A5D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.30Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.34Å | |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| N9 | CAZ | sing | 1.47Å | 1.42Å | |
| OAB | CAW | sing | 1.43Å | 1.43Å | |
| OAC | CAX | sing | 1.43Å | 1.44Å | |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAS | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAS | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | SAQ | sing | 1.81Å | 1.84Å | |
| CAK | CAS | sing | 1.51Å | 1.54Å | |
| CAL | SAR | sing | 1.81Å | 1.79Å | |
| CAL | CAY | sing | 1.53Å | 1.48Å | |
| OAP | CAY | sing | 1.44Å | 1.45Å | |
| OAP | CAZ | sing | 1.44Å | 1.40Å | |
| SAQ | SAR | sing | 2.05Å | 2.04Å | |
| CAW | CAX | sing | 1.55Å | 1.54Å | |
| CAW | CAY | sing | 1.54Å | 1.55Å | |
| CAX | CAZ | sing | 1.54Å | 1.56Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å | |
| CAX | HAX | sing | 1.09Å | 1.10Å | |
| CAY | HAY | sing | 1.09Å | 1.10Å | |
| CAZ | HAZ | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.7° | 121.2° |
| N1 | C2 | N3 | 120.3° | 122.4° |
| N1 | C2 | H2 | 119.8° | 118.7° |
| N1 | C6 | C5 | 118.4° | 118.5° |
| N1 | C6 | N6 | 117.9° | 120.8° |
| C2 | N3 | C4 | 119.5° | 120.7° |
| N3 | C2 | H2 | 119.9° | 118.8° |
| N3 | C4 | C5 | 122.6° | 119.1° |
| N3 | C4 | N9 | 130.9° | 134.9° |
| C5 | C4 | N9 | 106.6° | 106.0° |
| C4 | C5 | C6 | 116.5° | 118.2° |
| C4 | C5 | N7 | 107.3° | 107.1° |
| C4 | N9 | C8 | 110.5° | 107.5° |
| C4 | N9 | CAZ | 120.5° | 126.3° |
| C6 | C5 | N7 | 136.2° | 134.7° |
| C5 | C6 | N6 | 123.7° | 120.8° |
| C5 | N7 | C8 | 108.2° | 109.4° |
| C6 | N6 | HN6 | 109.5° | 120.0° |
| C6 | N6 | HN6A | 109.5° | 120.0° |
| N7 | C8 | N9 | 107.4° | 110.0° |
| N7 | C8 | H8 | 126.3° | 125.0° |
| C8 | N9 | CAZ | 128.9° | 126.3° |
| N9 | C8 | H8 | 126.3° | 125.1° |
| N9 | CAZ | OAP | 99.0° | 110.4° |
| N9 | CAZ | CAX | 113.1° | 110.4° |
| N9 | CAZ | HAZ | 111.6° | 110.3° |
| OAB | CAW | CAX | 114.1° | 110.5° |
| OAB | CAW | CAY | 105.5° | 110.5° |
| CAW | OAB | HOAB | 109.5° | 114.0° |
| OAB | CAW | HAW | 106.5° | 110.4° |
| OAC | CAX | CAW | 116.2° | 110.5° |
| OAC | CAX | CAZ | 113.4° | 110.5° |
| CAX | OAC | HOAC | 109.5° | 114.0° |
| OAC | CAX | HAX | 99.4° | 110.5° |
| CAE | CAD | CAF | 119.3° | 120.0° |
| CAD | CAE | CAG | 120.2° | 120.0° |
| CAE | CAD | HAD | 120.3° | 120.0° |
| CAD | CAE | HAE | 119.9° | 120.0° |
| CAD | CAF | CAH | 120.7° | 120.0° |
| CAF | CAD | HAD | 120.4° | 120.0° |
| CAD | CAF | HAF | 119.6° | 120.0° |
| CAE | CAG | CAS | 120.2° | 119.9° |
| CAG | CAE | HAE | 119.9° | 120.0° |
| CAE | CAG | HAG | 119.9° | 120.0° |
| CAF | CAH | CAS | 120.2° | 120.0° |
| CAH | CAF | HAF | 119.6° | 120.0° |
| CAF | CAH | HAH | 119.9° | 120.0° |
| CAG | CAS | CAH | 119.3° | 120.1° |
| CAG | CAS | CAK | 120.2° | 119.9° |
| CAS | CAG | HAG | 119.9° | 120.1° |
| CAH | CAS | CAK | 120.5° | 120.0° |
| CAS | CAH | HAH | 119.9° | 120.0° |
| SAQ | CAK | CAS | 107.1° | 109.5° |
| CAK | SAQ | SAR | 108.3° | 103.0° |
| SAQ | CAK | HAK | 110.3° | 109.5° |
| SAQ | CAK | HAKA | 110.3° | 109.5° |
| CAS | CAK | HAK | 110.2° | 109.5° |
| CAS | CAK | HAKA | 110.2° | 109.4° |
| SAR | CAL | CAY | 106.0° | 109.5° |
| CAL | SAR | SAQ | 103.7° | 103.0° |
| SAR | CAL | HAL | 110.6° | 109.5° |
| SAR | CAL | HALA | 110.6° | 109.4° |
| CAL | CAY | OAP | 101.9° | 110.4° |
| CAL | CAY | CAW | 109.4° | 110.4° |
| CAY | CAL | HAL | 110.6° | 109.5° |
| CAY | CAL | HALA | 110.7° | 109.5° |
| CAL | CAY | HAY | 113.9° | 110.4° |
| CAY | OAP | CAZ | 100.2° | 105.3° |
| OAP | CAY | CAW | 108.3° | 104.7° |
| OAP | CAY | HAY | 114.9° | 110.4° |
| OAP | CAZ | CAX | 101.5° | 104.8° |
| OAP | CAZ | HAZ | 121.7° | 110.4° |
| CAX | CAW | CAY | 100.3° | 104.1° |
| CAW | CAX | CAZ | 100.0° | 104.1° |
| CAX | CAW | HAW | 111.3° | 110.5° |
| CAW | CAX | HAX | 112.9° | 110.5° |
| CAY | CAW | HAW | 119.2° | 110.7° |
| CAW | CAY | HAY | 108.1° | 110.5° |
| CAZ | CAX | HAX | 115.8° | 110.7° |
| CAX | CAZ | HAZ | 109.5° | 110.5° |
| HN6 | N6 | HN6A | 109.4° | 120.0° |
| HAK | CAK | HAKA | 108.7° | 109.5° |
| HAL | CAL | HALA | 108.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.6° | 0.1° |
| C2 | N1 | C6 | C5 | 0.6° | 0.0° |
| C2 | N1 | C6 | N6 | 178.7° | 179.9° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| N1 | C6 | C5 | C4 | 0.5° | 0.0° |
| N1 | C6 | C5 | N6 | 179.2° | 179.9° |
| N1 | C6 | C5 | N7 | 179.9° | 179.9° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| N1 | C6 | N6 | HN6 | 0.0° | 0.0° |
| N1 | C6 | N6 | HN6A | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.6° | 0.1° |
| C2 | N3 | C4 | N9 | 178.8° | 180.0° |
| N3 | C4 | C5 | N9 | 179.5° | 179.9° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | N7 | 179.6° | 179.9° |
| N3 | C4 | N9 | C8 | 179.6° | 179.9° |
| N3 | C4 | N9 | CAZ | 1.0° | 0.1° |
| C4 | N3 | C2 | H2 | 179.4° | 180.0° |
| C4 | C5 | C6 | N7 | 179.6° | 179.9° |
| C4 | C5 | C6 | N6 | 178.7° | 180.0° |
| C4 | C5 | N7 | C8 | 1.2° | 0.0° |
| C5 | C4 | N9 | C8 | 0.1° | 0.0° |
| C5 | C4 | N9 | CAZ | 178.5° | 180.0° |
| N9 | C4 | C5 | C6 | 179.5° | 179.9° |
| N9 | C4 | C5 | N7 | 0.8° | 0.0° |
| C4 | N9 | C8 | N7 | 0.6° | 0.0° |
| C4 | N9 | C8 | CAZ | 178.5° | 180.0° |
| C4 | N9 | CAZ | OAP | 128.2° | 156.5° |
| C4 | N9 | CAZ | CAX | 125.1° | 88.1° |
| C4 | N9 | C8 | H8 | 179.4° | 179.9° |
| C4 | N9 | CAZ | HAZ | 1.2° | 34.2° |
| C6 | C5 | N7 | C8 | 179.2° | 179.9° |
| C5 | C6 | N6 | HN6 | 179.2° | 180.0° |
| C5 | C6 | N6 | HN6A | 59.2° | 0.1° |
| N7 | C5 | C6 | N6 | 0.9° | 0.1° |
| C5 | N7 | C8 | N9 | 1.1° | 0.0° |
| C5 | N7 | C8 | H8 | 178.9° | 179.9° |
| C6 | N6 | HN6 | HN6A | 120.0° | 180.0° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | CAZ | 179.1° | 180.0° |
| C8 | N9 | CAZ | OAP | 53.5° | 23.5° |
| C8 | N9 | CAZ | CAX | 53.2° | 91.9° |
| C8 | N9 | CAZ | HAZ | 177.2° | 145.8° |
| N9 | CAZ | CAX | OAC | 80.3° | 98.6° |
| N9 | CAZ | OAP | CAY | 169.1° | 159.4° |
| N9 | CAZ | OAP | CAX | 116.0° | 118.8° |
| N9 | CAZ | OAP | HAZ | 122.4° | 122.2° |
| N9 | CAZ | CAX | CAW | 155.3° | 142.8° |
| N9 | CAZ | CAX | HAZ | 125.1° | 122.3° |
| CAZ | N9 | C8 | H8 | 0.9° | 0.1° |
| N9 | CAZ | CAX | HAX | 33.7° | 24.1° |
| OAB | CAW | CAX | OAC | 35.3° | 0.0° |
| OAB | CAW | CAY | CAL | 125.8° | 98.6° |
| OAB | CAW | CAY | OAP | 123.9° | 142.6° |
| OAB | CAW | CAX | CAY | 112.3° | 118.7° |
| OAB | CAW | CAX | HAW | 120.6° | 122.5° |
| OAB | CAW | CAY | HAW | 119.6° | 122.6° |
| OAB | CAW | CAX | CAZ | 87.1° | 118.7° |
| OAB | CAW | CAX | HAX | 149.2° | 122.5° |
| OAB | CAW | CAY | HAY | 1.2° | 23.8° |
| OAC | CAX | CAZ | OAP | 174.6° | 142.6° |
| OAC | CAX | CAW | CAZ | 122.4° | 118.6° |
| OAC | CAX | CAW | HAX | 114.0° | 122.5° |
| OAC | CAX | CAW | CAY | 147.6° | 118.6° |
| OAC | CAX | CAZ | HAX | 114.0° | 122.7° |
| OAC | CAX | CAW | HAW | 85.4° | 122.5° |
| OAC | CAX | CAZ | HAZ | 44.8° | 23.7° |
| CAE | CAD | CAF | HAD | 180.0° | 179.7° |
| CAD | CAE | CAG | HAE | 180.0° | 179.9° |
| CAE | CAD | CAF | CAH | 0.3° | 0.0° |
| CAD | CAE | CAG | CAS | 0.6° | 0.0° |
| CAE | CAD | CAF | HAF | 179.7° | 179.9° |
| CAD | CAE | CAG | HAG | 179.4° | 180.0° |
| CAF | CAD | CAE | CAG | 0.3° | 0.1° |
| CAD | CAF | CAH | HAF | 180.0° | 180.0° |
| CAD | CAF | CAH | CAS | 0.5° | 0.0° |
| CAF | CAD | CAE | HAE | 179.8° | 180.0° |
| CAD | CAF | CAH | HAH | 179.4° | 179.9° |
| CAE | CAG | CAS | HAG | 180.0° | 180.0° |
| CAE | CAG | CAS | CAH | 0.4° | 0.1° |
| CAE | CAG | CAS | CAK | 178.9° | 180.0° |
| CAG | CAE | CAD | HAD | 179.7° | 179.7° |
| CAF | CAH | CAS | CAG | 0.2° | 0.1° |
| CAF | CAH | CAS | HAH | 180.0° | 179.9° |
| CAF | CAH | CAS | CAK | 179.4° | 179.9° |
| CAH | CAF | CAD | HAD | 179.7° | 179.7° |
| CAG | CAS | CAH | CAK | 179.2° | 180.0° |
| CAG | CAS | CAK | SAQ | 50.6° | 90.0° |
| CAS | CAG | CAE | HAE | 179.4° | 179.9° |
| CAG | CAS | CAH | HAH | 179.8° | 180.0° |
| CAG | CAS | CAK | HAK | 69.4° | 30.0° |
| CAG | CAS | CAK | HAKA | 170.6° | 150.0° |
| CAH | CAS | CAK | SAQ | 128.6° | 90.0° |
| CAS | CAH | CAF | HAF | 179.4° | 180.0° |
| CAH | CAS | CAG | HAG | 179.6° | 180.0° |
| CAH | CAS | CAK | HAK | 111.4° | 150.0° |
| CAH | CAS | CAK | HAKA | 8.6° | 30.0° |
| SAQ | CAK | CAS | HAK | 120.0° | 120.0° |
| SAQ | CAK | CAS | HAKA | 120.0° | 120.0° |
| CAK | SAQ | SAR | CAL | 85.0° | 85.0° |
| SAQ | CAK | HAK | HAKA | 121.0° | 120.0° |
| CAS | CAK | SAQ | SAR | 172.7° | 70.0° |
| CAK | CAS | CAG | HAG | 1.2° | 0.0° |
| CAK | CAS | CAH | HAH | 0.6° | 0.0° |
| CAS | CAK | HAK | HAKA | 120.9° | 120.0° |
| SAR | CAL | CAY | HAL | 120.0° | 120.0° |
| SAR | CAL | CAY | HALA | 120.0° | 119.9° |
| SAR | CAL | CAY | OAP | 78.2° | 66.5° |
| SAR | CAL | CAY | CAW | 36.3° | 178.2° |
| SAR | CAL | HAL | HALA | 121.4° | 119.9° |
| SAR | CAL | CAY | HAY | 157.4° | 55.7° |
| CAL | CAY | OAP | CAW | 115.3° | 118.8° |
| CAL | CAY | OAP | HAY | 123.7° | 122.3° |
| CAL | CAY | OAP | CAZ | 152.3° | 159.3° |
| CAY | CAL | SAR | SAQ | 125.6° | 69.9° |
| CAL | CAY | CAW | CAX | 115.4° | 142.8° |
| CAL | CAY | CAW | HAY | 124.6° | 122.4° |
| CAY | CAL | HAL | HALA | 121.4° | 120.0° |
| CAL | CAY | CAW | HAW | 6.2° | 24.0° |
| OAP | CAY | CAW | CAX | 5.1° | 24.0° |
| OAP | CAY | CAW | HAY | 125.1° | 118.9° |
| CAY | OAP | CAZ | CAX | 53.2° | 40.6° |
| OAP | CAY | CAL | HAL | 161.8° | 53.5° |
| OAP | CAY | CAL | HALA | 41.8° | 173.6° |
| OAP | CAY | CAW | HAW | 116.5° | 94.8° |
| CAY | OAP | CAZ | HAZ | 68.5° | 78.4° |
| OAP | CAZ | CAX | CAW | 50.2° | 24.0° |
| CAZ | OAP | CAY | CAW | 36.9° | 40.5° |
| OAP | CAZ | CAX | HAZ | 129.8° | 118.9° |
| OAP | CAZ | CAX | HAX | 71.4° | 94.7° |
| CAZ | OAP | CAY | HAY | 84.0° | 78.4° |
| SAR | SAQ | CAK | HAK | 52.7° | 170.0° |
| SAR | SAQ | CAK | HAKA | 67.3° | 50.0° |
| SAQ | SAR | CAL | HAL | 5.6° | 170.0° |
| SAQ | SAR | CAL | HALA | 114.4° | 50.0° |
| CAX | CAW | CAY | HAW | 121.6° | 118.7° |
| CAW | CAX | CAZ | HAX | 121.6° | 118.7° |
| CAX | CAW | OAB | HOAB | 180.0° | 61.5° |
| CAW | CAX | OAC | HOAC | 180.0° | 61.5° |
| CAX | CAW | CAY | HAY | 120.0° | 94.9° |
| CAW | CAX | CAZ | HAZ | 79.6° | 94.9° |
| CAY | CAW | CAX | CAZ | 25.2° | 0.0° |
| CAY | CAW | OAB | HOAB | 70.8° | 176.1° |
| CAW | CAY | CAL | HAL | 83.7° | 61.8° |
| CAW | CAY | CAL | HALA | 156.3° | 58.3° |
| CAY | CAW | CAX | HAX | 98.5° | 118.8° |
| CAZ | CAX | OAC | HOAC | 65.0° | 176.1° |
| CAZ | CAX | CAW | HAW | 152.2° | 118.8° |
| HOAB | OAB | CAW | HAW | 56.8° | 61.1° |
| HOAC | OAC | CAX | HAX | 58.6° | 61.1° |
| HAD | CAD | CAE | HAE | 0.2° | 0.4° |
| HAD | CAD | CAF | HAF | 0.3° | 0.3° |
| HAE | CAE | CAG | HAG | 0.6° | 0.0° |
| HAF | CAF | CAH | HAH | 0.6° | 0.1° |
| HAL | CAL | CAY | HAY | 37.4° | 175.8° |
| HALA | CAL | CAY | HAY | 82.6° | 64.2° |
| HAW | CAW | CAX | HAX | 28.6° | 0.0° |
| HAW | CAW | CAY | HAY | 118.4° | 146.4° |
| HAX | CAX | CAZ | HAZ | 158.8° | 146.4° |
