A7D
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 | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.33Å | |
| N7 | C8 | doub | 1.30Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| N9 | CAX | sing | 1.46Å | 1.44Å | |
| OAB | CAH | sing | 1.43Å | 1.45Å | |
| OAC | CAT | sing | 1.43Å | 1.49Å | |
| OAD | CAU | sing | 1.43Å | 1.43Å | |
| OAE | CAV | sing | 1.43Å | 1.44Å | |
| CAH | CAT | sing | 1.53Å | 1.56Å | |
| CAI | CAJ | sing | 1.53Å | 1.55Å | |
| CAI | SAP | sing | 1.81Å | 1.85Å | |
| CAJ | CAT | sing | 1.53Å | 1.54Å | |
| CAK | SAP | sing | 1.81Å | 1.82Å | |
| CAK | CAW | sing | 1.53Å | 1.55Å | |
| OAO | CAW | sing | 1.44Å | 1.48Å | |
| OAO | CAX | sing | 1.44Å | 1.44Å | |
| CAU | CAV | sing | 1.54Å | 1.53Å | |
| CAU | CAW | sing | 1.54Å | 1.53Å | |
| CAV | CAX | sing | 1.54Å | 1.54Å | |
| 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 | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| OAE | HOAE | sing | 0.97Å | 0.95Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| CAU | HAU | sing | 1.09Å | 1.10Å | |
| CAV | HAV | sing | 1.09Å | 1.10Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å | |
| CAX | HAX | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.1° | 121.2° |
| N1 | C2 | N3 | 119.9° | 122.5° |
| N1 | C2 | H2 | 120.0° | 118.7° |
| N1 | C6 | C5 | 119.3° | 118.4° |
| N1 | C6 | N6 | 121.2° | 120.8° |
| C2 | N3 | C4 | 120.8° | 120.6° |
| N3 | C2 | H2 | 120.1° | 118.8° |
| N3 | C4 | C5 | 120.3° | 119.1° |
| N3 | C4 | N9 | 133.6° | 134.9° |
| C5 | C4 | N9 | 106.1° | 105.9° |
| C4 | C5 | C6 | 117.5° | 118.1° |
| C4 | C5 | N7 | 108.2° | 107.2° |
| C4 | N9 | C8 | 108.8° | 107.5° |
| C4 | N9 | CAX | 124.3° | 126.3° |
| C6 | C5 | N7 | 134.3° | 134.7° |
| C5 | C6 | N6 | 119.5° | 120.8° |
| C5 | N7 | C8 | 107.7° | 109.5° |
| C6 | N6 | HN6 | 109.5° | 120.0° |
| C6 | N6 | HN6A | 109.5° | 120.0° |
| N7 | C8 | N9 | 109.2° | 110.0° |
| N7 | C8 | H8 | 125.4° | 125.0° |
| C8 | N9 | CAX | 126.9° | 126.3° |
| N9 | C8 | H8 | 125.4° | 125.0° |
| N9 | CAX | OAO | 113.1° | 110.4° |
| N9 | CAX | CAV | 106.8° | 110.4° |
| N9 | CAX | HAX | 107.0° | 110.3° |
| OAB | CAH | CAT | 113.0° | 109.5° |
| CAH | OAB | HOAB | 109.5° | 114.0° |
| OAB | CAH | HAH | 108.3° | 109.5° |
| OAB | CAH | HAHA | 108.3° | 109.5° |
| OAC | CAT | CAH | 112.2° | 109.5° |
| OAC | CAT | CAJ | 113.1° | 109.5° |
| CAT | OAC | HOAC | 109.5° | 114.0° |
| OAC | CAT | HAT | 104.8° | 109.4° |
| OAD | CAU | CAV | 111.4° | 110.5° |
| OAD | CAU | CAW | 108.1° | 110.5° |
| CAU | OAD | HOAD | 109.5° | 114.0° |
| OAD | CAU | HAU | 106.2° | 110.4° |
| OAE | CAV | CAU | 114.1° | 110.5° |
| OAE | CAV | CAX | 113.5° | 110.5° |
| CAV | OAE | HOAE | 109.5° | 113.9° |
| OAE | CAV | HAV | 100.9° | 110.4° |
| CAH | CAT | CAJ | 108.9° | 109.5° |
| CAT | CAH | HAH | 108.3° | 109.5° |
| CAT | CAH | HAHA | 108.3° | 109.4° |
| CAH | CAT | HAT | 109.3° | 109.5° |
| CAJ | CAI | SAP | 110.9° | 109.5° |
| CAI | CAJ | CAT | 113.8° | 109.5° |
| CAJ | CAI | HAI | 109.0° | 109.4° |
| CAJ | CAI | HAIA | 109.0° | 109.5° |
| CAI | CAJ | HAJ | 108.0° | 109.5° |
| CAI | CAJ | HAJA | 108.1° | 109.4° |
| CAI | SAP | CAK | 103.4° | 103.0° |
| SAP | CAI | HAI | 109.0° | 109.5° |
| SAP | CAI | HAIA | 109.0° | 109.5° |
| CAT | CAJ | HAJ | 108.1° | 109.5° |
| CAT | CAJ | HAJA | 108.0° | 109.5° |
| CAJ | CAT | HAT | 108.4° | 109.5° |
| SAP | CAK | CAW | 112.1° | 109.4° |
| SAP | CAK | HAK | 108.6° | 109.5° |
| SAP | CAK | HAKA | 108.6° | 109.4° |
| CAK | CAW | OAO | 110.1° | 110.4° |
| CAK | CAW | CAU | 108.1° | 110.3° |
| CAW | CAK | HAK | 108.6° | 109.5° |
| CAW | CAK | HAKA | 108.6° | 109.4° |
| CAK | CAW | HAW | 109.2° | 110.3° |
| CAW | OAO | CAX | 107.0° | 105.3° |
| OAO | CAW | CAU | 107.0° | 104.8° |
| OAO | CAW | HAW | 110.3° | 110.4° |
| OAO | CAX | CAV | 103.0° | 104.7° |
| OAO | CAX | HAX | 110.6° | 110.4° |
| CAV | CAU | CAW | 98.8° | 104.0° |
| CAU | CAV | CAX | 99.9° | 104.1° |
| CAV | CAU | HAU | 114.6° | 110.5° |
| CAU | CAV | HAV | 114.3° | 110.6° |
| CAW | CAU | HAU | 117.5° | 110.7° |
| CAU | CAW | HAW | 112.2° | 110.5° |
| CAX | CAV | HAV | 114.8° | 110.6° |
| CAV | CAX | HAX | 116.5° | 110.5° |
| HN6 | N6 | HN6A | 109.5° | 120.0° |
| HAH | CAH | HAHA | 110.6° | 109.5° |
| HAI | CAI | HAIA | 110.0° | 109.5° |
| HAJ | CAJ | HAJA | 110.9° | 109.5° |
| HAK | CAK | HAKA | 110.3° | 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 | 0.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.4° | 0.1° |
| C2 | N1 | C6 | N6 | 179.6° | 180.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.1° |
| N1 | C6 | C5 | N6 | 179.9° | 180.0° |
| N1 | C6 | C5 | N7 | 179.2° | 180.0° |
| C6 | N1 | C2 | H2 | 179.8° | 180.0° |
| N1 | C6 | N6 | HN6 | 0.0° | 0.0° |
| N1 | C6 | N6 | HN6A | 120.0° | 179.9° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| C2 | N3 | C4 | N9 | 179.5° | 180.0° |
| N3 | C4 | C5 | N9 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | N7 | 179.6° | 180.0° |
| N3 | C4 | N9 | C8 | 179.8° | 180.0° |
| N3 | C4 | N9 | CAX | 1.3° | 0.0° |
| C4 | N3 | C2 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | N7 | 179.4° | 179.9° |
| C4 | C5 | C6 | N6 | 179.7° | 179.9° |
| C4 | C5 | N7 | C8 | 0.3° | 0.0° |
| C5 | C4 | N9 | C8 | 0.0° | 0.1° |
| C5 | C4 | N9 | CAX | 178.9° | 180.0° |
| N9 | C4 | C5 | C6 | 179.7° | 180.0° |
| N9 | C4 | C5 | N7 | 0.2° | 0.0° |
| C4 | N9 | C8 | N7 | 0.2° | 0.1° |
| C4 | N9 | C8 | CAX | 178.9° | 179.9° |
| C4 | N9 | CAX | OAO | 129.4° | 156.5° |
| C4 | N9 | CAX | CAV | 118.0° | 88.2° |
| C4 | N9 | C8 | H8 | 179.8° | 180.0° |
| C4 | N9 | CAX | HAX | 7.4° | 34.2° |
| C6 | C5 | N7 | C8 | 179.7° | 179.9° |
| C5 | C6 | N6 | HN6 | 179.9° | 180.0° |
| C5 | C6 | N6 | HN6A | 60.1° | 0.0° |
| N7 | C5 | C6 | N6 | 0.9° | 0.0° |
| C5 | N7 | C8 | N9 | 0.3° | 0.0° |
| C5 | N7 | C8 | H8 | 179.7° | 180.0° |
| C6 | N6 | HN6 | HN6A | 120.0° | 179.9° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | CAX | 179.1° | 180.0° |
| C8 | N9 | CAX | OAO | 51.9° | 23.6° |
| C8 | N9 | CAX | CAV | 60.7° | 91.8° |
| C8 | N9 | CAX | HAX | 173.9° | 145.8° |
| N9 | CAX | CAV | OAE | 72.2° | 98.5° |
| N9 | CAX | OAO | CAW | 142.3° | 159.4° |
| N9 | CAX | OAO | CAV | 114.9° | 118.9° |
| N9 | CAX | OAO | HAX | 119.9° | 122.2° |
| N9 | CAX | CAV | CAU | 166.0° | 142.8° |
| N9 | CAX | CAV | HAX | 119.4° | 122.3° |
| CAX | N9 | C8 | H8 | 0.9° | 0.0° |
| N9 | CAX | CAV | HAV | 43.2° | 24.1° |
| OAB | CAH | CAT | OAC | 88.5° | 64.9° |
| OAB | CAH | CAT | HAH | 120.0° | 120.1° |
| OAB | CAH | CAT | HAHA | 120.0° | 120.0° |
| OAB | CAH | CAT | CAJ | 37.5° | 175.0° |
| OAB | CAH | HAH | HAHA | 118.5° | 120.1° |
| OAB | CAH | CAT | HAT | 155.7° | 55.0° |
| OAC | CAT | CAH | CAJ | 126.0° | 120.0° |
| OAC | CAT | CAH | HAT | 115.8° | 120.0° |
| OAC | CAT | CAJ | CAI | 50.2° | 65.0° |
| OAC | CAT | CAJ | HAT | 115.7° | 119.9° |
| OAC | CAT | CAH | HAH | 31.5° | 175.0° |
| OAC | CAT | CAH | HAHA | 151.5° | 55.0° |
| OAC | CAT | CAJ | HAJ | 69.7° | 55.0° |
| OAC | CAT | CAJ | HAJA | 170.2° | 175.0° |
| OAD | CAU | CAV | OAE | 53.7° | 0.0° |
| OAD | CAU | CAW | CAK | 156.1° | 98.6° |
| OAD | CAU | CAW | OAO | 85.4° | 142.6° |
| OAD | CAU | CAV | CAW | 113.5° | 118.7° |
| OAD | CAU | CAV | HAU | 120.6° | 122.5° |
| OAD | CAU | CAW | HAU | 120.2° | 122.6° |
| OAD | CAU | CAV | CAX | 67.7° | 118.7° |
| OAD | CAU | CAV | HAV | 169.1° | 122.5° |
| OAD | CAU | CAW | HAW | 35.7° | 23.7° |
| OAE | CAV | CAX | OAO | 168.5° | 142.6° |
| OAE | CAV | CAU | CAX | 121.5° | 118.6° |
| OAE | CAV | CAU | HAV | 115.4° | 122.6° |
| OAE | CAV | CAU | CAW | 167.3° | 118.6° |
| OAE | CAV | CAX | HAV | 115.4° | 122.6° |
| OAE | CAV | CAU | HAU | 66.9° | 122.6° |
| OAE | CAV | CAX | HAX | 47.2° | 23.8° |
| CAH | CAT | CAJ | CAI | 175.7° | 175.0° |
| CAH | CAT | CAJ | HAT | 118.8° | 120.0° |
| CAT | CAH | OAB | HOAB | 180.0° | 180.0° |
| CAH | CAT | OAC | HOAC | 180.0° | 60.0° |
| CAT | CAH | HAH | HAHA | 118.5° | 119.9° |
| CAH | CAT | CAJ | HAJ | 55.7° | 65.0° |
| CAH | CAT | CAJ | HAJA | 64.3° | 55.0° |
| CAJ | CAI | SAP | HAI | 120.0° | 120.0° |
| CAJ | CAI | SAP | HAIA | 120.0° | 120.0° |
| CAI | CAJ | CAT | HAJ | 120.0° | 120.0° |
| CAI | CAJ | CAT | HAJA | 120.0° | 120.0° |
| CAJ | CAI | SAP | CAK | 176.1° | 180.0° |
| CAJ | CAI | HAI | HAIA | 119.4° | 120.0° |
| CAI | CAJ | HAJ | HAJA | 118.2° | 120.0° |
| CAI | CAJ | CAT | HAT | 65.5° | 55.0° |
| SAP | CAI | CAJ | CAT | 149.9° | 180.0° |
| CAI | SAP | CAK | CAW | 74.5° | 180.0° |
| SAP | CAI | HAI | HAIA | 119.4° | 120.0° |
| SAP | CAI | CAJ | HAJ | 29.9° | 60.0° |
| SAP | CAI | CAJ | HAJA | 90.1° | 60.0° |
| CAI | SAP | CAK | HAK | 165.5° | 60.0° |
| CAI | SAP | CAK | HAKA | 45.6° | 60.0° |
| CAJ | CAT | OAC | HOAC | 56.4° | 60.0° |
| CAJ | CAT | CAH | HAH | 157.5° | 55.0° |
| CAJ | CAT | CAH | HAHA | 82.5° | 65.0° |
| CAT | CAJ | CAI | HAI | 29.9° | 60.0° |
| CAT | CAJ | CAI | HAIA | 90.1° | 60.0° |
| CAT | CAJ | HAJ | HAJA | 118.2° | 120.0° |
| SAP | CAK | CAW | HAK | 120.0° | 120.1° |
| SAP | CAK | CAW | HAKA | 120.0° | 119.9° |
| SAP | CAK | CAW | OAO | 140.3° | 66.5° |
| SAP | CAK | CAW | CAU | 103.2° | 178.1° |
| CAK | SAP | CAI | HAI | 63.9° | 60.0° |
| CAK | SAP | CAI | HAIA | 56.1° | 60.1° |
| SAP | CAK | HAK | HAKA | 118.9° | 120.0° |
| SAP | CAK | CAW | HAW | 19.1° | 55.8° |
| CAK | CAW | OAO | CAU | 117.2° | 118.8° |
| CAK | CAW | OAO | HAW | 120.5° | 122.2° |
| CAK | CAW | OAO | CAX | 114.9° | 159.3° |
| CAK | CAW | CAU | CAV | 87.8° | 142.8° |
| CAK | CAW | CAU | HAW | 120.4° | 122.3° |
| CAW | CAK | HAK | HAKA | 118.9° | 120.0° |
| CAK | CAW | CAU | HAU | 35.9° | 24.1° |
| OAO | CAW | CAU | CAV | 30.7° | 24.0° |
| OAO | CAW | CAU | HAW | 121.0° | 118.9° |
| CAW | OAO | CAX | CAV | 27.4° | 40.5° |
| OAO | CAW | CAK | HAK | 20.3° | 53.5° |
| OAO | CAW | CAK | HAKA | 99.7° | 173.5° |
| OAO | CAW | CAU | HAU | 154.5° | 94.7° |
| CAW | OAO | CAX | HAX | 97.7° | 78.4° |
| OAO | CAX | CAV | CAU | 46.6° | 24.0° |
| CAX | OAO | CAW | CAU | 2.3° | 40.6° |
| OAO | CAX | CAV | HAX | 121.2° | 118.8° |
| OAO | CAX | CAV | HAV | 76.2° | 94.8° |
| CAX | OAO | CAW | HAW | 124.5° | 78.4° |
| CAV | CAU | CAW | HAU | 123.8° | 118.7° |
| CAU | CAV | CAX | HAV | 122.8° | 118.8° |
| CAV | CAU | OAD | HOAD | 180.0° | 61.4° |
| CAU | CAV | OAE | HOAE | 180.0° | 61.5° |
| CAV | CAU | CAW | HAW | 151.8° | 95.0° |
| CAU | CAV | CAX | HAX | 74.6° | 94.9° |
| CAW | CAU | CAV | CAX | 45.8° | 0.0° |
| CAW | CAU | OAD | HOAD | 72.4° | 176.1° |
| CAU | CAW | CAK | HAK | 136.8° | 61.8° |
| CAU | CAW | CAK | HAKA | 16.8° | 58.2° |
| CAW | CAU | CAV | HAV | 77.3° | 118.8° |
| CAX | CAV | OAE | HOAE | 66.5° | 176.2° |
| CAX | CAV | CAU | HAU | 171.6° | 118.8° |
| HOAB | OAB | CAH | HAH | 60.0° | 59.9° |
| HOAB | OAB | CAH | HAHA | 60.0° | 60.1° |
| HOAC | OAC | CAT | HAT | 61.4° | 180.0° |
| HOAD | OAD | CAU | HAU | 54.6° | 61.1° |
| HOAE | OAE | CAV | HAV | 56.9° | 61.1° |
| HAH | CAH | CAT | HAT | 84.3° | 65.1° |
| HAHA | CAH | CAT | HAT | 35.7° | 175.0° |
| HAI | CAI | CAJ | HAJ | 90.1° | 60.0° |
| HAI | CAI | CAJ | HAJA | 149.9° | 180.0° |
| HAIA | CAI | CAJ | HAJ | 149.9° | NaN° |
| HAIA | CAI | CAJ | HAJA | 29.9° | 60.0° |
| HAJ | CAJ | CAT | HAT | 174.5° | 175.0° |
| HAJA | CAJ | CAT | HAT | 54.5° | 65.0° |
| HAK | CAK | CAW | HAW | 100.9° | 175.8° |
| HAKA | CAK | CAW | HAW | 139.1° | 64.2° |
| HAU | CAU | CAV | HAV | 48.5° | 0.0° |
| HAU | CAU | CAW | HAW | 84.5° | 146.3° |
| HAV | CAV | CAX | HAX | 162.6° | 146.4° |
