XDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAU | sing | 1.53Å | 1.48Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | CAU | sing | 1.53Å | 1.50Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAM | OAC | sing | 1.36Å | 1.37Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAD | CAN | sing | 1.36Å | 1.39Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAO | BRAE | sing | 1.89Å | 1.96Å | |
| CAP | BRAF | sing | 1.89Å | 1.94Å | |
| BRAG | CAQ | sing | 1.89Å | 1.93Å | |
| BRAH | CAR | sing | 1.89Å | 1.95Å | |
| CAS | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAI | CAO | sing | 1.38Å | 1.41Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAS | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAQ | CAK | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAR | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | CAT | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAO | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAP | CAM | sing | 1.39Å | 1.38Å | Aromatic |
| CAN | CAR | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | CAQ | sing | 1.39Å | 1.38Å | Aromatic |
| CAU | CAS | sing | 1.51Å | 1.51Å | |
| CAT | CAU | sing | 1.51Å | 1.51Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAU | CAA | HAA | 109.5° | 109.5° |
| CAU | CAA | HAAA | 109.5° | 109.4° |
| CAU | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAU | CAB | 108.6° | 109.5° |
| CAA | CAU | CAS | 106.7° | 109.5° |
| CAA | CAU | CAT | 106.5° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CAU | CAB | HAB | 109.5° | 109.5° |
| CAU | CAB | HABA | 109.4° | 109.5° |
| CAU | CAB | HABB | 109.4° | 109.4° |
| CAB | CAU | CAS | 110.1° | 109.5° |
| CAB | CAU | CAT | 111.6° | 109.4° |
| HAB | CAB | HABA | 109.4° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.4° |
| CAM | OAC | HOAC | 109.5° | 114.0° |
| OAC | CAM | CAO | 120.8° | 120.1° |
| OAC | CAM | CAP | 117.9° | 120.0° |
| CAN | OAD | HOAD | 109.5° | 114.0° |
| OAD | CAN | CAR | 121.2° | 120.1° |
| OAD | CAN | CAQ | 119.2° | 120.1° |
| BRAE | CAO | CAI | 122.5° | 120.0° |
| BRAE | CAO | CAM | 118.7° | 120.0° |
| BRAF | CAP | CAJ | 121.4° | 120.0° |
| BRAF | CAP | CAM | 118.7° | 120.1° |
| BRAG | CAQ | CAK | 119.8° | 120.0° |
| BRAG | CAQ | CAN | 119.3° | 120.0° |
| BRAH | CAR | CAL | 122.8° | 120.0° |
| BRAH | CAR | CAN | 117.4° | 120.0° |
| CAS | CAI | CAO | 120.2° | 120.1° |
| CAS | CAI | HAI | 119.9° | 120.0° |
| CAI | CAS | CAJ | 119.5° | 120.1° |
| CAI | CAS | CAU | 122.2° | 119.9° |
| CAO | CAI | HAI | 119.9° | 119.9° |
| CAI | CAO | CAM | 118.8° | 119.9° |
| CAS | CAJ | CAP | 120.4° | 120.1° |
| CAS | CAJ | HAJ | 119.8° | 119.9° |
| CAJ | CAS | CAU | 118.3° | 119.9° |
| CAP | CAJ | HAJ | 119.8° | 120.0° |
| CAJ | CAP | CAM | 119.9° | 119.9° |
| CAQ | CAK | CAT | 120.4° | 120.1° |
| CAQ | CAK | HAK | 119.8° | 120.0° |
| CAK | CAQ | CAN | 120.9° | 119.9° |
| CAT | CAK | HAK | 119.8° | 119.9° |
| CAK | CAT | CAL | 119.4° | 120.1° |
| CAK | CAT | CAU | 118.2° | 120.0° |
| CAR | CAL | CAT | 119.9° | 120.1° |
| CAR | CAL | HAL | 120.1° | 120.0° |
| CAL | CAR | CAN | 119.8° | 119.9° |
| CAT | CAL | HAL | 120.1° | 119.9° |
| CAL | CAT | CAU | 122.5° | 120.0° |
| CAO | CAM | CAP | 121.3° | 119.9° |
| CAR | CAN | CAQ | 119.7° | 119.9° |
| CAS | CAU | CAT | 113.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAU | CAA | HAA | HAAA | 120.0° | 119.9° |
| CAU | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAU | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAU | CAB | CAS | 116.5° | 120.0° |
| CAA | CAU | CAB | CAT | 117.2° | 120.0° |
| CAA | CAU | CAB | HAB | 180.0° | 60.0° |
| CAA | CAU | CAB | HABA | 60.0° | 180.0° |
| CAA | CAU | CAB | HABB | 60.0° | 60.0° |
| CAA | CAU | CAS | CAI | 90.5° | 116.5° |
| CAA | CAU | CAS | CAJ | 87.8° | 63.5° |
| CAA | CAU | CAT | CAK | 157.3° | 174.7° |
| CAA | CAU | CAT | CAL | 22.0° | 5.3° |
| CAA | CAU | CAS | CAT | 116.8° | 120.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAU | CAB | 180.0° | 60.0° |
| HAA | CAA | CAU | CAS | 61.4° | 180.0° |
| HAA | CAA | CAU | CAT | 59.7° | 59.9° |
| HAAA | CAA | CAU | CAB | 60.0° | 180.0° |
| HAAA | CAA | CAU | CAS | 178.6° | 60.0° |
| HAAA | CAA | CAU | CAT | 60.4° | 60.0° |
| HAAB | CAA | CAU | CAB | 60.0° | 60.0° |
| HAAB | CAA | CAU | CAS | 58.6° | 60.0° |
| HAAB | CAA | CAU | CAT | 179.6° | 180.0° |
| CAU | CAB | HAB | HABA | 120.0° | 120.1° |
| CAU | CAB | HAB | HABB | 120.0° | 120.0° |
| CAU | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAU | CAS | CAI | 27.1° | 3.5° |
| CAB | CAU | CAS | CAJ | 154.6° | 176.6° |
| CAB | CAU | CAT | CAK | 38.9° | 65.3° |
| CAB | CAU | CAT | CAL | 140.4° | 114.7° |
| CAB | CAU | CAS | CAT | 125.5° | 120.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | CAU | CAS | 63.5° | 60.0° |
| HAB | CAB | CAU | CAT | 62.8° | 180.0° |
| HABA | CAB | CAU | CAS | 56.5° | 60.0° |
| HABA | CAB | CAU | CAT | 177.2° | 60.0° |
| HABB | CAB | CAU | CAS | 176.5° | 180.0° |
| HABB | CAB | CAU | CAT | 57.2° | 60.0° |
| OAC | CAM | CAO | BRAE | 0.0° | 0.0° |
| OAC | CAM | CAP | BRAF | 0.1° | 0.0° |
| OAC | CAM | CAO | CAI | 179.8° | 180.0° |
| OAC | CAM | CAP | CAJ | 180.0° | 180.0° |
| OAC | CAM | CAO | CAP | 179.9° | 179.5° |
| HOAC | OAC | CAM | CAO | 180.0° | 90.0° |
| HOAC | OAC | CAM | CAP | 0.0° | 89.5° |
| OAD | CAN | CAQ | BRAG | 0.2° | 0.2° |
| OAD | CAN | CAR | BRAH | 0.6° | 0.0° |
| OAD | CAN | CAQ | CAK | 179.7° | 179.7° |
| OAD | CAN | CAR | CAL | 179.9° | 180.0° |
| OAD | CAN | CAR | CAQ | 179.8° | 179.2° |
| HOAD | OAD | CAN | CAR | 180.0° | 90.0° |
| HOAD | OAD | CAN | CAQ | 0.1° | 89.2° |
| BRAE | CAO | CAI | CAS | 179.6° | 179.7° |
| BRAE | CAO | CAI | CAM | 179.8° | 180.0° |
| BRAE | CAO | CAI | HAI | 0.4° | 0.0° |
| BRAE | CAO | CAM | CAP | 180.0° | 179.5° |
| BRAF | CAP | CAJ | CAS | 179.5° | 179.7° |
| BRAF | CAP | CAJ | CAM | 179.9° | 180.0° |
| BRAF | CAP | CAJ | HAJ | 0.5° | 0.0° |
| BRAF | CAP | CAM | CAO | 180.0° | 179.5° |
| BRAG | CAQ | CAK | CAN | 179.9° | 180.0° |
| BRAG | CAQ | CAK | CAT | 179.8° | 180.0° |
| BRAG | CAQ | CAK | HAK | 0.3° | 0.3° |
| BRAG | CAQ | CAN | CAR | 180.0° | 179.5° |
| BRAH | CAR | CAL | CAN | 179.5° | 179.9° |
| BRAH | CAR | CAL | CAT | 179.9° | 179.5° |
| BRAH | CAR | CAL | HAL | 0.1° | 0.5° |
| BRAH | CAR | CAN | CAQ | 179.5° | 179.3° |
| CAS | CAI | CAO | HAI | 180.0° | 179.8° |
| CAI | CAS | CAJ | CAU | 178.4° | 180.0° |
| CAI | CAS | CAJ | CAP | 0.9° | 0.0° |
| CAI | CAS | CAJ | HAJ | 179.1° | 179.8° |
| CAS | CAI | CAO | CAM | 0.2° | 0.2° |
| CAI | CAS | CAU | CAT | 152.7° | 123.4° |
| CAO | CAI | CAS | CAJ | 0.7° | 0.0° |
| CAI | CAO | CAM | CAP | 0.1° | 0.5° |
| CAO | CAI | CAS | CAU | 179.0° | 180.0° |
| HAI | CAI | CAS | CAJ | 179.3° | 179.7° |
| HAI | CAI | CAO | CAM | 179.8° | 180.0° |
| HAI | CAI | CAS | CAU | 1.0° | 0.2° |
| CAS | CAJ | CAP | HAJ | 180.0° | 179.7° |
| CAS | CAJ | CAP | CAM | 0.6° | 0.3° |
| CAJ | CAS | CAU | CAT | 29.0° | 56.6° |
| CAJ | CAP | CAM | CAO | 0.1° | 0.5° |
| CAP | CAJ | CAS | CAU | 179.3° | 180.0° |
| HAJ | CAJ | CAP | CAM | 179.4° | 180.0° |
| HAJ | CAJ | CAS | CAU | 0.7° | 0.2° |
| CAQ | CAK | CAT | HAK | 180.0° | 179.7° |
| CAQ | CAK | CAT | CAL | 0.5° | 0.3° |
| CAK | CAQ | CAN | CAR | 0.1° | 0.5° |
| CAQ | CAK | CAT | CAU | 179.9° | 179.7° |
| CAK | CAT | CAL | CAR | 0.7° | 0.0° |
| CAK | CAT | CAL | CAU | 179.3° | 180.0° |
| CAK | CAT | CAL | HAL | 179.3° | 180.0° |
| CAT | CAK | CAQ | CAN | 0.1° | 0.0° |
| CAK | CAT | CAU | CAS | 85.8° | 54.7° |
| HAK | CAK | CAT | CAL | 179.4° | 180.0° |
| HAK | CAK | CAQ | CAN | 179.9° | 179.7° |
| HAK | CAK | CAT | CAU | 0.1° | 0.0° |
| CAR | CAL | CAT | HAL | 180.0° | 180.0° |
| CAL | CAR | CAN | CAQ | 0.0° | 0.8° |
| CAR | CAL | CAT | CAU | 179.9° | 180.0° |
| CAT | CAL | CAR | CAN | 0.5° | 0.6° |
| CAL | CAT | CAU | CAS | 94.9° | 125.3° |
| HAL | CAL | CAR | CAN | 179.5° | 179.4° |
| HAL | CAL | CAT | CAU | 0.1° | 0.0° |
