A6D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.33Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| N7 | C8 | doub | 1.30Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N9 | CBB | sing | 1.47Å | 1.45Å | |
| OAB | NBD | doub | 1.22Å | 1.42Å | |
| OAC | CAY | sing | 1.43Å | 1.45Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAD | CAZ | sing | 1.43Å | 1.43Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| OAE | NBD | sing | 1.22Å | 1.41Å | |
| CAF | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAT | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAK | CAT | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | CAV | sing | 1.38Å | 1.41Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | SAR | sing | 1.81Å | 1.81Å | |
| CAL | CAT | sing | 1.51Å | 1.52Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAM | SAS | sing | 1.81Å | 1.83Å | |
| CAM | CBA | sing | 1.53Å | 1.57Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| OAQ | CBA | sing | 1.44Å | 1.47Å | |
| OAQ | CBB | sing | 1.44Å | 1.44Å | |
| SAR | SAS | sing | 2.05Å | 2.05Å | |
| CAV | NBD | sing | 1.48Å | 1.34Å | |
| CAY | CAZ | sing | 1.55Å | 1.52Å | |
| CAY | CBA | sing | 1.54Å | 1.54Å | |
| CAY | HAY | sing | 1.09Å | 1.10Å | |
| CAZ | CBB | sing | 1.55Å | 1.53Å | |
| CAZ | HAZ | sing | 1.09Å | 1.10Å | |
| CBA | HBA | sing | 1.09Å | 1.10Å | |
| CBB | HBB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.5° | 121.2° |
| N1 | C2 | N3 | 121.1° | 122.5° |
| N1 | C2 | H2 | 119.4° | 118.7° |
| N1 | C6 | C5 | 119.3° | 118.5° |
| N1 | C6 | N6 | 119.3° | 120.8° |
| N3 | C2 | H2 | 119.4° | 118.8° |
| C2 | N3 | C4 | 120.0° | 120.7° |
| N3 | C4 | C5 | 120.7° | 119.1° |
| N3 | C4 | N9 | 132.9° | 135.0° |
| C5 | C4 | N9 | 106.4° | 106.0° |
| C4 | C5 | C6 | 117.4° | 118.2° |
| C4 | C5 | N7 | 108.0° | 107.1° |
| C4 | N9 | C8 | 109.0° | 107.5° |
| C4 | N9 | CBB | 124.2° | 126.3° |
| C6 | C5 | N7 | 134.6° | 134.7° |
| C5 | C6 | N6 | 121.4° | 120.7° |
| C5 | N7 | C8 | 107.1° | 109.4° |
| C6 | N6 | HN6 | 109.5° | 120.0° |
| C6 | N6 | HN6A | 109.4° | 120.0° |
| HN6 | N6 | HN6A | 109.5° | 120.0° |
| N7 | C8 | N9 | 109.4° | 110.0° |
| N7 | C8 | H8 | 125.3° | 125.0° |
| N9 | C8 | H8 | 125.3° | 125.1° |
| C8 | N9 | CBB | 126.8° | 126.3° |
| N9 | CBB | OAQ | 110.0° | 110.4° |
| N9 | CBB | CAZ | 109.2° | 110.4° |
| N9 | CBB | HBB | 107.3° | 110.3° |
| OAB | NBD | OAE | 118.8° | 120.0° |
| OAB | NBD | CAV | 120.6° | 120.0° |
| CAY | OAC | HOAC | 109.5° | 114.0° |
| OAC | CAY | CAZ | 110.7° | 110.5° |
| OAC | CAY | CBA | 110.0° | 110.5° |
| OAC | CAY | HAY | 105.6° | 110.5° |
| CAZ | OAD | HOAD | 109.5° | 114.0° |
| OAD | CAZ | CAY | 112.2° | 110.5° |
| OAD | CAZ | CBB | 112.4° | 110.5° |
| OAD | CAZ | HAZ | 103.0° | 110.5° |
| OAE | NBD | CAV | 120.6° | 120.0° |
| CAG | CAF | CAH | 119.6° | 120.0° |
| CAG | CAF | HAF | 120.2° | 120.0° |
| CAF | CAG | CAT | 119.5° | 120.0° |
| CAF | CAG | HAG | 120.2° | 120.0° |
| CAH | CAF | HAF | 120.2° | 120.0° |
| CAF | CAH | CAV | 121.0° | 120.0° |
| CAF | CAH | HAH | 119.5° | 120.0° |
| CAT | CAG | HAG | 120.3° | 120.0° |
| CAG | CAT | CAK | 121.2° | 120.0° |
| CAG | CAT | CAL | 117.5° | 120.0° |
| CAV | CAH | HAH | 119.5° | 120.0° |
| CAH | CAV | CAK | 119.7° | 120.0° |
| CAH | CAV | NBD | 119.9° | 120.0° |
| CAT | CAK | CAV | 119.0° | 120.0° |
| CAT | CAK | HAK | 120.5° | 120.0° |
| CAK | CAT | CAL | 121.3° | 120.0° |
| CAV | CAK | HAK | 120.5° | 120.0° |
| CAK | CAV | NBD | 120.4° | 120.0° |
| SAR | CAL | CAT | 111.5° | 109.5° |
| SAR | CAL | HAL | 108.8° | 109.5° |
| SAR | CAL | HALA | 108.8° | 109.5° |
| CAL | SAR | SAS | 108.0° | 103.0° |
| CAT | CAL | HAL | 108.8° | 109.5° |
| CAT | CAL | HALA | 108.8° | 109.5° |
| HAL | CAL | HALA | 110.2° | 109.5° |
| SAS | CAM | CBA | 114.5° | 109.5° |
| SAS | CAM | HAM | 107.9° | 109.4° |
| SAS | CAM | HAMA | 107.8° | 109.5° |
| CAM | SAS | SAR | 107.9° | 103.0° |
| CBA | CAM | HAM | 107.8° | 109.5° |
| CBA | CAM | HAMA | 107.8° | 109.5° |
| CAM | CBA | OAQ | 106.7° | 110.4° |
| CAM | CBA | CAY | 112.5° | 110.4° |
| CAM | CBA | HBA | 108.3° | 110.3° |
| HAM | CAM | HAMA | 111.0° | 109.5° |
| CBA | OAQ | CBB | 107.4° | 105.3° |
| OAQ | CBA | CAY | 106.1° | 104.9° |
| OAQ | CBA | HBA | 114.5° | 110.4° |
| OAQ | CBB | CAZ | 102.5° | 104.8° |
| OAQ | CBB | HBB | 113.5° | 110.3° |
| CAZ | CAY | CBA | 99.5° | 104.1° |
| CAZ | CAY | HAY | 115.2° | 110.5° |
| CAY | CAZ | CBB | 99.6° | 104.0° |
| CAY | CAZ | HAZ | 115.2° | 110.5° |
| CBA | CAY | HAY | 115.9° | 110.6° |
| CAY | CBA | HBA | 108.8° | 110.4° |
| CBB | CAZ | HAZ | 115.0° | 110.6° |
| CAZ | CBB | HBB | 114.3° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 1.1° | 0.1° |
| C2 | N1 | C6 | C5 | 1.1° | 0.0° |
| C2 | N1 | C6 | N6 | 178.8° | 180.0° |
| C6 | N1 | C2 | N3 | 1.2° | 0.0° |
| C6 | N1 | C2 | H2 | 178.8° | 179.9° |
| N1 | C6 | C5 | C4 | 0.8° | 0.0° |
| N1 | C6 | C5 | N6 | 179.8° | 179.9° |
| N1 | C6 | C5 | N7 | 179.6° | 180.0° |
| N1 | C6 | N6 | HN6 | 0.0° | 0.0° |
| N1 | C6 | N6 | HN6A | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.9° | 0.1° |
| C2 | N3 | C4 | N9 | 179.6° | 180.0° |
| H2 | C2 | N3 | C4 | 178.9° | 180.0° |
| N3 | C4 | C5 | N9 | 179.6° | 179.9° |
| N3 | C4 | C5 | C6 | 0.7° | 0.0° |
| N3 | C4 | C5 | N7 | 179.6° | 180.0° |
| N3 | C4 | N9 | C8 | 179.8° | 180.0° |
| N3 | C4 | N9 | CBB | 0.9° | 0.1° |
| C4 | C5 | C6 | N7 | 179.6° | 179.9° |
| C4 | C5 | C6 | N6 | 179.0° | 180.0° |
| C4 | C5 | N7 | C8 | 0.8° | 0.0° |
| C5 | C4 | N9 | C8 | 0.6° | 0.0° |
| C5 | C4 | N9 | CBB | 179.5° | 180.0° |
| N9 | C4 | C5 | C6 | 179.6° | 180.0° |
| N9 | C4 | C5 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | N7 | 1.1° | 0.1° |
| C4 | N9 | C8 | CBB | 178.8° | 179.9° |
| C4 | N9 | C8 | H8 | 178.9° | 180.0° |
| C4 | N9 | CBB | OAQ | 131.2° | 156.4° |
| C4 | N9 | CBB | CAZ | 117.2° | 88.1° |
| C4 | N9 | CBB | HBB | 7.2° | 34.3° |
| C5 | C6 | N6 | HN6 | 179.8° | 180.0° |
| C5 | C6 | N6 | HN6A | 60.2° | 0.1° |
| C6 | C5 | N7 | C8 | 178.9° | 180.0° |
| N7 | C5 | C6 | N6 | 0.6° | 0.1° |
| C5 | N7 | C8 | N9 | 1.2° | 0.1° |
| C5 | N7 | C8 | H8 | 178.8° | 180.0° |
| C6 | N6 | HN6 | HN6A | 120.0° | 180.0° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | CBB | 180.0° | 180.0° |
| C8 | N9 | CBB | OAQ | 50.2° | 23.6° |
| C8 | N9 | CBB | CAZ | 61.5° | 91.8° |
| C8 | N9 | CBB | HBB | 174.1° | 145.8° |
| H8 | C8 | N9 | CBB | 0.0° | 0.1° |
| N9 | CBB | CAZ | OAD | 76.3° | 98.5° |
| N9 | CBB | OAQ | CBA | 146.4° | 159.3° |
| N9 | CBB | OAQ | CAZ | 116.0° | 118.9° |
| N9 | CBB | OAQ | HBB | 120.2° | 122.2° |
| N9 | CBB | CAZ | CAY | 164.7° | 142.8° |
| N9 | CBB | CAZ | HBB | 120.2° | 122.3° |
| N9 | CBB | CAZ | HAZ | 41.0° | 24.2° |
| OAB | NBD | OAE | CAV | 179.2° | 179.9° |
| OAB | NBD | CAV | CAH | 170.7° | 0.1° |
| OAB | NBD | CAV | CAK | 9.7° | 179.9° |
| OAC | CAY | CAZ | OAD | 48.9° | 0.0° |
| OAC | CAY | CBA | CAM | 156.0° | 98.5° |
| OAC | CAY | CBA | OAQ | 87.7° | 142.6° |
| OAC | CAY | CAZ | CBA | 115.7° | 118.7° |
| OAC | CAY | CAZ | HAY | 119.7° | 122.6° |
| OAC | CAY | CBA | HAY | 119.6° | 122.7° |
| OAC | CAY | CAZ | CBB | 70.2° | 118.7° |
| OAC | CAY | CAZ | HAZ | 166.3° | 122.6° |
| OAC | CAY | CBA | HBA | 35.9° | 23.7° |
| HOAC | OAC | CAY | CAZ | 180.0° | 61.4° |
| HOAC | OAC | CAY | CBA | 71.0° | 176.1° |
| HOAC | OAC | CAY | HAY | 54.7° | 61.2° |
| OAD | CAZ | CBB | OAQ | 167.1° | 142.6° |
| OAD | CAZ | CAY | CBB | 119.1° | 118.6° |
| OAD | CAZ | CAY | HAZ | 117.4° | 122.6° |
| OAD | CAZ | CAY | CBA | 164.7° | 118.6° |
| OAD | CAZ | CAY | HAY | 70.8° | 122.6° |
| OAD | CAZ | CBB | HAZ | 117.4° | 122.7° |
| OAD | CAZ | CBB | HBB | 43.8° | 23.7° |
| HOAD | OAD | CAZ | CAY | 180.0° | 61.5° |
| HOAD | OAD | CAZ | CBB | 68.7° | 176.1° |
| HOAD | OAD | CAZ | HAZ | 55.6° | 61.1° |
| OAE | NBD | CAV | CAH | 10.1° | 180.0° |
| OAE | NBD | CAV | CAK | 169.5° | 0.2° |
| CAG | CAF | CAH | HAF | 180.0° | 179.8° |
| CAF | CAG | CAT | HAG | 180.0° | 180.0° |
| CAG | CAF | CAH | CAV | 0.3° | 0.1° |
| CAG | CAF | CAH | HAH | 179.7° | 180.0° |
| CAF | CAG | CAT | CAK | 1.3° | 0.0° |
| CAF | CAG | CAT | CAL | 179.9° | 180.0° |
| CAH | CAF | CAG | CAT | 0.9° | 0.0° |
| CAH | CAF | CAG | HAG | 179.1° | 180.0° |
| CAF | CAH | CAV | HAH | 180.0° | 179.9° |
| CAF | CAH | CAV | CAK | 0.2° | 0.0° |
| CAF | CAH | CAV | NBD | 179.4° | 179.9° |
| HAF | CAF | CAG | CAT | 179.1° | 179.8° |
| HAF | CAF | CAG | HAG | 0.9° | 0.2° |
| HAF | CAF | CAH | CAV | 179.7° | 179.8° |
| HAF | CAF | CAH | HAH | 0.3° | 0.2° |
| CAG | CAT | CAK | CAL | 178.7° | 179.9° |
| CAG | CAT | CAK | CAV | 1.1° | 0.1° |
| CAG | CAT | CAK | HAK | 178.9° | 179.9° |
| CAG | CAT | CAL | SAR | 138.7° | 90.0° |
| CAG | CAT | CAL | HAL | 101.3° | 30.0° |
| CAG | CAT | CAL | HALA | 18.7° | 150.0° |
| HAG | CAG | CAT | CAK | 178.7° | 180.0° |
| HAG | CAG | CAT | CAL | 0.1° | 0.0° |
| CAH | CAV | CAK | CAT | 0.5° | 0.0° |
| CAH | CAV | CAK | NBD | 179.6° | 179.9° |
| CAH | CAV | CAK | HAK | 179.4° | 180.0° |
| HAH | CAH | CAV | CAK | 179.8° | 180.0° |
| HAH | CAH | CAV | NBD | 0.6° | 0.2° |
| CAT | CAK | CAV | HAK | 180.0° | 180.0° |
| CAK | CAT | CAL | SAR | 42.6° | 90.1° |
| CAK | CAT | CAL | HAL | 77.4° | 150.0° |
| CAK | CAT | CAL | HALA | 162.5° | 30.0° |
| CAT | CAK | CAV | NBD | 179.0° | 179.8° |
| CAV | CAK | CAT | CAL | 179.8° | 180.0° |
| HAK | CAK | CAT | CAL | 0.1° | 0.0° |
| HAK | CAK | CAV | NBD | 1.0° | 0.2° |
| SAR | CAL | CAT | HAL | 120.0° | 120.0° |
| SAR | CAL | CAT | HALA | 120.0° | 120.0° |
| SAR | CAL | HAL | HALA | 119.1° | 120.0° |
| CAL | SAR | SAS | CAM | 101.1° | 85.0° |
| CAT | CAL | HAL | HALA | 119.2° | 120.0° |
| CAT | CAL | SAR | SAS | 65.3° | 70.0° |
| HAL | CAL | SAR | SAS | 174.6° | 170.0° |
| HALA | CAL | SAR | SAS | 54.6° | 50.0° |
| SAS | CAM | CBA | HAM | 120.0° | 119.9° |
| SAS | CAM | CBA | HAMA | 120.0° | 120.0° |
| SAS | CAM | HAM | HAMA | 118.0° | 120.0° |
| SAS | CAM | CBA | OAQ | 150.1° | 66.4° |
| SAS | CAM | CBA | CAY | 93.9° | 178.1° |
| SAS | CAM | CBA | HBA | 26.4° | 55.9° |
| CBA | CAM | HAM | HAMA | 117.9° | 120.1° |
| CAM | CBA | OAQ | CAY | 120.2° | 118.9° |
| CAM | CBA | OAQ | HBA | 119.8° | 122.2° |
| CAM | CBA | OAQ | CBB | 121.3° | 159.3° |
| CBA | CAM | SAS | SAR | 32.2° | 70.0° |
| CAM | CBA | CAY | CAZ | 87.7° | 142.8° |
| CAM | CBA | CAY | HBA | 120.1° | 122.2° |
| CAM | CBA | CAY | HAY | 36.4° | 24.2° |
| HAM | CAM | CBA | OAQ | 30.1° | 53.5° |
| HAM | CAM | SAS | SAR | 152.2° | 170.0° |
| HAM | CAM | CBA | CAY | 146.1° | 61.9° |
| HAM | CAM | CBA | HBA | 93.6° | 175.8° |
| HAMA | CAM | CBA | OAQ | 89.9° | 173.6° |
| HAMA | CAM | SAS | SAR | 87.8° | 50.0° |
| HAMA | CAM | CBA | CAY | 26.1° | 58.1° |
| HAMA | CAM | CBA | HBA | 146.4° | 64.2° |
| OAQ | CBA | CAY | CAZ | 28.6° | 23.9° |
| OAQ | CBA | CAY | HBA | 123.6° | 118.9° |
| OAQ | CBA | CAY | HAY | 152.7° | 94.7° |
| CBA | OAQ | CBB | CAZ | 30.4° | 40.4° |
| CBA | OAQ | CBB | HBB | 93.3° | 78.5° |
| OAQ | CBB | CAZ | CAY | 48.1° | 23.9° |
| CBB | OAQ | CBA | CAY | 1.1° | 40.4° |
| OAQ | CBB | CAZ | HBB | 123.2° | 118.9° |
| OAQ | CBB | CAZ | HAZ | 75.6° | 94.7° |
| CBB | OAQ | CBA | HBA | 119.0° | 78.5° |
| CAZ | CAY | CBA | HAY | 124.1° | 118.7° |
| CAY | CAZ | CBB | HAZ | 123.7° | 118.7° |
| CAZ | CAY | CBA | HBA | 152.2° | 94.9° |
| CAY | CAZ | CBB | HBB | 75.1° | 94.9° |
| CBA | CAY | CAZ | CBB | 45.6° | 0.0° |
| CBA | CAY | CAZ | HAZ | 78.0° | 118.7° |
| HAY | CAY | CAZ | CBB | 170.1° | 118.8° |
| HAY | CAY | CAZ | HAZ | 46.6° | 0.0° |
| HAY | CAY | CBA | HBA | 83.7° | 146.4° |
| HAZ | CAZ | CBB | HBB | 161.2° | 146.4° |
