36K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAE | sing | 1.53Å | 1.53Å | |
| CAE | NAD | sing | 1.46Å | 1.46Å | |
| NAD | CAC | sing | 1.38Å | 1.37Å | Aromatic |
| NAD | CAM | sing | 1.37Å | 1.34Å | Aromatic |
| CAC | CAB | sing | 1.39Å | 1.36Å | Aromatic |
| CAC | CAK | doub | 1.40Å | 1.35Å | Aromatic |
| CAB | CAA | doub | 1.38Å | 1.40Å | Aromatic |
| CAA | CAI | sing | 1.39Å | 1.40Å | Aromatic |
| CAI | CAJ | doub | 1.38Å | 1.43Å | Aromatic |
| CAJ | CAK | sing | 1.40Å | 1.31Å | Aromatic |
| CAK | NAL | sing | 1.36Å | 1.37Å | Aromatic |
| NAL | CAM | doub | 1.31Å | 1.35Å | Aromatic |
| CAM | NAN | sing | 1.38Å | 1.36Å | |
| NAN | CAO | sing | 1.35Å | 1.34Å | |
| CAO | OAT | doub | 1.22Å | 1.23Å | |
| CAO | NAP | sing | 1.35Å | 1.42Å | |
| NAP | CAQ | sing | 1.40Å | 1.34Å | |
| CAQ | CAU | sing | 1.39Å | 1.40Å | Aromatic |
| CAQ | CAR | doub | 1.39Å | 1.40Å | Aromatic |
| CAU | CAV | doub | 1.38Å | 1.41Å | Aromatic |
| CAV | CAW | sing | 1.38Å | 1.37Å | Aromatic |
| CAW | CAS | doub | 1.38Å | 1.38Å | Aromatic |
| CAS | CAR | sing | 1.39Å | 1.39Å | Aromatic |
| CAR | OAG | sing | 1.36Å | 1.35Å | |
| OAG | CAH | sing | 1.43Å | 1.39Å | |
| CAF | HAF1 | sing | 1.09Å | 1.10Å | |
| CAF | HAF2 | sing | 1.09Å | 1.10Å | |
| CAF | HAF3 | sing | 1.09Å | 1.10Å | |
| CAE | HAE1 | sing | 1.09Å | 1.10Å | |
| CAE | HAE2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| NAN | HAN | sing | 0.97Å | 1.00Å | |
| NAP | HAP | sing | 0.97Å | 1.00Å | |
| CAU | HAU | sing | 1.08Å | 1.08Å | |
| CAV | HAV | sing | 1.08Å | 1.08Å | |
| CAW | HAW | sing | 1.08Å | 1.08Å | |
| CAS | HAS | sing | 1.08Å | 1.08Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| CAH | HAH3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAE | NAD | 106.5° | 109.5° |
| CAE | CAF | HAF1 | 109.5° | 109.5° |
| CAE | CAF | HAF2 | 109.5° | 109.4° |
| CAE | CAF | HAF3 | 109.5° | 109.4° |
| CAF | CAE | HAE1 | 110.2° | 109.4° |
| CAF | CAE | HAE2 | 110.2° | 109.4° |
| CAE | NAD | CAC | 116.2° | 126.4° |
| CAE | NAD | CAM | 134.3° | 126.3° |
| NAD | CAE | HAE1 | 110.2° | 109.5° |
| NAD | CAE | HAE2 | 110.2° | 109.5° |
| CAC | NAD | CAM | 109.4° | 107.3° |
| NAD | CAC | CAB | 128.8° | 133.9° |
| NAD | CAC | CAK | 105.9° | 106.2° |
| NAD | CAM | NAL | 108.3° | 109.9° |
| NAD | CAM | NAN | 123.0° | 125.1° |
| CAB | CAC | CAK | 125.2° | 119.9° |
| CAC | CAB | CAA | 118.0° | 119.8° |
| CAC | CAB | HAB | 121.0° | 120.1° |
| CAC | CAK | CAJ | 119.3° | 119.5° |
| CAC | CAK | NAL | 109.5° | 107.1° |
| CAB | CAA | CAI | 116.6° | 120.4° |
| CAA | CAB | HAB | 121.0° | 120.0° |
| CAB | CAA | HAA | 121.7° | 119.8° |
| CAA | CAI | CAJ | 121.7° | 120.5° |
| CAI | CAA | HAA | 121.7° | 119.8° |
| CAA | CAI | HAI | 119.1° | 119.8° |
| CAI | CAJ | CAK | 119.1° | 119.8° |
| CAJ | CAI | HAI | 119.1° | 119.7° |
| CAI | CAJ | HAJ | 120.4° | 120.1° |
| CAJ | CAK | NAL | 131.1° | 133.4° |
| CAK | CAJ | HAJ | 120.4° | 120.1° |
| CAK | NAL | CAM | 106.9° | 109.6° |
| NAL | CAM | NAN | 128.6° | 125.0° |
| CAM | NAN | CAO | 122.0° | 120.0° |
| CAM | NAN | HAN | 119.0° | 120.0° |
| NAN | CAO | OAT | 115.1° | 120.0° |
| NAN | CAO | NAP | 119.5° | 120.0° |
| CAO | NAN | HAN | 119.0° | 120.0° |
| OAT | CAO | NAP | 125.1° | 120.0° |
| CAO | NAP | CAQ | 124.5° | 120.0° |
| CAO | NAP | HAP | 117.8° | 120.0° |
| NAP | CAQ | CAU | 126.4° | 120.1° |
| NAP | CAQ | CAR | 115.6° | 120.1° |
| CAQ | NAP | HAP | 117.8° | 120.0° |
| CAU | CAQ | CAR | 118.0° | 119.8° |
| CAQ | CAU | CAV | 120.2° | 120.0° |
| CAQ | CAU | HAU | 119.9° | 120.0° |
| CAQ | CAR | CAS | 121.5° | 119.8° |
| CAQ | CAR | OAG | 114.2° | 120.1° |
| CAU | CAV | CAW | 120.4° | 120.1° |
| CAV | CAU | HAU | 119.9° | 120.1° |
| CAU | CAV | HAV | 119.8° | 119.9° |
| CAV | CAW | CAS | 120.1° | 120.2° |
| CAW | CAV | HAV | 119.8° | 120.0° |
| CAV | CAW | HAW | 120.0° | 119.9° |
| CAW | CAS | CAR | 119.7° | 120.0° |
| CAS | CAW | HAW | 119.9° | 120.0° |
| CAW | CAS | HAS | 120.1° | 120.0° |
| CAS | CAR | OAG | 124.3° | 120.1° |
| CAR | CAS | HAS | 120.1° | 120.0° |
| CAR | OAG | CAH | 122.8° | 117.0° |
| OAG | CAH | HAH1 | 109.5° | 109.4° |
| OAG | CAH | HAH2 | 109.5° | 109.5° |
| OAG | CAH | HAH3 | 109.5° | 109.5° |
| HAF1 | CAF | HAF2 | 109.4° | 109.5° |
| HAF1 | CAF | HAF3 | 109.5° | 109.5° |
| HAF2 | CAF | HAF3 | 109.5° | 109.4° |
| HAE1 | CAE | HAE2 | 109.5° | 109.5° |
| HAH1 | CAH | HAH2 | 109.4° | 109.5° |
| HAH1 | CAH | HAH3 | 109.5° | 109.4° |
| HAH2 | CAH | HAH3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAE | NAD | HAE1 | 119.5° | 120.0° |
| CAF | CAE | NAD | HAE2 | 119.5° | 120.0° |
| CAF | CAE | NAD | CAC | 89.2° | 90.0° |
| CAF | CAE | NAD | CAM | 94.6° | 90.3° |
| CAE | CAF | HAF1 | HAF2 | 120.0° | 120.0° |
| CAE | CAF | HAF1 | HAF3 | 120.0° | 120.0° |
| CAE | CAF | HAF2 | HAF3 | 120.0° | 119.9° |
| CAF | CAE | HAE1 | HAE2 | 121.4° | 120.0° |
| CAE | NAD | CAC | CAM | 177.2° | 179.8° |
| CAE | NAD | CAC | CAB | 2.3° | 0.1° |
| CAE | NAD | CAC | CAK | 179.2° | 180.0° |
| CAE | NAD | CAM | NAL | 178.0° | 179.8° |
| CAE | NAD | CAM | NAN | 6.4° | 0.0° |
| NAD | CAE | CAF | HAF1 | 180.0° | 60.0° |
| NAD | CAE | CAF | HAF2 | 60.0° | 180.0° |
| NAD | CAE | CAF | HAF3 | 60.0° | 60.0° |
| NAD | CAE | HAE1 | HAE2 | 121.4° | 120.0° |
| NAD | CAC | CAB | CAK | 176.3° | 179.9° |
| NAD | CAC | CAB | CAA | 178.8° | 180.0° |
| NAD | CAC | CAK | CAJ | 178.1° | 180.0° |
| NAD | CAC | CAK | NAL | 1.7° | 0.0° |
| CAC | NAD | CAM | NAL | 1.6° | 0.4° |
| CAC | NAD | CAM | NAN | 177.1° | 179.8° |
| CAC | NAD | CAE | HAE1 | 30.3° | 30.0° |
| CAC | NAD | CAE | HAE2 | 151.3° | 150.0° |
| NAD | CAC | CAB | HAB | 1.2° | 0.1° |
| CAM | NAD | CAC | CAB | 174.9° | 179.7° |
| CAM | NAD | CAC | CAK | 2.0° | 0.2° |
| NAD | CAM | NAL | CAK | 0.5° | 0.4° |
| NAD | CAM | NAL | NAN | 175.3° | 179.9° |
| NAD | CAM | NAN | CAO | 178.6° | 180.0° |
| CAM | NAD | CAE | HAE1 | 145.9° | 149.7° |
| CAM | NAD | CAE | HAE2 | 25.0° | 29.7° |
| NAD | CAM | NAN | HAN | 1.4° | 0.1° |
| CAC | CAB | CAA | HAB | 180.0° | 179.9° |
| CAC | CAB | CAA | CAI | 2.1° | 0.1° |
| CAB | CAC | CAK | CAJ | 1.1° | 0.0° |
| CAB | CAC | CAK | NAL | 175.3° | 180.0° |
| CAC | CAB | CAA | HAA | 177.9° | 180.0° |
| CAK | CAC | CAB | CAA | 2.5° | 0.1° |
| CAC | CAK | CAJ | CAI | 0.6° | 0.0° |
| CAC | CAK | CAJ | NAL | 175.6° | 180.0° |
| CAC | CAK | NAL | CAM | 0.8° | 0.3° |
| CAK | CAC | CAB | HAB | 177.5° | 180.0° |
| CAC | CAK | CAJ | HAJ | 179.4° | 180.0° |
| CAB | CAA | CAI | HAA | 180.0° | 180.0° |
| CAB | CAA | CAI | CAJ | 0.5° | 0.1° |
| CAB | CAA | CAI | HAI | 179.5° | 180.0° |
| CAA | CAI | CAJ | HAI | 180.0° | 179.9° |
| CAA | CAI | CAJ | CAK | 0.8° | 0.0° |
| CAI | CAA | CAB | HAB | 177.9° | 180.0° |
| CAA | CAI | CAJ | HAJ | 179.2° | 180.0° |
| CAI | CAJ | CAK | HAJ | 180.0° | 180.0° |
| CAI | CAJ | CAK | NAL | 176.1° | 180.0° |
| CAJ | CAI | CAA | HAA | 179.5° | 180.0° |
| CAJ | CAK | NAL | CAM | 176.7° | 179.7° |
| CAK | CAJ | CAI | HAI | 179.2° | 180.0° |
| CAK | NAL | CAM | NAN | 175.7° | 179.7° |
| NAL | CAK | CAJ | HAJ | 3.9° | 0.0° |
| NAL | CAM | NAN | CAO | 4.0° | 0.1° |
| NAL | CAM | NAN | HAN | 176.0° | 179.8° |
| CAM | NAN | CAO | HAN | 180.0° | 179.9° |
| CAM | NAN | CAO | OAT | 172.4° | 0.1° |
| CAM | NAN | CAO | NAP | 1.7° | 180.0° |
| NAN | CAO | OAT | NAP | 173.8° | 179.9° |
| NAN | CAO | NAP | CAQ | 177.7° | 175.6° |
| NAN | CAO | NAP | HAP | 2.3° | 4.4° |
| OAT | CAO | NAP | CAQ | 4.2° | 4.5° |
| OAT | CAO | NAN | HAN | 7.5° | 180.0° |
| OAT | CAO | NAP | HAP | 175.8° | 175.5° |
| CAO | NAP | CAQ | HAP | 180.0° | 180.0° |
| CAO | NAP | CAQ | CAU | 2.5° | 34.7° |
| CAO | NAP | CAQ | CAR | 175.2° | 145.6° |
| NAP | CAO | NAN | HAN | 178.3° | 0.1° |
| NAP | CAQ | CAU | CAR | 177.7° | 179.7° |
| NAP | CAQ | CAU | CAV | 179.6° | 180.0° |
| NAP | CAQ | CAR | CAS | 178.1° | 179.7° |
| NAP | CAQ | CAR | OAG | 1.4° | 0.0° |
| NAP | CAQ | CAU | HAU | 0.4° | 0.0° |
| CAQ | CAU | CAV | HAU | 180.0° | 180.0° |
| CAQ | CAU | CAV | CAW | 1.7° | 0.0° |
| CAU | CAQ | CAR | CAS | 0.2° | 0.6° |
| CAU | CAQ | CAR | OAG | 179.3° | 179.7° |
| CAU | CAQ | NAP | HAP | 177.5° | 145.3° |
| CAQ | CAU | CAV | HAV | 178.3° | 180.0° |
| CAR | CAQ | CAU | CAV | 1.9° | 0.3° |
| CAQ | CAR | CAS | CAW | 1.9° | 0.6° |
| CAQ | CAR | CAS | OAG | 179.4° | 179.7° |
| CAQ | CAR | OAG | CAH | 169.6° | 180.0° |
| CAR | CAQ | NAP | HAP | 4.8° | 34.3° |
| CAR | CAQ | CAU | HAU | 178.0° | 179.7° |
| CAQ | CAR | CAS | HAS | 178.1° | 179.7° |
| CAU | CAV | CAW | HAV | 180.0° | 179.9° |
| CAU | CAV | CAW | CAS | 0.3° | 0.1° |
| CAU | CAV | CAW | HAW | 179.7° | 180.0° |
| CAV | CAW | CAS | HAW | 180.0° | 180.0° |
| CAV | CAW | CAS | CAR | 2.1° | 0.3° |
| CAW | CAV | CAU | HAU | 178.2° | 179.9° |
| CAV | CAW | CAS | HAS | 177.9° | 180.0° |
| CAW | CAS | CAR | HAS | 180.0° | 179.7° |
| CAW | CAS | CAR | OAG | 178.7° | 179.7° |
| CAS | CAW | CAV | HAV | 179.7° | 180.0° |
| CAS | CAR | OAG | CAH | 10.9° | 0.2° |
| CAR | CAS | CAW | HAW | 177.9° | 179.7° |
| OAG | CAR | CAS | HAS | 1.3° | 0.0° |
| CAR | OAG | CAH | HAH1 | 180.0° | 60.0° |
| CAR | OAG | CAH | HAH2 | 60.0° | 180.0° |
| CAR | OAG | CAH | HAH3 | 60.0° | 60.0° |
| OAG | CAH | HAH1 | HAH2 | 120.0° | 120.0° |
| OAG | CAH | HAH1 | HAH3 | 120.0° | 120.0° |
| OAG | CAH | HAH2 | HAH3 | 120.0° | 120.1° |
| HAF1 | CAF | HAF2 | HAF3 | 120.0° | 120.0° |
| HAF1 | CAF | CAE | HAE1 | 60.5° | 180.0° |
| HAF1 | CAF | CAE | HAE2 | 60.5° | 60.0° |
| HAF2 | CAF | CAE | HAE1 | 59.5° | 59.9° |
| HAF2 | CAF | CAE | HAE2 | 179.5° | 60.1° |
| HAF3 | CAF | CAE | HAE1 | 179.5° | 60.0° |
| HAF3 | CAF | CAE | HAE2 | 59.5° | 180.0° |
| HAB | CAB | CAA | HAA | 2.1° | 0.1° |
| HAA | CAA | CAI | HAI | 0.5° | 0.1° |
| HAI | CAI | CAJ | HAJ | 0.8° | 0.1° |
| HAU | CAU | CAV | HAV | 1.7° | 0.0° |
| HAV | CAV | CAW | HAW | 0.3° | 0.1° |
| HAW | CAW | CAS | HAS | 2.1° | 0.0° |
| HAH1 | CAH | HAH2 | HAH3 | 120.0° | 120.0° |
