å | Aromatic |
| O8 | C5 | sing | 1.36Å | 1.47Å | |
| C5 | C6 | doub | 1.39Å | 1.45Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O17 | C7 | doub | 1.21Å | 1.34Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| P9 | O8 | sing | 1.61Å | 1.61Å | |
| O19 | P9 | doub | 1.48Å | 1.51Å | |
| O10 | P9 | sing | 1.61Å | 1.52Å | |
| P9 | O11 | sing | 1.61Å | 1.54Å | |
| C12 | O10 | sing | 1.43Å | 1.39Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C21 | C12 | sing | 1.53Å | 1.49Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C24 | C21 | sing | 1.53Å | 1.54Å | |
| C21 | C28 | sing | 1.53Å | 1.59Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C28 | C27 | sing | 1.53Å | 1.54Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.7° | 120.5° |
| C2 | C1 | H1 | 120.2° | 119.8° |
| C1 | C2 | C3 | 118.6° | 120.3° |
| C1 | C2 | H2 | 120.7° | 119.8° |
| C6 | C1 | H1 | 120.1° | 119.8° |
| C1 | C6 | C5 | 121.7° | 120.1° |
| C1 | C6 | H6 | 119.1° | 120.0° |
| C3 | C2 | H2 | 120.7° | 119.9° |
| C2 | C3 | C4 | 123.7° | 119.9° |
| C2 | C3 | H3 | 118.2° | 120.0° |
| C4 | C3 | H3 | 118.2° | 120.1° |
| C3 | C4 | C7 | 120.4° | 120.2° |
| C3 | C4 | C5 | 116.4° | 119.6° |
| C7 | C4 | C5 | 122.9° | 120.2° |
| C4 | C7 | O17 | 132.9° | 120.0° |
| C4 | C7 | H7 | 113.5° | 120.0° |
| C4 | C5 | O8 | 119.9° | 120.2° |
| C4 | C5 | C6 | 119.8° | 119.6° |
| O8 | C5 | C6 | 119.2° | 120.2° |
| C5 | O8 | P9 | 120.7° | 114.0° |
| C5 | C6 | H6 | 119.1° | 119.9° |
| O17 | C7 | H7 | 113.5° | 120.0° |
| O8 | P9 | O19 | 116.8° | 109.5° |
| O8 | P9 | O10 | 96.6° | 109.5° |
| O8 | P9 | O11 | 104.6° | 109.5° |
| O19 | P9 | O10 | 120.9° | 109.5° |
| O19 | P9 | O11 | 110.8° | 109.5° |
| O10 | P9 | O11 | 105.1° | 109.5° |
| P9 | O10 | C12 | 115.7° | 123.1° |
| P9 | O11 | HO11 | 109.5° | 114.0° |
| O10 | C12 | C21 | 101.7° | 109.5° |
| O10 | C12 | H12 | 111.4° | 109.5° |
| O10 | C12 | H12A | 111.4° | 109.5° |
| C21 | C12 | H12 | 111.4° | 109.5° |
| C21 | C12 | H12A | 111.4° | 109.5° |
| C12 | C21 | C24 | 104.1° | 109.5° |
| C12 | C21 | C28 | 114.5° | 109.5° |
| C12 | C21 | H21 | 110.9° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| C24 | C21 | C28 | 107.5° | 109.4° |
| C24 | C21 | H21 | 110.1° | 109.5° |
| C21 | C24 | C25 | 115.1° | 109.5° |
| C21 | C24 | H24 | 108.1° | 109.5° |
| C21 | C24 | H24A | 108.1° | 109.5° |
| C28 | C21 | H21 | 109.5° | 109.5° |
| C21 | C28 | C27 | 116.8° | 109.5° |
| C21 | C28 | H28 | 107.6° | 109.4° |
| C21 | C28 | H28A | 107.6° | 109.5° |
| C25 | C24 | H24 | 108.1° | 109.4° |
| C25 | C24 | H24A | 108.0° | 109.4° |
| C24 | C25 | C26 | 110.2° | 109.5° |
| C24 | C25 | H25 | 109.3° | 109.5° |
| C24 | C25 | H25A | 109.3° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| C26 | C25 | H25 | 109.3° | 109.5° |
| C26 | C25 | H25A | 109.3° | 109.4° |
| C25 | C26 | C27 | 109.2° | 109.4° |
| C25 | C26 | H26 | 109.5° | 109.4° |
| C25 | C26 | H26A | 109.6° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| C27 | C26 | H26 | 109.5° | 109.4° |
| C27 | C26 | H26A | 109.5° | 109.5° |
| C26 | C27 | C28 | 117.0° | 109.5° |
| C26 | C27 | H27 | 107.5° | 109.4° |
| C26 | C27 | H27A | 107.6° | 109.4° |
| H26 | C26 | H26A | 109.5° | 109.5° |
| C28 | C27 | H27 | 107.6° | 109.5° |
| C28 | C27 | H27A | 107.6° | 109.5° |
| C27 | C28 | H28 | 107.6° | 109.4° |
| C27 | C28 | H28A | 107.6° | 109.5° |
| H27 | C27 | H27A | 109.4° | 109.5° |
| H28 | C28 | H28A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.5° | 0.1° |
| C1 | C2 | C3 | H3 | 178.5° | 179.9° |
| C2 | C1 | C6 | C5 | 3.1° | 0.5° |
| C2 | C1 | C6 | H6 | 176.9° | 179.9° |
| C6 | C1 | C2 | C3 | 0.8° | 0.3° |
| C6 | C1 | C2 | H2 | 179.3° | 179.8° |
| C1 | C6 | C5 | C4 | 3.2° | 0.5° |
| C1 | C6 | C5 | O8 | 164.9° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| H1 | C1 | C2 | C3 | 179.2° | 180.0° |
| H1 | C1 | C2 | H2 | 0.7° | 0.1° |
| H1 | C1 | C6 | C5 | 176.9° | 179.8° |
| H1 | C1 | C6 | H6 | 3.1° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 172.9° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.1° |
| H2 | C2 | C3 | C4 | 178.5° | 180.0° |
| H2 | C2 | C3 | H3 | 1.5° | 0.1° |
| C3 | C4 | C7 | C5 | 173.9° | 179.9° |
| C3 | C4 | C5 | O8 | 167.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.3° |
| C3 | C4 | C7 | O17 | 125.0° | 180.0° |
| C3 | C4 | C7 | H7 | 55.0° | 0.1° |
| H3 | C3 | C4 | C7 | 7.1° | 0.1° |
| H3 | C3 | C4 | C5 | 178.7° | 179.9° |
| C7 | C4 | C5 | O8 | 7.1° | 0.1° |
| C7 | C4 | C5 | C6 | 175.1° | 179.8° |
| C4 | C7 | O17 | H7 | 180.0° | 179.9° |
| C4 | C5 | O8 | C6 | 168.1° | 179.7° |
| C4 | C5 | C6 | H6 | 176.8° | 179.9° |
| C5 | C4 | C7 | O17 | 61.1° | 0.1° |
| C5 | C4 | C7 | H7 | 118.9° | 179.9° |
| C4 | C5 | O8 | P9 | 95.7° | 105.0° |
| O8 | C5 | C6 | H6 | 15.1° | 0.2° |
| C5 | O8 | P9 | O19 | 134.1° | 55.0° |
| C5 | O8 | P9 | O10 | 4.5° | 175.0° |
| C5 | O8 | P9 | O11 | 103.1° | 65.0° |
| C6 | C5 | O8 | P9 | 96.3° | 75.2° |
| O8 | P9 | O19 | O10 | 116.9° | 120.0° |
| O8 | P9 | O19 | O11 | 119.6° | 120.0° |
| O8 | P9 | O10 | O11 | 107.2° | 120.0° |
| O8 | P9 | O10 | C12 | 117.6° | 175.0° |
| O8 | P9 | O11 | HO11 | 126.7° | 60.0° |
| O19 | P9 | O10 | O11 | 126.1° | 120.0° |
| O19 | P9 | O10 | C12 | 9.1° | 55.0° |
| O19 | P9 | O11 | HO11 | 0.0° | 180.0° |
| O10 | P9 | O11 | HO11 | 132.1° | 60.0° |
| P9 | O10 | C12 | C21 | 100.8° | 180.0° |
| P9 | O10 | C12 | H12 | 140.5° | 60.0° |
| P9 | O10 | C12 | H12A | 17.9° | 59.9° |
| O11 | P9 | O10 | C12 | 135.2° | 65.0° |
| O10 | C12 | C21 | H12 | 118.7° | 120.0° |
| O10 | C12 | C21 | H12A | 118.7° | 120.0° |
| O10 | C12 | H12 | H12A | 123.6° | 119.9° |
| O10 | C12 | C21 | C24 | 107.5° | 65.0° |
| O10 | C12 | C21 | C28 | 9.6° | 175.0° |
| O10 | C12 | C21 | H21 | 134.1° | 55.0° |
| C21 | C12 | H12 | H12A | 123.6° | 120.0° |
| C12 | C21 | C24 | C28 | 121.8° | 120.0° |
| C12 | C21 | C24 | H21 | 118.9° | 120.0° |
| C12 | C21 | C28 | H21 | 125.3° | 120.1° |
| C12 | C21 | C24 | C25 | 70.5° | 180.0° |
| C12 | C21 | C24 | H24 | 50.3° | 60.0° |
| C12 | C21 | C24 | H24A | 168.7° | 60.0° |
| C12 | C21 | C28 | C27 | 76.6° | 180.0° |
| C12 | C21 | C28 | H28 | 162.4° | 60.1° |
| C12 | C21 | C28 | H28A | 44.5° | 59.9° |
| H12 | C12 | C21 | C24 | 11.3° | 175.0° |
| H12 | C12 | C21 | C28 | 128.4° | 55.0° |
| H12 | C12 | C21 | H21 | 107.1° | 65.0° |
| H12A | C12 | C21 | C24 | 133.8° | 55.0° |
| H12A | C12 | C21 | C28 | 109.1° | 64.9° |
| H12A | C12 | C21 | H21 | 15.4° | 175.0° |
| C24 | C21 | C28 | H21 | 119.6° | 120.0° |
| C21 | C24 | C25 | H24 | 120.8° | 120.0° |
| C21 | C24 | C25 | H24A | 120.8° | 120.0° |
| C21 | C24 | H24 | H24A | 117.5° | 120.1° |
| C21 | C24 | C25 | C26 | 64.4° | 60.0° |
| C21 | C24 | C25 | H25 | 55.7° | 180.0° |
| C21 | C24 | C25 | H25A | 175.5° | 59.9° |
| C24 | C21 | C28 | C27 | 38.5° | 60.0° |
| C24 | C21 | C28 | H28 | 82.5° | 180.0° |
| C24 | C21 | C28 | H28A | 159.6° | 60.0° |
| C28 | C21 | C24 | C25 | 51.3° | 60.0° |
| C28 | C21 | C24 | H24 | 172.2° | 60.0° |
| C28 | C21 | C24 | H24A | 69.5° | 180.0° |
| C21 | C28 | C27 | C26 | 39.7° | 60.0° |
| C21 | C28 | C27 | H28 | 121.1° | 119.9° |
| C21 | C28 | C27 | H28A | 121.1° | 120.0° |
| C21 | C28 | C27 | H27 | 81.4° | 180.0° |
| C21 | C28 | C27 | H27A | 160.8° | 59.9° |
| C21 | C28 | H28 | H28A | 116.7° | 120.0° |
| H21 | C21 | C24 | C25 | 170.6° | 60.0° |
| H21 | C21 | C24 | H24 | 68.6° | 180.0° |
| H21 | C21 | C24 | H24A | 49.8° | 60.0° |
| H21 | C21 | C28 | C27 | 158.2° | 59.9° |
| H21 | C21 | C28 | H28 | 37.1° | 60.0° |
| H21 | C21 | C28 | H28A | 80.8° | 180.0° |
| C25 | C24 | H24 | H24A | 117.4° | 119.9° |
| C24 | C25 | C26 | H25 | 120.1° | 120.0° |
| C24 | C25 | C26 | H25A | 120.1° | 120.0° |
| C24 | C25 | H25 | H25A | 119.7° | 120.0° |
| C24 | C25 | C26 | C27 | 57.9° | 59.9° |
| C24 | C25 | C26 | H26 | 177.8° | 60.0° |
| C24 | C25 | C26 | H26A | 62.0° | 179.9° |
| H24 | C24 | C25 | C26 | 174.8° | 60.0° |
| H24 | C24 | C25 | H25 | 65.1° | 60.0° |
| H24 | C24 | C25 | H25A | 54.7° | 180.0° |
| H24A | C24 | C25 | C26 | 56.4° | 180.0° |
| H24A | C24 | C25 | H25 | 176.5° | 59.9° |
| H24A | C24 | C25 | H25A | 63.7° | 60.1° |
| C26 | C25 | H25 | H25A | 119.6° | 119.9° |
| C25 | C26 | C27 | H26 | 119.9° | 119.9° |
| C25 | C26 | C27 | H26A | 120.0° | 120.0° |
| C25 | C26 | H26 | H26A | 120.2° | 120.0° |
| C25 | C26 | C27 | C28 | 47.7° | 60.0° |
| C25 | C26 | C27 | H27 | 73.4° | 180.0° |
| C25 | C26 | C27 | H27A | 168.8° | 60.1° |
| H25 | C25 | C26 | C27 | 62.2° | 180.0° |
| H25 | C25 | C26 | H26 | 57.7° | 60.1° |
| H25 | C25 | C26 | H26A | 177.8° | 60.0° |
| H25A | C25 | C26 | C27 | 178.0° | 60.0° |
| H25A | C25 | C26 | H26 | 62.1° | 180.0° |
| H25A | C25 | C26 | H26A | 58.1° | 60.0° |
| C27 | C26 | H26 | H26A | 120.1° | 120.0° |
| C26 | C27 | C28 | H27 | 121.1° | 120.0° |
| C26 | C27 | C28 | H27A | 121.1° | 120.0° |
| C26 | C27 | H27 | H27A | 116.6° | 119.9° |
| C26 | C27 | C28 | H28 | 81.4° | 180.0° |
| C26 | C27 | C28 | H28A | 160.8° | 60.0° |
| H26 | C26 | C27 | C28 | 167.6° | 60.0° |
| H26 | C26 | C27 | H27 | 46.5° | 60.1° |
| H26 | C26 | C27 | H27A | 71.2° | 180.0° |
| H26A | C26 | C27 | C28 | 72.2° | 180.0° |
| H26A | C26 | C27 | H27 | 166.7° | 60.0° |
| H26A | C26 | C27 | H27A | 48.9° | 59.9° |
| C28 | C27 | H27 | H27A | 116.6° | 120.1° |
| C27 | C28 | H28 | H28A | 116.7° | 120.0° |
| H27 | C27 | C28 | H28 | 157.5° | 60.1° |
| H27 | C27 | C28 | H28A | 39.7° | 60.0° |
| H27A | C27 | C28 | H28 | 39.7° | 60.0° |
| H27A | C27 | C28 | H28A | 78.1° | 180.0° |
