54G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C6 | doub | 1.22Å | 1.30Å | |
| C5 | C6 | sing | 1.47Å | 1.50Å | |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | O1 | sing | 1.35Å | 1.22Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O | sing | 1.36Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C7 | 120.8° | 119.8° |
| C | C1 | C2 | 121.0° | 119.9° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C7 | C1 | C2 | 118.1° | 120.3° |
| C1 | C7 | C5 | 121.8° | 119.9° |
| C1 | C7 | H2 | 119.1° | 120.1° |
| C1 | C2 | C3 | 121.4° | 120.4° |
| C1 | C2 | H1 | 119.3° | 119.7° |
| C7 | C5 | C6 | 121.2° | 120.2° |
| C7 | C5 | C4 | 118.7° | 119.6° |
| C5 | C7 | H2 | 119.1° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C3 | C2 | H1 | 119.3° | 119.8° |
| C2 | C3 | H3 | 119.9° | 119.9° |
| O2 | C6 | C5 | 115.3° | 120.0° |
| O2 | C6 | O1 | 123.4° | 120.0° |
| C6 | C5 | C4 | 120.2° | 120.2° |
| C5 | C6 | O1 | 121.4° | 120.1° |
| C5 | C4 | C3 | 119.7° | 119.7° |
| C5 | C4 | O | 122.3° | 120.1° |
| C6 | O1 | H4 | 109.5° | 117.0° |
| C3 | C4 | O | 117.9° | 120.2° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C4 | O | H5 | 109.5° | 114.1° |
| H6 | C | H7 | 109.4° | 109.5° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C7 | C2 | 176.5° | 180.0° |
| C | C1 | C7 | C5 | 175.6° | 180.0° |
| C | C1 | C2 | C3 | 174.8° | 180.0° |
| C | C1 | C2 | H1 | 5.2° | 0.2° |
| C | C1 | C7 | H2 | 4.4° | 0.3° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C7 | C5 | H2 | 180.0° | 179.7° |
| C7 | C1 | C2 | C3 | 1.7° | 0.0° |
| C1 | C7 | C5 | C6 | 178.5° | 179.7° |
| C1 | C7 | C5 | C4 | 1.2° | 0.3° |
| C7 | C1 | C2 | H1 | 178.3° | 179.8° |
| C7 | C1 | C | H6 | 91.8° | 90.0° |
| C7 | C1 | C | H7 | 148.2° | 150.0° |
| C7 | C1 | C | H8 | 28.2° | 30.0° |
| C2 | C1 | C7 | C5 | 0.9° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.4° | 0.3° |
| C2 | C1 | C7 | H2 | 179.1° | 179.7° |
| C1 | C2 | C3 | H3 | 179.6° | 179.7° |
| C2 | C1 | C | H6 | 91.8° | 90.0° |
| C2 | C1 | C | H7 | 28.2° | 30.0° |
| C2 | C1 | C | H8 | 148.2° | 150.0° |
| C7 | C5 | C6 | O2 | 4.5° | 180.0° |
| C7 | C5 | C6 | C4 | 179.6° | 180.0° |
| C7 | C5 | C6 | O1 | 174.7° | 0.1° |
| C7 | C5 | C4 | C3 | 2.4° | 0.6° |
| C7 | C5 | C4 | O | 179.2° | 180.0° |
| C2 | C3 | C4 | C5 | 1.7° | 0.6° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | O | 178.6° | 180.0° |
| O2 | C6 | C5 | O1 | 179.2° | 180.0° |
| O2 | C6 | C5 | C4 | 175.2° | 0.0° |
| O2 | C6 | O1 | H4 | 0.0° | 0.0° |
| C6 | C5 | C4 | C3 | 177.2° | 179.4° |
| C6 | C5 | C4 | O | 0.4° | 0.0° |
| C6 | C5 | C7 | H2 | 1.5° | 0.0° |
| C5 | C6 | O1 | H4 | 179.1° | 180.0° |
| C4 | C5 | C6 | O1 | 5.7° | 180.0° |
| C5 | C4 | C3 | O | 177.0° | 179.4° |
| C4 | C5 | C7 | H2 | 178.9° | 180.0° |
| C5 | C4 | C3 | H3 | 178.3° | 179.5° |
| C5 | C4 | O | H5 | 180.0° | 90.0° |
| C4 | C3 | C2 | H1 | 179.6° | 179.9° |
| C3 | C4 | O | H5 | 3.1° | 90.6° |
| O | C4 | C3 | H3 | 1.4° | 0.0° |
| H1 | C2 | C3 | H3 | 0.4° | 0.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
