24H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.36Å | |
| C4 | N9 | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.39Å | |
| C5 | N7 | sing | 1.36Å | 1.35Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.25Å | |
| C6 | N1 | sing | 1.35Å | 1.35Å | |
| C8 | N7 | doub | 1.30Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | N2 | sing | 1.37Å | 1.35Å | |
| C2 | N3 | doub | 1.31Å | 1.36Å | |
| N9 | CAJ | sing | 1.47Å | 1.47Å | |
| CAJ | CAS | sing | 1.53Å | 1.54Å | |
| CAS | CAH | sing | 1.53Å | 1.52Å | |
| CAS | OAN | sing | 1.43Å | 1.44Å | |
| CAH | OAD | sing | 1.43Å | 1.44Å | |
| OAN | CAI | sing | 1.43Å | 1.43Å | |
| CAI | PAU | sing | 1.82Å | 1.82Å | |
| PAU | OAE | doub | 1.48Å | 1.50Å | |
| PAU | OAF | sing | 1.61Å | 1.51Å | |
| PAU | OAC | sing | 1.61Å | 1.50Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| OAF | HOAF | sing | 0.97Å | 0.95Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 119.4° | 119.7° |
| C5 | C4 | N9 | 107.8° | 106.1° |
| C4 | C5 | C6 | 119.4° | 118.6° |
| C4 | C5 | N7 | 107.7° | 107.2° |
| N3 | C4 | N9 | 132.8° | 134.2° |
| C4 | N3 | C2 | 120.7° | 121.1° |
| C4 | N9 | C8 | 107.7° | 107.5° |
| C4 | N9 | CAJ | 125.0° | 126.3° |
| C6 | C5 | N7 | 132.9° | 134.2° |
| C5 | C6 | O6 | 120.2° | 120.9° |
| C5 | C6 | N1 | 119.3° | 118.3° |
| C5 | N7 | C8 | 107.3° | 109.4° |
| O6 | C6 | N1 | 120.5° | 120.8° |
| C6 | N1 | C2 | 120.9° | 120.3° |
| C6 | N1 | HN1 | 119.6° | 119.9° |
| N7 | C8 | N9 | 109.5° | 109.8° |
| N7 | C8 | H8 | 125.3° | 125.1° |
| C8 | N9 | CAJ | 127.2° | 126.2° |
| N9 | C8 | H8 | 125.3° | 125.1° |
| N1 | C2 | N2 | 119.8° | 119.1° |
| N1 | C2 | N3 | 120.2° | 121.9° |
| C2 | N1 | HN1 | 119.5° | 119.8° |
| N2 | C2 | N3 | 119.9° | 119.1° |
| C2 | N2 | HN2 | 109.9° | 120.0° |
| C2 | N2 | HN2A | 125.1° | 120.0° |
| N9 | CAJ | CAS | 117.6° | 109.5° |
| N9 | CAJ | HAJ | 106.9° | 109.4° |
| N9 | CAJ | HAJA | 105.0° | 109.5° |
| CAJ | CAS | CAH | 105.7° | 109.5° |
| CAJ | CAS | OAN | 115.0° | 109.5° |
| CAS | CAJ | HAJ | 106.8° | 109.5° |
| CAS | CAJ | HAJA | 105.0° | 109.5° |
| CAJ | CAS | HAS | 110.2° | 109.5° |
| CAH | CAS | OAN | 114.4° | 109.5° |
| CAS | CAH | OAD | 105.2° | 109.4° |
| CAH | CAS | HAS | 111.0° | 109.5° |
| CAS | CAH | HAH | 110.9° | 109.4° |
| CAS | CAH | HAHA | 111.8° | 109.4° |
| CAS | OAN | CAI | 117.5° | 114.1° |
| OAN | CAS | HAS | 100.6° | 109.5° |
| OAD | CAH | HAH | 110.9° | 109.5° |
| OAD | CAH | HAHA | 111.8° | 109.5° |
| CAH | OAD | HOAD | 109.5° | 114.0° |
| OAN | CAI | PAU | 112.1° | 109.5° |
| OAN | CAI | HAI | 108.6° | 109.5° |
| OAN | CAI | HAIA | 108.0° | 109.6° |
| CAI | PAU | OAE | 106.5° | 109.4° |
| CAI | PAU | OAF | 102.1° | 109.5° |
| CAI | PAU | OAC | 104.5° | 109.5° |
| PAU | CAI | HAI | 108.6° | 109.4° |
| PAU | CAI | HAIA | 108.0° | 109.5° |
| OAE | PAU | OAF | 113.9° | 109.5° |
| OAE | PAU | OAC | 114.1° | 109.5° |
| OAF | PAU | OAC | 114.1° | 109.5° |
| PAU | OAF | HOAF | 109.5° | 114.0° |
| PAU | OAC | HOAC | 109.5° | 113.9° |
| HN2 | N2 | HN2A | 125.0° | 120.1° |
| HAJ | CAJ | HAJA | 116.1° | 109.5° |
| HAH | CAH | HAHA | 106.3° | 109.5° |
| HAI | CAI | HAIA | 111.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | N9 | 178.8° | 179.7° |
| C4 | C5 | C6 | N7 | 179.9° | 180.0° |
| C4 | C5 | C6 | O6 | 179.5° | 180.0° |
| C4 | C5 | C6 | N1 | 0.0° | 0.0° |
| C4 | C5 | N7 | C8 | 0.3° | 0.0° |
| C5 | C4 | N9 | C8 | 1.2° | 0.4° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C5 | C4 | N9 | CAJ | 179.3° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | N7 | 180.0° | 180.0° |
| N3 | C4 | N9 | C8 | 179.9° | 179.9° |
| C4 | N3 | C2 | N1 | 0.3° | 0.0° |
| C4 | N3 | C2 | N2 | 179.5° | 180.0° |
| N3 | C4 | N9 | CAJ | 1.9° | 0.3° |
| N9 | C4 | C5 | C6 | 179.2° | 179.8° |
| N9 | C4 | C5 | N7 | 0.9° | 0.3° |
| C4 | N9 | C8 | N7 | 1.1° | 0.4° |
| C4 | N9 | C8 | CAJ | 178.0° | 179.6° |
| N9 | C4 | N3 | C2 | 178.7° | 179.7° |
| C4 | N9 | CAJ | CAS | 138.7° | 85.0° |
| C4 | N9 | C8 | H8 | 178.9° | 179.9° |
| C4 | N9 | CAJ | HAJ | 101.3° | 155.0° |
| C4 | N9 | CAJ | HAJA | 22.5° | 35.0° |
| C5 | C6 | O6 | N1 | 179.5° | 180.0° |
| C6 | C5 | N7 | C8 | 179.9° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.0° |
| C5 | C6 | N1 | HN1 | 179.8° | 180.0° |
| N7 | C5 | C6 | O6 | 0.4° | 0.0° |
| N7 | C5 | C6 | N1 | 179.9° | 180.0° |
| C5 | N7 | C8 | N9 | 0.5° | 0.2° |
| C5 | N7 | C8 | H8 | 179.5° | 179.9° |
| O6 | C6 | N1 | C2 | 179.7° | 180.0° |
| O6 | C6 | N1 | HN1 | 0.3° | 0.0° |
| C6 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C6 | N1 | C2 | N2 | 179.5° | 180.0° |
| C6 | N1 | C2 | N3 | 0.4° | 0.0° |
| N7 | C8 | N9 | H8 | 180.0° | 179.7° |
| N7 | C8 | N9 | CAJ | 179.1° | 180.0° |
| C8 | N9 | CAJ | CAS | 43.7° | 95.5° |
| C8 | N9 | CAJ | HAJ | 76.3° | 24.6° |
| C8 | N9 | CAJ | HAJA | 159.8° | 144.6° |
| N1 | C2 | N2 | N3 | 179.2° | 180.0° |
| N1 | C2 | N2 | HN2 | 180.0° | 0.0° |
| N1 | C2 | N2 | HN2A | 0.0° | 180.0° |
| N2 | C2 | N1 | HN1 | 0.5° | 0.0° |
| C2 | N2 | HN2 | HN2A | 180.0° | 179.9° |
| N3 | C2 | N1 | HN1 | 179.6° | 180.0° |
| N3 | C2 | N2 | HN2 | 0.8° | 179.9° |
| N3 | C2 | N2 | HN2A | 179.2° | 0.0° |
| N9 | CAJ | CAS | HAJ | 120.0° | 120.0° |
| N9 | CAJ | CAS | HAJA | 116.2° | 120.0° |
| N9 | CAJ | CAS | CAH | 118.5° | 175.0° |
| N9 | CAJ | CAS | OAN | 8.7° | 65.0° |
| CAJ | N9 | C8 | H8 | 0.9° | 0.3° |
| N9 | CAJ | HAJ | HAJA | 116.7° | 120.0° |
| N9 | CAJ | CAS | HAS | 121.6° | 55.0° |
| CAJ | CAS | CAH | OAN | 127.6° | 120.1° |
| CAJ | CAS | CAH | HAS | 119.4° | 120.0° |
| CAJ | CAS | OAN | HAS | 118.4° | 120.0° |
| CAJ | CAS | CAH | OAD | 71.6° | 55.4° |
| CAJ | CAS | OAN | CAI | 165.1° | 154.3° |
| CAS | CAJ | HAJ | HAJA | 116.7° | 120.0° |
| CAJ | CAS | CAH | HAH | 48.4° | 175.4° |
| CAJ | CAS | CAH | HAHA | 166.8° | 64.6° |
| CAH | CAS | OAN | HAS | 119.0° | 120.0° |
| CAS | CAH | OAD | HAH | 120.0° | 120.0° |
| CAS | CAH | OAD | HAHA | 121.6° | 120.0° |
| CAH | CAS | OAN | CAI | 42.5° | 85.7° |
| CAH | CAS | CAJ | HAJ | 121.5° | 55.0° |
| CAH | CAS | CAJ | HAJA | 2.3° | 65.0° |
| CAS | CAH | HAH | HAHA | 121.7° | 119.9° |
| CAS | CAH | OAD | HOAD | 97.0° | 180.0° |
| OAN | CAS | CAH | OAD | 160.8° | 64.6° |
| CAS | OAN | CAI | PAU | 114.6° | 75.4° |
| OAN | CAS | CAJ | HAJ | 111.3° | 175.0° |
| OAN | CAS | CAJ | HAJA | 124.9° | 55.0° |
| OAN | CAS | CAH | HAH | 79.2° | 55.4° |
| OAN | CAS | CAH | HAHA | 39.2° | 175.3° |
| CAS | OAN | CAI | HAI | 5.3° | 44.5° |
| CAS | OAN | CAI | HAIA | 126.5° | 164.6° |
| OAD | CAH | CAS | HAS | 47.8° | 175.4° |
| OAD | CAH | HAH | HAHA | 121.8° | 120.1° |
| OAN | CAI | PAU | HAI | 120.0° | 119.9° |
| OAN | CAI | PAU | HAIA | 118.9° | 120.1° |
| OAN | CAI | PAU | OAE | 7.7° | 54.2° |
| OAN | CAI | PAU | OAF | 112.1° | 65.8° |
| OAN | CAI | PAU | OAC | 128.8° | 174.2° |
| CAI | OAN | CAS | HAS | 76.5° | 34.3° |
| OAN | CAI | HAI | HAIA | 118.9° | 120.1° |
| CAI | PAU | OAE | OAF | 111.8° | 120.0° |
| CAI | PAU | OAE | OAC | 114.7° | 120.0° |
| CAI | PAU | OAF | OAC | 112.1° | 120.0° |
| PAU | CAI | HAI | HAIA | 118.9° | 119.9° |
| CAI | PAU | OAF | HOAF | 106.8° | 60.0° |
| CAI | PAU | OAC | HOAC | 41.9° | 180.0° |
| OAE | PAU | OAF | OAC | 133.5° | 120.0° |
| OAE | PAU | CAI | HAI | 127.7° | 174.2° |
| OAE | PAU | CAI | HAIA | 111.2° | 65.9° |
| OAE | PAU | OAF | HOAF | 138.8° | 180.0° |
| OAE | PAU | OAC | HOAC | 74.0° | 60.0° |
| OAF | PAU | CAI | HAI | 7.9° | 54.2° |
| OAF | PAU | CAI | HAIA | 129.0° | 174.1° |
| OAF | PAU | OAC | HOAC | 152.6° | 60.0° |
| OAC | PAU | CAI | HAI | 111.2° | 65.8° |
| OAC | PAU | CAI | HAIA | 9.9° | 54.1° |
| OAC | PAU | OAF | HOAF | 5.3° | 60.0° |
| HAJ | CAJ | CAS | HAS | 1.6° | 65.0° |
| HAJA | CAJ | CAS | HAS | 122.2° | 175.0° |
| HAS | CAS | CAH | HAH | 167.9° | 64.6° |
| HAS | CAS | CAH | HAHA | 73.7° | 55.4° |
| HAH | CAH | OAD | HOAD | 143.0° | 60.1° |
| HAHA | CAH | OAD | HOAD | 24.6° | 60.0° |
