IYZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAK | sing | 1.53Å | 1.52Å | |
| CAJ | CAV | sing | 1.53Å | 1.53Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.11Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.12Å | |
| CAK | CAV | sing | 1.53Å | 1.53Å | |
| CAK | HAK1 | sing | 1.09Å | 1.12Å | |
| CAK | HAK2 | sing | 1.09Å | 1.11Å | |
| CAV | CAL | sing | 1.53Å | 1.53Å | |
| CAV | HAV | sing | 1.09Å | 1.12Å | |
| CAL | NAO | sing | 1.46Å | 1.47Å | |
| CAL | HAL1 | sing | 1.09Å | 1.12Å | |
| CAL | HAL2 | sing | 1.09Å | 1.12Å | |
| NAO | CAS | sing | 1.39Å | 1.31Å | |
| NAO | HAO | sing | 0.97Å | 1.02Å | |
| CAS | CAF | sing | 1.41Å | 1.38Å | Aromatic |
| CAS | NAN | doub | 1.31Å | 1.34Å | Aromatic |
| CAF | CAG | doub | 1.36Å | 1.38Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.10Å | |
| CAG | CAU | sing | 1.41Å | 1.37Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.10Å | |
| NAN | NAW | sing | 1.40Å | 1.23Å | Aromatic |
| NAW | CAU | sing | 1.37Å | 1.41Å | Aromatic |
| NAW | CAT | sing | 1.37Å | 1.36Å | Aromatic |
| CAU | NAM | doub | 1.33Å | 1.31Å | Aromatic |
| NAM | CAH | sing | 1.33Å | 1.32Å | Aromatic |
| CAH | CAT | doub | 1.38Å | 1.32Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.10Å | |
| CAT | CAR | sing | 1.48Å | 1.37Å | Aromatic |
| CAR | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAR | CAE | sing | 1.40Å | 1.39Å | Aromatic |
| CAI | CAQ | sing | 1.40Å | 1.37Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.10Å | |
| CAE | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.10Å | |
| CAC | CAD | sing | 1.38Å | 1.38Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.10Å | |
| CAD | CAQ | doub | 1.40Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.10Å | |
| CAQ | CAP | sing | 1.47Å | 1.50Å | |
| CAP | CAA | sing | 1.51Å | 1.53Å | |
| CAP | OAB | doub | 1.21Å | 1.22Å | |
| CAA | HAA1 | sing | 1.09Å | 1.12Å | |
| CAA | HAA2 | sing | 1.09Å | 1.11Å | |
| CAA | HAA3 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAJ | CAV | 60.1° | 60.0° |
| CAK | CAJ | HAJ1 | 135.0° | 117.5° |
| CAK | CAJ | HAJ2 | 135.0° | 117.4° |
| CAJ | CAK | CAV | 60.1° | 60.0° |
| CAJ | CAK | HAK1 | 135.0° | 117.5° |
| CAJ | CAK | HAK2 | 135.0° | 117.5° |
| CAV | CAJ | HAJ1 | 135.0° | 117.5° |
| CAV | CAJ | HAJ2 | 134.9° | 117.4° |
| CAJ | CAV | CAK | 59.9° | 60.0° |
| CAJ | CAV | CAL | 113.5° | 117.5° |
| CAJ | CAV | HAV | 118.8° | 117.4° |
| HAJ1 | CAJ | HAJ2 | 70.6° | 115.6° |
| CAV | CAK | HAK1 | 135.0° | 117.5° |
| CAV | CAK | HAK2 | 134.9° | 117.5° |
| CAK | CAV | CAL | 113.4° | 117.5° |
| CAK | CAV | HAV | 118.8° | 117.5° |
| HAK1 | CAK | HAK2 | 70.6° | 115.5° |
| CAL | CAV | HAV | 118.8° | 115.6° |
| CAV | CAL | NAO | 107.3° | 109.5° |
| CAV | CAL | HAL1 | 113.0° | 109.5° |
| CAV | CAL | HAL2 | 113.0° | 109.5° |
| NAO | CAL | HAL1 | 113.0° | 109.4° |
| NAO | CAL | HAL2 | 113.0° | 109.5° |
| CAL | NAO | CAS | 121.0° | 120.0° |
| CAL | NAO | HAO | 119.5° | 120.0° |
| HAL1 | CAL | HAL2 | 97.4° | 109.4° |
| CAS | NAO | HAO | 119.5° | 120.0° |
| NAO | CAS | CAF | 117.1° | 119.7° |
| NAO | CAS | NAN | 119.5° | 119.6° |
| CAF | CAS | NAN | 123.4° | 120.7° |
| CAS | CAF | CAG | 117.4° | 120.0° |
| CAS | CAF | HAF | 121.3° | 120.0° |
| CAS | NAN | NAW | 119.7° | 120.6° |
| CAG | CAF | HAF | 121.3° | 120.0° |
| CAF | CAG | CAU | 117.0° | 119.3° |
| CAF | CAG | HAG | 121.5° | 120.3° |
| CAU | CAG | HAG | 121.5° | 120.4° |
| CAG | CAU | NAW | 120.7° | 119.2° |
| CAG | CAU | NAM | 131.2° | 132.3° |
| NAN | NAW | CAU | 121.8° | 120.1° |
| NAN | NAW | CAT | 133.7° | 132.7° |
| CAU | NAW | CAT | 104.5° | 107.1° |
| NAW | CAU | NAM | 108.1° | 108.4° |
| NAW | CAT | CAH | 108.9° | 106.7° |
| NAW | CAT | CAR | 124.6° | 126.6° |
| CAU | NAM | CAH | 109.5° | 109.5° |
| NAM | CAH | CAT | 108.9° | 108.2° |
| NAM | CAH | HAH | 125.5° | 125.9° |
| CAT | CAH | HAH | 125.5° | 125.9° |
| CAH | CAT | CAR | 126.4° | 126.6° |
| CAT | CAR | CAI | 122.8° | 120.1° |
| CAT | CAR | CAE | 116.3° | 120.1° |
| CAI | CAR | CAE | 120.8° | 119.8° |
| CAR | CAI | CAQ | 117.3° | 119.7° |
| CAR | CAI | HAI | 121.4° | 120.1° |
| CAR | CAE | CAC | 121.3° | 120.2° |
| CAR | CAE | HAE | 119.3° | 119.9° |
| CAQ | CAI | HAI | 121.4° | 120.2° |
| CAI | CAQ | CAD | 122.5° | 119.8° |
| CAI | CAQ | CAP | 121.6° | 120.1° |
| CAC | CAE | HAE | 119.4° | 119.9° |
| CAE | CAC | CAD | 117.7° | 120.3° |
| CAE | CAC | HAC | 121.2° | 119.8° |
| CAD | CAC | HAC | 121.1° | 119.9° |
| CAC | CAD | CAQ | 120.3° | 120.1° |
| CAC | CAD | HAD | 119.8° | 119.9° |
| CAQ | CAD | HAD | 119.9° | 119.9° |
| CAD | CAQ | CAP | 115.9° | 120.1° |
| CAQ | CAP | CAA | 122.6° | 120.0° |
| CAQ | CAP | OAB | 116.1° | 120.0° |
| CAA | CAP | OAB | 121.3° | 120.0° |
| CAP | CAA | HAA1 | 122.6° | 109.4° |
| CAP | CAA | HAA2 | 107.5° | 109.4° |
| CAP | CAA | HAA3 | 107.5° | 109.5° |
| HAA1 | CAA | HAA2 | 107.6° | 109.5° |
| HAA1 | CAA | HAA3 | 107.6° | 109.5° |
| HAA2 | CAA | HAA3 | 102.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAJ | CAV | HAJ1 | 125.3° | 107.5° |
| CAK | CAJ | CAV | HAJ2 | 125.3° | 107.4° |
| CAK | CAJ | HAJ1 | HAJ2 | 135.0° | 145.7° |
| CAJ | CAK | CAV | HAK1 | 125.3° | 107.5° |
| CAJ | CAK | CAV | HAK2 | 125.3° | 107.5° |
| CAJ | CAK | HAK1 | HAK2 | 135.0° | 145.6° |
| CAK | CAJ | CAV | CAL | 104.4° | 107.5° |
| CAK | CAJ | CAV | HAV | 108.4° | 107.5° |
| CAV | CAJ | HAJ1 | HAJ2 | 135.0° | 145.7° |
| CAJ | CAV | CAL | HAV | 147.1° | 145.7° |
| CAJ | CAV | CAL | NAO | 7.1° | 175.0° |
| CAJ | CAV | CAL | HAL1 | 118.2° | 55.0° |
| CAJ | CAV | CAL | HAL2 | 132.3° | 65.0° |
| HAJ1 | CAJ | CAK | HAK1 | 109.4° | 145.0° |
| HAJ1 | CAJ | CAK | HAK2 | 0.1° | 0.0° |
| HAJ1 | CAJ | CAV | CAL | 20.8° | 145.0° |
| HAJ1 | CAJ | CAV | HAV | 126.3° | 0.0° |
| HAJ2 | CAJ | CAK | HAK1 | 0.0° | 0.1° |
| HAJ2 | CAJ | CAK | HAK2 | 109.5° | 145.0° |
| HAJ2 | CAJ | CAV | CAL | 130.3° | 0.1° |
| HAJ2 | CAJ | CAV | HAV | 16.8° | 145.1° |
| CAV | CAK | HAK1 | HAK2 | 135.0° | 145.7° |
| CAK | CAV | CAL | HAV | 147.0° | 145.7° |
| CAK | CAV | CAL | NAO | 58.9° | 116.4° |
| CAK | CAV | CAL | HAL1 | 175.9° | 123.6° |
| CAK | CAV | CAL | HAL2 | 66.4° | 3.7° |
| HAK1 | CAK | CAV | CAL | 130.2° | 0.0° |
| HAK1 | CAK | CAV | HAV | 16.8° | 145.1° |
| HAK2 | CAK | CAV | CAL | 20.7° | 145.0° |
| HAK2 | CAK | CAV | HAV | 126.3° | 0.0° |
| CAV | CAL | NAO | HAL1 | 125.3° | 120.0° |
| CAV | CAL | NAO | HAL2 | 125.3° | 120.1° |
| CAV | CAL | HAL1 | HAL2 | 119.0° | 120.1° |
| CAV | CAL | NAO | CAS | 100.7° | 180.0° |
| CAV | CAL | NAO | HAO | 79.3° | 0.0° |
| HAV | CAV | CAL | NAO | 154.2° | 29.3° |
| HAV | CAV | CAL | HAL1 | 28.9° | 90.7° |
| HAV | CAV | CAL | HAL2 | 80.6° | 149.4° |
| NAO | CAL | HAL1 | HAL2 | 118.9° | 119.9° |
| CAL | NAO | CAS | HAO | 180.0° | 180.0° |
| CAL | NAO | CAS | CAF | 152.7° | 180.0° |
| CAL | NAO | CAS | NAN | 25.9° | 0.0° |
| HAL1 | CAL | NAO | CAS | 24.6° | 59.9° |
| HAL1 | CAL | NAO | HAO | 155.4° | 120.0° |
| HAL2 | CAL | NAO | CAS | 134.0° | 59.9° |
| HAL2 | CAL | NAO | HAO | 46.0° | 120.1° |
| NAO | CAS | CAF | NAN | 178.6° | 179.9° |
| NAO | CAS | CAF | CAG | 179.2° | 180.0° |
| NAO | CAS | CAF | HAF | 0.8° | 0.1° |
| NAO | CAS | NAN | NAW | 179.6° | 179.7° |
| HAO | NAO | CAS | CAF | 27.3° | 0.1° |
| HAO | NAO | CAS | NAN | 154.1° | 180.0° |
| CAS | CAF | CAG | HAF | 180.0° | 180.0° |
| CAS | CAF | CAG | CAU | 0.6° | 0.0° |
| CAS | CAF | CAG | HAG | 179.5° | 180.0° |
| CAF | CAS | NAN | NAW | 1.0° | 0.4° |
| NAN | CAS | CAF | CAG | 0.6° | 0.0° |
| NAN | CAS | CAF | HAF | 179.4° | 180.0° |
| CAS | NAN | NAW | CAU | 0.4° | 0.7° |
| CAS | NAN | NAW | CAT | 179.0° | 179.6° |
| CAF | CAG | CAU | HAG | 180.0° | 180.0° |
| CAF | CAG | CAU | NAW | 1.2° | 0.3° |
| CAF | CAG | CAU | NAM | 179.5° | 180.0° |
| HAF | CAF | CAG | CAU | 179.5° | 180.0° |
| HAF | CAF | CAG | HAG | 0.5° | 0.0° |
| CAG | CAU | NAW | NAN | 0.8° | 0.6° |
| CAG | CAU | NAW | NAM | 178.7° | 179.7° |
| CAG | CAU | NAW | CAT | 179.7° | 179.8° |
| CAG | CAU | NAM | CAH | 178.6° | 180.0° |
| HAG | CAG | CAU | NAW | 178.8° | 179.7° |
| HAG | CAG | CAU | NAM | 0.5° | 0.0° |
| NAN | NAW | CAU | CAT | 179.5° | 179.2° |
| NAN | NAW | CAU | NAM | 179.4° | 179.6° |
| NAN | NAW | CAT | CAH | 179.0° | 179.5° |
| NAN | NAW | CAT | CAR | 3.0° | 0.8° |
| NAW | CAU | NAM | CAH | 0.1° | 0.3° |
| CAU | NAW | CAT | CAH | 1.6° | 0.4° |
| CAU | NAW | CAT | CAR | 177.5° | 179.8° |
| CAT | NAW | CAU | NAM | 1.0° | 0.4° |
| NAW | CAT | CAH | NAM | 1.6° | 0.3° |
| NAW | CAT | CAH | CAR | 175.9° | 179.7° |
| NAW | CAT | CAH | HAH | 178.4° | 179.8° |
| NAW | CAT | CAR | CAI | 5.5° | 140.2° |
| NAW | CAT | CAR | CAE | 171.5° | 40.0° |
| CAU | NAM | CAH | CAT | 0.9° | 0.0° |
| CAU | NAM | CAH | HAH | 179.1° | 179.9° |
| NAM | CAH | CAT | HAH | 180.0° | 179.9° |
| NAM | CAH | CAT | CAR | 177.4° | 180.0° |
| CAH | CAT | CAR | CAI | 179.3° | 39.4° |
| CAH | CAT | CAR | CAE | 3.7° | 140.3° |
| HAH | CAH | CAT | CAR | 2.5° | 0.1° |
| CAT | CAR | CAI | CAE | 176.9° | 179.8° |
| CAT | CAR | CAI | CAQ | 179.0° | 179.7° |
| CAT | CAR | CAI | HAI | 1.0° | 0.2° |
| CAT | CAR | CAE | CAC | 178.1° | 180.0° |
| CAT | CAR | CAE | HAE | 1.9° | 0.1° |
| CAR | CAI | CAQ | HAI | 180.0° | 179.5° |
| CAI | CAR | CAE | CAC | 1.0° | 0.3° |
| CAI | CAR | CAE | HAE | 179.0° | 179.8° |
| CAR | CAI | CAQ | CAD | 2.1° | 0.5° |
| CAR | CAI | CAQ | CAP | 179.4° | 179.7° |
| CAE | CAR | CAI | CAQ | 2.1° | 0.5° |
| CAE | CAR | CAI | HAI | 177.9° | 180.0° |
| CAR | CAE | CAC | HAE | 180.0° | 179.9° |
| CAR | CAE | CAC | CAD | 0.2° | 0.0° |
| CAR | CAE | CAC | HAC | 179.8° | 180.0° |
| CAI | CAQ | CAD | CAC | 0.9° | 0.2° |
| CAI | CAQ | CAD | CAP | 178.5° | 179.8° |
| CAI | CAQ | CAD | HAD | 179.1° | 179.8° |
| CAI | CAQ | CAP | CAA | 13.8° | 179.8° |
| CAI | CAQ | CAP | OAB | 167.1° | 0.2° |
| HAI | CAI | CAQ | CAD | 177.9° | 180.0° |
| HAI | CAI | CAQ | CAP | 0.5° | 0.2° |
| CAE | CAC | CAD | HAC | 180.0° | 179.9° |
| CAE | CAC | CAD | CAQ | 0.3° | 0.0° |
| CAE | CAC | CAD | HAD | 179.7° | 180.0° |
| HAE | CAE | CAC | CAD | 179.8° | 179.9° |
| HAE | CAE | CAC | HAC | 0.2° | 0.0° |
| CAC | CAD | CAQ | HAD | 180.0° | 180.0° |
| CAC | CAD | CAQ | CAP | 179.5° | 180.0° |
| HAC | CAC | CAD | CAQ | 179.7° | 180.0° |
| HAC | CAC | CAD | HAD | 0.3° | 0.0° |
| CAD | CAQ | CAP | CAA | 164.7° | 0.0° |
| CAD | CAQ | CAP | OAB | 14.4° | 180.0° |
| HAD | CAD | CAQ | CAP | 0.6° | 0.0° |
| CAQ | CAP | CAA | OAB | 179.1° | 180.0° |
| CAQ | CAP | CAA | HAA1 | 180.0° | 180.0° |
| CAQ | CAP | CAA | HAA2 | 54.7° | 60.0° |
| CAQ | CAP | CAA | HAA3 | 54.7° | 60.0° |
| CAP | CAA | HAA1 | HAA2 | 125.3° | 119.9° |
| CAP | CAA | HAA1 | HAA3 | 125.3° | 120.0° |
| CAP | CAA | HAA2 | HAA3 | 113.1° | 120.0° |
| OAB | CAP | CAA | HAA1 | 0.9° | 0.0° |
| OAB | CAP | CAA | HAA2 | 126.2° | 120.0° |
| OAB | CAP | CAA | HAA3 | 124.4° | 120.0° |
| HAA1 | CAA | HAA2 | HAA3 | 113.1° | 120.1° |
