XD9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAG | sing | 1.51Å | 1.56Å | |
| CAG | CAH | doub | 1.33Å | 1.39Å | |
| CAH | CAM | sing | 1.47Å | 1.39Å | |
| CAM | CAI | doub | 1.35Å | 1.36Å | Aromatic |
| CAM | SAK | sing | 1.76Å | 1.72Å | Aromatic |
| CAI | CAN | sing | 1.39Å | 1.38Å | Aromatic |
| SAK | CAO | sing | 1.76Å | 1.72Å | Aromatic |
| CAO | CAN | doub | 1.35Å | 1.41Å | Aromatic |
| CAO | CAQ | sing | 1.52Å | 1.52Å | |
| CAN | CAR | sing | 1.52Å | 1.57Å | |
| CAR | CAL | sing | 1.51Å | 1.55Å | |
| CAR | OAF | sing | 1.43Å | 1.45Å | |
| CAR | CAJ | sing | 1.53Å | 1.55Å | |
| CAL | OAC | sing | 1.34Å | 1.24Å | |
| CAL | OAB | doub | 1.21Å | 1.22Å | |
| CAJ | CAP | sing | 1.53Å | 1.56Å | |
| CAP | OAD | sing | 1.43Å | 1.44Å | |
| CAP | CAQ | sing | 1.53Å | 1.55Å | |
| CAQ | OAE | sing | 1.43Å | 1.45Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| OAF | HAF | sing | 0.97Å | 0.95Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| OAC | HAC | sing | 0.97Å | 0.95Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| OAD | HAD | sing | 0.97Å | 0.95Å | |
| OAE | HAE | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAG | CAH | 120.0° | 120.0° |
| CAG | CAA | HAA1 | 109.5° | 109.5° |
| CAG | CAA | HAA2 | 109.4° | 109.5° |
| CAG | CAA | HAA3 | 109.4° | 109.5° |
| CAA | CAG | HAG | 120.0° | 120.0° |
| CAG | CAH | CAM | 123.7° | 120.0° |
| CAH | CAG | HAG | 120.0° | 120.0° |
| CAG | CAH | HAH | 118.2° | 120.0° |
| CAH | CAM | CAI | 125.2° | 125.3° |
| CAH | CAM | SAK | 124.4° | 125.2° |
| CAM | CAH | HAH | 118.2° | 120.0° |
| CAI | CAM | SAK | 110.3° | 109.5° |
| CAM | CAI | CAN | 115.2° | 115.4° |
| CAM | CAI | HAI | 122.4° | 122.3° |
| CAM | SAK | CAO | 92.5° | 91.1° |
| CAI | CAN | CAO | 111.6° | 113.8° |
| CAI | CAN | CAR | 128.9° | 123.3° |
| CAN | CAI | HAI | 122.4° | 122.3° |
| SAK | CAO | CAN | 110.3° | 110.2° |
| SAK | CAO | CAQ | 124.6° | 125.1° |
| CAN | CAO | CAQ | 125.1° | 124.7° |
| CAO | CAN | CAR | 119.5° | 122.8° |
| CAO | CAQ | CAP | 112.8° | 108.7° |
| CAO | CAQ | OAE | 110.3° | 109.6° |
| CAO | CAQ | HAQ | 110.4° | 109.5° |
| CAN | CAR | CAL | 106.4° | 109.6° |
| CAN | CAR | OAF | 116.1° | 109.5° |
| CAN | CAR | CAJ | 108.6° | 108.7° |
| CAL | CAR | OAF | 107.4° | 109.6° |
| CAL | CAR | CAJ | 111.1° | 109.6° |
| CAR | CAL | OAC | 121.2° | 120.0° |
| CAR | CAL | OAB | 115.7° | 120.0° |
| OAF | CAR | CAJ | 107.3° | 109.7° |
| CAR | OAF | HAF | 109.5° | 114.0° |
| CAR | CAJ | CAP | 109.0° | 109.4° |
| CAR | CAJ | HAJ1 | 109.6° | 109.5° |
| CAR | CAJ | HAJ2 | 109.7° | 109.5° |
| OAC | CAL | OAB | 123.1° | 120.0° |
| CAL | OAC | HAC | 109.5° | 117.0° |
| CAJ | CAP | OAD | 109.9° | 109.6° |
| CAJ | CAP | CAQ | 111.0° | 108.8° |
| CAP | CAJ | HAJ1 | 109.6° | 109.5° |
| CAP | CAJ | HAJ2 | 109.7° | 109.5° |
| CAJ | CAP | HAP | 107.0° | 109.5° |
| OAD | CAP | CAQ | 105.6° | 109.5° |
| OAD | CAP | HAP | 112.2° | 109.6° |
| CAP | OAD | HAD | 109.5° | 114.1° |
| CAP | CAQ | OAE | 118.4° | 109.7° |
| CAP | CAQ | HAQ | 100.4° | 109.6° |
| CAQ | CAP | HAP | 111.1° | 109.8° |
| OAE | CAQ | HAQ | 103.5° | 109.7° |
| CAQ | OAE | HAE | 109.5° | 114.1° |
| HAA1 | CAA | HAA2 | 109.5° | 109.4° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.4° |
| HAJ1 | CAJ | HAJ2 | 109.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAG | CAH | HAG | 180.0° | 179.9° |
| CAA | CAG | CAH | CAM | 179.3° | 180.0° |
| CAG | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| CAG | CAA | HAA1 | HAA3 | 120.0° | 120.1° |
| CAG | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| CAA | CAG | CAH | HAH | 0.7° | 0.0° |
| CAG | CAH | CAM | HAH | 180.0° | 180.0° |
| CAG | CAH | CAM | CAI | 179.9° | 179.9° |
| CAG | CAH | CAM | SAK | 1.6° | 0.3° |
| CAH | CAG | CAA | HAA1 | 91.0° | 60.0° |
| CAH | CAG | CAA | HAA2 | 29.0° | 180.0° |
| CAH | CAG | CAA | HAA3 | 149.0° | 60.0° |
| CAH | CAM | CAI | SAK | 178.7° | 179.8° |
| CAH | CAM | CAI | CAN | 179.6° | 180.0° |
| CAH | CAM | SAK | CAO | 179.0° | 180.0° |
| CAM | CAH | CAG | HAG | 0.7° | 0.0° |
| CAH | CAM | CAI | HAI | 0.3° | 0.1° |
| CAM | CAI | CAN | HAI | 180.0° | 179.9° |
| CAI | CAM | SAK | CAO | 2.2° | 0.2° |
| CAM | CAI | CAN | CAO | 0.0° | 0.1° |
| CAM | CAI | CAN | CAR | 178.5° | 179.9° |
| CAI | CAM | CAH | HAH | 0.2° | 0.1° |
| SAK | CAM | CAI | CAN | 1.7° | 0.2° |
| CAM | SAK | CAO | CAN | 2.2° | 0.1° |
| CAM | SAK | CAO | CAQ | 176.1° | 180.0° |
| SAK | CAM | CAH | HAH | 178.4° | 179.7° |
| SAK | CAM | CAI | HAI | 178.4° | 179.8° |
| CAI | CAN | CAO | SAK | 1.7° | 0.0° |
| CAI | CAN | CAO | CAR | 178.7° | 179.9° |
| CAI | CAN | CAO | CAQ | 176.7° | 179.9° |
| CAI | CAN | CAR | CAL | 30.1° | 42.7° |
| CAI | CAN | CAR | OAF | 89.3° | 77.6° |
| CAI | CAN | CAR | CAJ | 149.8° | 162.5° |
| SAK | CAO | CAN | CAQ | 178.4° | 179.9° |
| SAK | CAO | CAN | CAR | 179.6° | 179.8° |
| SAK | CAO | CAQ | CAP | 175.9° | 163.7° |
| SAK | CAO | CAQ | OAE | 41.1° | 43.8° |
| SAK | CAO | CAQ | HAQ | 72.7° | 76.6° |
| CAO | CAN | CAR | CAL | 148.3° | 137.1° |
| CAO | CAN | CAR | OAF | 92.3° | 102.6° |
| CAO | CAN | CAR | CAJ | 28.6° | 17.3° |
| CAN | CAO | CAQ | CAP | 5.9° | 16.5° |
| CAN | CAO | CAQ | OAE | 140.8° | 136.3° |
| CAO | CAN | CAI | HAI | 179.9° | 179.8° |
| CAN | CAO | CAQ | HAQ | 105.4° | 103.3° |
| CAQ | CAO | CAN | CAR | 2.0° | 0.1° |
| CAO | CAQ | CAP | CAJ | 36.7° | 49.9° |
| CAO | CAQ | CAP | OAD | 155.8° | 169.7° |
| CAO | CAQ | CAP | OAE | 130.9° | 119.8° |
| CAO | CAQ | CAP | HAQ | 117.5° | 119.7° |
| CAO | CAQ | OAE | HAQ | 118.1° | 120.3° |
| CAO | CAQ | CAP | HAP | 82.2° | 70.0° |
| CAO | CAQ | OAE | HAE | 44.4° | 60.0° |
| CAN | CAR | CAL | OAF | 124.9° | 120.3° |
| CAN | CAR | CAL | CAJ | 118.0° | 119.3° |
| CAN | CAR | OAF | CAJ | 121.6° | 119.3° |
| CAN | CAR | CAL | OAC | 93.4° | 85.0° |
| CAN | CAR | CAL | OAB | 85.4° | 95.0° |
| CAN | CAR | CAJ | CAP | 58.9° | 51.2° |
| CAR | CAN | CAI | HAI | 1.4° | 0.0° |
| CAN | CAR | OAF | HAF | 174.7° | 60.1° |
| CAN | CAR | CAJ | HAJ1 | 178.9° | 171.2° |
| CAN | CAR | CAJ | HAJ2 | 61.3° | 68.8° |
| CAL | CAR | OAF | CAJ | 119.6° | 120.4° |
| CAR | CAL | OAC | OAB | 178.6° | 180.0° |
| CAL | CAR | CAJ | CAP | 175.5° | 171.1° |
| CAL | CAR | OAF | HAF | 55.9° | 60.3° |
| CAL | CAR | CAJ | HAJ1 | 64.5° | 69.0° |
| CAL | CAR | CAJ | HAJ2 | 55.4° | 51.0° |
| CAR | CAL | OAC | HAC | 178.6° | 180.0° |
| OAF | CAR | CAL | OAC | 141.7° | 35.3° |
| OAF | CAR | CAL | OAB | 39.6° | 144.7° |
| OAF | CAR | CAJ | CAP | 67.3° | 68.6° |
| OAF | CAR | CAJ | HAJ1 | 52.7° | 51.4° |
| OAF | CAR | CAJ | HAJ2 | 172.6° | 171.4° |
| CAJ | CAR | CAL | OAC | 24.6° | 155.7° |
| CAJ | CAR | CAL | OAB | 156.7° | 24.3° |
| CAR | CAJ | CAP | HAJ1 | 120.0° | 119.9° |
| CAR | CAJ | CAP | HAJ2 | 120.2° | 120.0° |
| CAR | CAJ | CAP | OAD | 178.3° | 169.5° |
| CAR | CAJ | CAP | CAQ | 65.2° | 70.8° |
| CAJ | CAR | OAF | HAF | 63.7° | 179.3° |
| CAR | CAJ | HAJ1 | HAJ2 | 120.2° | 120.0° |
| CAR | CAJ | CAP | HAP | 56.2° | 49.2° |
| OAB | CAL | OAC | HAC | 0.0° | 0.0° |
| CAJ | CAP | OAD | CAQ | 119.8° | 119.3° |
| CAJ | CAP | OAD | HAP | 118.9° | 120.2° |
| CAJ | CAP | CAQ | HAP | 119.0° | 119.9° |
| CAJ | CAP | CAQ | OAE | 167.6° | 169.7° |
| CAJ | CAP | CAQ | HAQ | 80.7° | 69.8° |
| CAP | CAJ | HAJ1 | HAJ2 | 120.2° | 120.1° |
| CAJ | CAP | OAD | HAD | 147.2° | 180.0° |
| OAD | CAP | CAQ | HAP | 122.0° | 120.3° |
| OAD | CAP | CAQ | OAE | 73.3° | 70.5° |
| OAD | CAP | CAQ | HAQ | 38.3° | 50.0° |
| OAD | CAP | CAJ | HAJ1 | 58.3° | 49.5° |
| OAD | CAP | CAJ | HAJ2 | 61.5° | 70.5° |
| CAP | CAQ | OAE | HAQ | 109.9° | 120.5° |
| CAQ | CAP | CAJ | HAJ1 | 174.8° | 169.2° |
| CAQ | CAP | CAJ | HAJ2 | 55.0° | 49.2° |
| CAQ | CAP | OAD | HAD | 92.9° | 60.7° |
| CAP | CAQ | OAE | HAE | 87.6° | 179.2° |
| OAE | CAQ | CAP | HAP | 48.6° | 49.8° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAA1 | CAA | CAG | HAG | 89.0° | 120.0° |
| HAA2 | CAA | CAG | HAG | 151.0° | 0.1° |
| HAA3 | CAA | CAG | HAG | 31.0° | 119.9° |
| HAG | CAG | CAH | HAH | 179.2° | 179.9° |
| HAQ | CAQ | CAP | HAP | 160.3° | 170.3° |
| HAQ | CAQ | OAE | HAE | 162.5° | 60.3° |
| HAJ1 | CAJ | CAP | HAP | 63.8° | 70.7° |
| HAJ2 | CAJ | CAP | HAP | 176.4° | 169.2° |
| HAP | CAP | OAD | HAD | 28.3° | 59.8° |
