6X6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | doub | 1.21Å | 1.37Å | |
| C11 | C07 | sing | 1.47Å | 1.59Å | |
| C08 | C07 | doub | 1.40Å | 1.37Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.35Å | Aromatic |
| C07 | C04 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C04 | O05 | sing | 1.36Å | 1.47Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| O05 | C06 | sing | 1.43Å | 1.29Å | |
| C10 | C03 | sing | 1.38Å | 1.34Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.46Å | |
| O02 | C01 | sing | 1.43Å | 1.43Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | O1 | sing | 1.35Å | 1.44Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | C07 | 120.4° | 120.1° |
| O12 | C11 | O1 | 120.4° | 119.9° |
| C11 | C07 | C08 | 120.2° | 120.2° |
| C11 | C07 | C04 | 119.9° | 120.1° |
| C07 | C11 | O1 | 119.1° | 120.0° |
| C07 | C08 | C09 | 120.1° | 120.0° |
| C08 | C07 | C04 | 119.9° | 119.6° |
| C07 | C08 | H7 | 119.9° | 119.9° |
| C08 | C09 | C10 | 120.0° | 120.3° |
| C09 | C08 | H7 | 119.9° | 120.0° |
| C08 | C09 | H8 | 120.0° | 119.8° |
| C07 | C04 | O05 | 118.8° | 120.2° |
| C07 | C04 | C03 | 119.9° | 119.6° |
| C09 | C10 | C03 | 120.5° | 120.3° |
| C10 | C09 | H8 | 120.0° | 119.8° |
| C09 | C10 | H9 | 119.8° | 119.8° |
| O05 | C04 | C03 | 121.3° | 120.2° |
| C04 | O05 | C06 | 115.7° | 117.0° |
| C04 | C03 | C10 | 119.6° | 120.0° |
| C04 | C03 | O02 | 121.1° | 120.0° |
| O05 | C06 | H4 | 109.5° | 109.5° |
| O05 | C06 | H5 | 109.5° | 109.4° |
| O05 | C06 | H6 | 109.5° | 109.5° |
| C10 | C03 | O02 | 119.3° | 120.0° |
| C03 | C10 | H9 | 119.7° | 119.8° |
| C03 | O02 | C01 | 115.1° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H4 | C06 | H5 | 109.5° | 109.5° |
| H4 | C06 | H6 | 109.5° | 109.5° |
| H5 | C06 | H6 | 109.5° | 109.5° |
| C11 | O1 | H10 | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C07 | O1 | 178.0° | 180.0° |
| O12 | C11 | C07 | C08 | 0.1° | 180.0° |
| O12 | C11 | C07 | C04 | 179.8° | 0.0° |
| O12 | C11 | O1 | H10 | 0.0° | 0.0° |
| C11 | C07 | C08 | C04 | 179.9° | 180.0° |
| C11 | C07 | C08 | C09 | 180.0° | 179.9° |
| C11 | C07 | C04 | O05 | 0.6° | 0.1° |
| C11 | C07 | C04 | C03 | 179.8° | 180.0° |
| C11 | C07 | C08 | H7 | 0.0° | 0.0° |
| C07 | C11 | O1 | H10 | 178.0° | 180.0° |
| C07 | C08 | C09 | H7 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.1° | 0.3° |
| C08 | C07 | C04 | O05 | 179.5° | 180.0° |
| C08 | C07 | C04 | C03 | 0.3° | 0.0° |
| C07 | C08 | C09 | H8 | 179.9° | 180.0° |
| C08 | C07 | C11 | O1 | 178.1° | 0.0° |
| C09 | C08 | C07 | C04 | 0.0° | 0.0° |
| C08 | C09 | C10 | H8 | 180.0° | 179.7° |
| C08 | C09 | C10 | C03 | 0.0° | 0.6° |
| C08 | C09 | C10 | H9 | 180.0° | 180.0° |
| C07 | C04 | O05 | C03 | 179.2° | 179.9° |
| C07 | C04 | O05 | C06 | 107.8° | 89.9° |
| C07 | C04 | C03 | C10 | 0.3° | 0.2° |
| C07 | C04 | C03 | O02 | 179.9° | 180.0° |
| C04 | C07 | C08 | H7 | 179.9° | 179.9° |
| C04 | C07 | C11 | O1 | 1.8° | 180.0° |
| C09 | C10 | C03 | C04 | 0.2° | 0.6° |
| C09 | C10 | C03 | H9 | 180.0° | 179.4° |
| C09 | C10 | C03 | O02 | 180.0° | 179.7° |
| C10 | C09 | C08 | H7 | 179.9° | 179.7° |
| O05 | C04 | C03 | C10 | 179.5° | 179.7° |
| O05 | C04 | C03 | O02 | 0.7° | 0.0° |
| C04 | O05 | C06 | H4 | 180.0° | 180.0° |
| C04 | O05 | C06 | H5 | 60.0° | 60.1° |
| C04 | O05 | C06 | H6 | 60.0° | 60.0° |
| C03 | C04 | O05 | C06 | 73.0° | 90.0° |
| C04 | C03 | C10 | O02 | 179.8° | 179.7° |
| C04 | C03 | O02 | C01 | 154.2° | 180.0° |
| C04 | C03 | C10 | H9 | 179.8° | 180.0° |
| O05 | C06 | H4 | H5 | 120.0° | 119.9° |
| O05 | C06 | H4 | H6 | 120.0° | 120.0° |
| O05 | C06 | H5 | H6 | 120.0° | 120.0° |
| C10 | C03 | O02 | C01 | 25.6° | 0.3° |
| C03 | C10 | C09 | H8 | 180.0° | 179.7° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| O02 | C03 | C10 | H9 | 0.0° | 0.3° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 119.9° | 120.0° |
| H4 | C06 | H5 | H6 | 120.0° | 120.0° |
| H7 | C08 | C09 | H8 | 0.1° | 0.0° |
| H8 | C09 | C10 | H9 | 0.0° | 0.3° |
