9IR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.50Å | 1.49Å | |
| C6 | C | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.51Å | 1.40Å | |
| C5 | C3 | doub | 1.29Å | 1.31Å | |
| C7 | C9 | doub | 1.31Å | 1.32Å | |
| C7 | C | sing | 1.51Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | sing | 1.50Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C | 110.9° | 110.2° |
| C6 | C5 | C3 | 123.7° | 124.1° |
| C5 | C6 | H7 | 109.1° | 109.3° |
| C5 | C6 | H8 | 109.1° | 109.3° |
| C6 | C5 | H9 | 118.1° | 118.0° |
| C6 | C | C7 | 114.9° | 109.7° |
| C6 | C | C1 | 107.9° | 108.5° |
| C6 | C | H6 | 106.4° | 109.8° |
| C | C6 | H7 | 109.1° | 109.4° |
| C | C6 | H8 | 109.1° | 109.4° |
| C8 | C7 | C9 | 121.8° | 120.0° |
| C8 | C7 | C | 115.2° | 120.0° |
| C7 | C8 | H3 | 109.5° | 109.4° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C5 | C3 | C4 | 122.2° | 118.0° |
| C5 | C3 | C2 | 121.0° | 124.1° |
| C3 | C5 | H9 | 118.2° | 117.9° |
| C9 | C7 | C | 123.0° | 120.0° |
| C7 | C9 | H1 | 120.0° | 120.0° |
| C7 | C9 | H2 | 120.0° | 120.0° |
| C7 | C | C1 | 113.8° | 109.6° |
| C7 | C | H6 | 106.7° | 109.6° |
| C | C1 | C2 | 105.6° | 108.4° |
| C1 | C | H6 | 106.5° | 109.7° |
| C | C1 | H15 | 110.4° | 109.6° |
| C | C1 | H16 | 110.4° | 109.6° |
| C4 | C3 | C2 | 116.5° | 118.0° |
| C3 | C4 | H10 | 109.5° | 109.5° |
| C3 | C4 | H11 | 109.5° | 109.5° |
| C3 | C4 | H12 | 109.5° | 109.5° |
| C3 | C2 | C1 | 110.6° | 110.2° |
| C3 | C2 | H13 | 109.2° | 109.4° |
| C3 | C2 | H14 | 109.2° | 109.4° |
| C1 | C2 | H13 | 109.2° | 109.3° |
| C1 | C2 | H14 | 109.2° | 109.2° |
| C2 | C1 | H15 | 110.4° | 109.7° |
| C2 | C1 | H16 | 110.4° | 109.6° |
| H1 | C9 | H2 | 120.0° | 120.0° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.3° |
| H10 | C4 | H11 | 109.4° | 109.4° |
| H10 | C4 | H12 | 109.5° | 109.5° |
| H11 | C4 | H12 | 109.4° | 109.5° |
| H13 | C2 | H14 | 109.4° | 109.4° |
| H15 | C1 | H16 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C | H7 | 120.2° | 120.2° |
| C5 | C6 | C | H8 | 120.2° | 120.2° |
| C6 | C5 | C3 | H9 | 180.0° | 180.0° |
| C5 | C6 | C | C7 | 177.9° | 169.1° |
| C5 | C6 | C | C1 | 49.8° | 49.5° |
| C6 | C5 | C3 | C4 | 176.4° | 179.6° |
| C6 | C5 | C3 | C2 | 9.8° | 0.4° |
| C5 | C6 | C | H6 | 64.2° | 70.4° |
| C5 | C6 | H7 | H8 | 119.4° | 119.6° |
| C6 | C | C7 | C8 | 59.8° | 58.9° |
| C | C6 | C5 | C3 | 20.2° | 17.1° |
| C6 | C | C7 | C9 | 122.4° | 121.0° |
| C6 | C | C7 | C1 | 125.1° | 119.0° |
| C6 | C | C7 | H6 | 117.7° | 120.6° |
| C6 | C | C1 | H6 | 113.9° | 120.0° |
| C6 | C | C1 | C2 | 69.6° | 67.4° |
| C | C6 | H7 | H8 | 119.3° | 119.7° |
| C | C6 | C5 | H9 | 159.8° | 162.9° |
| C6 | C | C1 | H15 | 49.8° | 52.2° |
| C6 | C | C1 | H16 | 171.0° | 172.9° |
| C8 | C7 | C9 | C | 177.7° | 179.9° |
| C8 | C7 | C | C1 | 65.4° | 60.1° |
| C8 | C7 | C9 | H1 | 177.7° | 180.0° |
| C8 | C7 | C9 | H2 | 2.3° | 0.3° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C8 | C7 | C | H6 | 177.5° | 179.6° |
| C5 | C3 | C4 | C2 | 174.1° | 180.0° |
| C5 | C3 | C2 | C1 | 29.1° | 17.1° |
| C3 | C5 | C6 | H7 | 100.1° | 137.3° |
| C3 | C5 | C6 | H8 | 140.4° | 103.1° |
| C5 | C3 | C4 | H10 | 180.0° | 0.0° |
| C5 | C3 | C4 | H11 | 60.0° | 120.0° |
| C5 | C3 | C4 | H12 | 60.0° | 120.0° |
| C5 | C3 | C2 | H13 | 91.0° | 103.1° |
| C5 | C3 | C2 | H14 | 149.3° | 137.1° |
| C9 | C7 | C | C1 | 112.5° | 120.0° |
| C7 | C9 | H1 | H2 | 180.0° | 179.7° |
| C9 | C7 | C8 | H3 | 180.0° | 90.0° |
| C9 | C7 | C8 | H4 | 60.0° | 150.0° |
| C9 | C7 | C8 | H5 | 60.0° | 30.0° |
| C9 | C7 | C | H6 | 4.7° | 0.4° |
| C7 | C | C1 | H6 | 117.3° | 120.3° |
| C7 | C | C1 | C2 | 161.6° | 172.8° |
| C | C7 | C9 | H1 | 0.0° | 0.0° |
| C | C7 | C9 | H2 | 180.0° | 179.8° |
| C | C7 | C8 | H3 | 2.2° | 90.0° |
| C | C7 | C8 | H4 | 122.2° | 29.9° |
| C | C7 | C8 | H5 | 117.9° | 150.0° |
| C7 | C | C6 | H7 | 57.7° | 70.7° |
| C7 | C | C6 | H8 | 61.8° | 48.9° |
| C7 | C | C1 | H15 | 79.0° | 67.5° |
| C7 | C | C1 | H16 | 42.2° | 53.2° |
| C | C1 | C2 | C3 | 58.0° | 49.4° |
| C | C1 | C2 | H15 | 119.4° | 119.6° |
| C | C1 | C2 | H16 | 119.4° | 119.7° |
| C1 | C | C6 | H7 | 70.4° | 169.6° |
| C1 | C | C6 | H8 | 170.0° | 70.7° |
| C | C1 | C2 | H13 | 62.2° | 70.8° |
| C | C1 | C2 | H14 | 178.2° | 169.5° |
| C | C1 | H15 | H16 | 121.8° | 120.5° |
| C4 | C3 | C2 | C1 | 156.7° | 162.9° |
| C4 | C3 | C5 | H9 | 3.6° | 0.4° |
| C3 | C4 | H10 | H11 | 120.0° | 120.0° |
| C3 | C4 | H10 | H12 | 120.0° | 120.1° |
| C3 | C4 | H11 | H12 | 120.0° | 120.0° |
| C4 | C3 | C2 | H13 | 83.1° | 76.9° |
| C4 | C3 | C2 | H14 | 36.5° | 42.8° |
| C3 | C2 | C1 | H13 | 120.2° | 120.2° |
| C3 | C2 | C1 | H14 | 120.2° | 120.1° |
| C2 | C3 | C5 | H9 | 170.2° | 179.6° |
| C2 | C3 | C4 | H10 | 5.9° | 180.0° |
| C2 | C3 | C4 | H11 | 114.1° | 60.0° |
| C2 | C3 | C4 | H12 | 125.9° | 60.0° |
| C3 | C2 | H13 | H14 | 119.5° | 119.8° |
| C3 | C2 | C1 | H15 | 61.4° | 70.2° |
| C3 | C2 | C1 | H16 | 177.4° | 169.1° |
| C2 | C1 | C | H6 | 44.3° | 52.5° |
| C1 | C2 | H13 | H14 | 119.5° | 119.5° |
| C2 | C1 | H15 | H16 | 121.7° | 120.6° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C | C6 | H7 | 175.6° | 49.8° |
| H6 | C | C6 | H8 | 56.0° | 169.4° |
| H6 | C | C1 | H15 | 163.7° | 172.2° |
| H6 | C | C1 | H16 | 75.1° | 67.2° |
| H7 | C6 | C5 | H9 | 80.0° | 42.7° |
| H8 | C6 | C5 | H9 | 39.6° | 76.9° |
| H10 | C4 | H11 | H12 | 120.0° | 120.0° |
| H13 | C2 | C1 | H15 | 178.4° | 169.6° |
| H13 | C2 | C1 | H16 | 57.2° | 48.9° |
| H14 | C2 | C1 | H15 | 58.8° | 49.9° |
| H14 | C2 | C1 | H16 | 62.4° | 70.8° |
