6H6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C11 | doub | 1.21Å | 1.25Å | |
| N1 | C2 | sing | 1.35Å | 1.32Å | |
| N1 | C8 | sing | 1.39Å | 1.33Å | |
| N1 | C9 | sing | 1.47Å | 1.48Å | |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | O2 | sing | 1.34Å | 1.35Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.56Å | |
| C11 | OXT | sing | 1.34Å | 1.26Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C11 | C10 | 116.6° | 120.0° |
| O | C11 | OXT | 124.9° | 120.0° |
| C2 | N1 | C8 | 109.9° | 107.5° |
| C2 | N1 | C9 | 122.6° | 126.2° |
| N1 | C2 | O1 | 124.9° | 125.3° |
| N1 | C2 | O2 | 109.2° | 109.5° |
| C8 | N1 | C9 | 127.4° | 126.3° |
| N1 | C8 | C3 | 107.0° | 106.6° |
| N1 | C8 | C7 | 134.0° | 133.3° |
| N1 | C9 | C10 | 113.7° | 109.4° |
| N1 | C9 | H9 | 108.4° | 109.5° |
| N1 | C9 | H9A | 108.4° | 109.5° |
| O1 | C2 | O2 | 125.9° | 125.2° |
| C2 | O2 | C3 | 107.1° | 109.1° |
| O2 | C3 | C4 | 132.0° | 133.0° |
| O2 | C3 | C8 | 106.8° | 107.3° |
| C4 | C3 | C8 | 121.3° | 119.7° |
| C3 | C4 | C5 | 120.2° | 119.9° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C3 | C8 | C7 | 118.9° | 120.1° |
| C4 | C5 | C6 | 119.1° | 120.3° |
| C5 | C4 | H4 | 119.9° | 120.1° |
| C4 | C5 | H5 | 120.5° | 119.8° |
| C5 | C6 | C7 | 120.6° | 120.2° |
| C6 | C5 | H5 | 120.5° | 119.8° |
| C5 | C6 | H6 | 119.7° | 119.9° |
| C6 | C7 | C8 | 119.9° | 119.8° |
| C7 | C6 | H6 | 119.7° | 119.9° |
| C6 | C7 | H7 | 120.1° | 120.1° |
| C8 | C7 | H7 | 120.0° | 120.1° |
| C9 | C10 | C11 | 109.6° | 109.5° |
| C10 | C9 | H9 | 108.4° | 109.4° |
| C10 | C9 | H9A | 108.4° | 109.4° |
| C9 | C10 | H10 | 109.4° | 109.5° |
| C9 | C10 | H10A | 109.4° | 109.5° |
| C10 | C11 | OXT | 118.6° | 120.0° |
| C11 | C10 | H10 | 109.4° | 109.5° |
| C11 | C10 | H10A | 109.4° | 109.5° |
| C11 | OXT | HXT | 109.5° | 116.9° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C11 | C10 | C9 | 154.5° | 0.1° |
| O | C11 | C10 | OXT | 178.4° | 179.9° |
| O | C11 | C10 | H10 | 85.5° | 120.1° |
| O | C11 | C10 | H10A | 34.5° | 119.9° |
| O | C11 | OXT | HXT | 0.0° | 0.0° |
| C2 | N1 | C8 | C9 | 175.9° | 179.7° |
| N1 | C2 | O1 | O2 | 179.3° | 180.0° |
| N1 | C2 | O2 | C3 | 1.1° | 0.0° |
| C2 | N1 | C8 | C3 | 1.0° | 0.0° |
| C2 | N1 | C8 | C7 | 177.7° | 180.0° |
| C2 | N1 | C9 | C10 | 75.5° | 90.1° |
| C2 | N1 | C9 | H9 | 163.9° | 150.0° |
| C2 | N1 | C9 | H9A | 45.1° | 29.9° |
| C8 | N1 | C2 | O1 | 179.3° | 180.0° |
| C8 | N1 | C2 | O2 | 1.3° | 0.0° |
| N1 | C8 | C3 | O2 | 0.3° | 0.0° |
| N1 | C8 | C3 | C4 | 178.9° | 180.0° |
| N1 | C8 | C3 | C7 | 178.9° | 180.0° |
| N1 | C8 | C7 | C6 | 179.9° | 179.9° |
| C8 | N1 | C9 | C10 | 109.0° | 90.3° |
| N1 | C8 | C7 | H7 | 0.1° | 0.1° |
| C8 | N1 | C9 | H9 | 11.6° | 29.6° |
| C8 | N1 | C9 | H9A | 130.3° | 149.7° |
| C9 | N1 | C2 | O1 | 3.1° | 0.3° |
| C9 | N1 | C2 | O2 | 177.4° | 179.7° |
| C9 | N1 | C8 | C3 | 176.9° | 179.7° |
| C9 | N1 | C8 | C7 | 1.8° | 0.3° |
| N1 | C9 | C10 | H9 | 120.6° | 120.0° |
| N1 | C9 | C10 | H9A | 120.7° | 120.0° |
| N1 | C9 | C10 | C11 | 138.5° | 180.0° |
| N1 | C9 | H9 | H9A | 118.1° | 120.1° |
| N1 | C9 | C10 | H10 | 101.5° | 60.0° |
| N1 | C9 | C10 | H10A | 18.4° | 60.0° |
| O1 | C2 | O2 | C3 | 179.5° | 180.0° |
| C2 | O2 | C3 | C4 | 179.6° | 180.0° |
| C2 | O2 | C3 | C8 | 0.5° | 0.0° |
| O2 | C3 | C4 | C8 | 179.0° | 179.9° |
| O2 | C3 | C4 | C5 | 179.4° | 180.0° |
| O2 | C3 | C8 | C7 | 178.7° | 180.0° |
| O2 | C3 | C4 | H4 | 0.6° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C8 | C7 | 2.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C8 | C3 | C4 | C5 | 1.6° | 0.0° |
| C3 | C8 | C7 | C6 | 1.3° | 0.0° |
| C8 | C3 | C4 | H4 | 178.3° | 179.9° |
| C3 | C8 | C7 | H7 | 178.7° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.1° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C6 | C5 | C4 | H4 | 179.7° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C7 | C6 | C5 | H5 | 179.5° | 180.0° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 120.0° | 120.0° |
| C9 | C10 | C11 | OXT | 23.9° | 180.0° |
| C10 | C9 | H9 | H9A | 118.0° | 120.0° |
| C9 | C10 | H10 | H10A | 119.9° | 120.0° |
| C11 | C10 | C9 | H9 | 17.8° | 60.0° |
| C11 | C10 | C9 | H9A | 100.9° | 60.0° |
| C11 | C10 | H10 | H10A | 119.9° | 120.0° |
| C10 | C11 | OXT | HXT | 178.3° | 179.9° |
| OXT | C11 | C10 | H10 | 96.1° | 60.0° |
| OXT | C11 | C10 | H10A | 143.9° | 60.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.1° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.1° |
| H9 | C9 | C10 | H10 | 137.9° | 180.0° |
| H9 | C9 | C10 | H10A | 102.2° | 60.0° |
| H9A | C9 | C10 | H10 | 19.2° | 60.0° |
| H9A | C9 | C10 | H10A | 139.1° | 180.0° |
