9IU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.31Å | 1.30Å | |
| C9 | C8 | sing | 1.50Å | 1.49Å | |
| C9 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.51Å | 1.51Å | |
| C1 | C | sing | 1.51Å | 1.41Å | |
| C8 | C6 | doub | 1.29Å | 1.30Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | C5 | sing | 1.50Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 122.0° | 120.0° |
| C2 | C1 | C | 120.7° | 120.0° |
| C1 | C2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | 120.0° | 120.0° |
| C8 | C9 | C3 | 112.4° | 110.2° |
| C9 | C8 | C6 | 123.6° | 124.1° |
| C9 | C8 | H7 | 118.2° | 118.0° |
| C8 | C9 | H12 | 108.7° | 109.3° |
| C8 | C9 | H13 | 108.7° | 109.3° |
| C9 | C3 | C1 | 114.6° | 109.7° |
| C9 | C3 | C4 | 108.7° | 108.5° |
| C9 | C3 | H11 | 106.7° | 109.8° |
| C3 | C9 | H12 | 108.7° | 109.4° |
| C3 | C9 | H13 | 108.7° | 109.4° |
| C3 | C1 | C | 117.0° | 120.0° |
| C1 | C3 | C4 | 112.9° | 109.6° |
| C1 | C3 | H11 | 106.8° | 109.6° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| C8 | C6 | C7 | 122.5° | 118.0° |
| C8 | C6 | C5 | 121.2° | 124.1° |
| C6 | C8 | H7 | 118.2° | 117.9° |
| C3 | C4 | C5 | 109.1° | 108.4° |
| C3 | C4 | H1 | 109.6° | 109.6° |
| C3 | C4 | H2 | 109.5° | 109.8° |
| C4 | C3 | H11 | 106.8° | 109.6° |
| C7 | C6 | C5 | 116.3° | 118.0° |
| C6 | C7 | H14 | 109.5° | 109.5° |
| C6 | C7 | H15 | 109.4° | 109.5° |
| C6 | C7 | H16 | 109.4° | 109.5° |
| C6 | C5 | C4 | 115.2° | 110.1° |
| C6 | C5 | H5 | 108.0° | 109.4° |
| C6 | C5 | H6 | 108.0° | 109.3° |
| C5 | C4 | H1 | 109.5° | 109.7° |
| C5 | C4 | H2 | 109.5° | 109.7° |
| C4 | C5 | H5 | 108.0° | 109.3° |
| C4 | C5 | H6 | 108.0° | 109.4° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H3 | C2 | H4 | 120.0° | 120.0° |
| H5 | C5 | H6 | 109.5° | 109.3° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.4° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.2° |
| H14 | C7 | H15 | 109.5° | 109.4° |
| H14 | C7 | H16 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C9 | 98.0° | 121.0° |
| C2 | C1 | C3 | C | 174.5° | 179.9° |
| C2 | C1 | C3 | C4 | 137.0° | 120.0° |
| C1 | C2 | H3 | H4 | 180.0° | 179.9° |
| C2 | C1 | C | H8 | 180.0° | 89.9° |
| C2 | C1 | C | H9 | 60.0° | 150.0° |
| C2 | C1 | C | H10 | 60.0° | 30.1° |
| C2 | C1 | C3 | H11 | 19.9° | 0.3° |
| C8 | C9 | C3 | H12 | 120.4° | 120.2° |
| C8 | C9 | C3 | H13 | 120.4° | 120.2° |
| C8 | C9 | C3 | C1 | 175.3° | 169.1° |
| C9 | C8 | C6 | H7 | 180.0° | 180.0° |
| C8 | C9 | C3 | C4 | 48.0° | 49.4° |
| C9 | C8 | C6 | C7 | 177.1° | 179.5° |
| C9 | C8 | C6 | C5 | 4.9° | 0.5° |
| C8 | C9 | C3 | H11 | 66.8° | 70.4° |
| C8 | C9 | H12 | H13 | 118.6° | 119.6° |
| C9 | C3 | C1 | C4 | 125.1° | 119.0° |
| C9 | C3 | C1 | H11 | 117.8° | 120.6° |
| C9 | C3 | C1 | C | 87.6° | 58.9° |
| C3 | C9 | C8 | C6 | 14.9° | 17.1° |
| C9 | C3 | C4 | H11 | 114.7° | 119.9° |
| C9 | C3 | C4 | C5 | 62.1° | 67.4° |
| C9 | C3 | C4 | H1 | 178.0° | 52.3° |
| C9 | C3 | C4 | H2 | 57.8° | 172.8° |
| C3 | C9 | C8 | H7 | 165.1° | 162.8° |
| C3 | C9 | H12 | H13 | 118.7° | 119.7° |
| C1 | C3 | C4 | H11 | 117.1° | 120.3° |
| C1 | C3 | C4 | C5 | 169.7° | 172.8° |
| C1 | C3 | C4 | H1 | 49.8° | 67.5° |
| C1 | C3 | C4 | H2 | 70.4° | 53.0° |
| C3 | C1 | C2 | H3 | 174.2° | 180.0° |
| C3 | C1 | C2 | H4 | 5.7° | 0.1° |
| C3 | C1 | C | H8 | 5.5° | 89.9° |
| C3 | C1 | C | H9 | 114.5° | 30.1° |
| C3 | C1 | C | H10 | 125.4° | 150.0° |
| C1 | C3 | C9 | H12 | 64.3° | 70.7° |
| C1 | C3 | C9 | H13 | 54.8° | 48.9° |
| C | C1 | C3 | C4 | 37.5° | 60.1° |
| C | C1 | C2 | H3 | 0.0° | 0.1° |
| C | C1 | C2 | H4 | 180.0° | 180.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C | C1 | C3 | H11 | 154.6° | 179.6° |
| C8 | C6 | C7 | C5 | 178.1° | 180.0° |
| C8 | C6 | C5 | C4 | 10.3° | 17.1° |
| C8 | C6 | C5 | H5 | 131.1° | 103.0° |
| C8 | C6 | C5 | H6 | 110.5° | 137.3° |
| C6 | C8 | C9 | H12 | 135.3° | 137.4° |
| C6 | C8 | C9 | H13 | 105.6° | 103.1° |
| C8 | C6 | C7 | H14 | 180.0° | 89.9° |
| C8 | C6 | C7 | H15 | 60.0° | 30.0° |
| C8 | C6 | C7 | H16 | 60.0° | 150.0° |
| C3 | C4 | C5 | C6 | 44.0° | 49.4° |
| C3 | C4 | C5 | H1 | 119.9° | 119.7° |
| C3 | C4 | C5 | H2 | 119.9° | 119.9° |
| C3 | C4 | H1 | H2 | 120.2° | 120.6° |
| C3 | C4 | C5 | H5 | 164.8° | 70.8° |
| C3 | C4 | C5 | H6 | 76.8° | 169.6° |
| C4 | C3 | C9 | H12 | 168.5° | 169.6° |
| C4 | C3 | C9 | H13 | 72.4° | 70.8° |
| C7 | C6 | C5 | C4 | 167.8° | 162.9° |
| C7 | C6 | C5 | H5 | 47.0° | 77.0° |
| C7 | C6 | C5 | H6 | 71.4° | 42.7° |
| C7 | C6 | C8 | H7 | 2.8° | 0.5° |
| C6 | C7 | H14 | H15 | 120.0° | 120.0° |
| C6 | C7 | H14 | H16 | 120.0° | 120.0° |
| C6 | C7 | H15 | H16 | 120.0° | 120.0° |
| C6 | C5 | C4 | H5 | 120.8° | 120.2° |
| C6 | C5 | C4 | H6 | 120.8° | 120.2° |
| C6 | C5 | C4 | H1 | 163.9° | 70.2° |
| C6 | C5 | C4 | H2 | 75.9° | 169.3° |
| C6 | C5 | H5 | H6 | 117.4° | 119.7° |
| C5 | C6 | C8 | H7 | 175.2° | 179.5° |
| C5 | C6 | C7 | H14 | 1.9° | 90.0° |
| C5 | C6 | C7 | H15 | 118.1° | 150.0° |
| C5 | C6 | C7 | H16 | 121.9° | 30.0° |
| C5 | C4 | H1 | H2 | 120.2° | 120.4° |
| C4 | C5 | H5 | H6 | 117.4° | 119.7° |
| C5 | C4 | C3 | H11 | 52.6° | 52.5° |
| H1 | C4 | C5 | H5 | 75.2° | 169.6° |
| H1 | C4 | C5 | H6 | 43.1° | 49.9° |
| H1 | C4 | C3 | H11 | 67.3° | 172.2° |
| H2 | C4 | C5 | H5 | 44.9° | 49.1° |
| H2 | C4 | C5 | H6 | 163.2° | 70.5° |
| H2 | C4 | C3 | H11 | 172.5° | 67.3° |
| H7 | C8 | C9 | H12 | 44.6° | 42.6° |
| H7 | C8 | C9 | H13 | 74.4° | 77.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H11 | C3 | C9 | H12 | 53.6° | 49.8° |
| H11 | C3 | C9 | H13 | 172.7° | 169.4° |
| H14 | C7 | H15 | H16 | 120.0° | 120.0° |
