6M4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O1 | sing | 1.44Å | 1.43Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | B1 | sing | 1.38Å | 1.47Å | |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| B1 | C1 | sing | 1.56Å | 1.62Å | |
| B1 | O3 | sing | 1.37Å | 1.43Å | |
| B1 | O2 | sing | 1.37Å | 1.43Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | C6 | 101.4° | 106.5° |
| C7 | O1 | B1 | 117.2° | 106.0° |
| O1 | C7 | H5 | 111.4° | 110.1° |
| O1 | C7 | H6 | 111.4° | 110.1° |
| C7 | C6 | C5 | 126.5° | 133.6° |
| C7 | C6 | C1 | 112.3° | 106.3° |
| C6 | C7 | H5 | 111.5° | 110.1° |
| C6 | C7 | H6 | 111.5° | 110.0° |
| C6 | C5 | C4 | 118.5° | 119.8° |
| C5 | C6 | C1 | 121.2° | 120.1° |
| C6 | C5 | H1 | 120.7° | 120.1° |
| C5 | C4 | C3 | 121.1° | 120.1° |
| C4 | C5 | H1 | 120.8° | 120.1° |
| C5 | C4 | H2 | 119.4° | 119.9° |
| O1 | B1 | C1 | 97.2° | 105.9° |
| O1 | B1 | O3 | 110.8° | 110.1° |
| O1 | B1 | O2 | 111.7° | 110.1° |
| C6 | C1 | B1 | 108.5° | 106.3° |
| C6 | C1 | C2 | 119.6° | 120.1° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C3 | C4 | H2 | 119.4° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C1 | B1 | O3 | 119.1° | 110.1° |
| C1 | B1 | O2 | 110.6° | 110.2° |
| B1 | C1 | C2 | 131.9° | 133.6° |
| O3 | B1 | O2 | 107.3° | 110.3° |
| B1 | O3 | H7 | 109.5° | 114.0° |
| B1 | O2 | H8 | 109.5° | 114.0° |
| C1 | C2 | C3 | 119.3° | 119.8° |
| C1 | C2 | H4 | 120.3° | 120.1° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C3 | C2 | H4 | 120.3° | 120.1° |
| H5 | C7 | H6 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C6 | H5 | 118.6° | 119.3° |
| O1 | C7 | C6 | H6 | 118.7° | 119.3° |
| O1 | C7 | C6 | C5 | 169.8° | 162.3° |
| O1 | C7 | C6 | C1 | 10.4° | 17.8° |
| C7 | O1 | B1 | C1 | 18.7° | 29.1° |
| C7 | O1 | B1 | O3 | 143.6° | 148.0° |
| C7 | O1 | B1 | O2 | 96.9° | 90.1° |
| O1 | C7 | H5 | H6 | 123.7° | 121.5° |
| C7 | C6 | C5 | C1 | 179.7° | 179.9° |
| C7 | C6 | C5 | C4 | 179.9° | 179.8° |
| C6 | C7 | O1 | B1 | 19.2° | 29.7° |
| C7 | C6 | C1 | B1 | 0.3° | 0.2° |
| C7 | C6 | C1 | C2 | 179.9° | 179.8° |
| C7 | C6 | C5 | H1 | 0.1° | 0.4° |
| C6 | C7 | H5 | H6 | 123.8° | 121.4° |
| C6 | C5 | C4 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | B1 | 179.5° | 179.8° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C6 | C5 | C4 | H2 | 179.9° | 179.9° |
| C5 | C6 | C7 | H5 | 71.5° | 43.0° |
| C5 | C6 | C7 | H6 | 51.2° | 78.4° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| O1 | B1 | C1 | C6 | 10.4° | 18.1° |
| O1 | B1 | C1 | O3 | 118.7° | 119.0° |
| O1 | B1 | C1 | O2 | 116.5° | 119.1° |
| O1 | B1 | O3 | O2 | 122.2° | 121.8° |
| O1 | B1 | C1 | C2 | 170.0° | 161.9° |
| B1 | O1 | C7 | H5 | 99.5° | 148.9° |
| B1 | O1 | C7 | H6 | 137.9° | 89.6° |
| O1 | B1 | O3 | H7 | 180.0° | 61.5° |
| O1 | B1 | O2 | H8 | 180.0° | 61.5° |
| C6 | C1 | B1 | C2 | 179.5° | 179.9° |
| C6 | C1 | B1 | O3 | 129.1° | 137.0° |
| C6 | C1 | B1 | O2 | 106.0° | 101.1° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | H1 | 179.9° | 179.6° |
| C6 | C1 | C2 | H4 | 179.9° | 179.9° |
| C1 | C6 | C7 | H5 | 108.3° | 137.0° |
| C1 | C6 | C7 | H6 | 129.1° | 101.5° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 179.9° | 179.7° |
| C4 | C3 | C2 | H4 | 179.9° | 180.0° |
| C1 | B1 | O3 | O2 | 126.4° | 121.8° |
| B1 | C1 | C2 | C3 | 179.4° | 179.8° |
| B1 | C1 | C2 | H4 | 0.6° | 0.2° |
| C1 | B1 | O3 | H7 | 68.6° | 177.9° |
| C1 | B1 | O2 | H8 | 72.9° | 178.0° |
| O3 | B1 | C1 | C2 | 51.4° | 42.9° |
| O3 | B1 | O2 | H8 | 58.4° | 60.3° |
| O2 | B1 | C1 | C2 | 73.5° | 79.0° |
| O2 | B1 | O3 | H7 | 57.9° | 60.2° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| H1 | C5 | C4 | H2 | 0.1° | 0.3° |
| H2 | C4 | C3 | H3 | 0.1° | 0.0° |
| H3 | C3 | C2 | H4 | 0.0° | 0.0° |
