D04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | SAY | sing | 1.66Å | 1.64Å | |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAB | sing | 0.97Å | 1.00Å | |
| SAY | OAB | doub | 1.42Å | 1.46Å | |
| OAC | SAY | doub | 1.42Å | 1.43Å | |
| FAD | CAP | sing | 1.35Å | 1.35Å | |
| FAE | CAQ | sing | 1.35Å | 1.33Å | |
| CAR | FAF | sing | 1.35Å | 1.34Å | |
| FAG | CAS | sing | 1.35Å | 1.31Å | |
| CAT | CAH | doub | 1.35Å | 1.40Å | Aromatic |
| CAH | NAX | sing | 1.36Å | 1.35Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | CAI | sing | 1.53Å | 1.49Å | |
| CAI | CAK | sing | 1.53Å | 1.50Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAJ | CAL | sing | 1.53Å | 1.49Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAM | CAK | sing | 1.53Å | 1.50Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAL | CAW | sing | 1.53Å | 1.49Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAW | CAM | sing | 1.53Å | 1.49Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAT | NAN | sing | 1.34Å | 1.34Å | Aromatic |
| NAN | NAO | doub | 1.29Å | 1.37Å | Aromatic |
| NAX | NAO | sing | 1.29Å | 1.36Å | Aromatic |
| CAU | CAP | doub | 1.39Å | 1.38Å | Aromatic |
| CAP | CAR | sing | 1.39Å | 1.42Å | Aromatic |
| CAU | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
| CAQ | CAS | doub | 1.39Å | 1.40Å | Aromatic |
| CAR | CAV | doub | 1.38Å | 1.42Å | Aromatic |
| CAS | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAT | sing | 1.51Å | 1.50Å | |
| NAX | CAU | sing | 1.40Å | 1.44Å | Aromatic |
| CAV | SAY | sing | 1.76Å | 1.82Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SAY | NAA | HNAA | 109.5° | 120.0° |
| SAY | NAA | HNAB | 109.4° | 120.0° |
| NAA | SAY | OAB | 109.1° | 106.4° |
| NAA | SAY | OAC | 114.1° | 106.4° |
| NAA | SAY | CAV | 108.1° | 107.2° |
| HNAA | NAA | HNAB | 109.5° | 120.0° |
| OAB | SAY | OAC | 114.2° | 123.2° |
| OAB | SAY | CAV | 99.4° | 106.4° |
| OAC | SAY | CAV | 110.8° | 106.4° |
| FAD | CAP | CAU | 116.2° | 120.0° |
| FAD | CAP | CAR | 123.6° | 120.0° |
| FAE | CAQ | CAU | 117.4° | 120.1° |
| FAE | CAQ | CAS | 121.9° | 120.0° |
| FAF | CAR | CAP | 119.7° | 120.0° |
| FAF | CAR | CAV | 119.2° | 120.0° |
| FAG | CAS | CAQ | 119.1° | 120.0° |
| FAG | CAS | CAV | 118.9° | 119.9° |
| CAT | CAH | NAX | 106.9° | 106.0° |
| CAT | CAH | HAH | 126.6° | 127.0° |
| CAH | CAT | NAN | 108.4° | 106.5° |
| CAH | CAT | CAW | 128.6° | 126.7° |
| NAX | CAH | HAH | 126.5° | 127.0° |
| CAH | NAX | NAO | 108.5° | 108.1° |
| CAH | NAX | CAU | 132.5° | 126.0° |
| CAJ | CAI | CAK | 111.4° | 109.4° |
| CAJ | CAI | HAI | 108.8° | 109.5° |
| CAJ | CAI | HAIA | 108.8° | 109.5° |
| CAI | CAJ | CAL | 111.2° | 109.5° |
| CAI | CAJ | HAJ | 108.9° | 109.4° |
| CAI | CAJ | HAJA | 108.9° | 109.5° |
| CAK | CAI | HAI | 108.8° | 109.4° |
| CAK | CAI | HAIA | 108.8° | 109.5° |
| CAI | CAK | CAM | 113.5° | 109.5° |
| CAI | CAK | HAK | 108.1° | 109.5° |
| CAI | CAK | HAKA | 108.2° | 109.5° |
| HAI | CAI | HAIA | 110.1° | 109.5° |
| CAL | CAJ | HAJ | 108.9° | 109.5° |
| CAL | CAJ | HAJA | 108.9° | 109.5° |
| CAJ | CAL | CAW | 111.0° | 109.5° |
| CAJ | CAL | HAL | 109.0° | 109.5° |
| CAJ | CAL | HALA | 109.0° | 109.5° |
| HAJ | CAJ | HAJA | 110.0° | 109.5° |
| CAM | CAK | HAK | 108.1° | 109.4° |
| CAM | CAK | HAKA | 108.2° | 109.5° |
| CAK | CAM | CAW | 113.6° | 109.5° |
| CAK | CAM | HAM | 108.1° | 109.4° |
| CAK | CAM | HAMA | 108.1° | 109.4° |
| HAK | CAK | HAKA | 110.8° | 109.4° |
| CAW | CAL | HAL | 109.0° | 109.5° |
| CAW | CAL | HALA | 109.0° | 109.5° |
| CAL | CAW | CAM | 111.5° | 109.5° |
| CAL | CAW | CAT | 108.9° | 109.4° |
| CAL | CAW | HAW | 107.7° | 109.5° |
| HAL | CAL | HALA | 110.0° | 109.4° |
| CAW | CAM | HAM | 108.1° | 109.5° |
| CAW | CAM | HAMA | 108.1° | 109.5° |
| CAM | CAW | CAT | 107.0° | 109.5° |
| CAM | CAW | HAW | 109.6° | 109.5° |
| HAM | CAM | HAMA | 110.8° | 109.5° |
| CAT | NAN | NAO | 107.5° | 109.1° |
| NAN | CAT | CAW | 123.0° | 126.8° |
| NAN | NAO | NAX | 108.6° | 110.3° |
| NAO | NAX | CAU | 118.8° | 125.9° |
| CAU | CAP | CAR | 120.2° | 120.0° |
| CAP | CAU | CAQ | 118.9° | 119.9° |
| CAP | CAU | NAX | 119.2° | 120.1° |
| CAP | CAR | CAV | 121.2° | 120.0° |
| CAU | CAQ | CAS | 120.7° | 119.9° |
| CAQ | CAU | NAX | 121.6° | 120.0° |
| CAQ | CAS | CAV | 121.9° | 120.0° |
| CAR | CAV | CAS | 116.9° | 120.1° |
| CAR | CAV | SAY | 119.9° | 119.9° |
| CAS | CAV | SAY | 123.1° | 120.0° |
| CAT | CAW | HAW | 112.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAY | NAA | HNAA | HNAB | 120.0° | 179.8° |
| NAA | SAY | OAB | OAC | 129.0° | 123.0° |
| NAA | SAY | OAB | CAV | 113.0° | 114.1° |
| NAA | SAY | OAC | CAV | 122.3° | 114.1° |
| NAA | SAY | CAV | CAR | 53.9° | 90.0° |
| NAA | SAY | CAV | CAS | 129.6° | 90.0° |
| HNAA | NAA | SAY | OAB | 180.0° | 66.5° |
| HNAA | NAA | SAY | OAC | 50.9° | 66.4° |
| HNAA | NAA | SAY | CAV | 72.8° | 179.9° |
| HNAB | NAA | SAY | OAB | 60.0° | 113.3° |
| HNAB | NAA | SAY | OAC | 170.9° | 113.8° |
| HNAB | NAA | SAY | CAV | 47.2° | 0.3° |
| OAB | SAY | OAC | CAV | 111.2° | 122.9° |
| OAB | SAY | CAV | CAR | 59.9° | 23.6° |
| OAB | SAY | CAV | CAS | 116.6° | 156.4° |
| OAC | SAY | CAV | CAR | 179.6° | 156.5° |
| OAC | SAY | CAV | CAS | 3.9° | 23.6° |
| FAD | CAP | CAR | FAF | 1.4° | 0.0° |
| FAD | CAP | CAU | CAR | 179.4° | 179.7° |
| FAD | CAP | CAU | CAQ | 177.8° | 180.0° |
| FAD | CAP | CAR | CAV | 178.7° | 180.0° |
| FAD | CAP | CAU | NAX | 4.3° | 0.0° |
| FAE | CAQ | CAS | FAG | 3.9° | 0.0° |
| FAE | CAQ | CAU | CAP | 177.1° | 179.7° |
| FAE | CAQ | CAU | CAS | 178.5° | 179.7° |
| FAE | CAQ | CAS | CAV | 179.4° | 180.0° |
| FAE | CAQ | CAU | NAX | 3.8° | 0.3° |
| FAF | CAR | CAP | CAU | 178.0° | 179.7° |
| FAF | CAR | CAP | CAV | 179.9° | 179.9° |
| FAF | CAR | CAV | CAS | 179.7° | 180.0° |
| FAF | CAR | CAV | SAY | 3.0° | 0.0° |
| FAG | CAS | CAQ | CAU | 177.7° | 179.7° |
| FAG | CAS | CAQ | CAV | 176.7° | 180.0° |
| FAG | CAS | CAV | CAR | 178.6° | 179.8° |
| FAG | CAS | CAV | SAY | 4.9° | 0.3° |
| CAT | CAH | NAX | HAH | 180.0° | 179.7° |
| CAH | CAT | CAW | CAL | 142.7° | 85.0° |
| CAH | CAT | CAW | CAM | 96.6° | 35.0° |
| CAH | CAT | NAN | CAW | 178.8° | 180.0° |
| CAH | CAT | NAN | NAO | 0.7° | 0.2° |
| CAT | CAH | NAX | NAO | 1.9° | 0.3° |
| CAT | CAH | NAX | CAU | 177.0° | 179.7° |
| CAH | CAT | CAW | HAW | 23.6° | 155.0° |
| NAX | CAH | CAT | NAN | 1.6° | 0.0° |
| CAH | NAX | NAO | NAN | 1.6° | 0.4° |
| CAH | NAX | NAO | CAU | 175.9° | 180.0° |
| CAH | NAX | CAU | CAP | 70.3° | 180.0° |
| CAH | NAX | CAU | CAQ | 116.3° | 0.1° |
| NAX | CAH | CAT | CAW | 179.7° | 180.0° |
| HAH | CAH | CAT | NAN | 178.4° | 179.7° |
| HAH | CAH | NAX | NAO | 178.0° | 179.9° |
| HAH | CAH | CAT | CAW | 0.3° | 0.3° |
| HAH | CAH | NAX | CAU | 3.0° | 0.0° |
| CAJ | CAI | CAK | HAI | 120.0° | 120.0° |
| CAJ | CAI | CAK | HAIA | 120.0° | 120.0° |
| CAJ | CAI | HAI | HAIA | 119.2° | 120.1° |
| CAI | CAJ | CAL | HAJ | 120.0° | 119.9° |
| CAI | CAJ | CAL | HAJA | 120.0° | 120.0° |
| CAI | CAJ | HAJ | HAJA | 119.3° | 120.0° |
| CAJ | CAI | CAK | CAM | 26.7° | 60.0° |
| CAJ | CAI | CAK | HAK | 146.7° | 60.0° |
| CAJ | CAI | CAK | HAKA | 93.3° | 180.0° |
| CAI | CAJ | CAL | CAW | 67.2° | 60.0° |
| CAI | CAJ | CAL | HAL | 52.8° | 60.0° |
| CAI | CAJ | CAL | HALA | 172.8° | 180.0° |
| CAK | CAI | HAI | HAIA | 119.2° | 120.0° |
| CAK | CAI | CAJ | CAL | 32.3° | 60.0° |
| CAK | CAI | CAJ | HAJ | 152.3° | 180.0° |
| CAK | CAI | CAJ | HAJA | 87.7° | 60.0° |
| CAI | CAK | CAM | HAK | 120.0° | 120.0° |
| CAI | CAK | CAM | HAKA | 120.0° | 120.0° |
| CAI | CAK | HAK | HAKA | 118.4° | 120.1° |
| CAI | CAK | CAM | CAW | 56.9° | 60.0° |
| CAI | CAK | CAM | HAM | 63.1° | 180.0° |
| CAI | CAK | CAM | HAMA | 176.9° | 60.0° |
| HAI | CAI | CAJ | CAL | 152.3° | 180.0° |
| HAI | CAI | CAJ | HAJ | 87.7° | 60.1° |
| HAI | CAI | CAJ | HAJA | 32.3° | 59.9° |
| HAI | CAI | CAK | CAM | 93.3° | 180.0° |
| HAI | CAI | CAK | HAK | 26.7° | 60.0° |
| HAI | CAI | CAK | HAKA | 146.7° | 60.0° |
| HAIA | CAI | CAJ | CAL | 87.7° | 59.9° |
| HAIA | CAI | CAJ | HAJ | 32.3° | 60.0° |
| HAIA | CAI | CAJ | HAJA | 152.3° | 180.0° |
| HAIA | CAI | CAK | CAM | 146.7° | 60.0° |
| HAIA | CAI | CAK | HAK | 93.3° | 179.9° |
| HAIA | CAI | CAK | HAKA | 26.7° | 60.0° |
| CAL | CAJ | HAJ | HAJA | 119.3° | 120.1° |
| CAJ | CAL | CAW | HAL | 120.0° | 120.1° |
| CAJ | CAL | CAW | HALA | 120.0° | 120.0° |
| CAJ | CAL | HAL | HALA | 119.4° | 120.0° |
| CAJ | CAL | CAW | CAM | 36.6° | 60.0° |
| CAJ | CAL | CAW | CAT | 154.5° | 180.0° |
| CAJ | CAL | CAW | HAW | 83.7° | 60.0° |
| HAJ | CAJ | CAL | CAW | 172.7° | 180.0° |
| HAJ | CAJ | CAL | HAL | 67.2° | 59.9° |
| HAJ | CAJ | CAL | HALA | 52.8° | 60.0° |
| HAJA | CAJ | CAL | CAW | 52.7° | 60.0° |
| HAJA | CAJ | CAL | HAL | 172.8° | 180.0° |
| HAJA | CAJ | CAL | HALA | 67.2° | 60.0° |
| CAM | CAK | HAK | HAKA | 118.4° | 120.0° |
| CAK | CAM | CAW | CAL | 22.5° | 60.0° |
| CAK | CAM | CAW | HAM | 120.0° | 120.0° |
| CAK | CAM | CAW | HAMA | 120.0° | 120.0° |
| CAK | CAM | HAM | HAMA | 118.3° | 119.9° |
| CAK | CAM | CAW | CAT | 96.5° | 180.0° |
| CAK | CAM | CAW | HAW | 141.6° | 60.0° |
| HAK | CAK | CAM | CAW | 176.9° | 60.0° |
| HAK | CAK | CAM | HAM | 56.9° | 60.0° |
| HAK | CAK | CAM | HAMA | 63.1° | 180.0° |
| HAKA | CAK | CAM | CAW | 63.1° | 179.9° |
| HAKA | CAK | CAM | HAM | 176.9° | 59.9° |
| HAKA | CAK | CAM | HAMA | 56.9° | 60.0° |
| CAW | CAL | HAL | HALA | 119.4° | 120.0° |
| CAL | CAW | CAM | CAT | 119.0° | 120.0° |
| CAL | CAW | CAM | HAW | 119.2° | 120.1° |
| CAL | CAW | CAM | HAM | 97.6° | 180.0° |
| CAL | CAW | CAM | HAMA | 142.4° | 59.9° |
| CAL | CAW | CAT | NAN | 38.7° | 95.0° |
| CAL | CAW | CAT | HAW | 119.1° | 120.0° |
| HAL | CAL | CAW | CAM | 83.4° | 60.0° |
| HAL | CAL | CAW | CAT | 34.5° | 60.0° |
| HAL | CAL | CAW | HAW | 156.3° | 179.9° |
| HALA | CAL | CAW | CAM | 156.6° | 180.0° |
| HALA | CAL | CAW | CAT | 85.5° | 60.0° |
| HALA | CAL | CAW | HAW | 36.3° | 60.0° |
| CAW | CAM | HAM | HAMA | 118.3° | 120.1° |
| CAM | CAW | CAT | NAN | 82.0° | 145.0° |
| CAM | CAW | CAT | HAW | 120.2° | 120.0° |
| HAM | CAM | CAW | CAT | 143.5° | 60.1° |
| HAM | CAM | CAW | HAW | 21.6° | 59.9° |
| HAMA | CAM | CAW | CAT | 23.4° | 60.0° |
| HAMA | CAM | CAW | HAW | 98.4° | 180.0° |
| CAT | NAN | NAO | NAX | 0.5° | 0.4° |
| NAN | CAT | CAW | HAW | 157.8° | 25.0° |
| NAO | NAN | CAT | CAW | 179.5° | 179.8° |
| NAN | NAO | NAX | CAU | 177.4° | 179.5° |
| NAO | NAX | CAU | CAP | 104.3° | 0.0° |
| NAO | NAX | CAU | CAQ | 69.0° | 179.9° |
| CAP | CAU | CAQ | NAX | 173.3° | 180.0° |
| CAP | CAU | CAQ | CAS | 1.4° | 0.1° |
| CAU | CAP | CAR | CAV | 2.0° | 0.3° |
| CAR | CAP | CAU | CAQ | 2.8° | 0.3° |
| CAP | CAR | CAV | CAS | 0.4° | 0.1° |
| CAR | CAP | CAU | NAX | 176.3° | 179.7° |
| CAP | CAR | CAV | SAY | 177.0° | 180.0° |
| CAU | CAQ | CAS | CAV | 1.0° | 0.3° |
| CAQ | CAS | CAV | CAR | 1.8° | 0.3° |
| CAS | CAQ | CAU | NAX | 174.7° | 180.0° |
| CAQ | CAS | CAV | SAY | 178.4° | 179.7° |
| CAR | CAV | CAS | SAY | 176.5° | 180.0° |
