791
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C12 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | sing | 1.51Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C13 | O16 | sing | 1.34Å | 1.28Å | |
| C13 | O17 | doub | 1.21Å | 1.16Å | |
| C14 | O18 | sing | 1.34Å | 1.34Å | |
| C14 | O19 | doub | 1.21Å | 1.12Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.6° | 120.0° |
| C2 | C1 | H1 | 120.1° | 119.9° |
| C1 | C2 | C3 | 121.8° | 120.0° |
| C1 | C2 | H2 | 118.6° | 120.0° |
| C6 | C1 | H1 | 119.3° | 120.0° |
| C1 | C6 | C5 | 116.6° | 120.0° |
| C1 | C6 | H6 | 122.1° | 120.0° |
| C3 | C2 | H2 | 119.5° | 120.0° |
| C2 | C3 | C4 | 117.5° | 120.0° |
| C2 | C3 | H3 | 122.1° | 120.0° |
| C4 | C3 | H3 | 120.4° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.0° |
| C3 | C4 | C12 | 124.1° | 120.0° |
| C5 | C4 | C12 | 116.9° | 120.0° |
| C4 | C5 | C6 | 124.4° | 120.0° |
| C4 | C5 | H5 | 118.6° | 120.0° |
| C4 | C12 | C13 | 116.2° | 109.4° |
| C4 | C12 | C14 | 122.0° | 109.5° |
| C4 | C12 | H12 | 95.7° | 109.5° |
| C6 | C5 | H5 | 117.0° | 120.0° |
| C5 | C6 | H6 | 121.3° | 120.0° |
| C13 | C12 | C14 | 119.1° | 109.5° |
| C13 | C12 | H12 | 104.4° | 109.5° |
| C12 | C13 | O16 | 112.0° | 120.0° |
| C12 | C13 | O17 | 120.2° | 120.0° |
| C14 | C12 | H12 | 86.9° | 109.4° |
| C12 | C14 | O18 | 121.1° | 120.0° |
| C12 | C14 | O19 | 111.8° | 120.0° |
| O16 | C13 | O17 | 127.1° | 120.0° |
| C13 | O16 | H16 | 112.1° | 120.0° |
| O18 | C14 | O19 | 126.7° | 120.0° |
| C14 | O18 | H18 | 121.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C1 | C2 | C3 | H3 | 178.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.2° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 1.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.8° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.2° | 180.0° |
| H1 | C1 | C2 | C3 | 178.9° | 180.0° |
| H1 | C1 | C2 | H2 | 1.1° | 0.1° |
| H1 | C1 | C6 | C5 | 179.9° | 179.8° |
| H1 | C1 | C6 | H6 | 0.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.3° |
| C2 | C3 | C4 | C12 | 177.8° | 180.0° |
| H2 | C2 | C3 | C4 | 178.8° | 179.9° |
| H2 | C2 | C3 | H3 | 1.2° | 0.1° |
| C3 | C4 | C5 | C12 | 177.5° | 179.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.5° |
| C3 | C4 | C5 | H5 | 179.4° | 179.9° |
| C3 | C4 | C12 | C13 | 127.6° | 120.0° |
| C3 | C4 | C12 | C14 | 71.3° | 120.0° |
| C3 | C4 | C12 | H12 | 18.5° | 0.0° |
| H3 | C3 | C4 | C5 | 179.6° | 179.7° |
| H3 | C3 | C4 | C12 | 2.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | H6 | 179.2° | 179.7° |
| C5 | C4 | C12 | C13 | 55.0° | 60.3° |
| C5 | C4 | C12 | C14 | 106.1° | 59.7° |
| C5 | C4 | C12 | H12 | 164.1° | 179.7° |
| C12 | C4 | C5 | C6 | 176.9° | 179.8° |
| C12 | C4 | C5 | H5 | 3.0° | 0.2° |
| C4 | C12 | C13 | C14 | 161.6° | 120.0° |
| C4 | C12 | C13 | H12 | 103.9° | 120.0° |
| C4 | C12 | C14 | H12 | 94.8° | 120.0° |
| C4 | C12 | C13 | O16 | 138.6° | 180.0° |
| C4 | C12 | C13 | O17 | 50.3° | 0.0° |
| C4 | C12 | C14 | O18 | 140.1° | 60.0° |
| C4 | C12 | C14 | O19 | 46.9° | 120.0° |
| H5 | C5 | C6 | H6 | 0.7° | 0.2° |
| C13 | C12 | C14 | H12 | 104.7° | 120.0° |
| C12 | C13 | O16 | O17 | 170.3° | 180.0° |
| C13 | C12 | C14 | O18 | 59.3° | 180.0° |
| C13 | C12 | C14 | O19 | 113.6° | 0.0° |
| C12 | C13 | O16 | H16 | 179.9° | 180.0° |
| C14 | C12 | C13 | O16 | 23.1° | 60.0° |
| C14 | C12 | C13 | O17 | 148.0° | 120.0° |
| C12 | C14 | O18 | O19 | 171.9° | 179.9° |
| C12 | C14 | O18 | H18 | 180.0° | 180.0° |
| H12 | C12 | C13 | O16 | 117.6° | 60.0° |
| H12 | C12 | C13 | O17 | 53.5° | 120.0° |
| H12 | C12 | C14 | O18 | 45.4° | 60.0° |
| H12 | C12 | C14 | O19 | 141.6° | 120.0° |
| O17 | C13 | O16 | H16 | 9.7° | 0.0° |
| O19 | C14 | O18 | H18 | 8.1° | 0.0° |
