9IX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| O | C5 | sing | 1.36Å | 1.35Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C3 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.31Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| O | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 108.3° | 109.5° |
| C | C1 | C3 | 111.8° | 109.4° |
| C | C1 | H1 | 107.9° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.4° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| O | C5 | C4 | 122.2° | 120.0° |
| O | C5 | C6 | 116.0° | 120.0° |
| C5 | O | H14 | 109.5° | 113.9° |
| C5 | C4 | C3 | 120.2° | 120.0° |
| C4 | C5 | C6 | 121.8° | 120.0° |
| C5 | C4 | H5 | 119.9° | 120.0° |
| C4 | C3 | C1 | 121.9° | 120.0° |
| C4 | C3 | C9 | 117.8° | 120.1° |
| C3 | C4 | H5 | 119.9° | 120.1° |
| C2 | C1 | C3 | 113.3° | 109.5° |
| C2 | C1 | H1 | 107.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.5° | 109.4° |
| C1 | C3 | C9 | 120.2° | 120.0° |
| C3 | C1 | H1 | 107.8° | 109.4° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C5 | C6 | C8 | 117.7° | 120.0° |
| C3 | C9 | C8 | 121.9° | 119.9° |
| C3 | C9 | O1 | 115.2° | 120.0° |
| C7 | C6 | C8 | 121.2° | 120.0° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C6 | C8 | C9 | 120.4° | 120.1° |
| C6 | C8 | H9 | 119.8° | 120.0° |
| C8 | C9 | O1 | 122.9° | 120.0° |
| C9 | C8 | H9 | 119.8° | 120.0° |
| C9 | O1 | H10 | 109.5° | 114.0° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H4 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.6° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H6 | C7 | H8 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.4° | 109.4° |
| H12 | C | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C3 | C4 | 20.2° | 59.8° |
| C | C1 | C2 | C3 | 124.6° | 120.0° |
| C | C1 | C2 | H1 | 116.4° | 120.0° |
| C | C1 | C3 | H1 | 118.5° | 119.9° |
| C | C1 | C3 | C9 | 162.7° | 120.0° |
| C | C1 | C2 | H2 | 180.0° | 180.0° |
| C | C1 | C2 | H3 | 60.0° | 60.1° |
| C | C1 | C2 | H4 | 60.0° | 60.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 119.9° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| O | C5 | C4 | C6 | 179.8° | 179.9° |
| O | C5 | C4 | C3 | 177.6° | 180.0° |
| O | C5 | C6 | C7 | 6.7° | 0.0° |
| O | C5 | C6 | C8 | 179.5° | 180.0° |
| O | C5 | C4 | H5 | 2.4° | 0.1° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C1 | 173.1° | 180.0° |
| C5 | C4 | C3 | C9 | 4.1° | 0.2° |
| C4 | C5 | C6 | C7 | 173.6° | 180.0° |
| C4 | C5 | C6 | C8 | 0.3° | 0.1° |
| C4 | C5 | O | H14 | 180.0° | 90.0° |
| C4 | C3 | C1 | C2 | 102.5° | 60.2° |
| C4 | C3 | C1 | C9 | 177.1° | 179.8° |
| C3 | C4 | C5 | C6 | 2.6° | 0.1° |
| C4 | C3 | C9 | C8 | 2.9° | 0.4° |
| C4 | C3 | C9 | O1 | 177.0° | 179.7° |
| C4 | C3 | C1 | H1 | 138.7° | 179.7° |
| C2 | C1 | C3 | H1 | 118.8° | 120.1° |
| C2 | C1 | C3 | C9 | 74.6° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H4 | 120.0° | 119.9° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | C | H11 | 180.0° | 60.0° |
| C2 | C1 | C | H12 | 60.0° | 180.0° |
| C2 | C1 | C | H13 | 60.0° | 59.9° |
| C1 | C3 | C9 | C8 | 174.4° | 179.8° |
| C1 | C3 | C9 | O1 | 5.7° | 0.0° |
| C3 | C1 | C2 | H2 | 55.4° | 60.0° |
| C3 | C1 | C2 | H3 | 64.6° | 180.0° |
| C3 | C1 | C2 | H4 | 175.4° | 60.0° |
| C1 | C3 | C4 | H5 | 6.9° | 0.0° |
| C3 | C1 | C | H11 | 54.5° | 180.0° |
| C3 | C1 | C | H12 | 174.5° | 60.0° |
| C3 | C1 | C | H13 | 65.5° | 60.1° |
| C5 | C6 | C7 | C8 | 173.7° | 180.0° |
| C5 | C6 | C8 | C9 | 1.6° | 0.2° |
| C6 | C5 | C4 | H5 | 177.4° | 180.0° |
| C5 | C6 | C7 | H6 | 86.9° | 90.0° |
| C5 | C6 | C7 | H7 | 153.2° | 150.0° |
| C5 | C6 | C7 | H8 | 33.2° | 30.0° |
| C5 | C6 | C8 | H9 | 178.4° | 180.0° |
| C6 | C5 | O | H14 | 0.2° | 90.0° |
| C3 | C9 | C8 | C6 | 0.0° | 0.4° |
| C3 | C9 | C8 | O1 | 179.9° | 179.8° |
| C9 | C3 | C1 | H1 | 44.2° | 0.1° |
| C9 | C3 | C4 | H5 | 175.9° | 179.8° |
| C3 | C9 | C8 | H9 | 180.0° | 179.8° |
| C3 | C9 | O1 | H10 | 180.0° | 90.0° |
| C7 | C6 | C8 | C9 | 172.3° | 179.8° |
| C6 | C7 | H6 | H7 | 120.0° | 120.0° |
| C6 | C7 | H6 | H8 | 120.0° | 120.0° |
| C6 | C7 | H7 | H8 | 120.0° | 120.0° |
| C7 | C6 | C8 | H9 | 7.8° | 0.0° |
| C6 | C8 | C9 | H9 | 180.0° | 179.8° |
| C6 | C8 | C9 | O1 | 179.9° | 179.7° |
| C8 | C6 | C7 | H6 | 86.8° | 90.0° |
| C8 | C6 | C7 | H7 | 33.2° | 30.0° |
| C8 | C6 | C7 | H8 | 153.2° | 150.0° |
| C8 | C9 | O1 | H10 | 0.1° | 89.8° |
| O1 | C9 | C8 | H9 | 0.1° | 0.1° |
| H1 | C1 | C2 | H2 | 63.6° | 60.0° |
| H1 | C1 | C2 | H3 | 176.4° | 60.0° |
| H1 | C1 | C2 | H4 | 56.4° | 180.0° |
| H1 | C1 | C | H11 | 63.9° | 60.1° |
| H1 | C1 | C | H12 | 56.1° | 59.9° |
| H1 | C1 | C | H13 | 176.1° | 180.0° |
| H2 | C2 | H3 | H4 | 120.0° | 120.0° |
| H6 | C7 | H7 | H8 | 120.0° | 119.9° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
