98J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C9 | sing | 1.51Å | 1.51Å | |
| C3 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | O13 | sing | 1.34Å | 1.26Å | |
| C12 | O14 | doub | 1.21Å | 1.25Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | O11 | sing | 1.43Å | 1.44Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 120.8° | 120.0° |
| O1 | C2 | C9 | 119.9° | 119.9° |
| C3 | C2 | C9 | 119.3° | 120.0° |
| C2 | C3 | C12 | 109.3° | 109.5° |
| C2 | C3 | H31C | 109.5° | 109.5° |
| C2 | C3 | H32C | 109.5° | 109.5° |
| C2 | C9 | C10 | 108.0° | 109.5° |
| C2 | C9 | H91C | 109.8° | 109.5° |
| C2 | C9 | H92C | 109.9° | 109.5° |
| C3 | C12 | O13 | 119.3° | 120.0° |
| C3 | C12 | O14 | 117.5° | 120.0° |
| C12 | C3 | H31C | 109.5° | 109.5° |
| C12 | C3 | H32C | 109.5° | 109.4° |
| O13 | C12 | O14 | 123.1° | 120.0° |
| C12 | O13 | H13 | 109.5° | 117.0° |
| C9 | C10 | O11 | 109.6° | 109.5° |
| C10 | C9 | H91C | 109.9° | 109.5° |
| C10 | C9 | H92C | 109.8° | 109.5° |
| C9 | C10 | H101 | 109.4° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.4° |
| O11 | C10 | H101 | 109.4° | 109.5° |
| O11 | C10 | H102 | 109.4° | 109.4° |
| C10 | O11 | H11 | 109.5° | 114.1° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.4° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C9 | 178.4° | 179.9° |
| O1 | C2 | C3 | C12 | 63.0° | 0.0° |
| O1 | C2 | C9 | C10 | 95.9° | 0.1° |
| O1 | C2 | C3 | H31C | 177.1° | 120.1° |
| O1 | C2 | C3 | H32C | 57.0° | 120.0° |
| O1 | C2 | C9 | H91C | 23.9° | 120.1° |
| O1 | C2 | C9 | H92C | 144.3° | 120.0° |
| C2 | C3 | C12 | H31C | 120.0° | 120.0° |
| C2 | C3 | C12 | H32C | 119.9° | 120.0° |
| C2 | C3 | C12 | O13 | 47.2° | 180.0° |
| C2 | C3 | C12 | O14 | 133.1° | 0.2° |
| C3 | C2 | C9 | C10 | 82.5° | 180.0° |
| C2 | C3 | H31C | H32C | 120.1° | 120.0° |
| C3 | C2 | C9 | H91C | 157.7° | 60.0° |
| C3 | C2 | C9 | H92C | 37.3° | 59.9° |
| C9 | C2 | C3 | C12 | 115.4° | 179.9° |
| C2 | C9 | C10 | H91C | 119.8° | 120.0° |
| C2 | C9 | C10 | H92C | 119.8° | 120.1° |
| C2 | C9 | C10 | O11 | 36.9° | 180.0° |
| C9 | C2 | C3 | H31C | 4.6° | 60.0° |
| C9 | C2 | C3 | H32C | 124.7° | 60.0° |
| C2 | C9 | H91C | H92C | 120.7° | 120.0° |
| C2 | C9 | C10 | H101 | 156.9° | 60.0° |
| C2 | C9 | C10 | H102 | 83.1° | 60.0° |
| C3 | C12 | O13 | O14 | 179.7° | 179.8° |
| C12 | C3 | H31C | H32C | 120.1° | 119.9° |
| C3 | C12 | O13 | H13 | 179.7° | 179.8° |
| O13 | C12 | C3 | H31C | 72.7° | 59.9° |
| O13 | C12 | C3 | H32C | 167.2° | 60.0° |
| O14 | C12 | C3 | H31C | 107.0° | 120.3° |
| O14 | C12 | C3 | H32C | 13.1° | 119.8° |
| O14 | C12 | O13 | H13 | 0.0° | 0.0° |
| C9 | C10 | O11 | H101 | 120.0° | 120.0° |
| C9 | C10 | O11 | H102 | 120.0° | 120.0° |
| C10 | C9 | H91C | H92C | 120.7° | 120.0° |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| C9 | C10 | O11 | H11 | 6.9° | 180.0° |
| O11 | C10 | C9 | H91C | 82.9° | 59.9° |
| O11 | C10 | C9 | H92C | 156.7° | 60.0° |
| O11 | C10 | H101 | H102 | 119.9° | 120.0° |
| H91C | C9 | C10 | H101 | 37.2° | 180.0° |
| H91C | C9 | C10 | H102 | 157.1° | 60.0° |
| H92C | C9 | C10 | H101 | 83.3° | 60.1° |
| H92C | C9 | C10 | H102 | 36.7° | 180.0° |
| H101 | C10 | O11 | H11 | 126.9° | 60.0° |
| H102 | C10 | O11 | H11 | 113.2° | 60.0° |
