XNW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAN | sing | 1.43Å | 1.43Å | |
| OAN | CAR | sing | 1.36Å | 1.38Å | |
| CAR | CAK | sing | 1.39Å | 1.37Å | Aromatic |
| CAR | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAK | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAI | CAQ | sing | 1.38Å | 1.36Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAH | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAL | sing | 1.51Å | 1.53Å | |
| CAL | CAU | sing | 1.53Å | 1.52Å | |
| CAU | CAP | sing | 1.51Å | 1.53Å | |
| CAU | CAV | sing | 1.53Å | 1.53Å | |
| CAP | OAC | doub | 1.21Å | 1.23Å | |
| CAP | CAT | sing | 1.51Å | 1.51Å | |
| CAT | OAF | sing | 1.43Å | 1.45Å | |
| CAT | CAS | sing | 1.53Å | 1.53Å | |
| CAS | OAE | sing | 1.43Å | 1.43Å | |
| CAS | CAM | sing | 1.53Å | 1.55Å | |
| CAM | CAV | sing | 1.53Å | 1.53Å | |
| CAV | CAO | sing | 1.51Å | 1.54Å | |
| CAV | OAG | sing | 1.43Å | 1.46Å | |
| CAO | OAD | sing | 1.34Å | 1.26Å | |
| CAO | OAB | doub | 1.21Å | 1.26Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAU | HAU | sing | 1.09Å | 1.10Å | |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| OAF | HAF | sing | 0.97Å | 0.95Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| OAE | HAE | sing | 0.97Å | 0.95Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| OAG | HAG | sing | 0.97Å | 0.95Å | |
| OAD | HAD | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAN | CAR | 111.3° | 117.1° |
| OAN | CAA | HAA1 | 109.5° | 109.4° |
| OAN | CAA | HAA2 | 109.5° | 109.5° |
| OAN | CAA | HAA3 | 109.4° | 109.5° |
| OAN | CAR | CAK | 116.5° | 120.1° |
| OAN | CAR | CAJ | 126.6° | 120.0° |
| CAK | CAR | CAJ | 116.9° | 119.9° |
| CAR | CAK | CAI | 123.0° | 119.9° |
| CAR | CAK | HAK | 118.5° | 120.0° |
| CAR | CAJ | CAH | 119.8° | 119.9° |
| CAR | CAJ | HAJ | 120.1° | 120.1° |
| CAK | CAI | CAQ | 121.4° | 120.1° |
| CAI | CAK | HAK | 118.5° | 120.0° |
| CAK | CAI | HAI | 119.3° | 119.9° |
| CAI | CAQ | CAH | 117.0° | 120.1° |
| CAI | CAQ | CAL | 116.4° | 120.0° |
| CAQ | CAI | HAI | 119.3° | 120.0° |
| CAJ | CAH | CAQ | 121.8° | 120.1° |
| CAH | CAJ | HAJ | 120.0° | 120.0° |
| CAJ | CAH | HAH | 119.1° | 120.0° |
| CAH | CAQ | CAL | 126.6° | 120.0° |
| CAQ | CAH | HAH | 119.1° | 120.0° |
| CAQ | CAL | CAU | 114.9° | 109.5° |
| CAQ | CAL | HAL1 | 107.7° | 109.5° |
| CAQ | CAL | HAL2 | 106.5° | 109.4° |
| CAL | CAU | CAP | 108.8° | 109.7° |
| CAL | CAU | CAV | 112.4° | 109.7° |
| CAU | CAL | HAL1 | 107.7° | 109.5° |
| CAU | CAL | HAL2 | 106.5° | 109.5° |
| CAL | CAU | HAU | 108.1° | 109.7° |
| CAP | CAU | CAV | 109.9° | 108.5° |
| CAU | CAP | OAC | 121.7° | 120.8° |
| CAU | CAP | CAT | 119.1° | 118.3° |
| CAP | CAU | HAU | 110.7° | 109.6° |
| CAU | CAV | CAM | 109.3° | 109.4° |
| CAU | CAV | CAO | 109.2° | 109.5° |
| CAU | CAV | OAG | 112.0° | 109.5° |
| CAV | CAU | HAU | 106.9° | 109.8° |
| OAC | CAP | CAT | 119.2° | 120.9° |
| CAP | CAT | OAF | 108.5° | 109.6° |
| CAP | CAT | CAS | 108.2° | 108.5° |
| CAP | CAT | HAT | 110.4° | 109.6° |
| OAF | CAT | CAS | 108.1° | 109.6° |
| OAF | CAT | HAT | 110.6° | 109.6° |
| CAT | OAF | HAF | 109.5° | 114.0° |
| CAT | CAS | OAE | 108.4° | 109.5° |
| CAT | CAS | CAM | 113.6° | 109.4° |
| CAS | CAT | HAT | 110.8° | 109.8° |
| CAT | CAS | HAS | 107.9° | 109.4° |
| OAE | CAS | CAM | 111.0° | 109.5° |
| OAE | CAS | HAS | 110.7° | 109.5° |
| CAS | OAE | HAE | 109.5° | 114.0° |
| CAS | CAM | CAV | 113.6° | 109.8° |
| CAM | CAS | HAS | 105.2° | 109.5° |
| CAS | CAM | HAM1 | 108.1° | 109.4° |
| CAS | CAM | HAM2 | 107.2° | 109.4° |
| CAM | CAV | CAO | 108.8° | 109.5° |
| CAM | CAV | OAG | 109.3° | 109.5° |
| CAV | CAM | HAM1 | 108.1° | 109.4° |
| CAV | CAM | HAM2 | 107.2° | 109.4° |
| CAO | CAV | OAG | 108.2° | 109.5° |
| CAV | CAO | OAD | 117.0° | 120.0° |
| CAV | CAO | OAB | 117.0° | 120.0° |
| CAV | OAG | HAG | 109.5° | 114.0° |
| OAD | CAO | OAB | 125.8° | 120.0° |
| CAO | OAD | HAD | 109.5° | 117.0° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.4° |
| HAL1 | CAL | HAL2 | 113.8° | 109.4° |
| HAM1 | CAM | HAM2 | 112.7° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAN | CAR | CAK | 169.2° | 180.0° |
| CAA | OAN | CAR | CAJ | 10.9° | 0.2° |
| OAN | CAA | HAA1 | HAA2 | 120.0° | 120.1° |
| OAN | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| OAN | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| OAN | CAR | CAK | CAJ | 179.9° | 179.8° |
| OAN | CAR | CAK | CAI | 179.5° | 180.0° |
| OAN | CAR | CAJ | CAH | 180.0° | 180.0° |
| CAR | OAN | CAA | HAA1 | 151.2° | 60.0° |
| CAR | OAN | CAA | HAA2 | 31.3° | 180.0° |
| CAR | OAN | CAA | HAA3 | 88.7° | 60.0° |
| OAN | CAR | CAK | HAK | 0.4° | 0.1° |
| OAN | CAR | CAJ | HAJ | 0.0° | 0.0° |
| CAR | CAK | CAI | HAK | 180.0° | 179.9° |
| CAR | CAK | CAI | CAQ | 0.9° | 0.0° |
| CAK | CAR | CAJ | CAH | 0.1° | 0.3° |
| CAK | CAR | CAJ | HAJ | 179.9° | 179.7° |
| CAR | CAK | CAI | HAI | 179.1° | 180.0° |
| CAJ | CAR | CAK | CAI | 0.6° | 0.3° |
| CAR | CAJ | CAH | HAJ | 180.0° | 180.0° |
| CAR | CAJ | CAH | CAQ | 0.0° | 0.0° |
| CAJ | CAR | CAK | HAK | 179.5° | 179.8° |
| CAR | CAJ | CAH | HAH | 179.9° | 179.9° |
| CAK | CAI | CAQ | HAI | 180.0° | 180.0° |
| CAK | CAI | CAQ | CAH | 0.7° | 0.2° |
| CAK | CAI | CAQ | CAL | 178.4° | 180.0° |
| CAI | CAQ | CAH | CAJ | 0.3° | 0.2° |
| CAI | CAQ | CAH | CAL | 179.1° | 179.8° |
| CAI | CAQ | CAL | CAU | 100.4° | 81.9° |
| CAQ | CAI | CAK | HAK | 179.1° | 179.9° |
| CAI | CAQ | CAH | HAH | 179.6° | 179.7° |
| CAI | CAQ | CAL | HAL1 | 139.6° | 158.1° |
| CAI | CAQ | CAL | HAL2 | 17.2° | 38.1° |
| CAJ | CAH | CAQ | HAH | 180.0° | 179.9° |
| CAJ | CAH | CAQ | CAL | 178.7° | 180.0° |
| CAH | CAQ | CAL | CAU | 80.5° | 97.9° |
| CAQ | CAH | CAJ | HAJ | 179.9° | 180.0° |
| CAH | CAQ | CAI | HAI | 179.3° | 179.8° |
| CAH | CAQ | CAL | HAL1 | 39.5° | 22.2° |
| CAH | CAQ | CAL | HAL2 | 161.9° | 142.1° |
| CAQ | CAL | CAU | HAL1 | 120.0° | 120.1° |
| CAQ | CAL | CAU | HAL2 | 117.6° | 120.0° |
| CAQ | CAL | CAU | CAP | 86.9° | 67.3° |
| CAQ | CAL | CAU | CAV | 151.1° | 173.7° |
| CAL | CAQ | CAI | HAI | 1.6° | 0.0° |
| CAL | CAQ | CAH | HAH | 1.3° | 0.1° |
| CAQ | CAL | HAL1 | HAL2 | 117.8° | 120.0° |
| CAQ | CAL | CAU | HAU | 33.3° | 53.1° |
| CAL | CAU | CAP | CAV | 123.5° | 119.7° |
| CAL | CAU | CAP | HAU | 118.6° | 120.4° |
| CAL | CAU | CAV | HAU | 118.5° | 120.5° |
| CAL | CAU | CAP | OAC | 1.7° | 8.9° |
| CAL | CAU | CAP | CAT | 177.5° | 171.1° |
| CAL | CAU | CAV | CAM | 174.2° | 174.3° |
| CAL | CAU | CAV | CAO | 66.9° | 65.7° |
| CAL | CAU | CAV | OAG | 53.0° | 54.3° |
| CAU | CAL | HAL1 | HAL2 | 117.8° | 120.0° |
| CAP | CAU | CAV | HAU | 120.2° | 119.7° |
| CAU | CAP | OAC | CAT | 179.2° | 180.0° |
| CAU | CAP | CAT | OAF | 166.9° | 171.1° |
| CAU | CAP | CAT | CAS | 49.8° | 51.3° |
| CAP | CAU | CAV | CAM | 52.8° | 54.6° |
| CAP | CAU | CAV | CAO | 171.7° | 174.6° |
| CAP | CAU | CAV | OAG | 68.4° | 65.4° |
| CAP | CAU | CAL | HAL1 | 33.1° | 52.8° |
| CAP | CAU | CAL | HAL2 | 155.5° | 172.7° |
| CAU | CAP | CAT | HAT | 71.7° | 68.6° |
| CAV | CAU | CAP | OAC | 125.3° | 128.7° |
| CAV | CAU | CAP | CAT | 54.0° | 51.3° |
| CAU | CAV | CAM | CAS | 55.6° | 63.6° |
| CAU | CAV | CAM | CAO | 119.1° | 120.0° |
| CAU | CAV | CAM | OAG | 122.9° | 120.0° |
| CAU | CAV | CAO | OAG | 122.2° | 120.0° |
| CAU | CAV | CAO | OAD | 78.7° | 155.0° |
| CAU | CAV | CAO | OAB | 105.4° | 25.0° |
| CAV | CAU | CAL | HAL1 | 88.9° | 66.3° |
| CAV | CAU | CAL | HAL2 | 33.5° | 53.7° |
| CAU | CAV | CAM | HAM1 | 64.4° | 56.5° |
| CAU | CAV | CAM | HAM2 | 173.8° | 176.3° |
| CAU | CAV | OAG | HAG | 84.5° | 180.0° |
| OAC | CAP | CAT | OAF | 12.3° | 8.9° |
| OAC | CAP | CAT | CAS | 129.5° | 128.7° |
| OAC | CAP | CAU | HAU | 116.9° | 111.5° |
| OAC | CAP | CAT | HAT | 109.0° | 111.4° |
| CAP | CAT | OAF | CAS | 117.2° | 119.1° |
| CAP | CAT | OAF | HAT | 121.3° | 120.4° |
| CAP | CAT | CAS | HAT | 121.3° | 119.8° |
| CAP | CAT | CAS | OAE | 171.3° | 174.6° |
| CAP | CAT | CAS | CAM | 47.4° | 54.6° |
| CAT | CAP | CAU | HAU | 63.9° | 68.5° |
| CAP | CAT | OAF | HAF | 151.8° | 60.0° |
| CAP | CAT | CAS | HAS | 68.8° | 65.4° |
| OAF | CAT | CAS | HAT | 121.4° | 120.5° |
| OAF | CAT | CAS | OAE | 71.3° | 65.7° |
| OAF | CAT | CAS | CAM | 164.8° | 174.3° |
| OAF | CAT | CAS | HAS | 48.6° | 54.3° |
| CAT | CAS | OAE | CAM | 125.4° | 119.9° |
| CAT | CAS | OAE | HAS | 118.2° | 120.0° |
| CAT | CAS | CAM | HAS | 117.8° | 120.0° |
| CAT | CAS | CAM | CAV | 54.3° | 63.6° |
| CAS | CAT | OAF | HAF | 91.0° | 179.1° |
| CAT | CAS | OAE | HAE | 97.5° | 60.0° |
| CAT | CAS | CAM | HAM1 | 65.7° | 56.5° |
| CAT | CAS | CAM | HAM2 | 172.5° | 176.3° |
| OAE | CAS | CAM | HAS | 119.7° | 120.1° |
| OAE | CAS | CAM | CAV | 176.7° | 176.4° |
| OAE | CAS | CAT | HAT | 50.0° | 54.8° |
| OAE | CAS | CAM | HAM1 | 56.7° | 63.4° |
| OAE | CAS | CAM | HAM2 | 65.1° | 56.3° |
| CAS | CAM | CAV | HAM1 | 120.0° | 120.1° |
| CAS | CAM | CAV | HAM2 | 118.2° | 120.1° |
| CAS | CAM | CAV | CAO | 174.7° | 176.4° |
| CAS | CAM | CAV | OAG | 67.3° | 56.4° |
| CAM | CAS | CAT | HAT | 73.8° | 65.2° |
| CAM | CAS | OAE | HAE | 27.9° | 180.0° |
| CAS | CAM | HAM1 | HAM2 | 118.3° | 119.8° |
| CAM | CAV | CAO | OAG | 118.6° | 120.0° |
| CAM | CAV | CAO | OAD | 40.5° | 85.1° |
| CAM | CAV | CAO | OAB | 135.4° | 94.9° |
| CAM | CAV | CAU | HAU | 67.4° | 65.1° |
| CAV | CAM | CAS | HAS | 63.5° | 56.4° |
| CAV | CAM | HAM1 | HAM2 | 118.3° | 119.8° |
| CAM | CAV | OAG | HAG | 36.7° | 60.0° |
| CAV | CAO | OAD | OAB | 175.5° | 180.0° |
| CAO | CAV | CAU | HAU | 51.5° | 54.8° |
| CAO | CAV | CAM | HAM1 | 54.7° | 63.4° |
| CAO | CAV | CAM | HAM2 | 67.1° | 56.3° |
| CAO | CAV | OAG | HAG | 155.1° | 60.0° |
| CAV | CAO | OAD | HAD | 175.5° | 180.0° |
| OAG | CAV | CAO | OAD | 159.1° | 34.9° |
| OAG | CAV | CAO | OAB | 16.8° | 145.0° |
| OAG | CAV | CAU | HAU | 171.4° | 174.8° |
| OAG | CAV | CAM | HAM1 | 172.7° | 176.6° |
| OAG | CAV | CAM | HAM2 | 50.9° | 63.7° |
| OAB | CAO | OAD | HAD | 0.0° | 0.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAK | CAK | CAI | HAI | 0.9° | 0.1° |
| HAJ | CAJ | CAH | HAH | 0.1° | 0.0° |
| HAL1 | CAL | CAU | HAU | 153.3° | 173.2° |
| HAL2 | CAL | CAU | HAU | 84.3° | 66.9° |
| HAT | CAT | OAF | HAF | 30.5° | 60.3° |
| HAT | CAT | CAS | HAS | 169.9° | 174.8° |
| HAS | CAS | OAE | HAE | 144.3° | 59.9° |
| HAS | CAS | CAM | HAM1 | 176.4° | 176.5° |
| HAS | CAS | CAM | HAM2 | 54.7° | 63.7° |
