CWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAR | NAQ | sing | 1.47Å | 1.42Å | |
| NAQ | SAN | sing | 1.66Å | 1.67Å | |
| SAN | OAO | doub | 1.42Å | 1.46Å | |
| SAN | OAP | doub | 1.42Å | 1.44Å | |
| SAN | CAK | sing | 1.76Å | 1.75Å | |
| CAK | CAJ | sing | 1.38Å | 1.37Å | Aromatic |
| CAK | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.38Å | Aromatic |
| CAM | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAE | sing | 1.48Å | 1.47Å | |
| CAE | CAD | sing | 1.39Å | 1.38Å | Aromatic |
| CAE | CAF | doub | 1.39Å | 1.40Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAC | CAB | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAG | sing | 1.38Å | 1.41Å | Aromatic |
| CAG | CAB | doub | 1.39Å | 1.38Å | Aromatic |
| CAB | O1 | sing | 1.36Å | 1.44Å | |
| O1 | C1 | sing | 1.43Å | 1.33Å | |
| C1 | O5 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.43Å | |
| O5 | C5 | sing | 1.43Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.48Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| CAR | H21 | sing | 1.09Å | 1.10Å | |
| CAR | H22 | sing | 1.09Å | 1.10Å | |
| CAF | H31 | sing | 1.08Å | 1.08Å | |
| CAG | H32 | sing | 1.08Å | 1.08Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| NAQ | HAQ | sing | 0.97Å | 1.00Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAR | NAQ | SAN | 120.6° | 120.0° |
| NAQ | CAR | H21 | 109.5° | 109.5° |
| NAQ | CAR | H22 | 109.5° | 109.5° |
| NAQ | CAR | HAR | 109.5° | 109.5° |
| CAR | NAQ | HAQ | 106.7° | 120.0° |
| NAQ | SAN | OAO | 110.6° | 106.4° |
| NAQ | SAN | OAP | 109.8° | 106.4° |
| NAQ | SAN | CAK | 109.7° | 107.2° |
| SAN | NAQ | HAQ | 106.6° | 120.0° |
| OAO | SAN | OAP | 110.4° | 123.1° |
| OAO | SAN | CAK | 108.6° | 106.4° |
| OAP | SAN | CAK | 107.6° | 106.4° |
| SAN | CAK | CAJ | 121.6° | 119.9° |
| SAN | CAK | CAL | 118.4° | 119.8° |
| CAJ | CAK | CAL | 119.9° | 120.3° |
| CAK | CAJ | CAI | 119.9° | 120.1° |
| CAK | CAJ | HAJ | 120.0° | 119.9° |
| CAK | CAL | CAM | 120.1° | 120.1° |
| CAK | CAL | HAL | 119.9° | 120.0° |
| CAJ | CAI | CAH | 120.6° | 119.9° |
| CAI | CAJ | HAJ | 120.1° | 119.9° |
| CAJ | CAI | HAI | 119.7° | 120.0° |
| CAI | CAH | CAM | 118.4° | 119.8° |
| CAI | CAH | CAE | 121.4° | 120.1° |
| CAH | CAI | HAI | 119.7° | 120.1° |
| CAL | CAM | CAH | 121.1° | 119.9° |
| CAM | CAL | HAL | 119.9° | 120.0° |
| CAL | CAM | HAM | 119.4° | 120.1° |
| CAM | CAH | CAE | 120.2° | 120.1° |
| CAH | CAM | HAM | 119.4° | 120.0° |
| CAH | CAE | CAD | 121.0° | 120.1° |
| CAH | CAE | CAF | 120.1° | 120.1° |
| CAD | CAE | CAF | 118.9° | 119.8° |
| CAE | CAD | CAC | 120.9° | 120.0° |
| CAE | CAD | HAD | 119.5° | 120.0° |
| CAE | CAF | CAG | 120.5° | 120.0° |
| CAE | CAF | H31 | 119.8° | 120.0° |
| CAD | CAC | CAB | 119.3° | 120.0° |
| CAC | CAD | HAD | 119.5° | 120.0° |
| CAD | CAC | HAC | 120.3° | 120.0° |
| CAC | CAB | CAG | 120.8° | 120.2° |
| CAC | CAB | O1 | 123.6° | 119.9° |
| CAB | CAC | HAC | 120.3° | 120.0° |
| CAF | CAG | CAB | 119.5° | 120.0° |
| CAG | CAF | H31 | 119.7° | 120.0° |
| CAF | CAG | H32 | 120.2° | 120.0° |
| CAG | CAB | O1 | 115.6° | 119.9° |
| CAB | CAG | H32 | 120.3° | 120.0° |
| CAB | O1 | C1 | 124.1° | 117.0° |
| O1 | C1 | O5 | 116.6° | 109.5° |
| O1 | C1 | C2 | 103.8° | 109.5° |
| O1 | C1 | H1 | 108.2° | 109.6° |
| O5 | C1 | C2 | 113.8° | 109.4° |
| C1 | O5 | C5 | 110.9° | 114.1° |
| O5 | C1 | H1 | 107.1° | 109.5° |
| C1 | C2 | C3 | 106.9° | 109.1° |
| C1 | C2 | O2 | 110.0° | 109.5° |
| C1 | C2 | H2 | 109.9° | 109.5° |
| C2 | C1 | H1 | 106.9° | 109.4° |
| O5 | C5 | C6 | 106.1° | 109.5° |
| O5 | C5 | C4 | 110.1° | 109.5° |
| O5 | C5 | H5 | 110.0° | 109.5° |
| C6 | C5 | C4 | 111.4° | 109.5° |
| C5 | C6 | O6 | 111.7° | 109.4° |
| C6 | C5 | H5 | 109.7° | 109.5° |
| C5 | C6 | H61 | 108.9° | 109.5° |
| C5 | C6 | H62 | 108.9° | 109.5° |
| C5 | C4 | O4 | 109.7° | 109.5° |
| C5 | C4 | C3 | 109.5° | 109.2° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C5 | C4 | H4 | 109.1° | 109.5° |
| O6 | C6 | H61 | 108.9° | 109.4° |
| O6 | C6 | H62 | 108.9° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O4 | C4 | C3 | 109.3° | 109.5° |
| O4 | C4 | H4 | 110.1° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 113.9° |
| C4 | C3 | O3 | 108.4° | 109.6° |
| C4 | C3 | C2 | 110.7° | 109.0° |
| C3 | C4 | H4 | 109.2° | 109.5° |
| C4 | C3 | H3 | 109.0° | 109.5° |
| O3 | C3 | C2 | 110.1° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C3 | H3 | 109.8° | 109.5° |
| C3 | C2 | O2 | 111.1° | 109.5° |
| C3 | C2 | H2 | 108.8° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.6° |
| O2 | C2 | H2 | 110.0° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| H21 | CAR | H22 | 109.4° | 109.5° |
| H21 | CAR | HAR | 109.5° | 109.4° |
| H22 | CAR | HAR | 109.5° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAR | NAQ | SAN | HAQ | 121.6° | 179.9° |
| CAR | NAQ | SAN | OAO | 57.5° | 178.5° |
| CAR | NAQ | SAN | OAP | 179.6° | 48.6° |
| CAR | NAQ | SAN | CAK | 62.3° | 65.0° |
| NAQ | CAR | H21 | H22 | 120.0° | 120.1° |
| NAQ | CAR | H21 | HAR | 120.0° | 120.0° |
| NAQ | CAR | H22 | HAR | 120.0° | 120.0° |
| NAQ | SAN | OAO | OAP | 121.7° | 122.9° |
| NAQ | SAN | OAO | CAK | 120.5° | 114.1° |
| NAQ | SAN | OAP | CAK | 119.4° | 114.1° |
| NAQ | SAN | CAK | CAJ | 17.0° | 90.0° |
| NAQ | SAN | CAK | CAL | 164.2° | 90.3° |
| SAN | NAQ | CAR | H21 | 180.0° | 180.0° |
| SAN | NAQ | CAR | H22 | 60.0° | 59.9° |
| SAN | NAQ | CAR | HAR | 60.0° | 60.0° |
| OAO | SAN | OAP | CAK | 118.4° | 123.0° |
| OAO | SAN | CAK | CAJ | 138.0° | 23.5° |
| OAO | SAN | CAK | CAL | 43.2° | 156.2° |
| OAO | SAN | NAQ | HAQ | 179.1° | 1.4° |
| OAP | SAN | CAK | CAJ | 102.4° | 156.4° |
| OAP | SAN | CAK | CAL | 76.4° | 23.3° |
| OAP | SAN | NAQ | HAQ | 58.8° | 131.5° |
| SAN | CAK | CAJ | CAL | 178.8° | 179.7° |
| SAN | CAK | CAJ | CAI | 179.8° | 180.0° |
| SAN | CAK | CAL | CAM | 179.4° | 180.0° |
| CAK | SAN | NAQ | HAQ | 59.3° | 115.0° |
| SAN | CAK | CAJ | HAJ | 0.2° | 0.1° |
| SAN | CAK | CAL | HAL | 0.6° | 0.0° |
| CAK | CAJ | CAI | HAJ | 180.0° | 179.9° |
| CAK | CAJ | CAI | CAH | 0.8° | 0.1° |
| CAJ | CAK | CAL | CAM | 0.6° | 0.3° |
| CAJ | CAK | CAL | HAL | 179.4° | 179.7° |
| CAK | CAJ | CAI | HAI | 179.2° | 180.0° |
| CAL | CAK | CAJ | CAI | 1.0° | 0.3° |
| CAK | CAL | CAM | HAL | 180.0° | 180.0° |
| CAK | CAL | CAM | CAH | 0.1° | 0.0° |
| CAL | CAK | CAJ | HAJ | 179.0° | 179.8° |
| CAK | CAL | CAM | HAM | 179.9° | 180.0° |
| CAJ | CAI | CAH | HAI | 180.0° | 179.9° |
| CAJ | CAI | CAH | CAM | 0.0° | 0.2° |
| CAJ | CAI | CAH | CAE | 179.5° | 179.9° |
| CAI | CAH | CAM | CAL | 0.4° | 0.2° |
| CAI | CAH | CAM | CAE | 179.6° | 179.8° |
| CAI | CAH | CAE | CAD | 6.7° | 180.0° |
| CAI | CAH | CAE | CAF | 173.3° | 0.3° |
| CAH | CAI | CAJ | HAJ | 179.3° | 180.0° |
| CAI | CAH | CAM | HAM | 179.6° | 179.7° |
| CAL | CAM | CAH | HAM | 180.0° | 180.0° |
| CAL | CAM | CAH | CAE | 180.0° | 180.0° |
| CAM | CAH | CAE | CAD | 173.8° | 0.3° |
| CAM | CAH | CAE | CAF | 6.2° | 180.0° |
| CAH | CAM | CAL | HAL | 179.9° | 180.0° |
| CAM | CAH | CAI | HAI | 180.0° | 179.7° |
| CAH | CAE | CAD | CAF | 180.0° | 179.7° |
| CAH | CAE | CAD | CAC | 178.7° | 179.9° |
| CAH | CAE | CAF | CAG | 179.9° | 180.0° |
| CAH | CAE | CAF | H31 | 0.1° | 0.0° |
| CAE | CAH | CAI | HAI | 0.5° | 0.0° |
| CAE | CAH | CAM | HAM | 0.0° | 0.0° |
| CAH | CAE | CAD | HAD | 1.3° | 0.1° |
| CAE | CAD | CAC | HAD | 180.0° | 180.0° |
| CAE | CAD | CAC | CAB | 1.9° | 0.0° |
| CAD | CAE | CAF | CAG | 0.1° | 0.3° |
| CAD | CAE | CAF | H31 | 179.9° | 179.7° |
| CAE | CAD | CAC | HAC | 178.1° | 179.9° |
| CAF | CAE | CAD | CAC | 1.3° | 0.3° |
| CAE | CAF | CAG | H31 | 180.0° | 180.0° |
| CAE | CAF | CAG | CAB | 0.9° | 0.0° |
| CAE | CAF | CAG | H32 | 179.1° | 180.0° |
| CAF | CAE | CAD | HAD | 178.7° | 179.8° |
| CAD | CAC | CAB | HAC | 180.0° | 179.9° |
| CAD | CAC | CAB | CAG | 1.1° | 0.3° |
| CAD | CAC | CAB | O1 | 177.8° | 180.0° |
| CAC | CAB | CAG | CAF | 0.3° | 0.3° |
| CAC | CAB | CAG | O1 | 178.9° | 179.7° |
| CAC | CAB | O1 | C1 | 11.0° | 180.0° |
| CAC | CAB | CAG | H32 | 179.7° | 179.7° |
| CAB | CAC | CAD | HAD | 178.2° | 179.9° |
| CAF | CAG | CAB | H32 | 180.0° | 180.0° |
| CAF | CAG | CAB | O1 | 179.2° | 180.0° |
| CAG | CAB | O1 | C1 | 170.1° | 0.2° |
| CAB | CAG | CAF | H31 | 179.1° | 180.0° |
| CAG | CAB | CAC | HAC | 179.0° | 179.8° |
| CAB | O1 | C1 | O5 | 47.2° | 70.0° |
| CAB | O1 | C1 | C2 | 173.2° | 170.1° |
| O1 | CAB | CAG | H32 | 0.8° | 0.0° |
| O1 | CAB | CAC | HAC | 2.2° | 0.1° |
| CAB | O1 | C1 | H1 | 73.4° | 50.0° |
| O1 | C1 | O5 | C2 | 120.8° | 120.0° |
| O1 | C1 | O5 | H1 | 121.2° | 120.1° |
| O1 | C1 | C2 | H1 | 114.2° | 120.1° |
| O1 | C1 | O5 | C5 | 59.6° | 58.8° |
| O1 | C1 | C2 | C3 | 67.3° | 62.4° |
| O1 | C1 | C2 | O2 | 172.0° | 177.8° |
| O1 | C1 | C2 | H2 | 50.7° | 57.5° |
| O5 | C1 | C2 | H1 | 118.1° | 119.9° |
| C1 | O5 | C5 | C6 | 176.8° | 178.9° |
| C1 | O5 | C5 | C4 | 56.1° | 61.2° |
| O5 | C1 | C2 | C3 | 60.4° | 57.6° |
| O5 | C1 | C2 | O2 | 60.3° | 62.3° |
| O5 | C1 | C2 | H2 | 178.4° | 177.5° |
| C1 | O5 | C5 | H5 | 64.6° | 58.9° |
| C2 | C1 | O5 | C5 | 61.2° | 61.2° |
| C1 | C2 | C3 | C4 | 57.8° | 57.0° |
| C1 | C2 | C3 | O3 | 177.6° | 176.9° |
| C1 | C2 | C3 | O2 | 120.1° | 119.9° |
| C1 | C2 | C3 | H2 | 118.7° | 119.9° |
| C1 | C2 | O2 | H2 | 121.3° | 120.2° |
| C1 | C2 | C3 | H3 | 62.0° | 62.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.1° |
| O5 | C5 | C6 | C4 | 119.8° | 120.0° |
| O5 | C5 | C6 | H5 | 118.8° | 120.0° |
| O5 | C5 | C4 | H5 | 121.0° | 120.0° |
| O5 | C5 | C6 | O6 | 61.2° | 65.0° |
| O5 | C5 | C4 | O4 | 174.8° | 177.5° |
| O5 | C5 | C4 | C3 | 54.8° | 57.6° |
| C5 | O5 | C1 | H1 | 179.2° | 178.9° |
| O5 | C5 | C6 | H61 | 59.1° | 175.0° |
| O5 | C5 | C6 | H62 | 178.4° | 55.0° |
| O5 | C5 | C4 | H4 | 64.6° | 62.3° |
| C6 | C5 | C4 | H5 | 121.5° | 120.0° |
| C5 | C6 | O6 | H61 | 120.4° | 120.0° |
| C5 | C6 | O6 | H62 | 120.3° | 120.0° |
| C6 | C5 | C4 | O4 | 67.8° | 62.5° |
| C6 | C5 | C4 | C3 | 172.2° | 177.6° |
| C5 | C6 | H61 | H62 | 119.0° | 120.0° |
| C6 | C5 | C4 | H4 | 52.8° | 57.6° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C4 | C5 | C6 | O6 | 58.6° | 175.0° |
| C5 | C4 | O4 | C3 | 120.1° | 119.7° |
| C5 | C4 | O4 | H4 | 120.0° | 120.1° |
| C5 | C4 | C3 | H4 | 119.3° | 119.9° |
| C5 | C4 | C3 | O3 | 177.5° | 176.8° |
| C5 | C4 | C3 | C2 | 56.6° | 56.9° |
| C4 | C5 | C6 | H61 | 178.9° | 55.0° |
| C4 | C5 | C6 | H62 | 61.7° | 65.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 63.0° | 63.0° |
| O6 | C6 | C5 | H5 | 180.0° | 55.0° |
| O6 | C6 | H61 | H62 | 119.0° | 120.0° |
| O4 | C4 | C3 | H4 | 120.4° | 120.1° |
| O4 | C4 | C3 | O3 | 62.3° | 63.2° |
| O4 | C4 | C3 | C2 | 176.8° | 176.9° |
| O4 | C4 | C5 | H5 | 53.7° | 57.5° |
| O4 | C4 | C3 | H3 | 57.2° | 57.0° |
| C4 | C3 | O3 | C2 | 121.3° | 119.6° |
| C4 | C3 | O3 | H3 | 119.0° | 120.2° |
| C4 | C3 | C2 | H3 | 119.8° | 119.9° |
| C4 | C3 | C2 | O2 | 62.3° | 62.9° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 176.5° | 176.8° |
| C3 | C4 | C5 | H5 | 66.2° | 62.4° |
| C3 | C4 | O4 | HO4 | 59.9° | 60.3° |
| O3 | C3 | C2 | H3 | 120.3° | 120.2° |
| O3 | C3 | C2 | O2 | 57.6° | 57.0° |
| O3 | C3 | C2 | H2 | 63.7° | 63.2° |
| O3 | C3 | C4 | H4 | 58.2° | 56.9° |
| C3 | C2 | O2 | H2 | 120.6° | 120.1° |
| C2 | C3 | O3 | HO3 | 58.7° | 60.4° |
| C3 | C2 | C1 | H1 | 178.5° | 177.5° |
| C2 | C3 | C4 | H4 | 62.7° | 63.0° |
| C3 | C2 | O2 | HO2 | 61.8° | 179.7° |
| O2 | C2 | C1 | H1 | 57.8° | 57.7° |
| O2 | C2 | C3 | H3 | 177.9° | 177.2° |
| H21 | CAR | H22 | HAR | 120.0° | 119.9° |
| H21 | CAR | NAQ | HAQ | 58.4° | 0.1° |
| H22 | CAR | NAQ | HAQ | 61.5° | 120.0° |
| H31 | CAF | CAG | H32 | 0.9° | 0.0° |
| HO3 | O3 | C3 | H3 | 61.0° | 59.8° |
| H2 | C2 | C1 | H1 | 63.5° | 62.6° |
| H2 | C2 | C3 | H3 | 56.7° | 57.0° |
| H2 | C2 | O2 | HO2 | 58.7° | 60.1° |
| HAR | CAR | NAQ | HAQ | 178.4° | 120.0° |
| HAJ | CAJ | CAI | HAI | 0.7° | 0.2° |
| HAL | CAL | CAM | HAM | 0.2° | 0.0° |
| HAD | CAD | CAC | HAC | 1.8° | 0.0° |
| H5 | C5 | C6 | H61 | 59.7° | 65.0° |
| H5 | C5 | C6 | H62 | 59.7° | 175.0° |
| H5 | C5 | C4 | H4 | 174.4° | 177.6° |
| H61 | C6 | O6 | HO6 | 59.7° | 60.0° |
| H62 | C6 | O6 | HO6 | 59.7° | 59.9° |
| H4 | C4 | O4 | HO4 | 60.0° | 59.9° |
| H4 | C4 | C3 | H3 | 177.6° | 177.1° |
