DES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CP9 | CP8 | sing | 1.53Å | 1.49Å | |
| CP9 | HP91 | sing | 1.09Å | 1.12Å | |
| CP9 | HP92 | sing | 1.09Å | 1.11Å | |
| CP9 | HP93 | sing | 1.09Å | 1.11Å | |
| CP8 | CP7 | sing | 1.51Å | 1.53Å | |
| CP8 | HP81 | sing | 1.09Å | 1.12Å | |
| CP8 | HP82 | sing | 1.09Å | 1.11Å | |
| CP7 | CP6 | sing | 1.47Å | 1.51Å | |
| CP7 | C7 | doub | 1.34Å | 1.32Å | |
| CP6 | CP1 | sing | 1.40Å | 1.40Å | Aromatic |
| CP6 | CP5 | doub | 1.40Å | 1.39Å | Aromatic |
| CP1 | CP2 | doub | 1.38Å | 1.40Å | Aromatic |
| CP1 | HP1 | sing | 1.08Å | 1.10Å | |
| CP2 | CP3 | sing | 1.39Å | 1.39Å | Aromatic |
| CP2 | HP2 | sing | 1.08Å | 1.10Å | |
| CP3 | OP3 | sing | 1.36Å | 1.39Å | |
| CP3 | CP4 | doub | 1.39Å | 1.39Å | Aromatic |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| CP4 | CP5 | sing | 1.38Å | 1.40Å | Aromatic |
| CP4 | HP4 | sing | 1.08Å | 1.10Å | |
| CP5 | HP5 | sing | 1.08Å | 1.10Å | |
| C7 | C6 | sing | 1.47Å | 1.50Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C3 | O3 | sing | 1.36Å | 1.39Å | |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CP8 | CP9 | HP91 | 114.0° | 109.5° |
| CP8 | CP9 | HP92 | 110.5° | 109.5° |
| CP8 | CP9 | HP93 | 110.5° | 109.4° |
| CP9 | CP8 | CP7 | 114.0° | 109.5° |
| CP9 | CP8 | HP81 | 110.5° | 109.5° |
| CP9 | CP8 | HP82 | 110.6° | 109.5° |
| HP91 | CP9 | HP92 | 110.5° | 109.5° |
| HP91 | CP9 | HP93 | 110.6° | 109.5° |
| HP92 | CP9 | HP93 | 99.8° | 109.4° |
| CP7 | CP8 | HP81 | 110.6° | 109.5° |
| CP7 | CP8 | HP82 | 110.5° | 109.5° |
| CP8 | CP7 | CP6 | 113.2° | 120.0° |
| CP8 | CP7 | C7 | 124.6° | 120.0° |
| HP81 | CP8 | HP82 | 99.7° | 109.4° |
| CP6 | CP7 | C7 | 122.1° | 120.0° |
| CP7 | CP6 | CP1 | 121.1° | 120.1° |
| CP7 | CP6 | CP5 | 120.5° | 120.1° |
| CP7 | C7 | C6 | 122.8° | 120.0° |
| CP7 | C7 | C8 | 124.0° | 120.0° |
| CP1 | CP6 | CP5 | 118.4° | 119.8° |
| CP6 | CP1 | CP2 | 120.6° | 119.9° |
| CP6 | CP1 | HP1 | 119.8° | 120.0° |
| CP6 | CP5 | CP4 | 121.6° | 119.9° |
| CP6 | CP5 | HP5 | 118.9° | 120.1° |
| CP2 | CP1 | HP1 | 119.6° | 120.1° |
| CP1 | CP2 | CP3 | 119.8° | 120.1° |
| CP1 | CP2 | HP2 | 120.3° | 120.0° |
| CP3 | CP2 | HP2 | 119.9° | 119.9° |
| CP2 | CP3 | OP3 | 121.8° | 119.9° |
| CP2 | CP3 | CP4 | 120.6° | 120.2° |
| OP3 | CP3 | CP4 | 117.6° | 119.9° |
| CP3 | OP3 | HOP3 | 121.8° | 106.8° |
| CP3 | CP4 | CP5 | 119.0° | 120.1° |
| CP3 | CP4 | HP4 | 120.0° | 120.0° |
| CP5 | CP4 | HP4 | 121.0° | 119.9° |
| CP4 | CP5 | HP5 | 119.5° | 120.0° |
| C6 | C7 | C8 | 113.1° | 120.0° |
| C7 | C6 | C5 | 120.5° | 120.1° |
| C7 | C6 | C1 | 120.9° | 120.1° |
| C7 | C8 | C9 | 113.3° | 109.5° |
| C7 | C8 | H81 | 110.8° | 109.5° |
| C7 | C8 | H82 | 110.8° | 109.5° |
| C5 | C6 | C1 | 118.6° | 119.8° |
| C6 | C5 | C4 | 121.1° | 119.9° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| C6 | C1 | C2 | 121.3° | 119.9° |
| C6 | C1 | H1 | 119.3° | 120.0° |
| C4 | C5 | H5 | 119.4° | 120.1° |
| C5 | C4 | C3 | 119.8° | 120.1° |
| C5 | C4 | H4 | 120.2° | 119.9° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C3 | O3 | 121.6° | 119.9° |
| C4 | C3 | C2 | 120.5° | 120.2° |
| O3 | C3 | C2 | 117.9° | 119.9° |
| C3 | O3 | HO3 | 121.5° | 106.8° |
| C3 | C2 | C1 | 118.7° | 120.1° |
| C3 | C2 | H2 | 120.7° | 119.9° |
| C1 | C2 | H2 | 120.6° | 120.0° |
| C2 | C1 | H1 | 119.5° | 120.1° |
| C9 | C8 | H81 | 110.8° | 109.5° |
| C9 | C8 | H82 | 110.8° | 109.4° |
| C8 | C9 | H91 | 113.3° | 109.5° |
| C8 | C9 | H92 | 110.9° | 109.5° |
| C8 | C9 | H93 | 110.8° | 109.4° |
| H81 | C8 | H82 | 99.6° | 109.4° |
| H91 | C9 | H92 | 110.8° | 109.5° |
| H91 | C9 | H93 | 110.9° | 109.4° |
| H92 | C9 | H93 | 99.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CP8 | CP9 | HP91 | HP92 | 125.2° | 120.0° |
| CP8 | CP9 | HP91 | HP93 | 125.2° | 120.0° |
| CP8 | CP9 | HP92 | HP93 | 116.4° | 119.9° |
| CP9 | CP8 | CP7 | HP81 | 125.3° | 120.0° |
| CP9 | CP8 | CP7 | HP82 | 125.3° | 120.0° |
| CP9 | CP8 | HP81 | HP82 | 116.4° | 120.0° |
| CP9 | CP8 | CP7 | CP6 | 63.5° | 120.0° |
| CP9 | CP8 | CP7 | C7 | 114.8° | 60.0° |
| HP91 | CP9 | HP92 | HP93 | 116.5° | 120.0° |
| HP91 | CP9 | CP8 | CP7 | 180.0° | 60.0° |
| HP91 | CP9 | CP8 | HP81 | 54.7° | 180.0° |
| HP91 | CP9 | CP8 | HP82 | 54.7° | 60.0° |
| HP92 | CP9 | CP8 | CP7 | 54.8° | 180.0° |
| HP92 | CP9 | CP8 | HP81 | 70.5° | 59.9° |
| HP92 | CP9 | CP8 | HP82 | 179.9° | 60.0° |
| HP93 | CP9 | CP8 | CP7 | 54.7° | 60.0° |
| HP93 | CP9 | CP8 | HP81 | 180.0° | 60.0° |
| HP93 | CP9 | CP8 | HP82 | 70.5° | 180.0° |
| CP7 | CP8 | HP81 | HP82 | 116.4° | 120.0° |
| CP8 | CP7 | CP6 | C7 | 178.4° | 180.0° |
| CP8 | CP7 | CP6 | CP1 | 81.7° | 111.0° |
| CP8 | CP7 | CP6 | CP5 | 95.7° | 68.8° |
| CP8 | CP7 | C7 | C6 | 9.9° | 6.5° |
| CP8 | CP7 | C7 | C8 | 172.8° | 173.4° |
| HP81 | CP8 | CP7 | CP6 | 61.8° | 0.0° |
| HP81 | CP8 | CP7 | C7 | 119.9° | 180.0° |
| HP82 | CP8 | CP7 | CP6 | 171.2° | 120.0° |
| HP82 | CP8 | CP7 | C7 | 10.5° | 60.0° |
| CP7 | CP6 | CP1 | CP5 | 177.4° | 179.8° |
| CP7 | CP6 | CP1 | CP2 | 176.9° | 180.0° |
| CP7 | CP6 | CP1 | HP1 | 3.1° | 0.1° |
| CP7 | CP6 | CP5 | CP4 | 176.9° | 179.7° |
| CP7 | CP6 | CP5 | HP5 | 3.1° | 0.3° |
| CP6 | CP7 | C7 | C6 | 168.3° | 173.4° |
| CP6 | CP7 | C7 | C8 | 9.0° | 6.6° |
| C7 | CP7 | CP6 | CP1 | 99.9° | 69.0° |
| C7 | CP7 | CP6 | CP5 | 82.7° | 111.2° |
| CP7 | C7 | C6 | C8 | 177.6° | 180.0° |
| CP7 | C7 | C6 | C5 | 73.0° | 119.9° |
| CP7 | C7 | C6 | C1 | 107.4° | 60.3° |
| CP7 | C7 | C8 | C9 | 90.6° | 94.7° |
| CP7 | C7 | C8 | H81 | 144.2° | 145.2° |
| CP7 | C7 | C8 | H82 | 34.7° | 25.3° |
| CP6 | CP1 | CP2 | HP1 | 180.0° | 179.9° |
| CP6 | CP1 | CP2 | CP3 | 0.2° | 0.1° |
| CP6 | CP1 | CP2 | HP2 | 179.7° | 180.0° |
| CP1 | CP6 | CP5 | CP4 | 0.6° | 0.5° |
| CP1 | CP6 | CP5 | HP5 | 179.5° | 179.9° |
| CP5 | CP6 | CP1 | CP2 | 0.5° | 0.2° |
| CP5 | CP6 | CP1 | HP1 | 179.4° | 179.7° |
| CP6 | CP5 | CP4 | CP3 | 0.3° | 0.6° |
| CP6 | CP5 | CP4 | HP5 | 180.0° | 179.4° |
| CP6 | CP5 | CP4 | HP4 | 179.7° | 179.7° |
| CP1 | CP2 | CP3 | HP2 | 180.0° | 179.9° |
| CP1 | CP2 | CP3 | OP3 | 178.0° | 180.0° |
| CP1 | CP2 | CP3 | CP4 | 0.0° | 0.0° |
| HP1 | CP1 | CP2 | CP3 | 179.7° | 179.9° |
| HP1 | CP1 | CP2 | HP2 | 0.3° | 0.1° |
| CP2 | CP3 | OP3 | CP4 | 178.1° | 180.0° |
| CP2 | CP3 | OP3 | HOP3 | 180.0° | 90.0° |
| CP2 | CP3 | CP4 | CP5 | 0.0° | 0.3° |
| CP2 | CP3 | CP4 | HP4 | 180.0° | 180.0° |
| HP2 | CP2 | CP3 | OP3 | 2.0° | 0.1° |
| HP2 | CP2 | CP3 | CP4 | 180.0° | 180.0° |
| OP3 | CP3 | CP4 | CP5 | 178.1° | 179.7° |
| OP3 | CP3 | CP4 | HP4 | 1.9° | 0.1° |
| CP4 | CP3 | OP3 | HOP3 | 1.9° | 89.9° |
| CP3 | CP4 | CP5 | HP4 | 180.0° | 179.7° |
| CP3 | CP4 | CP5 | HP5 | 179.7° | 180.0° |
| HP4 | CP4 | CP5 | HP5 | 0.3° | 0.3° |
| C7 | C6 | C5 | C1 | 179.7° | 179.7° |
| C7 | C6 | C5 | C4 | 179.0° | 180.0° |
| C7 | C6 | C5 | H5 | 1.0° | 0.0° |
| C7 | C6 | C1 | C2 | 179.0° | 179.7° |
| C7 | C6 | C1 | H1 | 1.1° | 0.2° |
| C6 | C7 | C8 | C9 | 91.9° | 85.3° |
| C6 | C7 | C8 | H81 | 33.3° | 34.7° |
| C6 | C7 | C8 | H82 | 142.9° | 154.7° |
| C8 | C7 | C6 | C5 | 104.6° | 60.0° |
| C8 | C7 | C6 | C1 | 75.1° | 119.7° |
| C7 | C8 | C9 | H81 | 125.2° | 120.1° |
| C7 | C8 | C9 | H82 | 125.2° | 120.0° |
| C7 | C8 | H81 | H82 | 116.7° | 120.0° |
| C7 | C8 | C9 | H91 | 180.0° | 178.1° |
| C7 | C8 | C9 | H92 | 54.7° | 61.8° |
| C7 | C8 | C9 | H93 | 54.7° | 58.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| C5 | C6 | C1 | C2 | 0.7° | 0.6° |
| C5 | C6 | C1 | H1 | 179.3° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.3° |
| C1 | C6 | C5 | H5 | 179.3° | 179.7° |
| C6 | C1 | C2 | C3 | 0.7° | 0.5° |
| C6 | C1 | C2 | H1 | 179.9° | 179.5° |
| C6 | C1 | C2 | H2 | 179.4° | 179.7° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | O3 | 179.6° | 179.9° |
| C5 | C4 | C3 | C2 | 0.6° | 0.1° |
| H5 | C5 | C4 | C3 | 179.4° | 180.0° |
| H5 | C5 | C4 | H4 | 0.6° | 0.0° |
| C4 | C3 | O3 | C2 | 179.8° | 179.9° |
| C4 | C3 | O3 | HO3 | 179.9° | 89.9° |
| C4 | C3 | C2 | C1 | 0.6° | 0.2° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| H4 | C4 | C3 | O3 | 0.4° | 0.1° |
| H4 | C4 | C3 | C2 | 179.4° | 179.9° |
| O3 | C3 | C2 | C1 | 179.5° | 179.6° |
| O3 | C3 | C2 | H2 | 0.4° | 0.1° |
| C2 | C3 | O3 | HO3 | 0.3° | 89.9° |
| C3 | C2 | C1 | H2 | 179.9° | 179.8° |
| C3 | C2 | C1 | H1 | 179.3° | 180.0° |
| H2 | C2 | C1 | H1 | 0.7° | 0.2° |
| C9 | C8 | H81 | H82 | 116.7° | 119.9° |
| C8 | C9 | H91 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H93 | 125.3° | 120.0° |
| C8 | C9 | H92 | H93 | 116.6° | 119.9° |
| H81 | C8 | C9 | H91 | 54.8° | 58.0° |
| H81 | C8 | C9 | H92 | 180.0° | 178.0° |
| H81 | C8 | C9 | H93 | 70.5° | 62.0° |
| H82 | C8 | C9 | H91 | 54.7° | 61.9° |
| H82 | C8 | C9 | H92 | 70.5° | 58.1° |
| H82 | C8 | C9 | H93 | 179.9° | 178.1° |
| H91 | C9 | H92 | H93 | 116.7° | 120.0° |
