A1J28
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| O1 | C4 | sing | 1.43Å | 1.38Å | |
| O1 | C5 | sing | 1.35Å | 1.30Å | |
| C6 | C5 | sing | 1.46Å | 1.51Å | |
| C6 | C7 | doub | 1.35Å | 1.46Å | |
| C5 | O2 | doub | 1.22Å | 1.24Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.39Å | |
| C8 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.1° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.4° | 109.5° |
| C1 | C2 | H10 | 109.3° | 109.5° |
| C1 | C2 | H11 | 109.3° | 109.5° |
| C2 | C3 | C4 | 109.1° | 109.5° |
| C3 | C2 | H10 | 109.3° | 109.4° |
| C3 | C2 | H11 | 109.3° | 109.5° |
| C2 | C3 | H12 | 109.6° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.4° |
| C3 | C4 | O1 | 106.9° | 109.5° |
| C3 | C4 | H1 | 110.1° | 109.5° |
| C3 | C4 | H2 | 110.1° | 109.5° |
| C4 | C3 | H12 | 109.6° | 109.5° |
| C4 | C3 | H13 | 109.6° | 109.5° |
| C9 | C10 | C11 | 122.1° | 120.1° |
| C10 | C9 | C8 | 119.8° | 119.8° |
| C9 | C10 | H5 | 119.0° | 120.0° |
| C10 | C9 | H14 | 120.1° | 120.1° |
| C10 | C11 | C12 | 118.9° | 120.4° |
| C11 | C10 | H5 | 118.9° | 119.9° |
| C10 | C11 | H15 | 120.6° | 119.8° |
| C9 | C8 | C7 | 122.5° | 120.2° |
| C9 | C8 | C13 | 118.0° | 119.7° |
| C8 | C9 | H14 | 120.1° | 120.1° |
| C4 | O1 | C5 | 115.6° | 117.0° |
| O1 | C4 | H1 | 110.1° | 109.4° |
| O1 | C4 | H2 | 110.1° | 109.5° |
| O1 | C5 | C6 | 112.8° | 120.0° |
| O1 | C5 | O2 | 123.8° | 119.9° |
| C5 | C6 | C7 | 118.7° | 120.0° |
| C6 | C5 | O2 | 123.3° | 120.1° |
| C5 | C6 | H3 | 120.6° | 120.0° |
| C6 | C7 | C8 | 122.6° | 120.0° |
| C7 | C6 | H3 | 120.7° | 120.0° |
| C6 | C7 | H4 | 118.7° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.2° |
| C12 | C11 | H15 | 120.6° | 119.9° |
| C11 | C12 | H16 | 120.0° | 119.9° |
| C7 | C8 | C13 | 119.4° | 120.2° |
| C8 | C7 | H4 | 118.7° | 120.0° |
| C8 | C13 | C12 | 121.1° | 119.8° |
| C8 | C13 | H6 | 119.4° | 120.1° |
| C12 | C13 | H6 | 119.5° | 120.1° |
| C13 | C12 | H16 | 120.0° | 119.9° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H10 | C2 | H11 | 109.5° | 109.4° |
| H12 | C3 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H10 | 120.1° | 120.0° |
| C1 | C2 | C3 | H11 | 120.1° | 120.1° |
| C1 | C2 | C3 | C4 | 173.6° | 180.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.1° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | H10 | H11 | 119.7° | 120.0° |
| C1 | C2 | C3 | H12 | 53.6° | 60.0° |
| C1 | C2 | C3 | H13 | 66.5° | 60.0° |
| C2 | C3 | C4 | H12 | 119.9° | 120.0° |
| C2 | C3 | C4 | H13 | 119.9° | 119.9° |
| C2 | C3 | C4 | O1 | 74.5° | 180.0° |
| C2 | C3 | C4 | H1 | 165.9° | 60.0° |
| C2 | C3 | C4 | H2 | 45.2° | 60.0° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C3 | C2 | C1 | H8 | 60.0° | 60.0° |
| C3 | C2 | C1 | H9 | 60.0° | 60.0° |
| C3 | C2 | H10 | H11 | 119.7° | 120.0° |
| C2 | C3 | H12 | H13 | 120.1° | 120.0° |
| C3 | C4 | O1 | H1 | 119.6° | 120.0° |
| C3 | C4 | O1 | H2 | 119.6° | 120.0° |
| C3 | C4 | O1 | C5 | 156.6° | 180.0° |
| C3 | C4 | H1 | H2 | 121.1° | 120.0° |
| C4 | C3 | C2 | H10 | 66.3° | 60.0° |
| C4 | C3 | C2 | H11 | 53.5° | 59.9° |
| C4 | C3 | H12 | H13 | 120.2° | 120.0° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | H14 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.1° | 0.2° |
| C10 | C9 | C8 | C7 | 179.3° | 180.0° |
| C10 | C9 | C8 | C13 | 0.1° | 0.2° |
| C9 | C10 | C11 | H15 | 178.9° | 180.0° |
| C11 | C10 | C9 | C8 | 1.6° | 0.0° |
| C10 | C11 | C12 | H15 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 1.0° | 0.2° |
| C11 | C10 | C9 | H14 | 178.4° | 179.9° |
| C10 | C11 | C12 | H16 | 179.0° | 180.0° |
| C9 | C8 | C7 | C6 | 11.0° | 0.2° |
| C9 | C8 | C7 | C13 | 179.4° | 179.8° |
| C9 | C8 | C13 | C12 | 1.9° | 0.2° |
| C9 | C8 | C7 | H4 | 169.0° | 179.7° |
| C8 | C9 | C10 | H5 | 178.4° | 180.0° |
| C9 | C8 | C13 | H6 | 178.0° | 179.8° |
| C4 | O1 | C5 | C6 | 177.5° | 180.0° |
| C4 | O1 | C5 | O2 | 1.9° | 0.0° |
| O1 | C4 | H1 | H2 | 121.2° | 120.0° |
| O1 | C4 | C3 | H12 | 45.5° | 60.0° |
| O1 | C4 | C3 | H13 | 165.6° | 60.1° |
| O1 | C5 | C6 | O2 | 179.4° | 180.0° |
| O1 | C5 | C6 | C7 | 169.2° | 180.0° |
| C5 | O1 | C4 | H1 | 83.8° | 60.0° |
| C5 | O1 | C4 | H2 | 37.0° | 60.0° |
| O1 | C5 | C6 | H3 | 10.8° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 173.4° | 180.0° |
| C5 | C6 | C7 | H4 | 6.6° | 0.0° |
| C7 | C6 | C5 | O2 | 11.4° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C13 | 168.4° | 180.0° |
| O2 | C5 | C6 | H3 | 168.6° | 180.0° |
| C11 | C12 | C13 | C8 | 2.5° | 0.0° |
| C11 | C12 | C13 | H16 | 180.0° | 179.8° |
| C12 | C11 | C10 | H5 | 178.9° | 179.7° |
| C11 | C12 | C13 | H6 | 177.5° | 180.0° |
| C7 | C8 | C13 | C12 | 178.6° | 180.0° |
| C8 | C7 | C6 | H3 | 6.6° | 0.0° |
| C7 | C8 | C13 | H6 | 1.4° | 0.0° |
| C7 | C8 | C9 | H14 | 0.7° | 0.1° |
| C8 | C13 | C12 | H6 | 180.0° | 180.0° |
| C13 | C8 | C7 | H4 | 11.6° | 0.0° |
| C13 | C8 | C9 | H14 | 179.9° | 179.7° |
| C8 | C13 | C12 | H16 | 177.5° | 179.8° |
| C13 | C12 | C11 | H15 | 179.0° | 180.0° |
| H1 | C4 | C3 | H12 | 74.1° | 60.0° |
| H1 | C4 | C3 | H13 | 46.0° | 180.0° |
| H2 | C4 | C3 | H12 | 165.1° | 180.0° |
| H2 | C4 | C3 | H13 | 74.8° | 59.9° |
| H3 | C6 | C7 | H4 | 173.4° | 180.0° |
| H5 | C10 | C9 | H14 | 1.6° | 0.0° |
| H5 | C10 | C11 | H15 | 1.1° | 0.0° |
| H6 | C13 | C12 | H16 | 2.5° | 0.2° |
| H7 | C1 | H8 | H9 | 120.0° | 119.9° |
| H7 | C1 | C2 | H10 | 59.9° | 60.0° |
| H7 | C1 | C2 | H11 | 59.9° | 60.0° |
| H8 | C1 | C2 | H10 | 60.1° | 60.0° |
| H8 | C1 | C2 | H11 | 179.9° | 180.0° |
| H9 | C1 | C2 | H10 | 179.9° | 180.0° |
| H9 | C1 | C2 | H11 | 60.1° | 60.0° |
| H10 | C2 | C3 | H12 | 173.7° | 60.0° |
| H10 | C2 | C3 | H13 | 53.6° | 180.0° |
| H11 | C2 | C3 | H12 | 66.5° | 180.0° |
| H11 | C2 | C3 | H13 | 173.4° | 60.0° |
| H15 | C11 | C12 | H16 | 0.9° | 0.3° |
