I3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C9 | C4 | sing | 1.47Å | 1.50Å | |
| O9 | C9 | doub | 1.21Å | 1.22Å | |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C2 | 120.4° | 119.8° |
| C7 | C1 | C6 | 119.5° | 119.8° |
| C1 | C7 | C8 | 109.1° | 109.5° |
| C1 | C7 | H7 | 109.6° | 109.4° |
| C1 | C7 | H7A | 109.6° | 109.5° |
| C1 | C2 | H2 | 120.2° | 119.9° |
| C1 | C2 | C3 | 119.6° | 120.2° |
| C2 | C1 | C6 | 120.1° | 120.3° |
| H2 | C2 | C3 | 120.2° | 119.9° |
| C2 | C3 | H3 | 119.8° | 120.1° |
| C2 | C3 | C4 | 120.4° | 119.8° |
| H3 | C3 | C4 | 119.8° | 120.1° |
| C3 | C4 | C5 | 119.8° | 119.7° |
| C3 | C4 | C9 | 120.3° | 120.1° |
| C4 | C5 | C6 | 120.1° | 119.8° |
| C4 | C5 | H5 | 120.0° | 120.1° |
| C5 | C4 | C9 | 119.9° | 120.2° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C5 | C6 | C1 | 120.0° | 120.2° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C1 | C6 | H6 | 120.0° | 119.9° |
| C8 | C7 | H7 | 109.6° | 109.4° |
| C8 | C7 | H7A | 109.6° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.4° |
| C7 | C8 | H8A | 109.4° | 109.5° |
| C7 | C8 | H8B | 109.5° | 109.5° |
| H7 | C7 | H7A | 109.3° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.4° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| C4 | C9 | O9 | 119.6° | 120.0° |
| C4 | C9 | C10 | 121.6° | 120.0° |
| O9 | C9 | C10 | 118.8° | 120.0° |
| C9 | C10 | H10 | 106.9° | 109.5° |
| C9 | C10 | C11 | 117.5° | 109.5° |
| C9 | C10 | H13 | 106.9° | 109.5° |
| H10 | C10 | C11 | 106.9° | 109.4° |
| H10 | C10 | H13 | 111.9° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.4° |
| C10 | C11 | H11A | 109.5° | 109.5° |
| C11 | C10 | H13 | 106.9° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| H11 | C11 | H14 | 109.5° | 109.5° |
| H11A | C11 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C2 | C6 | 179.9° | 179.7° |
| C7 | C1 | C2 | H2 | 0.1° | 0.0° |
| C7 | C1 | C2 | C3 | 179.9° | 180.0° |
| C7 | C1 | C6 | C5 | 180.0° | 179.8° |
| C7 | C1 | C6 | H6 | 0.0° | 0.2° |
| C1 | C7 | C8 | H7 | 120.0° | 119.9° |
| C1 | C7 | C8 | H7A | 120.0° | 120.0° |
| C1 | C7 | H7 | H7A | 120.2° | 120.0° |
| C1 | C7 | C8 | H8 | 180.0° | 60.0° |
| C1 | C7 | C8 | H8A | 60.0° | 60.0° |
| C1 | C7 | C8 | H8B | 60.0° | 180.0° |
| C1 | C2 | H2 | C3 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C2 | C1 | C7 | C8 | 13.4° | 90.0° |
| C2 | C1 | C7 | H7 | 133.3° | 150.0° |
| C2 | C1 | C7 | H7A | 106.7° | 30.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C1 | C6 | 180.0° | 179.8° |
| C2 | C3 | H3 | C4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.3° |
| C2 | C3 | C4 | C9 | 179.6° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C9 | 0.4° | 0.0° |
| C3 | C4 | C5 | C9 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C3 | C4 | C9 | O9 | 32.4° | 0.0° |
| C3 | C4 | C9 | C10 | 147.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.3° | 0.5° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | C9 | O9 | 147.1° | 180.0° |
| C5 | C4 | C9 | C10 | 32.7° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.5° |
| C6 | C5 | C4 | C9 | 179.8° | 179.8° |
| H5 | C5 | C6 | C1 | 179.7° | 179.7° |
| H5 | C5 | C6 | H6 | 0.3° | 0.2° |
| H5 | C5 | C4 | C9 | 0.2° | 0.0° |
| C6 | C1 | C7 | C8 | 166.5° | 90.2° |
| C6 | C1 | C7 | H7 | 46.5° | 29.7° |
| C6 | C1 | C7 | H7A | 73.5° | 149.7° |
| C8 | C7 | H7 | H7A | 120.2° | 120.0° |
| C7 | C8 | H8 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8B | 120.0° | 119.9° |
| C7 | C8 | H8A | H8B | 120.0° | 120.0° |
| H7 | C7 | C8 | H8 | 60.0° | 180.0° |
| H7 | C7 | C8 | H8A | 180.0° | 60.0° |
| H7 | C7 | C8 | H8B | 60.0° | 60.1° |
| H7A | C7 | C8 | H8 | 60.0° | 60.0° |
| H7A | C7 | C8 | H8A | 60.0° | 180.0° |
| H7A | C7 | C8 | H8B | 180.0° | 59.9° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| C4 | C9 | O9 | C10 | 179.9° | 180.0° |
| C4 | C9 | C10 | H10 | 83.0° | 60.0° |
| C4 | C9 | C10 | C11 | 157.0° | 180.0° |
| C4 | C9 | C10 | H13 | 37.0° | 60.0° |
| O9 | C9 | C10 | H10 | 96.9° | 120.0° |
| O9 | C9 | C10 | C11 | 23.1° | 0.0° |
| O9 | C9 | C10 | H13 | 143.1° | 120.0° |
| C9 | C10 | H10 | C11 | 126.6° | 120.0° |
| C9 | C10 | H10 | H13 | 116.7° | 120.0° |
| C9 | C10 | C11 | H13 | 120.0° | 120.0° |
| C9 | C10 | C11 | H11 | 180.0° | 60.0° |
| C9 | C10 | C11 | H11A | 60.0° | 60.0° |
| C9 | C10 | C11 | H14 | 60.0° | 180.0° |
| H10 | C10 | C11 | H13 | 120.0° | 120.0° |
| H10 | C10 | C11 | H11 | 60.0° | 180.0° |
| H10 | C10 | C11 | H11A | 180.0° | 60.0° |
| H10 | C10 | C11 | H14 | 60.0° | 59.9° |
| C10 | C11 | H11 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H14 | 120.0° | 120.0° |
| C10 | C11 | H11A | H14 | 120.0° | 120.0° |
| H11 | C11 | H11A | H14 | 120.0° | 120.0° |
| H11 | C11 | C10 | H13 | 60.0° | 60.0° |
| H11A | C11 | C10 | H13 | 60.0° | 180.0° |
| H13 | C10 | C11 | H14 | 180.0° | 60.0° |
