QLR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| NAF | C2 | sing | 1.38Å | 1.33Å | |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | NAG | sing | 1.38Å | 1.34Å | |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | CAH | sing | 1.43Å | 1.43Å | |
| C6 | CAE | sing | 1.51Å | 1.52Å | |
| CAL | CAA | sing | 1.53Å | 1.53Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| OAO | CAB | sing | 1.43Å | 1.42Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| OAP | CAC | sing | 1.43Å | 1.43Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAC | HACB | sing | 1.09Å | 1.10Å | |
| CAD | OAQ | sing | 1.43Å | 1.47Å | |
| CAD | HAD | sing | 1.09Å | 1.10Å | |
| CAD | HADA | sing | 1.09Å | 1.10Å | |
| CAD | HADB | sing | 1.09Å | 1.10Å | |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAE | HAEA | sing | 1.09Å | 1.10Å | |
| CAE | HAEB | sing | 1.09Å | 1.10Å | |
| NAF | HNAF | sing | 0.97Å | 1.00Å | |
| NAF | HNAA | sing | 0.97Å | 1.00Å | |
| NAG | HNAG | sing | 0.97Å | 1.00Å | |
| NAG | HNAB | sing | 0.97Å | 1.00Å | |
| CAH | CAI | trip | 1.17Å | 1.21Å | |
| CAI | CAZ | sing | 1.47Å | 1.47Å | |
| CAU | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAW | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAU | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAX | doub | 1.39Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAZ | CAL | sing | 1.53Å | 1.53Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAW | OAO | sing | 1.36Å | 1.37Å | |
| CAX | OAP | sing | 1.36Å | 1.38Å | |
| CAY | OAQ | sing | 1.36Å | 1.38Å | |
| CAZ | CAU | sing | 1.51Å | 1.53Å | |
| CAW | CAY | doub | 1.39Å | 1.41Å | Aromatic |
| CAX | CAY | sing | 1.39Å | 1.40Å | Aromatic |
| CAZ | HAZ | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.7° | 121.1° |
| N1 | C2 | NAF | 119.2° | 119.0° |
| N1 | C2 | N3 | 120.7° | 122.0° |
| N1 | C6 | C5 | 118.9° | 119.1° |
| N1 | C6 | CAE | 118.3° | 120.4° |
| NAF | C2 | N3 | 120.1° | 119.0° |
| C2 | NAF | HNAF | 109.5° | 120.0° |
| C2 | NAF | HNAA | 109.5° | 120.0° |
| C2 | N3 | C4 | 120.8° | 120.7° |
| N3 | C4 | NAG | 119.7° | 120.5° |
| N3 | C4 | C5 | 119.0° | 118.9° |
| NAG | C4 | C5 | 121.2° | 120.6° |
| C4 | NAG | HNAG | 109.5° | 120.0° |
| C4 | NAG | HNAB | 109.5° | 119.9° |
| C4 | C5 | C6 | 118.8° | 118.2° |
| C4 | C5 | CAH | 119.4° | 120.9° |
| C6 | C5 | CAH | 121.8° | 120.9° |
| C5 | C6 | CAE | 122.8° | 120.5° |
| C5 | CAH | CAI | 177.2° | 180.0° |
| C6 | CAE | HAE | 109.5° | 109.5° |
| C6 | CAE | HAEA | 109.4° | 109.5° |
| C6 | CAE | HAEB | 109.5° | 109.5° |
| CAL | CAA | HAA | 109.5° | 109.5° |
| CAL | CAA | HAAA | 109.5° | 109.4° |
| CAL | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAL | CAZ | 111.8° | 109.5° |
| CAA | CAL | HAL | 108.7° | 109.5° |
| CAA | CAL | HALA | 108.7° | 109.5° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| OAO | CAB | HAB | 109.5° | 109.5° |
| OAO | CAB | HABA | 109.4° | 109.5° |
| OAO | CAB | HABB | 109.5° | 109.4° |
| CAB | OAO | CAW | 112.5° | 117.0° |
| HAB | CAB | HABA | 109.5° | 109.4° |
| HAB | CAB | HABB | 109.4° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| OAP | CAC | HAC | 109.5° | 109.4° |
| OAP | CAC | HACA | 109.5° | 109.5° |
| OAP | CAC | HACB | 109.4° | 109.5° |
| CAC | OAP | CAX | 113.6° | 117.0° |
| HAC | CAC | HACA | 109.5° | 109.5° |
| HAC | CAC | HACB | 109.5° | 109.5° |
| HACA | CAC | HACB | 109.5° | 109.5° |
| OAQ | CAD | HAD | 109.5° | 109.4° |
| OAQ | CAD | HADA | 109.5° | 109.4° |
| OAQ | CAD | HADB | 109.5° | 109.4° |
| CAD | OAQ | CAY | 111.8° | 117.0° |
| HAD | CAD | HADA | 109.4° | 109.5° |
| HAD | CAD | HADB | 109.5° | 109.5° |
| HADA | CAD | HADB | 109.5° | 109.5° |
| HAE | CAE | HAEA | 109.5° | 109.4° |
| HAE | CAE | HAEB | 109.5° | 109.5° |
| HAEA | CAE | HAEB | 109.5° | 109.5° |
| HNAF | NAF | HNAA | 109.4° | 120.0° |
| HNAG | NAG | HNAB | 109.5° | 120.0° |
| CAH | CAI | CAZ | 178.1° | 180.0° |
| CAI | CAZ | CAL | 108.5° | 109.4° |
| CAI | CAZ | CAU | 108.3° | 109.5° |
| CAI | CAZ | HAZ | 111.2° | 109.4° |
| CAU | CAJ | CAW | 120.0° | 120.1° |
| CAU | CAJ | HAJ | 120.0° | 120.0° |
| CAJ | CAU | CAK | 120.1° | 120.2° |
| CAJ | CAU | CAZ | 120.5° | 119.9° |
| CAW | CAJ | HAJ | 120.0° | 119.9° |
| CAJ | CAW | OAO | 117.1° | 120.1° |
| CAJ | CAW | CAY | 119.9° | 119.9° |
| CAU | CAK | CAX | 120.9° | 120.1° |
| CAU | CAK | HAK | 119.6° | 119.9° |
| CAK | CAU | CAZ | 119.4° | 119.9° |
| CAX | CAK | HAK | 119.6° | 120.0° |
| CAK | CAX | OAP | 119.9° | 120.0° |
| CAK | CAX | CAY | 119.5° | 119.9° |
| CAZ | CAL | HAL | 108.7° | 109.5° |
| CAZ | CAL | HALA | 108.7° | 109.4° |
| CAL | CAZ | CAU | 110.4° | 109.5° |
| CAL | CAZ | HAZ | 109.1° | 109.4° |
| HAL | CAL | HALA | 110.2° | 109.5° |
| OAO | CAW | CAY | 123.0° | 120.0° |
| OAP | CAX | CAY | 120.6° | 120.0° |
| OAQ | CAY | CAW | 121.7° | 120.1° |
| OAQ | CAY | CAX | 118.7° | 120.1° |
| CAU | CAZ | HAZ | 109.4° | 109.6° |
| CAW | CAY | CAX | 119.6° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | NAF | N3 | 179.9° | 179.9° |
| N1 | C2 | N3 | C4 | 0.3° | 0.1° |
| C2 | N1 | C6 | C5 | 0.3° | 0.0° |
| C2 | N1 | C6 | CAE | 179.9° | 179.9° |
| N1 | C2 | NAF | HNAF | 0.0° | 0.0° |
| N1 | C2 | NAF | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | NAF | 179.9° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.1° |
| N1 | C6 | C5 | C4 | 0.1° | 0.1° |
| N1 | C6 | C5 | CAE | 179.6° | 179.9° |
| N1 | C6 | C5 | CAH | 179.8° | 180.0° |
| N1 | C6 | CAE | HAE | 0.0° | 90.0° |
| N1 | C6 | CAE | HAEA | 120.0° | 150.0° |
| N1 | C6 | CAE | HAEB | 120.0° | 30.0° |
| NAF | C2 | N3 | C4 | 179.5° | 180.0° |
| C2 | NAF | HNAF | HNAA | 120.0° | 179.9° |
| C2 | N3 | C4 | NAG | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.5° | 0.0° |
| N3 | C2 | NAF | HNAF | 179.9° | 179.9° |
| N3 | C2 | NAF | HNAA | 60.2° | 0.0° |
| N3 | C4 | NAG | C5 | 179.5° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C5 | CAH | 179.5° | 180.0° |
| N3 | C4 | NAG | HNAG | 0.0° | 0.0° |
| N3 | C4 | NAG | HNAB | 120.0° | 180.0° |
| NAG | C4 | C5 | C6 | 179.7° | 179.9° |
| NAG | C4 | C5 | CAH | 0.0° | 0.0° |
| C4 | NAG | HNAG | HNAB | 120.0° | 180.0° |
| C4 | C5 | C6 | CAH | 179.7° | 180.0° |
| C4 | C5 | C6 | CAE | 179.7° | 180.0° |
| C5 | C4 | NAG | HNAG | 179.5° | 180.0° |
| C5 | C4 | NAG | HNAB | 59.4° | 0.0° |
| C4 | C5 | CAH | CAI | 0.4° | 156.4° |
| C5 | C6 | CAE | HAE | 179.6° | 90.1° |
| C5 | C6 | CAE | HAEA | 59.6° | 29.9° |
| C5 | C6 | CAE | HAEB | 60.4° | 149.9° |
| C6 | C5 | CAH | CAI | 179.3° | 23.6° |
| CAH | C5 | C6 | CAE | 0.6° | 0.1° |
| C5 | CAH | CAI | CAZ | 8.9° | 71.1° |
| C6 | CAE | HAE | HAEA | 120.0° | 120.0° |
| C6 | CAE | HAE | HAEB | 120.0° | 120.0° |
| C6 | CAE | HAEA | HAEB | 120.0° | 120.0° |
| CAL | CAA | HAA | HAAA | 120.0° | 119.9° |
| CAL | CAA | HAA | HAAB | 120.0° | 120.1° |
| CAL | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAL | CAZ | CAI | 174.5° | 65.0° |
| CAA | CAL | CAZ | HAL | 120.0° | 120.0° |
| CAA | CAL | CAZ | HALA | 120.0° | 120.0° |
| CAA | CAL | HAL | HALA | 119.0° | 120.0° |
| CAA | CAL | CAZ | CAU | 56.0° | 175.0° |
| CAA | CAL | CAZ | HAZ | 64.2° | 54.9° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAL | CAZ | 180.0° | 180.0° |
| HAA | CAA | CAL | HAL | 60.0° | 60.0° |
| HAA | CAA | CAL | HALA | 60.0° | 60.1° |
| HAAA | CAA | CAL | CAZ | 60.0° | 60.0° |
| HAAA | CAA | CAL | HAL | 60.0° | 60.0° |
| HAAA | CAA | CAL | HALA | 180.0° | 180.0° |
| HAAB | CAA | CAL | CAZ | 60.0° | 59.9° |
| HAAB | CAA | CAL | HAL | 180.0° | 179.9° |
| HAAB | CAA | CAL | HALA | 60.0° | 60.0° |
| OAO | CAB | HAB | HABA | 120.0° | 120.0° |
| OAO | CAB | HAB | HABB | 120.0° | 120.0° |
| OAO | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | OAO | CAW | CAJ | 120.9° | 0.0° |
| CAB | OAO | CAW | CAY | 61.1° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | OAO | CAW | 180.0° | 180.0° |
| HABA | CAB | OAO | CAW | 60.0° | 60.0° |
| HABB | CAB | OAO | CAW | 60.0° | 60.0° |
| OAP | CAC | HAC | HACA | 120.0° | 120.0° |
| OAP | CAC | HAC | HACB | 120.0° | 120.0° |
| OAP | CAC | HACA | HACB | 120.0° | 120.0° |
| CAC | OAP | CAX | CAK | 39.9° | 0.0° |
| CAC | OAP | CAX | CAY | 140.9° | 179.9° |
| HAC | CAC | HACA | HACB | 120.0° | 120.0° |
| HAC | CAC | OAP | CAX | 180.0° | 179.9° |
| HACA | CAC | OAP | CAX | 60.0° | 60.0° |
| HACB | CAC | OAP | CAX | 60.0° | 60.0° |
| OAQ | CAD | HAD | HADA | 120.0° | 120.0° |
| OAQ | CAD | HAD | HADB | 120.0° | 119.9° |
| OAQ | CAD | HADA | HADB | 120.0° | 120.0° |
| CAD | OAQ | CAY | CAW | 86.7° | 90.0° |
| CAD | OAQ | CAY | CAX | 93.9° | 89.9° |
| HAD | CAD | HADA | HADB | 120.0° | 120.1° |
| HAD | CAD | OAQ | CAY | 180.0° | 60.0° |
| HADA | CAD | OAQ | CAY | 60.0° | 180.0° |
| HADB | CAD | OAQ | CAY | 60.0° | 60.0° |
| HAE | CAE | HAEA | HAEB | 120.0° | 120.0° |
| CAH | CAI | CAZ | CAL | 38.9° | 167.5° |
| CAH | CAI | CAZ | CAU | 158.7° | 47.5° |
| CAH | CAI | CAZ | HAZ | 81.1° | 72.6° |
| CAI | CAZ | CAU | CAJ | 131.9° | 120.0° |
| CAI | CAZ | CAU | CAK | 48.5° | 59.9° |
| CAI | CAZ | CAL | CAU | 118.5° | 120.0° |
| CAI | CAZ | CAL | HAZ | 121.3° | 119.9° |
| CAI | CAZ | CAL | HAL | 65.5° | 55.0° |
| CAI | CAZ | CAL | HALA | 54.5° | 175.0° |
| CAI | CAZ | CAU | HAZ | 121.3° | 120.0° |
| CAU | CAJ | CAW | HAJ | 180.0° | 179.7° |
| CAJ | CAU | CAK | CAZ | 179.6° | 180.0° |
| CAJ | CAU | CAK | CAX | 0.6° | 0.5° |
| CAJ | CAU | CAK | HAK | 179.4° | 179.8° |
| CAJ | CAU | CAZ | CAL | 109.5° | 120.0° |
| CAU | CAJ | CAW | OAO | 179.0° | 179.8° |
| CAU | CAJ | CAW | CAY | 1.0° | 0.2° |
| CAJ | CAU | CAZ | HAZ | 10.6° | 0.0° |
| CAW | CAJ | CAU | CAK | 0.1° | 0.0° |
| CAJ | CAW | OAO | CAY | 178.0° | 180.0° |
| CAJ | CAW | CAY | OAQ | 179.4° | 180.0° |
| CAW | CAJ | CAU | CAZ | 179.5° | 180.0° |
| CAJ | CAW | CAY | CAX | 1.2° | 0.1° |
| HAJ | CAJ | CAU | CAK | 179.9° | 179.7° |
| HAJ | CAJ | CAW | OAO | 1.0° | 0.1° |
| HAJ | CAJ | CAU | CAZ | 0.5° | 0.3° |
| HAJ | CAJ | CAW | CAY | 179.0° | 179.9° |
| CAU | CAK | CAX | HAK | 180.0° | 179.2° |
| CAK | CAU | CAZ | CAL | 70.1° | 60.0° |
| CAU | CAK | CAX | OAP | 178.9° | 179.2° |
| CAU | CAK | CAX | CAY | 0.3° | 0.8° |
| CAK | CAU | CAZ | HAZ | 169.8° | 180.0° |
| CAK | CAX | OAP | CAY | 179.2° | 179.9° |
| CAK | CAX | CAY | OAQ | 180.0° | 179.5° |
| CAX | CAK | CAU | CAZ | 179.8° | 179.4° |
| CAK | CAX | CAY | CAW | 0.6° | 0.6° |
| HAK | CAK | CAX | OAP | 1.1° | 0.0° |
| HAK | CAK | CAU | CAZ | 0.2° | 0.2° |
| HAK | CAK | CAX | CAY | 179.7° | 179.9° |
| CAZ | CAL | HAL | HALA | 119.0° | 119.9° |
| CAL | CAZ | CAU | HAZ | 120.1° | 120.0° |
| HAL | CAL | CAZ | CAU | 176.0° | 65.0° |
| HAL | CAL | CAZ | HAZ | 55.8° | 174.9° |
| HALA | CAL | CAZ | CAU | 64.0° | 55.0° |
| HALA | CAL | CAZ | HAZ | 175.8° | 65.1° |
| OAO | CAW | CAY | OAQ | 1.5° | 0.0° |
| OAO | CAW | CAY | CAX | 179.2° | 179.9° |
| OAP | CAX | CAY | OAQ | 0.8° | 0.5° |
| OAP | CAX | CAY | CAW | 179.8° | 179.5° |
| OAQ | CAY | CAW | CAX | 179.4° | 179.9° |
