A1ISI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O13 | sing | 1.43Å | 1.42Å | |
| O13 | C6 | sing | 1.36Å | 1.37Å | |
| C6 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| O12 | C5 | sing | 1.35Å | 1.39Å | |
| O12 | C8 | sing | 1.34Å | 1.38Å | |
| C5 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.35Å | 1.34Å | |
| C4 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.48Å | 1.45Å | |
| C7 | C9 | sing | 1.42Å | 1.47Å | |
| C9 | O11 | doub | 1.22Å | 1.22Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O13 | C6 | 109.5° | 117.0° |
| O13 | C10 | H6 | 109.5° | 109.4° |
| O13 | C10 | H7 | 109.5° | 109.5° |
| O13 | C10 | H8 | 109.4° | 109.5° |
| O13 | C6 | C3 | 120.1° | 120.1° |
| O13 | C6 | C5 | 119.7° | 120.1° |
| C3 | C6 | C5 | 120.1° | 119.8° |
| C6 | C3 | C1 | 119.0° | 120.7° |
| C6 | C3 | H3 | 120.5° | 119.7° |
| C6 | C5 | O12 | 118.7° | 121.0° |
| C6 | C5 | C4 | 120.3° | 119.3° |
| C3 | C1 | C2 | 122.0° | 120.3° |
| C3 | C1 | H1 | 119.0° | 119.8° |
| C1 | C3 | H3 | 120.5° | 119.6° |
| C5 | O12 | C8 | 115.6° | 122.4° |
| O12 | C5 | C4 | 121.0° | 119.7° |
| O12 | C8 | C7 | 129.2° | 122.8° |
| O12 | C8 | H5 | 115.4° | 118.6° |
| C5 | C4 | C2 | 120.4° | 120.3° |
| C5 | C4 | C9 | 122.1° | 118.3° |
| C1 | C2 | C4 | 118.2° | 119.6° |
| C2 | C1 | H1 | 119.0° | 119.9° |
| C1 | C2 | H2 | 120.9° | 120.2° |
| C8 | C7 | C9 | 115.5° | 119.6° |
| C8 | C7 | H4 | 122.2° | 120.2° |
| C7 | C8 | H5 | 115.4° | 118.6° |
| C2 | C4 | C9 | 117.5° | 121.4° |
| C4 | C2 | H2 | 120.9° | 120.2° |
| C4 | C9 | C7 | 116.6° | 117.2° |
| C4 | C9 | O11 | 120.3° | 121.4° |
| C7 | C9 | O11 | 123.1° | 121.4° |
| C9 | C7 | H4 | 122.3° | 120.2° |
| H6 | C10 | H7 | 109.4° | 109.5° |
| H6 | C10 | H8 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O13 | C6 | C3 | 26.2° | 0.1° |
| C10 | O13 | C6 | C5 | 154.2° | 179.4° |
| O13 | C10 | H6 | H7 | 120.0° | 120.0° |
| O13 | C10 | H6 | H8 | 120.0° | 120.0° |
| O13 | C10 | H7 | H8 | 120.0° | 120.0° |
| O13 | C6 | C3 | C5 | 179.6° | 179.5° |
| O13 | C6 | C3 | C1 | 179.2° | 179.9° |
| O13 | C6 | C5 | O12 | 1.1° | 0.2° |
| O13 | C6 | C5 | C4 | 179.4° | 179.7° |
| O13 | C6 | C3 | H3 | 0.8° | 0.1° |
| C6 | O13 | C10 | H6 | 180.0° | 60.1° |
| C6 | O13 | C10 | H7 | 60.0° | 60.0° |
| C6 | O13 | C10 | H8 | 60.0° | 180.0° |
| C6 | C3 | C1 | H3 | 180.0° | 180.0° |
| C3 | C6 | C5 | O12 | 178.5° | 179.8° |
| C3 | C6 | C5 | C4 | 1.0° | 0.8° |
| C6 | C3 | C1 | C2 | 0.2° | 0.0° |
| C6 | C3 | C1 | H1 | 179.8° | 179.8° |
| C5 | C6 | C3 | C1 | 1.1° | 0.5° |
| C6 | C5 | O12 | C4 | 179.5° | 179.4° |
| C6 | C5 | O12 | C8 | 179.6° | 179.5° |
| C6 | C5 | C4 | C2 | 0.5° | 0.6° |
| C6 | C5 | C4 | C9 | 180.0° | 179.5° |
| C5 | C6 | C3 | H3 | 178.8° | 179.4° |
| C3 | C1 | C2 | H1 | 180.0° | 179.8° |
| C3 | C1 | C2 | C4 | 1.6° | 0.2° |
| C3 | C1 | C2 | H2 | 178.4° | 179.8° |
| C5 | O12 | C8 | C7 | 0.4° | 0.1° |
| O12 | C5 | C4 | C2 | 180.0° | 180.0° |
| O12 | C5 | C4 | C9 | 0.5° | 0.0° |
| C5 | O12 | C8 | H5 | 179.6° | 180.0° |
| C8 | O12 | C5 | C4 | 0.1° | 0.1° |
| O12 | C8 | C7 | H5 | 180.0° | 179.9° |
| O12 | C8 | C7 | C9 | 0.3° | 0.1° |
| O12 | C8 | C7 | H4 | 179.6° | 179.9° |
| C5 | C4 | C2 | C1 | 1.7° | 0.0° |
| C5 | C4 | C2 | C9 | 179.6° | 179.9° |
| C5 | C4 | C9 | C7 | 0.5° | 0.0° |
| C5 | C4 | C9 | O11 | 178.7° | 180.0° |
| C5 | C4 | C2 | H2 | 178.3° | 179.9° |
| C1 | C2 | C4 | H2 | 180.0° | 180.0° |
| C1 | C2 | C4 | C9 | 178.7° | 180.0° |
| C2 | C1 | C3 | H3 | 179.8° | 180.0° |
| C8 | C7 | C9 | C4 | 0.1° | 0.0° |
| C8 | C7 | C9 | H4 | 180.0° | 180.0° |
| C8 | C7 | C9 | O11 | 178.2° | 180.0° |
| C2 | C4 | C9 | C7 | 179.9° | 180.0° |
| C2 | C4 | C9 | O11 | 1.8° | 0.1° |
| C4 | C2 | C1 | H1 | 178.4° | 180.0° |
| C4 | C9 | C7 | O11 | 178.1° | 180.0° |
| C9 | C4 | C2 | H2 | 1.3° | 0.0° |
| C4 | C9 | C7 | H4 | 179.9° | 179.9° |
| C9 | C7 | C8 | H5 | 179.6° | 180.0° |
| O11 | C9 | C7 | H4 | 1.8° | 0.0° |
| H1 | C1 | C2 | H2 | 1.6° | 0.0° |
| H1 | C1 | C3 | H3 | 0.1° | 0.3° |
| H4 | C7 | C8 | H5 | 0.4° | 0.0° |
| H6 | C10 | H7 | H8 | 120.0° | 120.0° |
