ODR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAA | sing | 1.53Å | 1.52Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| OAC | CAB | sing | 1.43Å | 1.45Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAD | OAC | sing | 1.36Å | 1.36Å | |
| CAE | CAD | doub | 1.39Å | 1.38Å | Aromatic |
| CAD | CAI | sing | 1.39Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAQ | CAF | sing | 1.51Å | 1.55Å | |
| CAF | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAH | sing | 1.39Å | 1.41Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | CAJ | sing | 1.49Å | 1.41Å | |
| CAH | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAO | CAJ | doub | 1.37Å | 1.40Å | Aromatic |
| CAJ | CAK | sing | 1.42Å | 1.41Å | Aromatic |
| CAK | NAM | doub | 1.30Å | 1.33Å | Aromatic |
| CAK | CAL | sing | 1.51Å | 1.52Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAL | HALB | sing | 1.09Å | 1.10Å | |
| OAN | NAM | sing | 1.21Å | 1.40Å | Aromatic |
| CAO | OAN | sing | 1.34Å | 1.37Å | Aromatic |
| CAP | CAO | sing | 1.51Å | 1.54Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| CAP | HAPB | sing | 1.09Å | 1.10Å | |
| OAR | CAQ | sing | 1.43Å | 1.41Å | |
| CAS | CAQ | sing | 1.53Å | 1.51Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| OAR | HOAR | sing | 0.97Å | 0.95Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAS | HASA | sing | 1.09Å | 1.10Å | |
| CAS | HASB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAA | HAA | 109.5° | 109.4° |
| CAB | CAA | HAAA | 109.5° | 109.4° |
| CAB | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAB | OAC | 106.4° | 109.5° |
| CAA | CAB | HAB | 110.5° | 109.5° |
| CAA | CAB | HABA | 110.5° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| OAC | CAB | HAB | 110.5° | 109.4° |
| OAC | CAB | HABA | 110.5° | 109.5° |
| CAB | OAC | CAD | 115.1° | 117.0° |
| HAB | CAB | HABA | 108.4° | 109.4° |
| OAC | CAD | CAE | 114.5° | 120.0° |
| OAC | CAD | CAI | 126.2° | 120.0° |
| CAE | CAD | CAI | 119.3° | 120.0° |
| CAD | CAE | CAF | 122.4° | 120.2° |
| CAD | CAE | HAE | 118.8° | 119.9° |
| CAD | CAI | CAH | 119.9° | 119.8° |
| CAD | CAI | HAI | 120.1° | 120.1° |
| CAF | CAE | HAE | 118.8° | 119.9° |
| CAE | CAF | CAQ | 114.6° | 119.9° |
| CAE | CAF | CAG | 118.7° | 120.2° |
| CAQ | CAF | CAG | 126.7° | 120.0° |
| CAF | CAQ | OAR | 116.3° | 109.5° |
| CAF | CAQ | CAS | 109.1° | 109.5° |
| CAF | CAQ | HAQ | 104.9° | 109.4° |
| CAF | CAG | CAH | 119.8° | 120.0° |
| CAF | CAG | HAG | 120.1° | 120.0° |
| CAH | CAG | HAG | 120.1° | 120.1° |
| CAG | CAH | CAJ | 118.4° | 120.0° |
| CAG | CAH | CAI | 119.9° | 119.9° |
| CAJ | CAH | CAI | 121.5° | 120.1° |
| CAH | CAJ | CAO | 129.9° | 128.1° |
| CAH | CAJ | CAK | 125.2° | 128.1° |
| CAH | CAI | HAI | 120.1° | 120.1° |
| CAO | CAJ | CAK | 104.5° | 103.7° |
| CAJ | CAO | OAN | 108.6° | 106.2° |
| CAJ | CAO | CAP | 128.6° | 126.9° |
| CAJ | CAK | NAM | 111.6° | 106.2° |
| CAJ | CAK | CAL | 130.3° | 126.9° |
| NAM | CAK | CAL | 118.1° | 126.8° |
| CAK | NAM | OAN | 106.3° | 112.0° |
| CAK | CAL | HAL | 109.5° | 109.5° |
| CAK | CAL | HALA | 109.4° | 109.5° |
| CAK | CAL | HALB | 109.5° | 109.5° |
| HAL | CAL | HALA | 109.5° | 109.4° |
| HAL | CAL | HALB | 109.4° | 109.5° |
| HALA | CAL | HALB | 109.4° | 109.5° |
| NAM | OAN | CAO | 109.0° | 111.8° |
| OAN | CAO | CAP | 122.8° | 126.8° |
| CAO | CAP | HAP | 109.5° | 109.5° |
| CAO | CAP | HAPA | 109.4° | 109.5° |
| CAO | CAP | HAPB | 109.4° | 109.5° |
| HAP | CAP | HAPA | 109.5° | 109.4° |
| HAP | CAP | HAPB | 109.5° | 109.4° |
| HAPA | CAP | HAPB | 109.5° | 109.4° |
| OAR | CAQ | CAS | 109.3° | 109.5° |
| OAR | CAQ | HAQ | 104.7° | 109.5° |
| CAQ | OAR | HOAR | 109.5° | 114.0° |
| CAS | CAQ | HAQ | 112.6° | 109.5° |
| CAQ | CAS | HAS | 109.5° | 109.4° |
| CAQ | CAS | HASA | 109.5° | 109.5° |
| CAQ | CAS | HASB | 109.4° | 109.5° |
| HAS | CAS | HASA | 109.5° | 109.5° |
| HAS | CAS | HASB | 109.5° | 109.4° |
| HASA | CAS | HASB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAB | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAB | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAB | OAC | HAB | 120.0° | 120.0° |
| CAA | CAB | OAC | HABA | 120.0° | 120.1° |
| CAA | CAB | HAB | HABA | 121.3° | 120.0° |
| CAA | CAB | OAC | CAD | 177.0° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAB | OAC | 180.0° | 60.0° |
| HAA | CAA | CAB | HAB | 60.0° | 60.0° |
| HAA | CAA | CAB | HABA | 60.0° | 180.0° |
| HAAA | CAA | CAB | OAC | 60.0° | 60.0° |
| HAAA | CAA | CAB | HAB | 60.0° | 180.0° |
| HAAA | CAA | CAB | HABA | 180.0° | 60.0° |
| HAAB | CAA | CAB | OAC | 60.0° | 179.9° |
| HAAB | CAA | CAB | HAB | 180.0° | 60.0° |
| HAAB | CAA | CAB | HABA | 60.0° | 60.0° |
| OAC | CAB | HAB | HABA | 121.3° | 119.9° |
| CAB | OAC | CAD | CAE | 172.1° | 179.8° |
| CAB | OAC | CAD | CAI | 7.8° | 0.0° |
| HAB | CAB | OAC | CAD | 57.0° | 60.0° |
| HABA | CAB | OAC | CAD | 63.0° | 59.9° |
| OAC | CAD | CAE | CAI | 179.9° | 179.7° |
| OAC | CAD | CAE | CAF | 179.9° | 180.0° |
| OAC | CAD | CAE | HAE | 0.1° | 0.0° |
| OAC | CAD | CAI | CAH | 179.1° | 179.7° |
| OAC | CAD | CAI | HAI | 0.9° | 0.0° |
| CAD | CAE | CAF | HAE | 180.0° | 180.0° |
| CAD | CAE | CAF | CAQ | 179.4° | 180.0° |
| CAD | CAE | CAF | CAG | 0.9° | 0.0° |
| CAE | CAD | CAI | CAH | 1.0° | 0.5° |
| CAE | CAD | CAI | HAI | 179.0° | 179.7° |
| CAI | CAD | CAE | CAF | 0.0° | 0.3° |
| CAI | CAD | CAE | HAE | 180.0° | 179.8° |
| CAD | CAI | CAH | CAG | 1.1° | 0.5° |
| CAD | CAI | CAH | CAJ | 176.1° | 179.7° |
| CAD | CAI | CAH | HAI | 180.0° | 179.7° |
| CAE | CAF | CAQ | CAG | 179.6° | 180.0° |
| CAE | CAF | CAG | CAH | 0.8° | 0.0° |
| CAE | CAF | CAG | HAG | 179.2° | 180.0° |
| CAE | CAF | CAQ | OAR | 141.0° | 40.0° |
| CAE | CAF | CAQ | CAS | 95.0° | 80.0° |
| CAE | CAF | CAQ | HAQ | 25.8° | 160.0° |
| HAE | CAE | CAF | CAQ | 0.6° | 0.0° |
| HAE | CAE | CAF | CAG | 179.1° | 180.0° |
| CAQ | CAF | CAG | CAH | 179.6° | 180.0° |
| CAQ | CAF | CAG | HAG | 0.4° | 0.0° |
| CAF | CAQ | OAR | CAS | 124.0° | 120.0° |
| CAF | CAQ | OAR | HAQ | 115.2° | 119.9° |
| CAF | CAQ | CAS | HAQ | 116.0° | 120.0° |
| CAF | CAQ | OAR | HOAR | 180.0° | 180.0° |
| CAF | CAQ | CAS | HAS | 180.0° | 60.0° |
| CAF | CAQ | CAS | HASA | 60.0° | 180.0° |
| CAF | CAQ | CAS | HASB | 60.0° | 59.9° |
| CAF | CAG | CAH | HAG | 180.0° | 180.0° |
| CAF | CAG | CAH | CAJ | 175.3° | 180.0° |
| CAF | CAG | CAH | CAI | 0.2° | 0.3° |
| CAG | CAF | CAQ | OAR | 38.7° | 140.0° |
| CAG | CAF | CAQ | CAS | 85.4° | 100.0° |
| CAG | CAF | CAQ | HAQ | 153.8° | 20.0° |
| CAG | CAH | CAJ | CAI | 175.0° | 179.7° |
| CAG | CAH | CAI | HAI | 178.8° | 179.7° |
| CAG | CAH | CAJ | CAO | 51.0° | 65.4° |
| CAG | CAH | CAJ | CAK | 121.3° | 115.0° |
| HAG | CAG | CAH | CAJ | 4.7° | 0.0° |
| HAG | CAG | CAH | CAI | 179.8° | 179.7° |
| CAJ | CAH | CAI | HAI | 3.9° | 0.0° |
| CAH | CAJ | CAO | CAK | 173.5° | 179.7° |
| CAH | CAJ | CAK | NAM | 176.0° | 179.9° |
| CAH | CAJ | CAK | CAL | 4.7° | 0.0° |
| CAH | CAJ | CAO | OAN | 175.5° | 179.9° |
| CAH | CAJ | CAO | CAP | 6.7° | 0.1° |
| CAI | CAH | CAJ | CAO | 134.0° | 114.9° |
| CAI | CAH | CAJ | CAK | 53.7° | 64.7° |
| CAO | CAJ | CAK | NAM | 2.1° | 0.3° |
| CAO | CAJ | CAK | CAL | 178.6° | 179.7° |
| CAJ | CAO | OAN | NAM | 1.4° | 0.4° |
| CAJ | CAO | OAN | CAP | 177.9° | 179.8° |
| CAJ | CAO | CAP | HAP | 177.5° | 89.9° |
| CAJ | CAO | CAP | HAPA | 57.5° | 150.0° |
| CAJ | CAO | CAP | HAPB | 62.5° | 30.1° |
| CAJ | CAK | NAM | CAL | 179.4° | 180.0° |
| CAJ | CAK | CAL | HAL | 179.3° | 90.0° |
| CAJ | CAK | CAL | HALA | 60.7° | 150.0° |
| CAJ | CAK | CAL | HALB | 59.3° | 30.0° |
| CAJ | CAK | NAM | OAN | 1.3° | 0.0° |
| CAK | CAJ | CAO | OAN | 2.0° | 0.4° |
| CAK | CAJ | CAO | CAP | 179.8° | 179.8° |
| NAM | CAK | CAL | HAL | 0.0° | 89.9° |
| NAM | CAK | CAL | HALA | 120.0° | 30.0° |
| NAM | CAK | CAL | HALB | 120.0° | 150.0° |
| CAK | NAM | OAN | CAO | 0.0° | 0.3° |
| CAK | CAL | HAL | HALA | 120.0° | 120.0° |
| CAK | CAL | HAL | HALB | 120.0° | 120.0° |
| CAK | CAL | HALA | HALB | 120.0° | 120.0° |
| CAL | CAK | NAM | OAN | 179.3° | 180.0° |
| HAL | CAL | HALA | HALB | 120.0° | 120.0° |
| NAM | OAN | CAO | CAP | 179.3° | 179.7° |
| OAN | CAO | CAP | HAP | 0.0° | 89.9° |
| OAN | CAO | CAP | HAPA | 120.0° | 30.2° |
| OAN | CAO | CAP | HAPB | 120.0° | 150.2° |
| CAO | CAP | HAP | HAPA | 120.0° | 120.1° |
| CAO | CAP | HAP | HAPB | 120.0° | 120.0° |
| CAO | CAP | HAPA | HAPB | 120.0° | 120.0° |
| HAP | CAP | HAPA | HAPB | 120.0° | 119.9° |
| OAR | CAQ | CAS | HAQ | 115.9° | 120.1° |
| OAR | CAQ | CAS | HAS | 51.9° | 60.0° |
| OAR | CAQ | CAS | HASA | 171.9° | 60.0° |
| OAR | CAQ | CAS | HASB | 68.1° | 179.9° |
| CAS | CAQ | OAR | HOAR | 56.1° | 60.0° |
| CAQ | CAS | HAS | HASA | 120.0° | 120.0° |
| CAQ | CAS | HAS | HASB | 120.0° | 119.9° |
| CAQ | CAS | HASA | HASB | 120.0° | 120.0° |
| HAQ | CAQ | OAR | HOAR | 64.7° | 60.1° |
| HAQ | CAQ | CAS | HAS | 64.0° | 179.9° |
| HAQ | CAQ | CAS | HASA | 56.0° | 60.0° |
| HAQ | CAQ | CAS | HASB | 176.0° | 60.0° |
| HAS | CAS | HASA | HASB | 120.0° | 120.0° |






