9J9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.49Å | |
| C1 | C2 | sing | 1.51Å | 1.37Å | |
| C1 | C6 | sing | 1.51Å | 1.37Å | |
| C2 | C3 | doub | 1.34Å | 1.41Å | |
| O1 | C6 | doub | 1.22Å | 1.24Å | |
| C6 | C5 | sing | 1.41Å | 1.37Å | |
| C3 | O | sing | 1.36Å | 1.32Å | |
| C3 | C4 | sing | 1.46Å | 1.48Å | |
| C5 | C4 | doub | 1.35Å | 1.34Å | |
| C4 | C7 | sing | 1.51Å | 1.48Å | |
| C8 | C7 | sing | 1.53Å | 1.48Å | |
| C7 | C9 | sing | 1.53Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| O | H13 | sing | 0.97Å | 0.95Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 131.1° | 107.8° |
| C | C1 | C6 | 108.7° | 107.8° |
| C | C1 | H1 | 90.0° | 107.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.4° | 109.5° |
| C2 | C1 | C6 | 120.2° | 117.7° |
| C1 | C2 | C3 | 126.0° | 118.8° |
| C2 | C1 | H1 | 90.0° | 107.8° |
| C1 | C2 | H14 | 117.0° | 120.6° |
| C1 | C6 | O1 | 120.5° | 120.8° |
| C1 | C6 | C5 | 117.6° | 118.4° |
| C6 | C1 | H1 | 90.0° | 107.8° |
| C2 | C3 | O | 126.4° | 119.3° |
| C2 | C3 | C4 | 110.1° | 121.5° |
| C3 | C2 | H14 | 117.0° | 120.6° |
| O1 | C6 | C5 | 121.6° | 120.8° |
| C6 | C5 | C4 | 123.3° | 121.0° |
| C6 | C5 | H5 | 118.4° | 119.5° |
| O | C3 | C4 | 123.5° | 119.3° |
| C3 | O | H13 | 109.5° | 114.0° |
| C3 | C4 | C5 | 122.8° | 122.7° |
| C3 | C4 | C7 | 119.2° | 118.7° |
| C5 | C4 | C7 | 118.0° | 118.6° |
| C4 | C5 | H5 | 118.3° | 119.5° |
| C4 | C7 | C8 | 112.2° | 109.5° |
| C4 | C7 | C9 | 105.9° | 109.4° |
| C4 | C7 | H6 | 104.4° | 109.5° |
| C8 | C7 | C9 | 123.7° | 109.5° |
| C8 | C7 | H6 | 104.4° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.4° |
| C7 | C8 | H12 | 109.5° | 109.5° |
| C9 | C7 | H6 | 104.4° | 109.5° |
| C7 | C9 | H7 | 109.5° | 109.4° |
| C7 | C9 | H8 | 109.5° | 109.4° |
| C7 | C9 | H9 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.4° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H9 | 109.4° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H12 | 109.4° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 180.0° | 122.1° |
| C | C1 | C2 | H1 | 90.0° | 115.8° |
| C | C1 | C6 | H1 | 90.0° | 115.8° |
| C | C1 | C2 | C3 | 178.3° | 122.1° |
| C | C1 | C6 | O1 | 8.7° | 57.9° |
| C | C1 | C6 | C5 | 176.6° | 122.4° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.1° |
| C | C1 | C2 | H14 | 1.7° | 57.9° |
| C2 | C1 | C6 | H1 | 90.0° | 122.1° |
| C1 | C2 | C3 | H14 | 180.0° | 180.0° |
| C2 | C1 | C6 | O1 | 171.3° | 180.0° |
| C2 | C1 | C6 | C5 | 3.5° | 0.3° |
| C1 | C2 | C3 | O | 177.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.3° |
| C2 | C1 | C | H2 | 180.0° | 60.0° |
| C2 | C1 | C | H3 | 60.0° | 180.0° |
| C2 | C1 | C | H4 | 60.0° | 59.9° |
| C6 | C1 | C2 | C3 | 1.7° | 0.0° |
| C1 | C6 | O1 | C5 | 174.6° | 179.7° |
| C1 | C6 | C5 | C4 | 3.1° | 0.3° |
| C6 | C1 | C | H2 | 0.1° | 68.0° |
| C6 | C1 | C | H3 | 120.1° | 52.0° |
| C6 | C1 | C | H4 | 120.0° | 172.1° |
| C1 | C6 | C5 | H5 | 176.9° | 179.8° |
| C6 | C1 | C2 | H14 | 178.3° | 180.0° |
| C2 | C3 | O | C4 | 177.0° | 179.8° |
| C2 | C3 | C4 | C5 | 1.0° | 0.2° |
| C2 | C3 | C4 | C7 | 178.3° | 179.7° |
| C3 | C2 | C1 | H1 | 88.3° | 122.1° |
| C2 | C3 | O | H13 | 180.0° | 0.3° |
| O1 | C6 | C5 | C4 | 171.6° | 180.0° |
| O1 | C6 | C1 | H1 | 98.7° | 58.0° |
| O1 | C6 | C5 | H5 | 8.4° | 0.0° |
| C6 | C5 | C4 | C3 | 0.8° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C7 | 179.8° | 180.0° |
| C5 | C6 | C1 | H1 | 86.6° | 121.8° |
| O | C3 | C4 | C5 | 178.4° | 180.0° |
| O | C3 | C4 | C7 | 0.9° | 0.1° |
| O | C3 | C2 | H14 | 2.1° | 0.0° |
| C3 | C4 | C5 | C7 | 179.4° | 179.9° |
| C3 | C4 | C7 | C8 | 25.6° | 60.0° |
| C3 | C4 | C7 | C9 | 112.1° | 60.0° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| C3 | C4 | C7 | H6 | 138.1° | 180.0° |
| C4 | C3 | O | H13 | 3.0° | 180.0° |
| C4 | C3 | C2 | H14 | 179.4° | 179.7° |
| C5 | C4 | C7 | C8 | 155.0° | 120.0° |
| C5 | C4 | C7 | C9 | 67.3° | 120.0° |
| C5 | C4 | C7 | H6 | 42.5° | 0.1° |
| C4 | C7 | C8 | C9 | 128.9° | 120.0° |
| C4 | C7 | C8 | H6 | 112.5° | 120.0° |
| C4 | C7 | C9 | H6 | 109.8° | 120.0° |
| C7 | C4 | C5 | H5 | 0.2° | 0.1° |
| C4 | C7 | C9 | H7 | 180.0° | 60.0° |
| C4 | C7 | C9 | H8 | 60.0° | 180.0° |
| C4 | C7 | C9 | H9 | 60.0° | 60.0° |
| C4 | C7 | C8 | H10 | 180.0° | 180.0° |
| C4 | C7 | C8 | H11 | 60.0° | 59.9° |
| C4 | C7 | C8 | H12 | 60.0° | 60.0° |
| C8 | C7 | C9 | H6 | 118.7° | 120.0° |
| C8 | C7 | C9 | H7 | 48.5° | 60.0° |
| C8 | C7 | C9 | H8 | 71.5° | 60.0° |
| C8 | C7 | C9 | H9 | 168.5° | 180.0° |
| C7 | C8 | H10 | H11 | 120.0° | 120.0° |
| C7 | C8 | H10 | H12 | 120.0° | 120.0° |
| C7 | C8 | H11 | H12 | 120.0° | 120.0° |
| C7 | C9 | H7 | H8 | 120.0° | 119.9° |
| C7 | C9 | H7 | H9 | 120.0° | 120.0° |
| C7 | C9 | H8 | H9 | 120.0° | 120.0° |
| C9 | C7 | C8 | H10 | 51.1° | 60.0° |
| C9 | C7 | C8 | H11 | 171.1° | 60.0° |
| C9 | C7 | C8 | H12 | 68.9° | 180.0° |
| H1 | C1 | C | H2 | 90.0° | 176.1° |
| H1 | C1 | C | H3 | 30.0° | 64.0° |
| H1 | C1 | C | H4 | 150.0° | 56.1° |
| H1 | C1 | C2 | H14 | 91.6° | 57.9° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H6 | C7 | C9 | H7 | 70.1° | 180.0° |
| H6 | C7 | C9 | H8 | 169.8° | 60.0° |
| H6 | C7 | C9 | H9 | 49.8° | 60.0° |
| H6 | C7 | C8 | H10 | 67.5° | 60.0° |
| H6 | C7 | C8 | H11 | 52.5° | 180.0° |
| H6 | C7 | C8 | H12 | 172.5° | 60.0° |
| H7 | C9 | H8 | H9 | 120.0° | 120.0° |
| H10 | C8 | H11 | H12 | 120.0° | 120.1° |
