NDY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAI | sing | 1.38Å | 1.42Å | Aromatic |
| CAK | CAQ | doub | 1.38Å | 1.42Å | Aromatic |
| CAI | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAL | doub | 1.38Å | 1.42Å | Aromatic |
| CAL | CAQ | sing | 1.38Å | 1.41Å | Aromatic |
| CAQ | CAM | sing | 1.51Å | 1.46Å | |
| CAM | CAR | sing | 1.53Å | 1.56Å | |
| CAR | OAC | sing | 1.43Å | 1.41Å | |
| CAR | CAP | sing | 1.51Å | 1.46Å | |
| CAP | CAG | doub | 1.30Å | 1.39Å | |
| CAP | CAT | sing | 1.50Å | 1.45Å | |
| CAG | CAU | sing | 1.50Å | 1.45Å | |
| CAU | CAO | sing | 1.51Å | 1.47Å | |
| CAU | OAF | sing | 1.43Å | 1.46Å | |
| CAU | CAN | sing | 1.53Å | 1.54Å | |
| CAO | OAB | sing | 1.34Å | 1.26Å | |
| CAO | OAA | doub | 1.21Å | 1.24Å | |
| CAN | CAS | sing | 1.53Å | 1.50Å | |
| CAS | OAD | sing | 1.43Å | 1.50Å | |
| CAS | CAT | sing | 1.53Å | 1.57Å | |
| CAT | OAE | sing | 1.43Å | 1.44Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| OAC | HAC | sing | 0.97Å | 0.95Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| OAF | HAF | sing | 0.97Å | 0.95Å | |
| CAN | HAN1 | sing | 1.09Å | 1.10Å | |
| CAN | HAN2 | sing | 1.09Å | 1.10Å | |
| OAB | HAB | sing | 0.97Å | 0.95Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| OAD | HAD | sing | 0.97Å | 0.95Å | |
| OAE | HAE | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAK | CAQ | 122.7° | 120.0° |
| CAK | CAI | CAH | 121.1° | 120.0° |
| CAI | CAK | HAK | 118.7° | 120.0° |
| CAK | CAI | HAI | 119.4° | 120.0° |
| CAK | CAQ | CAL | 115.3° | 120.0° |
| CAK | CAQ | CAM | 126.2° | 120.0° |
| CAQ | CAK | HAK | 118.7° | 120.0° |
| CAI | CAH | CAJ | 117.3° | 120.0° |
| CAH | CAI | HAI | 119.5° | 120.0° |
| CAI | CAH | HAH | 121.4° | 120.0° |
| CAH | CAJ | CAL | 121.8° | 120.0° |
| CAJ | CAH | HAH | 121.3° | 120.0° |
| CAH | CAJ | HAJ | 119.1° | 120.0° |
| CAJ | CAL | CAQ | 121.9° | 120.0° |
| CAL | CAJ | HAJ | 119.1° | 120.0° |
| CAJ | CAL | HAL | 119.0° | 120.0° |
| CAL | CAQ | CAM | 118.5° | 120.0° |
| CAQ | CAL | HAL | 119.0° | 120.0° |
| CAQ | CAM | CAR | 115.5° | 109.5° |
| CAQ | CAM | HAM1 | 108.0° | 109.5° |
| CAQ | CAM | HAM2 | 107.9° | 109.4° |
| CAM | CAR | OAC | 103.6° | 109.5° |
| CAM | CAR | CAP | 120.2° | 109.5° |
| CAR | CAM | HAM1 | 107.9° | 109.5° |
| CAR | CAM | HAM2 | 107.9° | 109.4° |
| CAM | CAR | HAR | 107.0° | 109.5° |
| OAC | CAR | CAP | 108.7° | 109.5° |
| OAC | CAR | HAR | 108.8° | 109.5° |
| CAR | OAC | HAC | 109.5° | 114.0° |
| CAR | CAP | CAG | 121.2° | 118.0° |
| CAR | CAP | CAT | 119.8° | 118.0° |
| CAP | CAR | HAR | 108.1° | 109.5° |
| CAG | CAP | CAT | 119.0° | 124.1° |
| CAP | CAG | CAU | 125.8° | 124.1° |
| CAP | CAG | HAG | 117.1° | 117.9° |
| CAP | CAT | CAS | 115.8° | 110.1° |
| CAP | CAT | OAE | 113.9° | 109.3° |
| CAP | CAT | HAT | 109.3° | 109.4° |
| CAG | CAU | CAO | 106.0° | 109.3° |
| CAG | CAU | OAF | 109.8° | 109.4° |
| CAG | CAU | CAN | 113.8° | 110.2° |
| CAU | CAG | HAG | 117.1° | 118.0° |
| CAO | CAU | OAF | 110.2° | 109.4° |
| CAO | CAU | CAN | 110.6° | 109.4° |
| CAU | CAO | OAB | 121.7° | 120.0° |
| CAU | CAO | OAA | 117.8° | 120.0° |
| OAF | CAU | CAN | 106.4° | 109.3° |
| CAU | OAF | HAF | 109.5° | 114.0° |
| CAU | CAN | CAS | 109.4° | 108.4° |
| CAU | CAN | HAN1 | 109.5° | 109.7° |
| CAU | CAN | HAN2 | 109.5° | 109.6° |
| OAB | CAO | OAA | 120.5° | 119.9° |
| CAO | OAB | HAB | 109.5° | 117.1° |
| CAN | CAS | OAD | 111.1° | 109.7° |
| CAN | CAS | CAT | 111.8° | 108.3° |
| CAS | CAN | HAN1 | 109.5° | 109.6° |
| CAS | CAN | HAN2 | 109.5° | 109.6° |
| CAN | CAS | HAS | 109.1° | 109.6° |
| OAD | CAS | CAT | 107.5° | 109.6° |
| OAD | CAS | HAS | 109.2° | 109.6° |
| CAS | OAD | HAD | 109.5° | 114.0° |
| CAS | CAT | OAE | 100.2° | 109.3° |
| CAS | CAT | HAT | 107.7° | 109.5° |
| CAT | CAS | HAS | 108.2° | 110.0° |
| OAE | CAT | HAT | 109.4° | 109.2° |
| CAT | OAE | HAE | 109.5° | 114.0° |
| HAM1 | CAM | HAM2 | 109.5° | 109.5° |
| HAN1 | CAN | HAN2 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAK | CAQ | HAK | 180.0° | 179.7° |
| CAK | CAI | CAH | HAI | 180.0° | 179.9° |
| CAK | CAI | CAH | CAJ | 0.0° | 0.1° |
| CAI | CAK | CAQ | CAL | 0.6° | 0.0° |
| CAI | CAK | CAQ | CAM | 179.0° | 180.0° |
| CAK | CAI | CAH | HAH | 180.0° | 179.9° |
| CAQ | CAK | CAI | CAH | 0.4° | 0.1° |
| CAK | CAQ | CAL | CAJ | 0.5° | 0.1° |
| CAK | CAQ | CAL | CAM | 179.6° | 180.0° |
| CAK | CAQ | CAM | CAR | 12.9° | 89.9° |
| CAQ | CAK | CAI | HAI | 179.6° | 179.9° |
| CAK | CAQ | CAL | HAL | 179.5° | 179.9° |
| CAK | CAQ | CAM | HAM1 | 107.9° | 150.0° |
| CAK | CAQ | CAM | HAM2 | 133.8° | 30.0° |
| CAI | CAH | CAJ | HAH | 180.0° | 180.0° |
| CAI | CAH | CAJ | CAL | 0.2° | 0.0° |
| CAH | CAI | CAK | HAK | 179.5° | 179.7° |
| CAI | CAH | CAJ | HAJ | 179.8° | 180.0° |
| CAH | CAJ | CAL | HAJ | 180.0° | 180.0° |
| CAH | CAJ | CAL | CAQ | 0.1° | 0.1° |
| CAJ | CAH | CAI | HAI | 180.0° | 179.9° |
| CAH | CAJ | CAL | HAL | 179.9° | 179.9° |
| CAJ | CAL | CAQ | HAL | 180.0° | 179.9° |
| CAJ | CAL | CAQ | CAM | 179.2° | 180.0° |
| CAL | CAJ | CAH | HAH | 179.8° | 180.0° |
| CAL | CAQ | CAM | CAR | 166.7° | 90.1° |
| CAL | CAQ | CAK | HAK | 179.3° | 179.7° |
| CAQ | CAL | CAJ | HAJ | 179.9° | 179.9° |
| CAL | CAQ | CAM | HAM1 | 72.4° | 29.9° |
| CAL | CAQ | CAM | HAM2 | 45.8° | 150.0° |
| CAQ | CAM | CAR | HAM1 | 120.9° | 120.0° |
| CAQ | CAM | CAR | HAM2 | 120.9° | 119.9° |
| CAQ | CAM | CAR | OAC | 88.2° | 63.8° |
| CAQ | CAM | CAR | CAP | 150.4° | 176.3° |
| CAM | CAQ | CAK | HAK | 1.1° | 0.3° |
| CAM | CAQ | CAL | HAL | 0.8° | 0.1° |
| CAQ | CAM | HAM1 | HAM2 | 117.2° | 120.0° |
| CAQ | CAM | CAR | HAR | 26.7° | 56.3° |
| CAM | CAR | OAC | CAP | 128.9° | 120.0° |
| CAM | CAR | OAC | HAR | 113.5° | 120.0° |
| CAM | CAR | CAP | HAR | 123.1° | 120.0° |
| CAM | CAR | CAP | CAG | 1.4° | 112.6° |
| CAM | CAR | CAP | CAT | 176.9° | 67.1° |
| CAR | CAM | HAM1 | HAM2 | 117.2° | 120.0° |
| CAM | CAR | OAC | HAC | 180.0° | 59.9° |
| OAC | CAR | CAP | HAR | 118.0° | 120.0° |
| OAC | CAR | CAP | CAG | 117.5° | 7.4° |
| OAC | CAR | CAP | CAT | 64.2° | 172.9° |
| OAC | CAR | CAM | HAM1 | 32.7° | 56.3° |
| OAC | CAR | CAM | HAM2 | 151.0° | 176.3° |
| CAR | CAP | CAG | CAT | 178.4° | 179.7° |
| CAR | CAP | CAG | CAU | 175.6° | 179.5° |
| CAR | CAP | CAT | CAS | 171.7° | 162.7° |
| CAR | CAP | CAT | OAE | 56.2° | 42.6° |
| CAP | CAR | CAM | HAM1 | 88.7° | 63.7° |
| CAP | CAR | CAM | HAM2 | 29.5° | 56.3° |
| CAP | CAR | OAC | HAC | 51.1° | 60.0° |
| CAR | CAP | CAG | HAG | 4.5° | 0.4° |
| CAR | CAP | CAT | HAT | 66.4° | 76.9° |
| CAP | CAG | CAU | HAG | 180.0° | 179.9° |
| CAP | CAG | CAU | CAO | 136.9° | 137.4° |
| CAP | CAG | CAU | OAF | 104.1° | 102.9° |
| CAP | CAG | CAU | CAN | 15.0° | 17.2° |
| CAG | CAP | CAT | CAS | 10.0° | 17.6° |
| CAG | CAP | CAT | OAE | 125.4° | 137.7° |
| CAG | CAP | CAR | HAR | 124.5° | 127.4° |
| CAG | CAP | CAT | HAT | 111.9° | 102.8° |
| CAT | CAP | CAG | CAU | 2.8° | 0.8° |
| CAP | CAT | CAS | CAN | 40.7° | 49.8° |
| CAP | CAT | CAS | OAD | 162.8° | 169.4° |
| CAP | CAT | CAS | OAE | 123.0° | 120.1° |
| CAP | CAT | CAS | HAT | 122.7° | 120.3° |
| CAP | CAT | OAE | HAT | 122.7° | 119.6° |
| CAT | CAP | CAR | HAR | 53.8° | 52.9° |
| CAT | CAP | CAG | HAG | 177.2° | 179.3° |
| CAP | CAT | CAS | HAS | 79.4° | 70.0° |
| CAP | CAT | OAE | HAE | 180.0° | 58.0° |
| CAG | CAU | CAO | OAF | 118.8° | 119.7° |
| CAG | CAU | CAO | CAN | 123.9° | 120.7° |
| CAG | CAU | OAF | CAN | 123.6° | 120.7° |
| CAG | CAU | CAO | OAB | 103.0° | 85.0° |
| CAG | CAU | CAO | OAA | 76.4° | 95.0° |
| CAG | CAU | CAN | CAS | 44.3° | 49.5° |
| CAG | CAU | OAF | HAF | 97.9° | 60.0° |
| CAG | CAU | CAN | HAN1 | 164.3° | 169.2° |
| CAG | CAU | CAN | HAN2 | 75.7° | 70.2° |
| CAO | CAU | OAF | CAN | 120.0° | 119.7° |
| CAU | CAO | OAB | OAA | 179.4° | 179.9° |
| CAO | CAU | CAN | CAS | 163.6° | 169.6° |
| CAO | CAU | CAG | HAG | 43.2° | 42.7° |
| CAO | CAU | OAF | HAF | 18.5° | 59.7° |
| CAO | CAU | CAN | HAN1 | 76.4° | 70.7° |
| CAO | CAU | CAN | HAN2 | 43.6° | 50.0° |
| CAU | CAO | OAB | HAB | 179.4° | 179.9° |
| OAF | CAU | CAO | OAB | 138.2° | 34.7° |
| OAF | CAU | CAO | OAA | 42.3° | 145.3° |
| OAF | CAU | CAN | CAS | 76.7° | 70.7° |
| OAF | CAU | CAG | HAG | 75.9° | 77.0° |
| OAF | CAU | CAN | HAN1 | 43.3° | 49.0° |
| OAF | CAU | CAN | HAN2 | 163.3° | 169.6° |
| CAN | CAU | CAO | OAB | 20.9° | 154.3° |
| CAN | CAU | CAO | OAA | 159.7° | 25.6° |
| CAU | CAN | CAS | HAN1 | 120.0° | 119.7° |
| CAU | CAN | CAS | HAN2 | 120.0° | 119.7° |
| CAU | CAN | CAS | OAD | 176.6° | 172.9° |
| CAU | CAN | CAS | CAT | 56.6° | 67.6° |
| CAN | CAU | CAG | HAG | 165.0° | 162.9° |
| CAN | CAU | OAF | HAF | 138.5° | 179.4° |
| CAU | CAN | HAN1 | HAN2 | 120.0° | 120.5° |
| CAU | CAN | CAS | HAS | 63.0° | 52.4° |
| OAA | CAO | OAB | HAB | 0.0° | 0.0° |
| CAN | CAS | OAD | CAT | 122.5° | 118.8° |
| CAN | CAS | OAD | HAS | 120.3° | 120.4° |
| CAN | CAS | CAT | HAS | 120.1° | 119.8° |
| CAN | CAS | CAT | OAE | 163.6° | 169.9° |
| CAN | CAS | CAT | HAT | 82.1° | 70.6° |
| CAS | CAN | HAN1 | HAN2 | 120.1° | 120.5° |
| CAN | CAS | OAD | HAD | 180.0° | 60.0° |
| OAD | CAS | CAT | HAS | 117.8° | 120.6° |
| OAD | CAS | CAT | OAE | 74.2° | 70.5° |
| OAD | CAS | CAT | HAT | 40.1° | 49.0° |
| OAD | CAS | CAN | HAN1 | 63.4° | 53.2° |
| OAD | CAS | CAN | HAN2 | 56.6° | 67.5° |
| CAS | CAT | OAE | HAT | 113.0° | 119.8° |
| CAT | CAS | CAN | HAN1 | 176.5° | 172.7° |
| CAT | CAS | CAN | HAN2 | 63.4° | 52.1° |
| CAT | CAS | OAD | HAD | 57.4° | 178.7° |
| CAS | CAT | OAE | HAE | 55.7° | 178.6° |
| OAE | CAT | CAS | HAS | 43.5° | 50.1° |
| HAK | CAK | CAI | HAI | 0.4° | 0.4° |
| HAI | CAI | CAH | HAH | 0.0° | 0.0° |
| HAH | CAH | CAJ | HAJ | 0.2° | 0.0° |
| HAJ | CAJ | CAL | HAL | 0.1° | 0.0° |
| HAM1 | CAM | CAR | HAR | 147.6° | 176.3° |
| HAM2 | CAM | CAR | HAR | 94.1° | 63.7° |
| HAR | CAR | OAC | HAC | 66.4° | 180.0° |
| HAT | CAT | CAS | HAS | 157.8° | 169.6° |
| HAT | CAT | OAE | HAE | 57.4° | 61.6° |
| HAN1 | CAN | CAS | HAS | 56.9° | 67.3° |
| HAN2 | CAN | CAS | HAS | 177.0° | 172.1° |
| HAS | CAS | OAD | HAD | 59.7° | 60.5° |
