IT9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C9 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | C1 | sing | 1.50Å | 1.50Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | doub | 1.33Å | 1.33Å | |
| C7 | C8 | doub | 1.31Å | 1.34Å | |
| C7 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.47Å | 1.44Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.52Å | 1.54Å | |
| C3 | O | doub | 1.21Å | 1.22Å | |
| C4 | H | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C6 | 116.9° | 118.4° |
| C | C1 | C2 | 121.8° | 118.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.4° | 109.4° |
| C9 | C7 | C8 | 121.4° | 120.0° |
| C9 | C7 | C4 | 118.4° | 120.0° |
| C7 | C9 | H12 | 109.5° | 109.5° |
| C7 | C9 | H13 | 109.4° | 109.5° |
| C7 | C9 | H11 | 109.5° | 109.5° |
| C1 | C6 | C5 | 113.3° | 111.2° |
| C6 | C1 | C2 | 121.2° | 123.2° |
| C1 | C6 | H7 | 108.5° | 109.2° |
| C1 | C6 | H8 | 108.5° | 109.1° |
| C6 | C5 | C4 | 110.0° | 109.0° |
| C6 | C5 | H6 | 109.3° | 109.6° |
| C6 | C5 | H5 | 109.3° | 109.6° |
| C5 | C6 | H7 | 108.5° | 109.2° |
| C5 | C6 | H8 | 108.5° | 109.1° |
| C1 | C2 | C3 | 123.3° | 120.6° |
| C1 | C2 | H4 | 118.4° | 119.7° |
| C8 | C7 | C4 | 120.1° | 120.0° |
| C7 | C8 | H9 | 120.0° | 120.0° |
| C7 | C8 | H10 | 120.0° | 120.0° |
| C7 | C4 | C5 | 109.5° | 110.0° |
| C7 | C4 | C3 | 112.1° | 109.8° |
| C7 | C4 | H | 108.3° | 109.8° |
| C2 | C3 | C4 | 118.1° | 117.7° |
| C2 | C3 | O | 120.0° | 121.2° |
| C3 | C2 | H4 | 118.4° | 119.6° |
| C5 | C4 | C3 | 110.9° | 107.3° |
| C5 | C4 | H | 107.9° | 109.9° |
| C4 | C5 | H6 | 109.3° | 109.5° |
| C4 | C5 | H5 | 109.3° | 109.5° |
| C4 | C3 | O | 121.0° | 121.1° |
| C3 | C4 | H | 108.0° | 109.9° |
| H6 | C5 | H5 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.1° |
| H9 | C8 | H10 | 120.0° | 120.0° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| H12 | C9 | H11 | 109.5° | 109.5° |
| H13 | C9 | H11 | 109.4° | 109.5° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C6 | C2 | 176.2° | 180.0° |
| C | C1 | C6 | C5 | 161.3° | 158.1° |
| C | C1 | C2 | C3 | 170.4° | 179.6° |
| C | C1 | C6 | H7 | 78.1° | 81.5° |
| C | C1 | C6 | H8 | 40.7° | 37.6° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H4 | 9.6° | 0.5° |
| C9 | C7 | C8 | C4 | 177.5° | 179.9° |
| C9 | C7 | C4 | C5 | 102.3° | 57.9° |
| C9 | C7 | C4 | C3 | 21.2° | 60.1° |
| C9 | C7 | C4 | H | 140.2° | 179.0° |
| C9 | C7 | C8 | H9 | 177.5° | 180.0° |
| C9 | C7 | C8 | H10 | 2.5° | 0.0° |
| C7 | C9 | H12 | H13 | 120.0° | 120.0° |
| C7 | C9 | H12 | H11 | 120.0° | 120.0° |
| C7 | C9 | H13 | H11 | 120.0° | 120.0° |
| C1 | C6 | C5 | H7 | 120.6° | 120.5° |
| C1 | C6 | C5 | H8 | 120.6° | 120.4° |
| C6 | C1 | C2 | C3 | 5.6° | 0.5° |
| C1 | C6 | C5 | C4 | 50.7° | 52.8° |
| C1 | C6 | C5 | H6 | 170.8° | 172.6° |
| C1 | C6 | C5 | H5 | 69.3° | 67.1° |
| C1 | C6 | H7 | H8 | 118.3° | 119.2° |
| C6 | C1 | C | H1 | 180.0° | 90.0° |
| C6 | C1 | C | H2 | 60.0° | 150.0° |
| C6 | C1 | C | H3 | 60.0° | 30.0° |
| C6 | C1 | C2 | H4 | 174.4° | 179.5° |
| C5 | C6 | C1 | C2 | 22.5° | 22.0° |
| C6 | C5 | C4 | C7 | 72.3° | 178.6° |
| C6 | C5 | C4 | H6 | 120.1° | 119.9° |
| C6 | C5 | C4 | H5 | 120.1° | 120.0° |
| C6 | C5 | C4 | C3 | 51.9° | 62.0° |
| C6 | C5 | C4 | H | 170.0° | 57.5° |
| C6 | C5 | H6 | H5 | 119.7° | 120.3° |
| C5 | C6 | H7 | H8 | 118.3° | 119.2° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 3.0° | 11.4° |
| C1 | C2 | C3 | O | 166.7° | 168.5° |
| C2 | C1 | C6 | H7 | 98.0° | 98.5° |
| C2 | C1 | C6 | H8 | 143.1° | 142.4° |
| C2 | C1 | C | H1 | 3.9° | 90.0° |
| C2 | C1 | C | H2 | 123.9° | 30.0° |
| C2 | C1 | C | H3 | 116.1° | 150.0° |
| C8 | C7 | C4 | C5 | 80.1° | 122.1° |
| C8 | C7 | C4 | C3 | 156.4° | 120.0° |
| C8 | C7 | C4 | H | 37.3° | 0.9° |
| C7 | C8 | H9 | H10 | 180.0° | 180.0° |
| C8 | C7 | C9 | H12 | 180.0° | 90.0° |
| C8 | C7 | C9 | H13 | 60.0° | 150.0° |
| C8 | C7 | C9 | H11 | 60.0° | 30.0° |
| C7 | C4 | C3 | C2 | 96.2° | 161.5° |
| C7 | C4 | C5 | C3 | 124.2° | 119.5° |
| C7 | C4 | C5 | H | 117.7° | 121.1° |
| C7 | C4 | C3 | H | 119.2° | 120.9° |
| C7 | C4 | C3 | O | 73.5° | 18.5° |
| C7 | C4 | C5 | H6 | 47.8° | 58.6° |
| C7 | C4 | C5 | H5 | 167.6° | 61.5° |
| C4 | C7 | C8 | H9 | 0.0° | 0.1° |
| C4 | C7 | C8 | H10 | 180.0° | 179.9° |
| C4 | C7 | C9 | H12 | 2.5° | 90.0° |
| C4 | C7 | C9 | H13 | 122.5° | 29.9° |
| C4 | C7 | C9 | H11 | 117.5° | 149.9° |
| C2 | C3 | C4 | C5 | 26.5° | 41.9° |
| C2 | C3 | C4 | O | 169.7° | 179.9° |
| C2 | C3 | C4 | H | 144.6° | 77.6° |
| C5 | C4 | C3 | H | 118.1° | 119.5° |
| C5 | C4 | C3 | O | 163.8° | 138.0° |
| C4 | C5 | H6 | H5 | 119.8° | 120.1° |
| C4 | C5 | C6 | H7 | 69.8° | 67.7° |
| C4 | C5 | C6 | H8 | 171.3° | 173.2° |
| C3 | C4 | C5 | H6 | 172.0° | 178.1° |
| C3 | C4 | C5 | H5 | 68.2° | 58.0° |
| C4 | C3 | C2 | H4 | 176.9° | 168.5° |
| O | C3 | C4 | H | 45.8° | 102.5° |
| O | C3 | C2 | H4 | 13.3° | 11.5° |
| H | C4 | C5 | H6 | 69.9° | 62.4° |
| H | C4 | C5 | H5 | 49.9° | 177.5° |
| H6 | C5 | C6 | H7 | 50.3° | 52.2° |
| H6 | C5 | C6 | H8 | 68.6° | 66.9° |
| H5 | C5 | C6 | H7 | 170.1° | 172.4° |
| H5 | C5 | C6 | H8 | 51.2° | 53.3° |
| H12 | C9 | H13 | H11 | 120.0° | 120.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
