4M4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.34Å | Aromatic |
| C9 | C6 | sing | 1.48Å | 1.40Å | |
| C9 | C10 | doub | 1.33Å | 1.31Å | |
| C4 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | O8 | sing | 1.36Å | 1.38Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.43Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| O8 | H7 | sing | 0.97Å | 0.95Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C5 | C4 | C3 | 122.2° | 120.2° |
| C4 | C5 | H4 | 120.2° | 120.0° |
| C5 | C4 | H5 | 118.9° | 120.0° |
| C5 | C6 | C9 | 115.9° | 120.1° |
| C5 | C6 | C7 | 120.4° | 119.8° |
| C6 | C5 | H4 | 120.2° | 120.0° |
| C6 | C9 | C10 | 126.7° | 120.0° |
| C9 | C6 | C7 | 123.7° | 120.1° |
| C6 | C9 | H8 | 116.6° | 120.0° |
| C10 | C9 | H8 | 116.6° | 120.0° |
| C9 | C10 | H9 | 120.0° | 120.1° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C4 | C3 | O8 | 123.7° | 119.9° |
| C4 | C3 | C2 | 118.3° | 120.1° |
| C3 | C4 | H5 | 118.9° | 119.9° |
| C6 | C7 | C2 | 121.0° | 119.9° |
| C6 | C7 | H6 | 119.5° | 120.0° |
| O8 | C3 | C2 | 117.8° | 120.0° |
| C3 | O8 | H7 | 109.5° | 114.0° |
| C3 | C2 | C7 | 118.2° | 120.0° |
| C3 | C2 | O1 | 118.2° | 120.0° |
| C7 | C2 | O1 | 123.4° | 120.0° |
| C2 | C7 | H6 | 119.5° | 120.1° |
| C2 | O1 | C1 | 118.0° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.4° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H9 | C10 | H10 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C9 | 177.1° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 4.2° | 0.3° |
| C5 | C4 | C3 | O8 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 6.3° | 0.3° |
| C5 | C6 | C9 | C7 | 178.6° | 179.7° |
| C5 | C6 | C9 | C10 | 178.2° | 0.0° |
| C6 | C5 | C4 | C3 | 5.4° | 0.0° |
| C5 | C6 | C7 | C2 | 4.2° | 0.3° |
| C6 | C5 | C4 | H5 | 174.7° | 180.0° |
| C5 | C6 | C7 | H6 | 175.8° | 180.0° |
| C5 | C6 | C9 | H8 | 1.8° | 179.9° |
| C6 | C9 | C10 | H8 | 180.0° | 180.0° |
| C9 | C6 | C7 | C2 | 177.3° | 180.0° |
| C9 | C6 | C5 | H4 | 2.8° | 0.0° |
| C9 | C6 | C7 | H6 | 2.7° | 0.2° |
| C6 | C9 | C10 | H9 | 180.0° | 180.0° |
| C6 | C9 | C10 | H10 | 0.0° | 0.0° |
| C10 | C9 | C6 | C7 | 3.2° | 179.8° |
| C9 | C10 | H9 | H10 | 180.0° | 180.0° |
| C4 | C3 | O8 | C2 | 173.6° | 179.7° |
| C4 | C3 | C2 | C7 | 5.9° | 0.3° |
| C4 | C3 | C2 | O1 | 178.5° | 179.7° |
| C3 | C4 | C5 | H4 | 174.7° | 179.9° |
| C4 | C3 | O8 | H7 | 180.0° | 90.3° |
| C6 | C7 | C2 | C3 | 5.1° | 0.0° |
| C6 | C7 | C2 | H6 | 180.0° | 179.8° |
| C6 | C7 | C2 | O1 | 179.6° | 180.0° |
| C7 | C6 | C5 | H4 | 175.8° | 179.8° |
| C7 | C6 | C9 | H8 | 176.8° | 0.2° |
| O8 | C3 | C2 | C7 | 179.8° | 180.0° |
| O8 | C3 | C2 | O1 | 4.6° | 0.0° |
| O8 | C3 | C4 | H5 | 0.2° | 0.0° |
| C3 | C2 | C7 | O1 | 175.3° | 180.0° |
| C3 | C2 | O1 | C1 | 178.5° | 180.0° |
| C2 | C3 | C4 | H5 | 173.8° | 179.7° |
| C3 | C2 | C7 | H6 | 174.9° | 179.8° |
| C2 | C3 | O8 | H7 | 6.4° | 90.0° |
| C7 | C2 | O1 | C1 | 6.2° | 0.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C7 | H6 | 0.4° | 0.3° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C5 | C4 | H5 | 5.3° | 0.1° |
| H8 | C9 | C10 | H9 | 0.0° | 0.0° |
| H8 | C9 | C10 | H10 | 180.0° | 179.9° |
