DKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAF | CAU | sing | 1.35Å | 1.35Å | |
| CAU | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAU | CAZ | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAH | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAV | FAG | sing | 1.35Å | 1.34Å | |
| CAV | CAZ | doub | 1.39Å | 1.41Å | Aromatic |
| CAZ | NAQ | sing | 1.40Å | 1.36Å | |
| NAQ | CAS | sing | 1.35Å | 1.32Å | |
| NAQ | HAQ | sing | 0.97Å | 1.00Å | |
| CAS | SAE | doub | 1.71Å | 1.71Å | |
| CAS | NBA | sing | 1.35Å | 1.35Å | |
| NBA | NAP | sing | 1.40Å | 1.23Å | Aromatic |
| NBA | CAT | sing | 1.36Å | 1.36Å | Aromatic |
| NAP | CAX | doub | 1.31Å | 1.34Å | Aromatic |
| CAT | NAA | sing | 1.38Å | 1.35Å | |
| CAT | NAO | doub | 1.32Å | 1.31Å | Aromatic |
| NAA | HAA1 | sing | 0.97Å | 1.00Å | |
| NAA | HAA2 | sing | 0.97Å | 1.00Å | |
| NAO | CAX | sing | 1.34Å | 1.32Å | Aromatic |
| CAX | NAR | sing | 1.39Å | 1.31Å | |
| NAR | CAW | sing | 1.40Å | 1.33Å | |
| NAR | HAR | sing | 0.97Å | 1.00Å | |
| CAW | CAL | doub | 1.39Å | 1.38Å | Aromatic |
| CAW | CAK | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAN | CAY | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAK | CAM | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAM | CAY | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAY | SBB | sing | 1.76Å | 1.77Å | |
| SBB | OAC | doub | 1.42Å | 1.50Å | |
| SBB | OAD | doub | 1.42Å | 1.51Å | |
| SBB | NAB | sing | 1.66Å | 1.70Å | |
| NAB | HAB1 | sing | 0.97Å | 1.00Å | |
| NAB | HAB2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAF | CAU | CAI | 121.2° | 120.0° |
| FAF | CAU | CAZ | 118.2° | 120.1° |
| CAI | CAU | CAZ | 120.6° | 119.9° |
| CAU | CAI | CAH | 119.8° | 120.1° |
| CAU | CAI | HAI | 120.1° | 119.9° |
| CAU | CAZ | CAV | 119.3° | 119.9° |
| CAU | CAZ | NAQ | 115.2° | 120.1° |
| CAH | CAI | HAI | 120.1° | 120.0° |
| CAI | CAH | CAJ | 120.6° | 120.2° |
| CAI | CAH | HAH | 119.7° | 119.9° |
| CAJ | CAH | HAH | 119.7° | 119.9° |
| CAH | CAJ | CAV | 119.1° | 120.1° |
| CAH | CAJ | HAJ | 120.4° | 120.0° |
| CAV | CAJ | HAJ | 120.4° | 119.9° |
| CAJ | CAV | FAG | 117.3° | 120.1° |
| CAJ | CAV | CAZ | 120.5° | 119.9° |
| FAG | CAV | CAZ | 122.1° | 120.0° |
| CAV | CAZ | NAQ | 125.4° | 120.1° |
| CAZ | NAQ | CAS | 126.3° | 120.0° |
| CAZ | NAQ | HAQ | 116.8° | 120.0° |
| CAS | NAQ | HAQ | 116.9° | 120.0° |
| NAQ | CAS | SAE | 120.7° | 120.0° |
| NAQ | CAS | NBA | 119.3° | 120.0° |
| SAE | CAS | NBA | 120.1° | 120.0° |
| CAS | NBA | NAP | 121.5° | 126.8° |
| CAS | NBA | CAT | 128.5° | 126.8° |
| NAP | NBA | CAT | 109.9° | 106.3° |
| NBA | NAP | CAX | 106.9° | 107.0° |
| NBA | CAT | NAA | 131.6° | 126.1° |
| NBA | CAT | NAO | 108.0° | 107.8° |
| NAP | CAX | NAO | 110.8° | 109.3° |
| NAP | CAX | NAR | 128.6° | 125.4° |
| NAA | CAT | NAO | 120.4° | 126.1° |
| CAT | NAA | HAA1 | 123.6° | 120.0° |
| CAT | NAA | HAA2 | 112.8° | 120.0° |
| CAT | NAO | CAX | 104.5° | 109.7° |
| HAA1 | NAA | HAA2 | 123.6° | 120.0° |
| NAO | CAX | NAR | 120.6° | 125.4° |
| CAX | NAR | CAW | 127.5° | 120.0° |
| CAX | NAR | HAR | 116.3° | 120.0° |
| CAW | NAR | HAR | 116.3° | 120.0° |
| NAR | CAW | CAL | 123.6° | 120.1° |
| NAR | CAW | CAK | 115.8° | 120.1° |
| CAL | CAW | CAK | 120.6° | 119.8° |
| CAW | CAL | CAN | 118.7° | 119.9° |
| CAW | CAL | HAL | 120.6° | 120.0° |
| CAW | CAK | CAM | 121.0° | 119.9° |
| CAW | CAK | HAK | 119.5° | 120.1° |
| CAN | CAL | HAL | 120.6° | 120.1° |
| CAL | CAN | CAY | 120.5° | 120.1° |
| CAL | CAN | HAN | 119.8° | 120.0° |
| CAY | CAN | HAN | 119.8° | 119.9° |
| CAN | CAY | CAM | 120.6° | 120.1° |
| CAN | CAY | SBB | 118.5° | 119.9° |
| CAM | CAK | HAK | 119.5° | 120.0° |
| CAK | CAM | CAY | 118.6° | 120.1° |
| CAK | CAM | HAM | 120.7° | 120.0° |
| CAY | CAM | HAM | 120.7° | 119.9° |
| CAM | CAY | SBB | 120.9° | 120.0° |
| CAY | SBB | OAC | 108.2° | 105.8° |
| CAY | SBB | OAD | 110.4° | 105.8° |
| CAY | SBB | NAB | 104.1° | 107.3° |
| OAC | SBB | OAD | 113.1° | 125.4° |
| OAC | SBB | NAB | 107.6° | 105.8° |
| OAD | SBB | NAB | 113.0° | 105.8° |
| SBB | NAB | HAB1 | 109.5° | 120.0° |
| SBB | NAB | HAB2 | 109.5° | 120.0° |
| HAB1 | NAB | HAB2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAF | CAU | CAI | CAZ | 178.5° | 179.3° |
| FAF | CAU | CAI | CAH | 177.5° | 180.0° |
| FAF | CAU | CAI | HAI | 2.5° | 0.4° |
| FAF | CAU | CAZ | CAV | 178.4° | 180.0° |
| FAF | CAU | CAZ | NAQ | 3.5° | 0.4° |
| CAU | CAI | CAH | HAI | 180.0° | 179.7° |
| CAU | CAI | CAH | CAJ | 1.6° | 0.3° |
| CAU | CAI | CAH | HAH | 178.4° | 179.7° |
| CAI | CAU | CAZ | CAV | 0.2° | 0.6° |
| CAI | CAU | CAZ | NAQ | 177.9° | 179.7° |
| CAZ | CAU | CAI | CAH | 1.0° | 0.6° |
| CAZ | CAU | CAI | HAI | 178.9° | 179.7° |
| CAU | CAZ | CAV | CAJ | 0.2° | 0.3° |
| CAU | CAZ | CAV | FAG | 178.8° | 179.7° |
| CAU | CAZ | CAV | NAQ | 177.9° | 179.7° |
| CAU | CAZ | NAQ | CAS | 109.1° | 95.8° |
| CAU | CAZ | NAQ | HAQ | 70.9° | 84.2° |
| CAI | CAH | CAJ | HAH | 180.0° | 180.0° |
| CAI | CAH | CAJ | CAV | 1.2° | 0.0° |
| CAI | CAH | CAJ | HAJ | 178.8° | 180.0° |
| HAI | CAI | CAH | CAJ | 178.4° | 180.0° |
| HAI | CAI | CAH | HAH | 1.6° | 0.0° |
| CAH | CAJ | CAV | HAJ | 180.0° | 180.0° |
| CAH | CAJ | CAV | FAG | 178.4° | 180.0° |
| CAH | CAJ | CAV | CAZ | 0.3° | 0.0° |
| HAH | CAH | CAJ | CAV | 178.8° | 180.0° |
| HAH | CAH | CAJ | HAJ | 1.2° | 0.0° |
| CAJ | CAV | FAG | CAZ | 178.6° | 180.0° |
| CAJ | CAV | CAZ | NAQ | 178.1° | 180.0° |
| HAJ | CAJ | CAV | FAG | 1.7° | 0.0° |
| HAJ | CAJ | CAV | CAZ | 179.7° | 180.0° |
| FAG | CAV | CAZ | NAQ | 3.3° | 0.0° |
| CAV | CAZ | NAQ | CAS | 73.0° | 84.5° |
| CAV | CAZ | NAQ | HAQ | 107.0° | 95.5° |
| CAZ | NAQ | CAS | HAQ | 180.0° | 180.0° |
| CAZ | NAQ | CAS | SAE | 0.3° | 6.0° |
| CAZ | NAQ | CAS | NBA | 178.5° | 174.0° |
| NAQ | CAS | SAE | NBA | 178.3° | 180.0° |
| NAQ | CAS | NBA | NAP | 12.2° | 23.7° |
| NAQ | CAS | NBA | CAT | 162.9° | 155.9° |
| HAQ | NAQ | CAS | SAE | 179.8° | 174.0° |
| HAQ | NAQ | CAS | NBA | 1.5° | 6.0° |
| SAE | CAS | NBA | NAP | 169.5° | 156.3° |
| SAE | CAS | NBA | CAT | 15.3° | 24.1° |
| CAS | NBA | NAP | CAT | 176.0° | 179.6° |
| CAS | NBA | NAP | CAX | 177.1° | 180.0° |
| CAS | NBA | CAT | NAA | 4.0° | 0.2° |
| CAS | NBA | CAT | NAO | 176.5° | 180.0° |
| NAP | NBA | CAT | NAA | 179.7° | 179.8° |
| NAP | NBA | CAT | NAO | 0.9° | 0.4° |
| NBA | NAP | CAX | NAO | 1.1° | 0.2° |
| NBA | NAP | CAX | NAR | 178.6° | 179.8° |
| CAT | NBA | NAP | CAX | 1.1° | 0.4° |
| NBA | CAT | NAA | NAO | 179.4° | 179.7° |
| NBA | CAT | NAA | HAA1 | 0.0° | 163.0° |
| NBA | CAT | NAA | HAA2 | 180.0° | 17.2° |
| NBA | CAT | NAO | CAX | 0.2° | 0.2° |
| NAP | CAX | NAO | CAT | 0.5° | 0.0° |
| NAP | CAX | NAO | NAR | 177.8° | 180.0° |
| NAP | CAX | NAR | CAW | 19.0° | 168.9° |
| NAP | CAX | NAR | HAR | 160.9° | 11.2° |
| CAT | NAA | HAA1 | HAA2 | 180.0° | 179.8° |
| NAA | CAT | NAO | CAX | 179.7° | 180.0° |
| NAO | CAT | NAA | HAA1 | 179.4° | 16.7° |
| NAO | CAT | NAA | HAA2 | 0.6° | 163.1° |
| CAT | NAO | CAX | NAR | 178.3° | 180.0° |
| NAO | CAX | NAR | CAW | 163.6° | 11.1° |
| NAO | CAX | NAR | HAR | 16.4° | 168.8° |
| CAX | NAR | CAW | HAR | 180.0° | 179.9° |
| CAX | NAR | CAW | CAL | 19.7° | 15.5° |
| CAX | NAR | CAW | CAK | 162.7° | 164.8° |
| NAR | CAW | CAL | CAK | 177.5° | 179.7° |
| NAR | CAW | CAL | CAN | 177.2° | 180.0° |
| NAR | CAW | CAL | HAL | 2.8° | 0.0° |
| NAR | CAW | CAK | CAM | 177.9° | 179.7° |
| NAR | CAW | CAK | HAK | 2.1° | 0.3° |
| HAR | NAR | CAW | CAL | 160.3° | 164.6° |
| HAR | NAR | CAW | CAK | 17.3° | 15.1° |
| CAW | CAL | CAN | HAL | 180.0° | 180.0° |
| CAW | CAL | CAN | CAY | 1.2° | 0.0° |
| CAW | CAL | CAN | HAN | 178.8° | 180.0° |
| CAL | CAW | CAK | CAM | 0.3° | 0.5° |
| CAL | CAW | CAK | HAK | 179.7° | 180.0° |
| CAK | CAW | CAL | CAN | 0.3° | 0.2° |
| CAK | CAW | CAL | HAL | 179.7° | 179.7° |
| CAW | CAK | CAM | HAK | 180.0° | 179.4° |
| CAW | CAK | CAM | CAY | 0.1° | 0.6° |
| CAW | CAK | CAM | HAM | 179.9° | 179.7° |
| CAL | CAN | CAY | HAN | 180.0° | 180.0° |
| CAL | CAN | CAY | CAM | 1.6° | 0.0° |
| CAL | CAN | CAY | SBB | 179.2° | 179.9° |
| HAL | CAL | CAN | CAY | 178.8° | 180.0° |
| HAL | CAL | CAN | HAN | 1.2° | 0.0° |
| CAN | CAY | CAM | CAK | 1.0° | 0.3° |
| CAN | CAY | CAM | SBB | 177.5° | 179.9° |
| CAN | CAY | CAM | HAM | 178.9° | 179.9° |
| CAN | CAY | SBB | OAC | 158.5° | 22.5° |
| CAN | CAY | SBB | OAD | 77.2° | 157.4° |
| CAN | CAY | SBB | NAB | 44.3° | 90.1° |
| HAN | CAN | CAY | CAM | 178.4° | 180.0° |
| HAN | CAN | CAY | SBB | 0.9° | 0.0° |
| CAK | CAM | CAY | HAM | 180.0° | 179.7° |
| CAK | CAM | CAY | SBB | 178.5° | 179.8° |
| HAK | CAK | CAM | CAY | 179.9° | 180.0° |
| HAK | CAK | CAM | HAM | 0.1° | 0.2° |
| CAM | CAY | SBB | OAC | 19.0° | 157.4° |
| CAM | CAY | SBB | OAD | 105.3° | 22.5° |
| CAM | CAY | SBB | NAB | 133.2° | 90.0° |
| HAM | CAM | CAY | SBB | 1.5° | 0.0° |
| CAY | SBB | OAC | OAD | 122.7° | 123.2° |
| CAY | SBB | OAC | NAB | 111.9° | 113.7° |
| CAY | SBB | OAD | NAB | 116.1° | 113.7° |
| CAY | SBB | NAB | HAB1 | 13.7° | 150.0° |
| CAY | SBB | NAB | HAB2 | 106.3° | 30.1° |
| OAC | SBB | OAD | NAB | 122.5° | 123.2° |
| OAC | SBB | NAB | HAB1 | 101.0° | 97.4° |
| OAC | SBB | NAB | HAB2 | 139.0° | 82.5° |
| OAD | SBB | NAB | HAB1 | 133.5° | 37.4° |
| OAD | SBB | NAB | HAB2 | 13.5° | 142.6° |
| SBB | NAB | HAB1 | HAB2 | 120.0° | 179.9° |
