I1E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.51Å | |
| C7 | O7 | doub | 1.21Å | 1.22Å | |
| C8 | C7 | sing | 1.51Å | 1.48Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C2 | C1 | C6 | 120.2° | 119.8° |
| C2 | C1 | H1 | 119.9° | 120.1° |
| C1 | C2 | H2 | 120.1° | 119.9° |
| C2 | C3 | C4 | 120.4° | 120.4° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | H3 | 119.8° | 119.8° |
| C3 | C4 | C5 | 119.7° | 120.2° |
| C4 | C3 | H3 | 119.8° | 119.9° |
| C3 | C4 | H4 | 120.2° | 119.9° |
| C4 | C5 | C6 | 120.4° | 119.8° |
| C5 | C4 | H4 | 120.2° | 119.9° |
| C4 | C5 | H5 | 119.8° | 120.1° |
| C5 | C6 | C1 | 119.4° | 119.7° |
| C5 | C6 | C7 | 121.7° | 120.2° |
| C6 | C5 | H5 | 119.8° | 120.1° |
| C1 | C6 | C7 | 118.9° | 120.2° |
| C6 | C1 | H1 | 119.9° | 120.1° |
| C6 | C7 | O7 | 119.4° | 120.0° |
| C6 | C7 | C8 | 121.7° | 120.0° |
| O7 | C7 | C8 | 118.9° | 120.0° |
| C7 | C8 | C9 | 119.1° | 109.5° |
| C7 | C8 | H8 | 106.4° | 109.5° |
| C7 | C8 | H7 | 106.4° | 109.5° |
| C9 | C8 | H8 | 106.4° | 109.5° |
| C9 | C8 | H7 | 106.4° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H9A | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.4° |
| H8 | C8 | H7 | 112.3° | 109.4° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.4° | 109.4° |
| H9A | C9 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.6° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C7 | 179.5° | 180.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.3° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.6° | 0.6° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C5 | C6 | C1 | C7 | 179.2° | 179.4° |
| C5 | C6 | C7 | O7 | 115.3° | 0.0° |
| C5 | C6 | C7 | C8 | 66.3° | 180.0° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C6 | C5 | C4 | H4 | 179.7° | 179.7° |
| C1 | C6 | C7 | O7 | 63.9° | 179.4° |
| C1 | C6 | C7 | C8 | 114.5° | 0.6° |
| C6 | C1 | C2 | H2 | 179.7° | 179.7° |
| C1 | C6 | C5 | H5 | 179.5° | 179.7° |
| C6 | C7 | O7 | C8 | 178.5° | 179.9° |
| C6 | C7 | C8 | C9 | 171.8° | 180.0° |
| C7 | C6 | C1 | H1 | 0.5° | 0.2° |
| C7 | C6 | C5 | H5 | 0.3° | 0.2° |
| C6 | C7 | C8 | H8 | 68.2° | 60.0° |
| C6 | C7 | C8 | H7 | 51.8° | 60.0° |
| O7 | C7 | C8 | C9 | 6.6° | 0.0° |
| O7 | C7 | C8 | H8 | 113.4° | 120.1° |
| O7 | C7 | C8 | H7 | 126.7° | 120.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | H7 | 116.0° | 120.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9A | 60.0° | 60.0° |
| C7 | C8 | C9 | H10 | 60.0° | 60.0° |
| C9 | C8 | H8 | H7 | 116.0° | 120.0° |
| C8 | C9 | H9 | H9A | 120.0° | 120.1° |
| C8 | C9 | H9 | H10 | 120.0° | 119.9° |
| C8 | C9 | H9A | H10 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.3° | 0.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 60.0° | 59.9° |
| H8 | C8 | C9 | H9A | 180.0° | 180.0° |
| H8 | C8 | C9 | H10 | 60.0° | 60.0° |
| H7 | C8 | C9 | H9 | 60.0° | 60.0° |
| H7 | C8 | C9 | H9A | 60.0° | 60.1° |
| H7 | C8 | C9 | H10 | 180.0° | 180.0° |
| H9 | C9 | H9A | H10 | 120.0° | 120.0° |
