6M9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | B1 | sing | 1.57Å | 1.59Å | |
| C7 | O1 | sing | 1.43Å | 1.48Å | |
| B1 | O1 | sing | 1.42Å | 1.56Å | |
| B1 | O2 | sing | 1.42Å | 1.34Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 121.1° | 120.4° |
| C4 | C5 | C6 | 118.9° | 120.0° |
| C5 | C4 | H3 | 119.4° | 119.8° |
| C4 | C5 | H4 | 120.6° | 120.0° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C4 | C3 | H2 | 119.8° | 120.0° |
| C3 | C4 | H3 | 119.4° | 119.8° |
| C5 | C6 | C1 | 121.5° | 119.7° |
| C5 | C6 | C7 | 127.9° | 132.4° |
| C6 | C5 | H4 | 120.5° | 120.0° |
| C3 | C2 | C1 | 119.2° | 119.7° |
| C3 | C2 | H1 | 120.4° | 120.1° |
| C2 | C3 | H2 | 119.8° | 119.9° |
| C1 | C6 | C7 | 110.7° | 107.9° |
| C6 | C1 | C2 | 118.9° | 120.1° |
| C6 | C1 | B1 | 106.0° | 106.9° |
| C6 | C7 | O1 | 111.4° | 109.3° |
| C6 | C7 | H5 | 109.0° | 109.5° |
| C6 | C7 | H7 | 109.0° | 109.5° |
| C2 | C1 | B1 | 135.1° | 133.0° |
| C1 | C2 | H1 | 120.4° | 120.2° |
| C1 | B1 | O1 | 108.7° | 107.0° |
| C1 | B1 | O2 | 131.2° | 126.5° |
| C7 | O1 | B1 | 103.2° | 108.8° |
| O1 | C7 | H5 | 109.0° | 109.5° |
| O1 | C7 | H7 | 109.0° | 109.5° |
| O1 | B1 | O2 | 120.1° | 126.5° |
| B1 | O2 | H6 | 109.5° | 114.0° |
| H5 | C7 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.7° |
| C4 | C5 | C6 | C7 | 179.6° | 179.9° |
| C5 | C4 | C3 | H2 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.6° | 0.1° |
| C4 | C3 | C2 | H1 | 178.4° | 180.0° |
| C3 | C4 | C5 | H4 | 179.4° | 180.0° |
| C5 | C6 | C1 | C7 | 179.6° | 179.5° |
| C5 | C6 | C1 | C2 | 1.4° | 0.6° |
| C5 | C6 | C1 | B1 | 179.5° | 179.6° |
| C5 | C6 | C7 | O1 | 178.6° | 180.0° |
| C6 | C5 | C4 | H3 | 179.4° | 180.0° |
| C5 | C6 | C7 | H5 | 61.1° | 60.0° |
| C5 | C6 | C7 | H7 | 58.3° | 60.0° |
| C3 | C2 | C1 | C6 | 2.2° | 0.2° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | B1 | 179.5° | 180.0° |
| C2 | C3 | C4 | H3 | 179.8° | 179.7° |
| C6 | C1 | C2 | B1 | 177.4° | 179.8° |
| C1 | C6 | C7 | O1 | 1.8° | 0.6° |
| C6 | C1 | B1 | O1 | 0.3° | 0.5° |
| C6 | C1 | B1 | O2 | 177.8° | 179.7° |
| C6 | C1 | C2 | H1 | 177.8° | 179.7° |
| C1 | C6 | C5 | H4 | 180.0° | 179.7° |
| C1 | C6 | C7 | H5 | 118.5° | 119.4° |
| C1 | C6 | C7 | H7 | 122.1° | 120.6° |
| C7 | C6 | C1 | C2 | 178.9° | 179.9° |
| C7 | C6 | C1 | B1 | 0.9° | 0.0° |
| C6 | C7 | O1 | H5 | 120.3° | 120.0° |
| C6 | C7 | O1 | H7 | 120.3° | 120.0° |
| C6 | C7 | O1 | B1 | 1.8° | 0.9° |
| C7 | C6 | C5 | H4 | 0.4° | 0.3° |
| C6 | C7 | H5 | H7 | 119.1° | 120.0° |
| C2 | C1 | B1 | O1 | 177.3° | 179.3° |
| C2 | C1 | B1 | O2 | 0.2° | 0.1° |
| C1 | C2 | C3 | H2 | 178.4° | 180.0° |
| C1 | B1 | O1 | C7 | 1.3° | 0.8° |
| C1 | B1 | O1 | O2 | 177.8° | 179.2° |
| B1 | C1 | C2 | H1 | 0.4° | 0.1° |
| C1 | B1 | O2 | H6 | 177.3° | 180.0° |
| C7 | O1 | B1 | O2 | 179.1° | 179.9° |
| O1 | C7 | H5 | H7 | 119.1° | 120.1° |
| B1 | O1 | C7 | H5 | 118.5° | 119.1° |
| O1 | B1 | O2 | H6 | 0.0° | 0.9° |
| B1 | O1 | C7 | H7 | 122.1° | 120.9° |
| H1 | C2 | C3 | H2 | 1.6° | 0.1° |
| H2 | C3 | C4 | H3 | 0.2° | 0.2° |
| H3 | C4 | C5 | H4 | 0.6° | 0.3° |
