QL2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | CAS | sing | 1.43Å | 1.46Å | |
| N2 | CAS | trip | 1.14Å | 1.28Å | |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.37Å | Aromatic |
| C6 | N6 | sing | 1.39Å | 1.36Å | |
| N6 | CAV | sing | 1.40Å | 1.40Å | |
| N6 | HN6 | 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 | CAL | sing | 1.47Å | 1.51Å | |
| CAA | CAL | sing | 1.53Å | 1.47Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| FAE | CAT | sing | 1.35Å | 1.33Å | |
| FAF | CAU | sing | 1.35Å | 1.37Å | |
| CAI | CAT | doub | 1.38Å | 1.38Å | Aromatic |
| CAI | CAU | sing | 1.38Å | 1.35Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CAT | sing | 1.38Å | 1.36Å | Aromatic |
| CAJ | CAV | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | CAU | doub | 1.38Å | 1.37Å | Aromatic |
| CAK | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.3° | 121.1° |
| N1 | C2 | N3 | 126.2° | 122.3° |
| N1 | C2 | CAS | 115.2° | 118.8° |
| N1 | C6 | C5 | 118.5° | 118.6° |
| N1 | C6 | N6 | 121.7° | 120.7° |
| N3 | C2 | CAS | 118.6° | 118.9° |
| C2 | N3 | C4 | 112.5° | 120.6° |
| C2 | CAS | N2 | 122.8° | 180.0° |
| N3 | C4 | C5 | 127.2° | 119.2° |
| N3 | C4 | N9 | 126.6° | 134.9° |
| C5 | C4 | N9 | 106.2° | 105.9° |
| C4 | C5 | C6 | 115.1° | 118.3° |
| C4 | C5 | N7 | 110.6° | 107.1° |
| C4 | N9 | C8 | 106.6° | 107.4° |
| C4 | N9 | CAL | 127.5° | 126.3° |
| C6 | C5 | N7 | 134.3° | 134.6° |
| C5 | C6 | N6 | 119.7° | 120.7° |
| C5 | N7 | C8 | 103.9° | 109.4° |
| C6 | N6 | CAV | 129.3° | 120.0° |
| C6 | N6 | HN6 | 115.3° | 120.1° |
| CAV | N6 | HN6 | 115.3° | 120.0° |
| N6 | CAV | CAJ | 123.7° | 120.1° |
| N6 | CAV | CAK | 117.4° | 120.0° |
| N7 | C8 | N9 | 112.8° | 110.1° |
| N7 | C8 | H8 | 123.6° | 124.9° |
| N9 | C8 | H8 | 123.6° | 125.0° |
| C8 | N9 | CAL | 125.9° | 126.3° |
| N9 | CAL | CAA | 105.3° | 109.4° |
| N9 | CAL | HAL | 110.9° | 109.5° |
| N9 | CAL | HALA | 110.9° | 109.5° |
| CAL | CAA | HAA | 109.5° | 109.5° |
| CAL | CAA | HAAA | 109.5° | 109.5° |
| CAL | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAL | HAL | 110.9° | 109.4° |
| CAA | CAL | HALA | 110.9° | 109.5° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| FAE | CAT | CAI | 118.3° | 120.0° |
| FAE | CAT | CAJ | 119.3° | 120.0° |
| FAF | CAU | CAI | 118.9° | 120.0° |
| FAF | CAU | CAK | 117.8° | 120.0° |
| CAT | CAI | CAU | 117.1° | 120.1° |
| CAT | CAI | HAI | 121.4° | 119.9° |
| CAI | CAT | CAJ | 122.2° | 120.0° |
| CAU | CAI | HAI | 121.5° | 119.9° |
| CAI | CAU | CAK | 123.4° | 120.0° |
| CAT | CAJ | CAV | 119.6° | 120.0° |
| CAT | CAJ | HAJ | 120.2° | 120.0° |
| CAV | CAJ | HAJ | 120.2° | 120.0° |
| CAJ | CAV | CAK | 118.9° | 119.9° |
| CAU | CAK | CAV | 118.6° | 119.9° |
| CAU | CAK | HAK | 120.7° | 120.0° |
| CAV | CAK | HAK | 120.7° | 120.0° |
| HAL | CAL | HALA | 108.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | CAS | 179.2° | 180.0° |
| N1 | C2 | CAS | N2 | 173.5° | 119.2° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | N1 | C6 | C5 | 4.4° | 0.0° |
| C2 | N1 | C6 | N6 | 178.2° | 180.0° |
| C6 | N1 | C2 | N3 | 2.1° | 0.0° |
| C6 | N1 | C2 | CAS | 178.7° | 180.0° |
| N1 | C6 | C5 | C4 | 4.7° | 0.0° |
| N1 | C6 | C5 | N6 | 177.4° | 180.0° |
| N1 | C6 | C5 | N7 | 178.2° | 180.0° |
| N1 | C6 | N6 | CAV | 2.7° | 5.7° |
| N1 | C6 | N6 | HN6 | 177.2° | 174.2° |
| N3 | C2 | CAS | N2 | 7.2° | 60.8° |
| C2 | N3 | C4 | C5 | 0.7° | 0.1° |
| C2 | N3 | C4 | N9 | 178.5° | 180.0° |
| CAS | C2 | N3 | C4 | 179.3° | 180.0° |
| N3 | C4 | C5 | N9 | 178.2° | 179.9° |
| N3 | C4 | C5 | C6 | 3.0° | 0.1° |
| N3 | C4 | C5 | N7 | 179.3° | 180.0° |
| N3 | C4 | N9 | C8 | 179.4° | 180.0° |
| N3 | C4 | N9 | CAL | 3.4° | 0.1° |
| C4 | C5 | C6 | N7 | 177.1° | 179.9° |
| C4 | C5 | C6 | N6 | 177.9° | 179.9° |
| C4 | C5 | N7 | C8 | 0.6° | 0.0° |
| C5 | C4 | N9 | C8 | 1.2° | 0.1° |
| C5 | C4 | N9 | CAL | 178.4° | 180.0° |
| N9 | C4 | C5 | C6 | 178.9° | 180.0° |
| N9 | C4 | C5 | N7 | 1.1° | 0.0° |
| C4 | N9 | C8 | N7 | 0.9° | 0.1° |
| C4 | N9 | C8 | CAL | 177.3° | 179.9° |
| C4 | N9 | C8 | H8 | 179.1° | 180.0° |
| C4 | N9 | CAL | CAA | 109.6° | 85.1° |
| C4 | N9 | CAL | HAL | 130.4° | 155.0° |
| C4 | N9 | CAL | HALA | 10.4° | 34.9° |
| C5 | C6 | N6 | CAV | 174.6° | 174.3° |
| C5 | C6 | N6 | HN6 | 5.4° | 5.8° |
| C6 | C5 | N7 | C8 | 177.7° | 179.9° |
| N7 | C5 | C6 | N6 | 0.8° | 0.0° |
| C5 | N7 | C8 | N9 | 0.2° | 0.0° |
| C5 | N7 | C8 | H8 | 179.8° | 179.9° |
| C6 | N6 | CAV | HN6 | 180.0° | 179.9° |
| C6 | N6 | CAV | CAJ | 18.5° | 35.3° |
| C6 | N6 | CAV | CAK | 160.8° | 144.7° |
| N6 | CAV | CAJ | CAT | 176.7° | 180.0° |
| N6 | CAV | CAJ | CAK | 179.3° | 180.0° |
| N6 | CAV | CAJ | HAJ | 3.3° | 0.0° |
| N6 | CAV | CAK | CAU | 178.0° | 180.0° |
| N6 | CAV | CAK | HAK | 2.0° | 0.0° |
| HN6 | N6 | CAV | CAJ | 161.5° | 144.8° |
| HN6 | N6 | CAV | CAK | 19.2° | 35.2° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | CAL | 178.2° | 180.0° |
| C8 | N9 | CAL | CAA | 73.6° | 95.1° |
| C8 | N9 | CAL | HAL | 46.4° | 24.9° |
| C8 | N9 | CAL | HALA | 166.4° | 145.0° |
| H8 | C8 | N9 | CAL | 1.8° | 0.2° |
| N9 | CAL | CAA | HAL | 120.0° | 120.0° |
| N9 | CAL | CAA | HALA | 120.0° | 120.0° |
| N9 | CAL | CAA | HAA | 180.0° | 180.0° |
| N9 | CAL | CAA | HAAA | 60.0° | 60.0° |
| N9 | CAL | CAA | HAAB | 60.0° | 60.0° |
| N9 | CAL | HAL | HALA | 121.7° | 120.1° |
| CAL | CAA | HAA | HAAA | 120.0° | 120.1° |
| CAL | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAL | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAL | HAL | HALA | 121.7° | 120.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 119.9° |
| HAA | CAA | CAL | HAL | 60.0° | 60.0° |
| HAA | CAA | CAL | HALA | 60.0° | 60.0° |
| HAAA | CAA | CAL | HAL | 180.0° | 179.9° |
| HAAA | CAA | CAL | HALA | 60.0° | 60.0° |
| HAAB | CAA | CAL | HAL | 60.0° | 60.0° |
| HAAB | CAA | CAL | HALA | 180.0° | 180.0° |
| FAE | CAT | CAI | CAJ | 175.3° | 179.9° |
| FAE | CAT | CAI | CAU | 179.0° | 180.0° |
| FAE | CAT | CAI | HAI | 1.0° | 0.2° |
| FAE | CAT | CAJ | CAV | 179.8° | 180.0° |
| FAE | CAT | CAJ | HAJ | 0.1° | 0.1° |
| FAF | CAU | CAI | CAT | 177.0° | 180.0° |
| FAF | CAU | CAI | CAK | 179.3° | 180.0° |
| FAF | CAU | CAI | HAI | 3.0° | 0.2° |
| FAF | CAU | CAK | CAV | 177.4° | 180.0° |
| FAF | CAU | CAK | HAK | 2.6° | 0.0° |
| CAT | CAI | CAU | HAI | 180.0° | 179.8° |
| CAI | CAT | CAJ | CAV | 4.5° | 0.0° |
| CAI | CAT | CAJ | HAJ | 175.4° | 180.0° |
| CAT | CAI | CAU | CAK | 2.3° | 0.0° |
| CAU | CAI | CAT | CAJ | 3.7° | 0.0° |
| CAI | CAU | CAK | CAV | 2.0° | 0.0° |
| CAI | CAU | CAK | HAK | 178.0° | 180.0° |
| HAI | CAI | CAT | CAJ | 176.4° | 179.8° |
| HAI | CAI | CAU | CAK | 177.7° | 179.8° |
| CAT | CAJ | CAV | HAJ | 180.0° | 180.0° |
| CAT | CAJ | CAV | CAK | 4.0° | 0.0° |
| CAJ | CAV | CAK | CAU | 2.7° | 0.0° |
| CAJ | CAV | CAK | HAK | 177.3° | 180.0° |
| HAJ | CAJ | CAV | CAK | 176.0° | 180.0° |
| CAU | CAK | CAV | HAK | 180.0° | 180.0° |
