787
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.40Å | |
| C5 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | P8 | sing | 1.82Å | 1.77Å | |
| C7 | P9 | sing | 1.82Å | 1.87Å | |
| C7 | H7 | sing | 1.09Å | 1.11Å | |
| P8 | O14 | sing | 1.61Å | 1.66Å | |
| P8 | O15 | doub | 1.48Å | 1.49Å | |
| P8 | O16 | sing | 1.61Å | 1.43Å | |
| P9 | O11 | sing | 1.61Å | 1.51Å | |
| P9 | O12 | sing | 1.61Å | 1.47Å | |
| P9 | O13 | doub | 1.48Å | 1.45Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.8° | 120.0° |
| C2 | C1 | H1 | 118.9° | 120.0° |
| C1 | C2 | C3 | 122.0° | 120.0° |
| C1 | C2 | H2 | 118.5° | 120.0° |
| C6 | C1 | H1 | 119.3° | 120.0° |
| C1 | C6 | C5 | 118.6° | 120.0° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C2 | C3 | C4 | 116.0° | 120.0° |
| C2 | C3 | H3 | 120.9° | 120.0° |
| C4 | C3 | H3 | 123.1° | 120.0° |
| C3 | C4 | C5 | 122.0° | 120.0° |
| C3 | C4 | C7 | 117.0° | 120.0° |
| C5 | C4 | C7 | 120.9° | 120.0° |
| C4 | C5 | C6 | 118.9° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | C7 | P8 | 116.3° | 109.5° |
| C4 | C7 | P9 | 116.5° | 109.5° |
| C4 | C7 | H7 | 99.6° | 109.5° |
| C6 | C5 | H5 | 121.2° | 120.0° |
| C5 | C6 | H6 | 121.8° | 119.9° |
| P8 | C7 | P9 | 112.7° | 109.5° |
| P8 | C7 | H7 | 104.8° | 109.5° |
| C7 | P8 | O14 | 103.6° | 109.5° |
| C7 | P8 | O15 | 108.2° | 109.5° |
| C7 | P8 | O16 | 115.0° | 109.5° |
| P9 | C7 | H7 | 104.5° | 109.4° |
| C7 | P9 | O11 | 107.5° | 109.5° |
| C7 | P9 | O12 | 109.1° | 109.5° |
| C7 | P9 | O13 | 107.6° | 109.4° |
| O14 | P8 | O15 | 109.1° | 109.5° |
| O14 | P8 | O16 | 107.9° | 109.4° |
| P8 | O14 | H14 | 103.5° | 106.8° |
| O15 | P8 | O16 | 112.6° | 109.5° |
| P8 | O16 | H16 | 115.0° | 106.7° |
| O11 | P9 | O12 | 105.8° | 109.5° |
| O11 | P9 | O13 | 114.8° | 109.5° |
| P9 | O11 | H11 | 107.5° | 106.8° |
| O12 | P9 | O13 | 111.8° | 109.5° |
| P9 | O12 | H12 | 109.1° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 4.0° | 0.0° |
| C1 | C2 | C3 | H3 | 176.0° | 180.0° |
| C2 | C1 | C6 | C5 | 1.6° | 0.2° |
| C2 | C1 | C6 | H6 | 178.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 7.0° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 172.9° | 180.0° |
| H1 | C1 | C2 | C3 | 179.8° | 179.9° |
| H1 | C1 | C2 | H2 | 0.2° | 0.1° |
| H1 | C1 | C6 | C5 | 178.4° | 179.9° |
| H1 | C1 | C6 | H6 | 1.6° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 9.6° | 0.3° |
| C2 | C3 | C4 | C7 | 174.0° | 180.0° |
| H2 | C2 | C3 | C4 | 176.0° | 179.9° |
| H2 | C2 | C3 | H3 | 4.0° | 0.0° |
| C3 | C4 | C5 | C7 | 176.3° | 179.6° |
| C3 | C4 | C5 | C6 | 11.3° | 0.6° |
| C3 | C4 | C5 | H5 | 168.7° | 179.9° |
| C3 | C4 | C7 | P8 | 61.4° | 120.0° |
| C3 | C4 | C7 | P9 | 75.2° | 120.0° |
| C3 | C4 | C7 | H7 | 173.3° | 0.0° |
| H3 | C3 | C4 | C5 | 170.4° | 179.7° |
| H3 | C3 | C4 | C7 | 6.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | H6 | 173.0° | 179.7° |
| C5 | C4 | C7 | P8 | 122.1° | 59.7° |
| C5 | C4 | C7 | P9 | 101.2° | 60.3° |
| C5 | C4 | C7 | H7 | 10.3° | 179.7° |
| C7 | C4 | C5 | C6 | 172.4° | 179.8° |
| C7 | C4 | C5 | H5 | 7.6° | 0.3° |
| C4 | C7 | P8 | P9 | 138.2° | 120.0° |
| C4 | C7 | P8 | H7 | 108.8° | 120.0° |
| C4 | C7 | P9 | H7 | 108.7° | 120.0° |
| C4 | C7 | P8 | O14 | 162.1° | 180.0° |
| C4 | C7 | P8 | O15 | 46.4° | 60.0° |
| C4 | C7 | P8 | O16 | 80.5° | 60.1° |
| C4 | C7 | P9 | O11 | 165.4° | 180.0° |
| C4 | C7 | P9 | O12 | 51.1° | 60.0° |
| C4 | C7 | P9 | O13 | 70.4° | 60.0° |
| H5 | C5 | C6 | H6 | 7.1° | 0.2° |
| P8 | C7 | P9 | H7 | 113.2° | 120.0° |
| C7 | P8 | O14 | O15 | 115.1° | 120.0° |
| C7 | P8 | O14 | O16 | 122.3° | 120.0° |
| C7 | P8 | O15 | O16 | 128.2° | 120.0° |
| P8 | C7 | P9 | O11 | 27.3° | 60.0° |
| P8 | C7 | P9 | O12 | 87.0° | 180.0° |
| P8 | C7 | P9 | O13 | 151.5° | 60.0° |
| C7 | P8 | O14 | H14 | 180.0° | 60.0° |
| C7 | P8 | O16 | H16 | 180.0° | 60.1° |
| P9 | C7 | P8 | O14 | 59.7° | 60.0° |
| P9 | C7 | P8 | O15 | 175.4° | 60.0° |
| P9 | C7 | P8 | O16 | 57.7° | 179.9° |
| C7 | P9 | O11 | O12 | 116.5° | 120.0° |
| C7 | P9 | O11 | O13 | 119.7° | 120.0° |
| C7 | P9 | O12 | O13 | 118.9° | 120.0° |
| C7 | P9 | O11 | H11 | 180.0° | 180.0° |
| C7 | P9 | O12 | H12 | 180.0° | 60.1° |
| H7 | C7 | P8 | O14 | 53.3° | 60.0° |
| H7 | C7 | P8 | O15 | 62.4° | 179.9° |
| H7 | C7 | P8 | O16 | 170.8° | 60.0° |
| H7 | C7 | P9 | O11 | 85.9° | 60.0° |
| H7 | C7 | P9 | O12 | 159.8° | 60.1° |
| H7 | C7 | P9 | O13 | 38.3° | 180.0° |
| O14 | P8 | O15 | O16 | 119.8° | 120.0° |
| O14 | P8 | O16 | H16 | 65.1° | 180.0° |
| O15 | P8 | O14 | H14 | 64.9° | 60.0° |
| O15 | P8 | O16 | H16 | 55.4° | 60.0° |
| O16 | P8 | O14 | H14 | 57.7° | 180.0° |
| O11 | P9 | O12 | O13 | 125.6° | 120.0° |
| O11 | P9 | O12 | H12 | 64.6° | 60.0° |
| O12 | P9 | O11 | H11 | 63.5° | 60.0° |
| O13 | P9 | O11 | H11 | 60.3° | 60.0° |
| O13 | P9 | O12 | H12 | 61.1° | 180.0° |
