61K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAM | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | CAL | sing | 1.35Å | 1.33Å | Aromatic |
| CBA | S1 | sing | 1.76Å | 1.73Å | |
| OAE | S1 | doub | 1.42Å | 1.49Å | |
| S1 | OAD | doub | 1.42Å | 1.49Å | |
| S1 | N6 | sing | 1.66Å | 1.63Å | |
| CAZ | N2 | sing | 1.34Å | 1.33Å | Aromatic |
| N2 | CAL | doub | 1.30Å | 1.33Å | Aromatic |
| CAW | N3 | sing | 1.35Å | 1.33Å | |
| N3 | CAO | sing | 1.47Å | 1.48Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N4 | CBD | sing | 1.39Å | 1.35Å | |
| N4 | CBB | sing | 1.34Å | 1.33Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| CBC | N5 | doub | 1.31Å | 1.35Å | |
| N8 | N5 | sing | 1.29Å | 1.25Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| N8 | CAX | sing | 1.39Å | 1.35Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| OAB | CAW | doub | 1.22Å | 1.24Å | |
| OAC | CBB | doub | 1.22Å | 1.24Å | |
| CAX | CAF | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAX | CAG | sing | 1.39Å | 1.40Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | CBA | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CBA | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAK | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAY | sing | 1.40Å | 1.40Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | CBD | sing | 1.39Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | CAZ | doub | 1.35Å | 1.33Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CBE | CAN | sing | 1.39Å | 1.41Å | Aromatic |
| CAY | CAN | doub | 1.40Å | 1.41Å | Aromatic |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAO | CAP | sing | 1.53Å | 1.53Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAP | CAZ | sing | 1.51Å | 1.53Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| CAY | CAW | sing | 1.48Å | 1.53Å | |
| CBB | CBC | sing | 1.47Å | 1.40Å | |
| CBE | CBC | sing | 1.48Å | 1.40Å | |
| CBD | CBE | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAM | N1 | CAL | 108.2° | 107.2° |
| N1 | CAM | CAZ | 107.9° | 106.8° |
| N1 | CAM | HAM | 126.0° | 126.6° |
| CAM | N1 | HN1 | 125.9° | 126.4° |
| N1 | CAL | N2 | 107.9° | 108.7° |
| N1 | CAL | HAL | 126.1° | 125.6° |
| CAL | N1 | HN1 | 125.9° | 126.4° |
| CBA | S1 | OAE | 105.9° | 106.4° |
| CBA | S1 | OAD | 107.9° | 106.4° |
| CBA | S1 | N6 | 110.8° | 107.2° |
| S1 | CBA | CAH | 120.1° | 119.9° |
| S1 | CBA | CAI | 118.9° | 119.9° |
| OAE | S1 | OAD | 109.0° | 123.1° |
| OAE | S1 | N6 | 110.7° | 106.4° |
| OAD | S1 | N6 | 112.3° | 106.4° |
| S1 | N6 | HN6 | 109.5° | 120.0° |
| S1 | N6 | HN6A | 109.5° | 120.0° |
| CAZ | N2 | CAL | 108.1° | 109.2° |
| N2 | CAZ | CAM | 107.9° | 108.0° |
| N2 | CAZ | CAP | 126.1° | 125.9° |
| N2 | CAL | HAL | 126.1° | 125.7° |
| CAW | N3 | CAO | 122.0° | 120.0° |
| CAW | N3 | HN3 | 119.0° | 120.0° |
| N3 | CAW | OAB | 124.3° | 120.0° |
| N3 | CAW | CAY | 116.3° | 120.0° |
| CAO | N3 | HN3 | 119.0° | 120.0° |
| N3 | CAO | CAP | 109.8° | 109.5° |
| N3 | CAO | HAO | 109.3° | 109.5° |
| N3 | CAO | HAOA | 109.3° | 109.4° |
| CBD | N4 | CBB | 108.2° | 111.6° |
| CBD | N4 | HN4 | 125.9° | 124.3° |
| N4 | CBD | CAK | 130.5° | 131.5° |
| N4 | CBD | CBE | 109.7° | 109.2° |
| CBB | N4 | HN4 | 125.9° | 124.1° |
| N4 | CBB | OAC | 124.8° | 126.1° |
| N4 | CBB | CBC | 109.8° | 108.0° |
| CBC | N5 | N8 | 122.9° | 120.1° |
| N5 | CBC | CBB | 125.6° | 127.5° |
| N5 | CBC | CBE | 126.1° | 127.6° |
| N5 | N8 | CAX | 123.1° | 120.0° |
| N5 | N8 | HN8 | 118.5° | 119.9° |
| HN6 | N6 | HN6A | 109.4° | 120.1° |
| CAX | N8 | HN8 | 118.5° | 120.1° |
| N8 | CAX | CAF | 120.0° | 120.1° |
| N8 | CAX | CAG | 120.5° | 120.1° |
| OAB | CAW | CAY | 119.2° | 120.0° |
| OAC | CBB | CBC | 125.5° | 126.0° |
| CAX | CAF | CAH | 120.6° | 119.9° |
| CAX | CAF | HAF | 119.7° | 120.0° |
| CAF | CAX | CAG | 119.3° | 119.9° |
| CAH | CAF | HAF | 119.7° | 120.1° |
| CAF | CAH | CBA | 119.4° | 120.1° |
| CAF | CAH | HAH | 120.3° | 119.9° |
| CAX | CAG | CAI | 120.7° | 119.9° |
| CAX | CAG | HAG | 119.6° | 120.1° |
| CAI | CAG | HAG | 119.7° | 120.0° |
| CAG | CAI | CBA | 119.0° | 120.1° |
| CAG | CAI | HAI | 120.5° | 120.0° |
| CBA | CAH | HAH | 120.3° | 119.9° |
| CAH | CBA | CAI | 121.0° | 120.2° |
| CBA | CAI | HAI | 120.5° | 120.0° |
| CAK | CAJ | CAY | 119.4° | 120.5° |
| CAK | CAJ | HAJ | 120.3° | 119.7° |
| CAJ | CAK | CBD | 120.9° | 120.3° |
| CAJ | CAK | HAK | 119.6° | 119.9° |
| CAY | CAJ | HAJ | 120.3° | 119.8° |
| CAJ | CAY | CAN | 120.3° | 119.8° |
| CAJ | CAY | CAW | 117.0° | 120.1° |
| CBD | CAK | HAK | 119.6° | 119.8° |
| CAK | CBD | CBE | 119.8° | 119.3° |
| CAZ | CAM | HAM | 126.0° | 126.6° |
| CAM | CAZ | CAP | 126.0° | 126.0° |
| CBE | CAN | CAY | 119.7° | 119.6° |
| CBE | CAN | HAN | 120.2° | 120.2° |
| CAN | CBE | CBC | 134.1° | 133.1° |
| CAN | CBE | CBD | 119.8° | 120.5° |
| CAY | CAN | HAN | 120.2° | 120.2° |
| CAN | CAY | CAW | 122.7° | 120.1° |
| CAP | CAO | HAO | 109.4° | 109.5° |
| CAP | CAO | HAOA | 109.3° | 109.5° |
| CAO | CAP | CAZ | 111.9° | 109.5° |
| CAO | CAP | HAP | 108.7° | 109.5° |
| CAO | CAP | HAPA | 108.7° | 109.5° |
| HAO | CAO | HAOA | 109.6° | 109.5° |
| CAZ | CAP | HAP | 108.7° | 109.4° |
| CAZ | CAP | HAPA | 108.7° | 109.5° |
| HAP | CAP | HAPA | 110.3° | 109.4° |
| CBB | CBC | CBE | 106.5° | 104.9° |
| CBC | CBE | CBD | 105.6° | 106.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAM | N1 | CAL | HN1 | 180.0° | 179.8° |
| N1 | CAM | CAZ | N2 | 0.5° | 0.2° |
| CAM | N1 | CAL | N2 | 0.5° | 0.2° |
| CAM | N1 | CAL | HAL | 179.5° | 179.8° |
| N1 | CAM | CAZ | HAM | 180.0° | 180.0° |
| N1 | CAM | CAZ | CAP | 179.6° | 180.0° |
| N1 | CAL | N2 | CAZ | 0.2° | 0.3° |
| N1 | CAL | N2 | HAL | 180.0° | 180.0° |
| CAL | N1 | CAM | CAZ | 0.6° | 0.0° |
| CAL | N1 | CAM | HAM | 179.3° | 180.0° |
| CBA | S1 | OAE | OAD | 115.8° | 123.0° |
| CBA | S1 | OAE | N6 | 120.2° | 114.1° |
| CBA | S1 | OAD | N6 | 122.4° | 114.1° |
| CBA | S1 | N6 | HN6 | 180.0° | 0.1° |
| CBA | S1 | N6 | HN6A | 60.0° | 180.0° |
| S1 | CBA | CAH | CAF | 179.5° | 180.0° |
| S1 | CBA | CAI | CAG | 178.2° | 179.5° |
| S1 | CBA | CAH | CAI | 178.8° | 179.9° |
| S1 | CBA | CAH | HAH | 0.5° | 0.1° |
| S1 | CBA | CAI | HAI | 1.8° | 0.5° |
| OAE | S1 | OAD | N6 | 123.1° | 122.9° |
| OAE | S1 | N6 | HN6 | 62.8° | 113.6° |
| OAE | S1 | N6 | HN6A | 57.2° | 66.4° |
| OAE | S1 | CBA | CAH | 92.4° | 156.4° |
| OAE | S1 | CBA | CAI | 86.4° | 23.5° |
| OAD | S1 | N6 | HN6 | 59.3° | 113.5° |
| OAD | S1 | N6 | HN6A | 179.3° | 66.5° |
| OAD | S1 | CBA | CAH | 151.0° | 23.5° |
| OAD | S1 | CBA | CAI | 30.2° | 156.4° |
| S1 | N6 | HN6 | HN6A | 120.0° | 180.0° |
| N6 | S1 | CBA | CAH | 27.7° | 90.1° |
| N6 | S1 | CBA | CAI | 153.5° | 90.0° |
| CAZ | N2 | CAL | HAL | 179.8° | 179.7° |
| N2 | CAZ | CAM | CAP | 179.1° | 179.7° |
| N2 | CAZ | CAM | HAM | 179.4° | 179.8° |
| N2 | CAZ | CAP | CAO | 94.1° | 54.7° |
| N2 | CAZ | CAP | HAP | 25.9° | 174.7° |
| N2 | CAZ | CAP | HAPA | 145.9° | 65.4° |
| CAL | N2 | CAZ | CAM | 0.2° | 0.3° |
| CAL | N2 | CAZ | CAP | 179.3° | 179.9° |
| N2 | CAL | N1 | HN1 | 179.5° | 180.0° |
| CAW | N3 | CAO | HN3 | 180.0° | 179.9° |
| N3 | CAW | OAB | CAY | 174.0° | 179.9° |
| N3 | CAW | CAY | CAJ | 163.5° | 0.0° |
| N3 | CAW | CAY | CAN | 15.7° | 179.9° |
| CAW | N3 | CAO | CAP | 116.3° | 180.0° |
| CAW | N3 | CAO | HAO | 123.7° | 59.9° |
| CAW | N3 | CAO | HAOA | 3.7° | 60.1° |
| CAO | N3 | CAW | OAB | 4.4° | 0.1° |
| N3 | CAO | CAP | HAO | 120.0° | 120.0° |
| N3 | CAO | CAP | HAOA | 120.0° | 119.9° |
| N3 | CAO | HAO | HAOA | 119.8° | 119.9° |
| N3 | CAO | CAP | CAZ | 68.3° | 180.0° |
| N3 | CAO | CAP | HAP | 171.7° | 60.0° |
| N3 | CAO | CAP | HAPA | 51.7° | 60.0° |
| CAO | N3 | CAW | CAY | 178.5° | 180.0° |
| HN3 | N3 | CAW | OAB | 175.6° | 180.0° |
| HN3 | N3 | CAO | CAP | 63.7° | 0.0° |
| HN3 | N3 | CAO | HAO | 56.3° | 120.0° |
| HN3 | N3 | CAO | HAOA | 176.3° | 120.0° |
| HN3 | N3 | CAW | CAY | 1.5° | 0.1° |
| CBD | N4 | CBB | HN4 | 180.0° | 179.7° |
| CBD | N4 | CBB | OAC | 178.6° | 179.9° |
| N4 | CBD | CAK | CAJ | 179.4° | 180.0° |
| N4 | CBD | CAK | CBE | 178.5° | 180.0° |
| N4 | CBD | CAK | HAK | 0.6° | 0.0° |
| N4 | CBD | CBE | CAN | 177.8° | 180.0° |
| CBD | N4 | CBB | CBC | 1.0° | 0.1° |
| N4 | CBD | CBE | CBC | 4.2° | 0.0° |
| N4 | CBB | CBC | N5 | 169.2° | 180.0° |
| N4 | CBB | OAC | CBC | 179.5° | 179.8° |
| CBB | N4 | CBD | CAK | 176.5° | 180.0° |
| N4 | CBB | CBC | CBE | 3.6° | 0.1° |
| CBB | N4 | CBD | CBE | 2.1° | 0.0° |
| HN4 | N4 | CBB | OAC | 1.5° | 0.2° |
| HN4 | N4 | CBD | CAK | 3.5° | 0.3° |
| HN4 | N4 | CBB | CBC | 179.0° | 179.7° |
| HN4 | N4 | CBD | CBE | 178.0° | 179.7° |
| CBC | N5 | N8 | CAX | 175.9° | 180.0° |
| CBC | N5 | N8 | HN8 | 4.1° | 0.0° |
| N5 | CBC | CBB | OAC | 10.3° | 0.2° |
| N5 | CBC | CBE | CAN | 17.6° | 0.0° |
| N5 | CBC | CBB | CBE | 165.7° | 179.9° |
| N5 | CBC | CBE | CBD | 170.2° | 180.0° |
| N5 | N8 | CAX | HN8 | 180.0° | 180.0° |
| N5 | N8 | CAX | CAF | 19.9° | 180.0° |
| N5 | N8 | CAX | CAG | 165.3° | 0.0° |
| N8 | N5 | CBC | CBB | 4.8° | 0.1° |
| N8 | N5 | CBC | CBE | 167.7° | 180.0° |
| N8 | CAX | CAF | CAG | 174.9° | 180.0° |
| N8 | CAX | CAF | CAH | 176.1° | 180.0° |
| N8 | CAX | CAF | HAF | 3.8° | 0.2° |
| N8 | CAX | CAG | CAI | 177.4° | 179.5° |
| N8 | CAX | CAG | HAG | 2.6° | 0.3° |
| HN8 | N8 | CAX | CAF | 160.1° | 0.0° |
| HN8 | N8 | CAX | CAG | 14.7° | 180.0° |
| OAB | CAW | CAY | CAJ | 22.1° | 180.0° |
| OAB | CAW | CAY | CAN | 158.7° | 0.1° |
| OAC | CBB | CBC | CBE | 175.9° | 179.9° |
| CAX | CAF | CAH | HAF | 180.0° | 179.8° |
| CAF | CAX | CAG | CAI | 2.6° | 0.5° |
| CAF | CAX | CAG | HAG | 177.4° | 179.7° |
| CAX | CAF | CAH | CBA | 0.3° | 0.2° |
| CAX | CAF | CAH | HAH | 179.7° | 179.7° |
| CAH | CAF | CAX | CAG | 1.3° | 0.0° |
| CAF | CAH | CBA | HAH | 180.0° | 180.0° |
| CAF | CAH | CBA | CAI | 0.7° | 0.0° |
| HAF | CAF | CAX | CAG | 178.7° | 179.8° |
| HAF | CAF | CAH | CBA | 179.7° | 180.0° |
| HAF | CAF | CAH | HAH | 0.3° | 0.0° |
| CAX | CAG | CAI | HAG | 180.0° | 179.2° |
| CAX | CAG | CAI | CBA | 2.2° | 0.8° |
| CAX | CAG | CAI | HAI | 177.8° | 179.2° |
| CAG | CAI | CBA | CAH | 0.6° | 0.6° |
| CAG | CAI | CBA | HAI | 180.0° | 180.0° |
| HAG | CAG | CAI | CBA | 177.8° | 180.0° |
| HAG | CAG | CAI | HAI | 2.2° | 0.0° |
| CAH | CBA | CAI | HAI | 179.4° | 179.5° |
| HAH | CAH | CBA | CAI | 179.3° | 180.0° |
| CAK | CAJ | CAY | HAJ | 180.0° | 179.9° |
| CAJ | CAK | CBD | HAK | 180.0° | 180.0° |
| CAK | CAJ | CAY | CAN | 3.0° | 0.1° |
| CAK | CAJ | CAY | CAW | 177.7° | 180.0° |
| CAJ | CAK | CBD | CBE | 0.9° | 0.0° |
| CAY | CAJ | CAK | CBD | 2.9° | 0.1° |
| CAY | CAJ | CAK | HAK | 177.1° | 180.0° |
| CAJ | CAY | CAN | CBE | 1.1° | 0.1° |
| CAJ | CAY | CAN | CAW | 179.2° | 179.9° |
| CAJ | CAY | CAN | HAN | 178.9° | 180.0° |
| HAJ | CAJ | CAK | CBD | 177.1° | 180.0° |
| HAJ | CAJ | CAK | HAK | 2.9° | 0.0° |
| HAJ | CAJ | CAY | CAN | 177.0° | 180.0° |
| HAJ | CAJ | CAY | CAW | 2.3° | 0.1° |
| CAK | CBD | CBE | CAN | 1.0° | 0.0° |
| CAK | CBD | CBE | CBC | 174.6° | 180.0° |
| HAK | CAK | CBD | CBE | 179.1° | 180.0° |
| HAL | CAL | N1 | HN1 | 0.5° | 0.0° |
| CAM | CAZ | CAP | CAO | 87.0° | 125.0° |
| CAM | CAZ | CAP | HAP | 153.0° | 5.0° |
| CAM | CAZ | CAP | HAPA | 32.9° | 114.9° |
| CAZ | CAM | N1 | HN1 | 179.4° | 179.8° |
| HAM | CAM | CAZ | CAP | 0.4° | 0.0° |
| HAM | CAM | N1 | HN1 | 0.6° | 0.2° |
| CBE | CAN | CAY | HAN | 180.0° | 179.9° |
| CBE | CAN | CAY | CAW | 179.7° | 180.0° |
| CAN | CBE | CBC | CBB | 176.8° | 179.9° |
| CAN | CBE | CBC | CBD | 172.2° | 180.0° |
| CAY | CAN | CBE | CBC | 172.2° | 180.0° |
| CAY | CAN | CBE | CBD | 0.9° | 0.0° |
| HAN | CAN | CAY | CAW | 0.3° | 0.1° |
| HAN | CAN | CBE | CBC | 7.7° | 0.0° |
| HAN | CAN | CBE | CBD | 179.1° | 180.0° |
| CAP | CAO | HAO | HAOA | 119.9° | 120.1° |
| CAO | CAP | CAZ | HAP | 120.0° | 120.0° |
| CAO | CAP | CAZ | HAPA | 120.0° | 120.0° |
| CAO | CAP | HAP | HAPA | 119.0° | 120.0° |
| HAO | CAO | CAP | CAZ | 51.7° | 60.0° |
| HAO | CAO | CAP | HAP | 68.3° | 180.0° |
| HAO | CAO | CAP | HAPA | 171.7° | 60.0° |
| HAOA | CAO | CAP | CAZ | 171.7° | 60.1° |
| HAOA | CAO | CAP | HAP | 51.7° | 59.9° |
| HAOA | CAO | CAP | HAPA | 68.3° | 179.9° |
| CAZ | CAP | HAP | HAPA | 119.0° | 119.9° |
| CBB | CBC | CBE | CBD | 4.6° | 0.1° |
