2RD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAD | sing | 1.53Å | 1.54Å | |
| CAD | CAE | sing | 1.53Å | 1.54Å | |
| CAE | CAF | sing | 1.53Å | 1.54Å | |
| CAF | CAG | sing | 1.53Å | 1.54Å | |
| CAH | CAG | sing | 1.53Å | 1.54Å | |
| CAH | CAI | sing | 1.53Å | 1.54Å | |
| CAI | CAJ | sing | 1.53Å | 1.54Å | |
| CAK | CAJ | sing | 1.53Å | 1.54Å | |
| CAK | CAL | sing | 1.53Å | 1.53Å | |
| CAM | CAL | sing | 1.53Å | 1.53Å | |
| CAM | CAN | sing | 1.53Å | 1.53Å | |
| CAN | SAR | sing | 1.81Å | 1.83Å | |
| SAR | CAU | sing | 1.76Å | 1.79Å | |
| OAC | CAS | doub | 1.22Å | 1.26Å | |
| CAS | CAT | sing | 1.47Å | 1.49Å | |
| CAS | OAB | sing | 1.35Å | 1.25Å | |
| CAU | CAT | doub | 1.39Å | 1.38Å | Aromatic |
| CAU | NAQ | sing | 1.35Å | 1.34Å | Aromatic |
| CAT | NAP | sing | 1.35Å | 1.32Å | Aromatic |
| NAQ | NAO | sing | 1.40Å | 1.25Å | Aromatic |
| NAP | NAO | doub | 1.29Å | 1.25Å | Aromatic |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAD | HAD1 | sing | 1.09Å | 1.10Å | |
| CAD | HAD2 | sing | 1.09Å | 1.10Å | |
| CAE | HAE1 | sing | 1.09Å | 1.10Å | |
| CAE | HAE2 | sing | 1.09Å | 1.10Å | |
| CAF | HAF1 | sing | 1.09Å | 1.10Å | |
| CAF | HAF2 | sing | 1.09Å | 1.10Å | |
| CAG | HAG1 | sing | 1.09Å | 1.10Å | |
| CAG | HAG2 | sing | 1.09Å | 1.10Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| CAK | HAK1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK2 | sing | 1.09Å | 1.10Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| CAN | HAN1 | sing | 1.09Å | 1.10Å | |
| CAN | HAN2 | sing | 1.09Å | 1.10Å | |
| NAQ | HNAQ | sing | 0.97Å | 1.00Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAD | CAE | 111.8° | 109.5° |
| CAD | CAA | HAA1 | 109.5° | 109.5° |
| CAD | CAA | HAA2 | 109.5° | 109.4° |
| CAD | CAA | HAA3 | 109.4° | 109.4° |
| CAA | CAD | HAD1 | 108.7° | 109.5° |
| CAA | CAD | HAD2 | 108.2° | 109.5° |
| CAD | CAE | CAF | 111.9° | 109.5° |
| CAE | CAD | HAD1 | 108.7° | 109.4° |
| CAE | CAD | HAD2 | 108.2° | 109.5° |
| CAD | CAE | HAE1 | 108.7° | 109.4° |
| CAD | CAE | HAE2 | 108.1° | 109.5° |
| CAE | CAF | CAG | 112.6° | 109.5° |
| CAF | CAE | HAE1 | 108.7° | 109.5° |
| CAF | CAE | HAE2 | 108.1° | 109.5° |
| CAE | CAF | HAF1 | 108.4° | 109.4° |
| CAE | CAF | HAF2 | 107.8° | 109.5° |
| CAF | CAG | CAH | 113.1° | 109.5° |
| CAG | CAF | HAF1 | 108.5° | 109.4° |
| CAG | CAF | HAF2 | 107.7° | 109.5° |
| CAF | CAG | HAG1 | 108.3° | 109.4° |
| CAF | CAG | HAG2 | 107.5° | 109.5° |
| CAG | CAH | CAI | 109.8° | 109.5° |
| CAH | CAG | HAG1 | 108.3° | 109.4° |
| CAH | CAG | HAG2 | 107.4° | 109.5° |
| CAG | CAH | HAH1 | 109.4° | 109.5° |
| CAG | CAH | HAH2 | 109.3° | 109.5° |
| CAH | CAI | CAJ | 112.6° | 109.5° |
| CAI | CAH | HAH1 | 109.3° | 109.4° |
| CAI | CAH | HAH2 | 109.3° | 109.5° |
| CAH | CAI | HAI1 | 108.4° | 109.5° |
| CAH | CAI | HAI2 | 107.7° | 109.5° |
| CAI | CAJ | CAK | 111.3° | 109.5° |
| CAJ | CAI | HAI1 | 108.5° | 109.4° |
| CAJ | CAI | HAI2 | 107.8° | 109.5° |
| CAI | CAJ | HAJ1 | 108.9° | 109.4° |
| CAI | CAJ | HAJ2 | 108.5° | 109.4° |
| CAJ | CAK | CAL | 111.8° | 109.5° |
| CAK | CAJ | HAJ1 | 108.9° | 109.5° |
| CAK | CAJ | HAJ2 | 108.5° | 109.5° |
| CAJ | CAK | HAK1 | 108.7° | 109.5° |
| CAJ | CAK | HAK2 | 108.2° | 109.5° |
| CAK | CAL | CAM | 111.5° | 109.5° |
| CAL | CAK | HAK1 | 108.7° | 109.5° |
| CAL | CAK | HAK2 | 108.2° | 109.4° |
| CAK | CAL | HAL1 | 108.8° | 109.5° |
| CAK | CAL | HAL2 | 108.4° | 109.5° |
| CAL | CAM | CAN | 111.5° | 109.5° |
| CAM | CAL | HAL1 | 108.8° | 109.5° |
| CAM | CAL | HAL2 | 108.3° | 109.4° |
| CAL | CAM | HAM1 | 108.8° | 109.5° |
| CAL | CAM | HAM2 | 108.4° | 109.4° |
| CAM | CAN | SAR | 111.4° | 109.5° |
| CAN | CAM | HAM1 | 108.8° | 109.5° |
| CAN | CAM | HAM2 | 108.3° | 109.5° |
| CAM | CAN | HAN1 | 108.8° | 109.5° |
| CAM | CAN | HAN2 | 108.4° | 109.5° |
| CAN | SAR | CAU | 101.7° | 100.0° |
| SAR | CAN | HAN1 | 108.9° | 109.5° |
| SAR | CAN | HAN2 | 108.4° | 109.4° |
| SAR | CAU | CAT | 126.7° | 126.8° |
| SAR | CAU | NAQ | 127.7° | 126.8° |
| OAC | CAS | CAT | 119.3° | 120.0° |
| OAC | CAS | OAB | 125.0° | 120.0° |
| CAT | CAS | OAB | 115.6° | 120.0° |
| CAS | CAT | CAU | 128.6° | 126.0° |
| CAS | CAT | NAP | 125.4° | 126.0° |
| CAS | OAB | HOAB | 109.5° | 117.0° |
| CAT | CAU | NAQ | 105.6° | 106.4° |
| CAU | CAT | NAP | 106.0° | 107.9° |
| CAU | NAQ | NAO | 106.5° | 106.9° |
| CAU | NAQ | HNAQ | 126.8° | 126.6° |
| CAT | NAP | NAO | 107.1° | 109.8° |
| NAQ | NAO | NAP | 114.8° | 108.9° |
| NAO | NAQ | HNAQ | 126.7° | 126.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| HAD1 | CAD | HAD2 | 111.3° | 109.5° |
| HAE1 | CAE | HAE2 | 111.4° | 109.5° |
| HAF1 | CAF | HAF2 | 111.9° | 109.5° |
| HAG1 | CAG | HAG2 | 112.4° | 109.5° |
| HAH1 | CAH | HAH2 | 109.8° | 109.5° |
| HAI1 | CAI | HAI2 | 111.9° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 110.9° | 109.5° |
| HAK1 | CAK | HAK2 | 111.3° | 109.5° |
| HAL1 | CAL | HAL2 | 111.1° | 109.5° |
| HAM1 | CAM | HAM2 | 111.1° | 109.5° |
| HAN1 | CAN | HAN2 | 111.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAD | CAE | HAD1 | 120.0° | 120.0° |
| CAA | CAD | CAE | HAD2 | 119.0° | 120.1° |
| CAA | CAD | CAE | CAF | 99.9° | 180.0° |
| CAD | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| CAD | CAA | HAA1 | HAA3 | 120.0° | 119.9° |
| CAD | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
| CAA | CAD | HAD1 | HAD2 | 119.0° | 120.0° |
| CAA | CAD | CAE | HAE1 | 20.1° | 60.0° |
| CAA | CAD | CAE | HAE2 | 141.1° | 59.9° |
| CAD | CAE | CAF | HAE1 | 120.0° | 120.0° |
| CAD | CAE | CAF | HAE2 | 119.0° | 120.0° |
| CAD | CAE | CAF | CAG | 145.5° | 180.0° |
| CAE | CAD | CAA | HAA1 | 82.4° | 180.0° |
| CAE | CAD | CAA | HAA2 | 157.6° | 60.0° |
| CAE | CAD | CAA | HAA3 | 37.6° | 60.1° |
| CAE | CAD | HAD1 | HAD2 | 119.1° | 120.0° |
| CAD | CAE | HAE1 | HAE2 | 119.0° | 120.0° |
| CAD | CAE | CAF | HAF1 | 25.5° | 60.1° |
| CAD | CAE | CAF | HAF2 | 95.9° | 60.0° |
| CAE | CAF | CAG | HAF1 | 120.0° | 119.9° |
| CAE | CAF | CAG | HAF2 | 118.7° | 120.1° |
| CAE | CAF | CAG | CAH | 75.9° | 180.0° |
| CAF | CAE | CAD | HAD1 | 140.1° | 60.0° |
| CAF | CAE | CAD | HAD2 | 19.1° | 59.9° |
| CAF | CAE | HAE1 | HAE2 | 119.0° | 120.0° |
| CAE | CAF | HAF1 | HAF2 | 118.7° | 120.1° |
| CAE | CAF | CAG | HAG1 | 44.1° | 60.1° |
| CAE | CAF | CAG | HAG2 | 165.7° | 59.9° |
| CAF | CAG | CAH | HAG1 | 120.0° | 119.9° |
| CAF | CAG | CAH | HAG2 | 118.4° | 120.0° |
| CAF | CAG | CAH | CAI | 157.8° | 180.0° |
| CAG | CAF | CAE | HAE1 | 94.5° | 60.0° |
| CAG | CAF | CAE | HAE2 | 26.5° | 60.0° |
| CAG | CAF | HAF1 | HAF2 | 118.7° | 120.0° |
| CAF | CAG | HAG1 | HAG2 | 118.5° | 120.0° |
| CAF | CAG | CAH | HAH1 | 82.3° | 60.0° |
| CAF | CAG | CAH | HAH2 | 37.9° | 60.0° |
| CAG | CAH | CAI | HAH1 | 120.0° | 120.0° |
| CAG | CAH | CAI | HAH2 | 119.9° | 120.1° |
| CAG | CAH | CAI | CAJ | 156.0° | 180.0° |
| CAH | CAG | CAF | HAF1 | 164.1° | 60.1° |
| CAH | CAG | CAF | HAF2 | 42.7° | 59.9° |
| CAH | CAG | HAG1 | HAG2 | 118.5° | 120.1° |
| CAG | CAH | HAH1 | HAH2 | 119.9° | 120.0° |
| CAG | CAH | CAI | HAI1 | 83.9° | 60.1° |
| CAG | CAH | CAI | HAI2 | 37.4° | 59.9° |
| CAH | CAI | CAJ | HAI1 | 120.0° | 120.0° |
| CAH | CAI | CAJ | HAI2 | 118.6° | 120.0° |
| CAH | CAI | CAJ | CAK | 165.5° | 180.0° |
| CAI | CAH | CAG | HAG1 | 37.8° | 60.1° |
| CAI | CAH | CAG | HAG2 | 83.8° | 60.0° |
| CAI | CAH | HAH1 | HAH2 | 119.8° | 120.0° |
| CAH | CAI | HAI1 | HAI2 | 118.7° | 120.0° |
| CAH | CAI | CAJ | HAJ1 | 74.5° | 60.0° |
| CAH | CAI | CAJ | HAJ2 | 46.3° | 60.0° |
| CAI | CAJ | CAK | HAJ1 | 120.0° | 120.0° |
| CAI | CAJ | CAK | HAJ2 | 119.3° | 119.9° |
| CAI | CAJ | CAK | CAL | 139.7° | 180.0° |
| CAJ | CAI | CAH | HAH1 | 36.0° | 60.0° |
| CAJ | CAI | CAH | HAH2 | 84.1° | 60.0° |
| CAJ | CAI | HAI1 | HAI2 | 118.7° | 119.9° |
| CAI | CAJ | HAJ1 | HAJ2 | 119.3° | 119.9° |
| CAI | CAJ | CAK | HAK1 | 100.3° | 60.0° |
| CAI | CAJ | CAK | HAK2 | 20.7° | 60.1° |
| CAJ | CAK | CAL | HAK1 | 120.0° | 120.1° |
| CAJ | CAK | CAL | HAK2 | 119.0° | 120.0° |
| CAJ | CAK | CAL | CAM | 83.5° | 180.0° |
| CAK | CAJ | CAI | HAI1 | 45.5° | 59.9° |
| CAK | CAJ | CAI | HAI2 | 75.9° | 60.0° |
| CAK | CAJ | HAJ1 | HAJ2 | 119.2° | 120.0° |
| CAJ | CAK | HAK1 | HAK2 | 119.1° | 120.0° |
| CAJ | CAK | CAL | HAL1 | 156.5° | 60.0° |
| CAJ | CAK | CAL | HAL2 | 35.7° | 60.0° |
| CAK | CAL | CAM | HAL1 | 120.0° | 120.0° |
| CAK | CAL | CAM | HAL2 | 119.2° | 120.0° |
| CAK | CAL | CAM | CAN | 119.4° | 180.0° |
| CAL | CAK | CAJ | HAJ1 | 19.7° | 60.0° |
| CAL | CAK | CAJ | HAJ2 | 101.1° | 60.1° |
| CAL | CAK | HAK1 | HAK2 | 119.0° | 119.9° |
| CAK | CAL | HAL1 | HAL2 | 119.2° | 120.0° |
| CAK | CAL | CAM | HAM1 | 0.6° | 60.0° |
| CAK | CAL | CAM | HAM2 | 121.5° | 60.1° |
| CAL | CAM | CAN | HAM1 | 120.0° | 120.0° |
| CAL | CAM | CAN | HAM2 | 119.1° | 119.9° |
| CAL | CAM | CAN | SAR | 170.2° | 180.0° |
| CAM | CAL | CAK | HAK1 | 36.5° | 59.9° |
| CAM | CAL | CAK | HAK2 | 157.5° | 60.0° |
| CAM | CAL | HAL1 | HAL2 | 119.2° | 120.0° |
| CAL | CAM | HAM1 | HAM2 | 119.2° | 120.0° |
| CAL | CAM | CAN | HAN1 | 50.2° | 60.0° |
| CAL | CAM | CAN | HAN2 | 70.6° | 60.0° |
| CAM | CAN | SAR | HAN1 | 120.0° | 120.1° |
| CAM | CAN | SAR | HAN2 | 119.2° | 120.0° |
| CAM | CAN | SAR | CAU | 161.2° | 180.0° |
| CAN | CAM | CAL | HAL1 | 120.6° | 60.0° |
| CAN | CAM | CAL | HAL2 | 0.2° | 60.0° |
| CAN | CAM | HAM1 | HAM2 | 119.2° | 120.0° |
| CAM | CAN | HAN1 | HAN2 | 119.2° | 120.0° |
| CAN | SAR | CAU | CAT | 173.7° | 180.0° |
| CAN | SAR | CAU | NAQ | 6.6° | 0.3° |
| SAR | CAN | CAM | HAM1 | 69.8° | 60.0° |
| SAR | CAN | CAM | HAM2 | 51.0° | 60.1° |
| SAR | CAN | HAN1 | HAN2 | 119.2° | 120.0° |
| SAR | CAU | CAT | CAS | 2.0° | 0.0° |
| SAR | CAU | CAT | NAQ | 179.7° | 179.7° |
| SAR | CAU | CAT | NAP | 179.8° | 179.9° |
| SAR | CAU | NAQ | NAO | 179.7° | 180.0° |
| CAU | SAR | CAN | HAN1 | 41.2° | 60.0° |
| CAU | SAR | CAN | HAN2 | 79.6° | 60.0° |
| SAR | CAU | NAQ | HNAQ | 0.3° | 0.1° |
| OAC | CAS | CAT | OAB | 176.6° | 180.0° |
| OAC | CAS | CAT | CAU | 3.0° | 0.0° |
| OAC | CAS | CAT | NAP | 179.6° | 179.8° |
| OAC | CAS | OAB | HOAB | 0.0° | 0.0° |
| CAS | CAT | CAU | NAP | 177.8° | 179.9° |
| CAS | CAT | CAU | NAQ | 177.7° | 179.7° |
| CAS | CAT | NAP | NAO | 178.4° | 179.7° |
| CAT | CAS | OAB | HOAB | 176.4° | 180.0° |
| OAB | CAS | CAT | CAU | 173.6° | 180.0° |
| OAB | CAS | CAT | NAP | 3.8° | 0.2° |
| CAT | CAU | NAQ | NAO | 0.6° | 0.2° |
| CAU | CAT | NAP | NAO | 0.5° | 0.4° |
| CAT | CAU | NAQ | HNAQ | 179.4° | 179.8° |
| NAQ | CAU | CAT | NAP | 0.1° | 0.4° |
| CAU | NAQ | NAO | HNAQ | 180.0° | 180.0° |
| CAU | NAQ | NAO | NAP | 1.0° | 0.1° |
| CAT | NAP | NAO | NAQ | 0.9° | 0.3° |
| NAP | NAO | NAQ | HNAQ | 179.0° | 179.9° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| HAA1 | CAA | CAD | HAD1 | 157.6° | 60.0° |
| HAA1 | CAA | CAD | HAD2 | 36.6° | 59.9° |
| HAA2 | CAA | CAD | HAD1 | 37.6° | 60.0° |
| HAA2 | CAA | CAD | HAD2 | 83.4° | 180.0° |
| HAA3 | CAA | CAD | HAD1 | 82.4° | 180.0° |
| HAA3 | CAA | CAD | HAD2 | 156.6° | 60.0° |
| HAD1 | CAD | CAE | HAE1 | 99.9° | 180.0° |
| HAD1 | CAD | CAE | HAE2 | 21.1° | 60.0° |
| HAD2 | CAD | CAE | HAE1 | 139.1° | 60.0° |
| HAD2 | CAD | CAE | HAE2 | 99.9° | 180.0° |
| HAE1 | CAE | CAF | HAF1 | 145.5° | 180.0° |
| HAE1 | CAE | CAF | HAF2 | 24.2° | 60.0° |
| HAE2 | CAE | CAF | HAF1 | 93.5° | 60.0° |
| HAE2 | CAE | CAF | HAF2 | 145.2° | 180.0° |
| HAF1 | CAF | CAG | HAG1 | 75.9° | 180.0° |
| HAF1 | CAF | CAG | HAG2 | 45.7° | 60.0° |
| HAF2 | CAF | CAG | HAG1 | 162.7° | 60.0° |
| HAF2 | CAF | CAG | HAG2 | 75.6° | 180.0° |
| HAG1 | CAG | CAH | HAH1 | 157.7° | 180.0° |
| HAG1 | CAG | CAH | HAH2 | 82.1° | 60.0° |
| HAG2 | CAG | CAH | HAH1 | 36.1° | 60.0° |
| HAG2 | CAG | CAH | HAH2 | 156.3° | 180.0° |
| HAH1 | CAH | CAI | HAI1 | 156.1° | 180.0° |
| HAH1 | CAH | CAI | HAI2 | 82.6° | 60.0° |
| HAH2 | CAH | CAI | HAI1 | 35.9° | 60.0° |
| HAH2 | CAH | CAI | HAI2 | 157.2° | NaN° |
| HAI1 | CAI | CAJ | HAJ1 | 165.5° | 180.0° |
| HAI1 | CAI | CAJ | HAJ2 | 73.7° | 60.1° |
| HAI2 | CAI | CAJ | HAJ1 | 44.1° | 60.1° |
| HAI2 | CAI | CAJ | HAJ2 | 164.9° | 180.0° |
| HAJ1 | CAJ | CAK | HAK1 | 139.7° | 180.0° |
| HAJ1 | CAJ | CAK | HAK2 | 99.3° | 60.0° |
| HAJ2 | CAJ | CAK | HAK1 | 18.9° | 60.0° |
| HAJ2 | CAJ | CAK | HAK2 | 140.0° | 180.0° |
| HAK1 | CAK | CAL | HAL1 | 83.5° | 179.9° |
| HAK1 | CAK | CAL | HAL2 | 155.6° | 60.0° |
| HAK2 | CAK | CAL | HAL1 | 37.5° | 60.0° |
| HAK2 | CAK | CAL | HAL2 | 83.3° | 180.0° |
| HAL1 | CAL | CAM | HAM1 | 119.4° | 180.0° |
| HAL1 | CAL | CAM | HAM2 | 1.5° | 59.9° |
| HAL2 | CAL | CAM | HAM1 | 119.8° | 60.0° |
| HAL2 | CAL | CAM | HAM2 | 119.4° | 180.0° |
| HAM1 | CAM | CAN | HAN1 | 170.2° | 180.0° |
| HAM1 | CAM | CAN | HAN2 | 49.4° | 60.0° |
| HAM2 | CAM | CAN | HAN1 | 69.0° | 60.0° |
| HAM2 | CAM | CAN | HAN2 | 170.2° | 180.0° |
