UHX
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 | 1.34Å | Aromatic |
| C2 | NAB | sing | 1.38Å | 1.40Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | NAO | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | CAX | sing | 1.47Å | 1.39Å | Aromatic |
| C6 | NAC | sing | 1.38Å | 1.44Å | |
| CAA | OAP | sing | 1.43Å | 1.38Å | |
| FAD | CAQ | sing | 1.35Å | 1.33Å | |
| CAE | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
| CAF | CAJ | sing | 1.38Å | 1.38Å | Aromatic |
| CAF | CAQ | doub | 1.39Å | 1.37Å | Aromatic |
| CAG | CAK | doub | 1.38Å | 1.38Å | Aromatic |
| CAG | CAT | sing | 1.39Å | 1.38Å | Aromatic |
| CAH | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAT | doub | 1.39Å | 1.40Å | Aromatic |
| CAI | CAU | sing | 1.40Å | 1.40Å | Aromatic |
| CAJ | CAU | doub | 1.40Å | 1.40Å | Aromatic |
| CAK | CAV | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | CAV | doub | 1.40Å | 1.41Å | Aromatic |
| NAO | CAW | sing | 1.38Å | 1.36Å | Aromatic |
| OAP | CAT | sing | 1.36Å | 1.36Å | |
| CAU | CAW | sing | 1.48Å | 1.50Å | |
| CAV | CAX | sing | 1.48Å | 1.50Å | |
| CAW | CAX | doub | 1.38Å | 1.38Å | Aromatic |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAA | sing | 0.97Å | 1.00Å | |
| NAC | HNAC | sing | 0.97Å | 1.00Å | |
| NAC | HNAD | sing | 0.97Å | 1.00Å | |
| 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 | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| NAO | HNAO | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.2° | 120.9° |
| N1 | C2 | N3 | 120.6° | 122.6° |
| N1 | C2 | NAB | 121.0° | 118.7° |
| N1 | C6 | C5 | 120.8° | 118.5° |
| N1 | C6 | NAC | 116.2° | 120.8° |
| N3 | C2 | NAB | 118.3° | 118.7° |
| C2 | N3 | C4 | 118.4° | 120.7° |
| C2 | NAB | HNAB | 109.5° | 120.0° |
| C2 | NAB | HNAA | 109.5° | 120.0° |
| N3 | C4 | C5 | 123.6° | 118.6° |
| N3 | C4 | NAO | 126.4° | 133.6° |
| C5 | C4 | NAO | 110.0° | 107.9° |
| C4 | C5 | C6 | 115.4° | 118.8° |
| C4 | C5 | CAX | 106.9° | 106.5° |
| C4 | NAO | CAW | 107.4° | 110.3° |
| C4 | NAO | HNAO | 126.3° | 124.9° |
| C6 | C5 | CAX | 137.6° | 134.7° |
| C5 | C6 | NAC | 123.0° | 120.7° |
| C5 | CAX | CAV | 127.6° | 126.8° |
| C5 | CAX | CAW | 106.5° | 106.3° |
| C6 | NAC | HNAC | 109.5° | 119.9° |
| C6 | NAC | HNAD | 109.4° | 120.1° |
| CAA | OAP | CAT | 118.3° | 117.0° |
| OAP | CAA | HAA | 109.5° | 109.5° |
| OAP | CAA | HAAA | 109.5° | 109.4° |
| OAP | CAA | HAAB | 109.5° | 109.5° |
| FAD | CAQ | CAE | 120.7° | 119.9° |
| FAD | CAQ | CAF | 117.8° | 119.9° |
| CAI | CAE | CAQ | 119.3° | 120.2° |
| CAE | CAI | CAU | 119.3° | 119.8° |
| CAI | CAE | HAE | 120.3° | 119.9° |
| CAE | CAI | HAI | 120.4° | 120.1° |
| CAE | CAQ | CAF | 121.5° | 120.3° |
| CAQ | CAE | HAE | 120.3° | 119.9° |
| CAJ | CAF | CAQ | 118.9° | 120.1° |
| CAF | CAJ | CAU | 121.4° | 119.9° |
| CAJ | CAF | HAF | 120.6° | 119.9° |
| CAF | CAJ | HAJ | 119.3° | 120.1° |
| CAQ | CAF | HAF | 120.6° | 120.0° |
| CAK | CAG | CAT | 120.0° | 120.1° |
| CAG | CAK | CAV | 120.7° | 119.9° |
| CAK | CAG | HAG | 120.0° | 119.9° |
| CAG | CAK | HAK | 119.6° | 120.0° |
| CAG | CAT | CAH | 120.2° | 120.2° |
| CAG | CAT | OAP | 118.4° | 119.9° |
| CAT | CAG | HAG | 120.0° | 119.9° |
| CAL | CAH | CAT | 120.4° | 120.1° |
| CAH | CAL | CAV | 118.6° | 119.9° |
| CAL | CAH | HAH | 119.8° | 120.0° |
| CAH | CAL | HAL | 120.7° | 120.1° |
| CAH | CAT | OAP | 121.4° | 119.9° |
| CAT | CAH | HAH | 119.8° | 120.0° |
| CAI | CAU | CAJ | 119.5° | 119.7° |
| CAI | CAU | CAW | 117.4° | 120.1° |
| CAU | CAI | HAI | 120.3° | 120.1° |
| CAJ | CAU | CAW | 122.9° | 120.1° |
| CAU | CAJ | HAJ | 119.3° | 120.0° |
| CAK | CAV | CAL | 120.0° | 119.8° |
| CAK | CAV | CAX | 118.1° | 120.1° |
| CAV | CAK | HAK | 119.6° | 120.0° |
| CAL | CAV | CAX | 121.9° | 120.1° |
| CAV | CAL | HAL | 120.7° | 120.0° |
| NAO | CAW | CAU | 123.5° | 125.5° |
| NAO | CAW | CAX | 109.2° | 109.0° |
| CAW | NAO | HNAO | 126.3° | 124.9° |
| CAU | CAW | CAX | 127.3° | 125.5° |
| CAV | CAX | CAW | 125.9° | 126.9° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HNAB | NAB | HNAA | 109.5° | 120.0° |
| HNAC | NAC | HNAD | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAB | 179.8° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.0° |
| C2 | N1 | C6 | C5 | 1.3° | 0.1° |
| C2 | N1 | C6 | NAC | 179.8° | 180.0° |
| N1 | C2 | NAB | HNAB | 0.0° | 0.0° |
| N1 | C2 | NAB | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 1.2° | 0.1° |
| C6 | N1 | C2 | NAB | 179.1° | 179.9° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | NAC | 178.8° | 179.9° |
| N1 | C6 | C5 | CAX | 178.8° | 180.0° |
| N1 | C6 | NAC | HNAC | 0.0° | 0.0° |
| N1 | C6 | NAC | HNAD | 120.0° | 179.9° |
| C2 | N3 | C4 | C5 | 1.9° | 0.0° |
| C2 | N3 | C4 | NAO | 179.6° | 180.0° |
| N3 | C2 | NAB | HNAB | 179.8° | 180.0° |
| N3 | C2 | NAB | HNAA | 59.7° | 0.0° |
| NAB | C2 | N3 | C4 | 179.4° | 180.0° |
| C2 | NAB | HNAB | HNAA | 120.0° | 179.9° |
| N3 | C4 | C5 | NAO | 178.8° | 180.0° |
| N3 | C4 | C5 | C6 | 1.7° | 0.0° |
| N3 | C4 | C5 | CAX | 179.2° | 180.0° |
| N3 | C4 | NAO | CAW | 178.5° | 180.0° |
| N3 | C4 | NAO | HNAO | 1.5° | 0.0° |
| C4 | C5 | C6 | CAX | 178.7° | 180.0° |
| C4 | C5 | C6 | NAC | 178.7° | 180.0° |
| C5 | C4 | NAO | CAW | 0.2° | 0.0° |
| C4 | C5 | CAX | CAV | 179.5° | 180.0° |
| C4 | C5 | CAX | CAW | 0.8° | 0.0° |
| C5 | C4 | NAO | HNAO | 179.8° | 179.9° |
| NAO | C4 | C5 | C6 | 179.5° | 180.0° |
| NAO | C4 | C5 | CAX | 0.4° | 0.0° |
| C4 | NAO | CAW | HNAO | 180.0° | 179.9° |
| C4 | NAO | CAW | CAU | 177.6° | 180.0° |
| C4 | NAO | CAW | CAX | 0.7° | 0.0° |
| C6 | C5 | CAX | CAV | 0.7° | 0.1° |
| C6 | C5 | CAX | CAW | 179.6° | 180.0° |
| C5 | C6 | NAC | HNAC | 178.9° | 179.9° |
| C5 | C6 | NAC | HNAD | 61.1° | 0.0° |
| CAX | C5 | C6 | NAC | 0.0° | 0.0° |
| C5 | CAX | CAV | CAK | 126.6° | 65.0° |
| C5 | CAX | CAV | CAL | 52.2° | 115.1° |
| C5 | CAX | CAW | NAO | 0.9° | 0.0° |
| C5 | CAX | CAW | CAU | 177.3° | 180.0° |
| C5 | CAX | CAV | CAW | 179.6° | 179.9° |
| C6 | NAC | HNAC | HNAD | 120.0° | 179.9° |
| CAA | OAP | CAT | CAG | 36.7° | 180.0° |
| CAA | OAP | CAT | CAH | 143.4° | 0.1° |
| OAP | CAA | HAA | HAAA | 120.0° | 119.9° |
| OAP | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAP | CAA | HAAA | HAAB | 120.0° | 119.9° |
| FAD | CAQ | CAE | CAI | 177.4° | 179.9° |
| FAD | CAQ | CAE | CAF | 178.6° | 179.9° |
| FAD | CAQ | CAF | CAJ | 177.3° | 180.0° |
| FAD | CAQ | CAE | HAE | 2.6° | 0.2° |
| FAD | CAQ | CAF | HAF | 2.7° | 0.1° |
| CAI | CAE | CAQ | HAE | 180.0° | 179.8° |
| CAI | CAE | CAQ | CAF | 1.2° | 0.1° |
| CAE | CAI | CAU | HAI | 180.0° | 180.0° |
| CAE | CAI | CAU | CAJ | 3.3° | 0.0° |
| CAE | CAI | CAU | CAW | 178.1° | 180.0° |
| CAE | CAQ | CAF | CAJ | 1.3° | 0.1° |
| CAQ | CAE | CAI | CAU | 2.2° | 0.0° |
| CAE | CAQ | CAF | HAF | 178.6° | 180.0° |
| CAQ | CAE | CAI | HAI | 177.8° | 179.9° |
| CAJ | CAF | CAQ | HAF | 180.0° | 180.0° |
| CAF | CAJ | CAU | CAI | 3.5° | 0.0° |
| CAF | CAJ | CAU | HAJ | 180.0° | 179.9° |
| CAF | CAJ | CAU | CAW | 177.9° | 180.0° |
| CAQ | CAF | CAJ | CAU | 2.5° | 0.0° |
| CAF | CAQ | CAE | HAE | 178.8° | 179.7° |
| CAQ | CAF | CAJ | HAJ | 177.5° | 180.0° |
| CAK | CAG | CAT | HAG | 180.0° | 179.7° |
| CAK | CAG | CAT | CAH | 0.5° | 0.0° |
| CAG | CAK | CAV | HAK | 180.0° | 179.9° |
| CAG | CAK | CAV | CAL | 1.1° | 0.0° |
| CAK | CAG | CAT | OAP | 179.7° | 180.0° |
| CAG | CAK | CAV | CAX | 179.9° | 180.0° |
| CAG | CAT | CAH | CAL | 0.2° | 0.1° |
| CAG | CAT | CAH | OAP | 179.9° | 179.9° |
| CAT | CAG | CAK | CAV | 0.2° | 0.0° |
| CAG | CAT | CAH | HAH | 179.9° | 180.0° |
| CAT | CAG | CAK | HAK | 179.8° | 179.9° |
| CAL | CAH | CAT | HAH | 180.0° | 179.9° |
| CAH | CAL | CAV | CAK | 1.3° | 0.0° |
| CAH | CAL | CAV | HAL | 180.0° | 179.9° |
| CAL | CAH | CAT | OAP | 180.0° | 180.0° |
| CAH | CAL | CAV | CAX | 179.9° | 180.0° |
| CAT | CAH | CAL | CAV | 0.7° | 0.1° |
| CAH | CAT | CAG | HAG | 179.6° | 179.7° |
| CAT | CAH | CAL | HAL | 179.3° | 180.0° |
| CAI | CAU | CAJ | CAW | 174.4° | 180.0° |
| CAI | CAU | CAW | NAO | 34.8° | 45.0° |
| CAI | CAU | CAW | CAX | 143.2° | 135.0° |
| CAU | CAI | CAE | HAE | 177.8° | 179.7° |
| CAI | CAU | CAJ | HAJ | 176.5° | 179.9° |
| CAJ | CAU | CAW | NAO | 150.6° | 135.1° |
| CAJ | CAU | CAW | CAX | 31.4° | 45.0° |
| CAU | CAJ | CAF | HAF | 177.5° | 180.0° |
| CAJ | CAU | CAI | HAI | 176.7° | 180.0° |
| CAK | CAV | CAL | CAX | 178.7° | 180.0° |
| CAK | CAV | CAX | CAW | 53.0° | 115.0° |
| CAV | CAK | CAG | HAG | 179.8° | 179.7° |
| CAK | CAV | CAL | HAL | 178.7° | 180.0° |
| CAL | CAV | CAX | CAW | 128.2° | 65.0° |
| CAV | CAL | CAH | HAH | 179.3° | 180.0° |
| CAL | CAV | CAK | HAK | 178.9° | 179.9° |
| NAO | CAW | CAU | CAX | 178.0° | 180.0° |
| NAO | CAW | CAX | CAV | 179.3° | 180.0° |
| CAT | OAP | CAA | HAA | 180.0° | 59.9° |
| CAT | OAP | CAA | HAAA | 60.0° | 60.0° |
| CAT | OAP | CAA | HAAB | 60.0° | 180.0° |
| OAP | CAT | CAG | HAG | 0.3° | 0.2° |
| OAP | CAT | CAH | HAH | 0.0° | 0.1° |
| CAU | CAW | CAX | CAV | 2.4° | 0.1° |
| CAW | CAU | CAI | HAI | 1.9° | 0.0° |
| CAW | CAU | CAJ | HAJ | 2.1° | 0.1° |
| CAU | CAW | NAO | HNAO | 2.4° | 0.1° |
| CAX | CAV | CAK | HAK | 0.1° | 0.0° |
| CAX | CAV | CAL | HAL | 0.1° | 0.1° |
| CAX | CAW | NAO | HNAO | 179.3° | 179.9° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.1° |
| HAE | CAE | CAI | HAI | 2.2° | 0.3° |
| HAF | CAF | CAJ | HAJ | 2.5° | 0.0° |
| HAG | CAG | CAK | HAK | 0.2° | 0.3° |
| HAH | CAH | CAL | HAL | 0.8° | 0.1° |
