UIH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | NAA | sing | 1.38Å | 1.42Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | NAO | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | CAV | sing | 1.47Å | 1.35Å | Aromatic |
| C6 | NAB | sing | 1.38Å | 1.45Å | |
| BR | CAP | sing | 1.89Å | 1.95Å | |
| CAD | CAE | doub | 1.38Å | 1.37Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.37Å | Aromatic |
| CAE | CAI | sing | 1.38Å | 1.38Å | Aromatic |
| CAF | CAJ | doub | 1.38Å | 1.37Å | Aromatic |
| CAG | CAK | doub | 1.38Å | 1.38Å | Aromatic |
| CAG | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAL | sing | 1.38Å | 1.37Å | Aromatic |
| CAH | CAP | doub | 1.38Å | 1.38Å | Aromatic |
| CAI | CAT | doub | 1.39Å | 1.37Å | Aromatic |
| CAJ | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | CAS | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | CAS | doub | 1.40Å | 1.39Å | Aromatic |
| NAO | CAU | sing | 1.38Å | 1.38Å | Aromatic |
| CAS | CAU | sing | 1.48Å | 1.47Å | |
| CAT | CAV | sing | 1.48Å | 1.51Å | |
| CAU | CAV | doub | 1.38Å | 1.38Å | Aromatic |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAC | sing | 0.97Å | 1.00Å | |
| NAB | HNAD | sing | 0.97Å | 1.00Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| 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 | 121.4° | 120.9° |
| N1 | C2 | N3 | 119.7° | 122.5° |
| N1 | C2 | NAA | 121.2° | 118.7° |
| N1 | C6 | C5 | 119.9° | 118.5° |
| N1 | C6 | NAB | 117.8° | 120.8° |
| N3 | C2 | NAA | 119.1° | 118.8° |
| C2 | N3 | C4 | 118.1° | 120.7° |
| C2 | NAA | HNAA | 109.5° | 120.0° |
| C2 | NAA | HNAB | 109.5° | 120.0° |
| N3 | C4 | C5 | 124.4° | 118.5° |
| N3 | C4 | NAO | 124.7° | 133.6° |
| C5 | C4 | NAO | 110.9° | 107.9° |
| C4 | C5 | C6 | 116.4° | 118.8° |
| C4 | C5 | CAV | 106.6° | 106.5° |
| C4 | NAO | CAU | 104.6° | 110.3° |
| C4 | NAO | HNAO | 127.7° | 124.9° |
| C6 | C5 | CAV | 137.0° | 134.7° |
| C5 | C6 | NAB | 122.4° | 120.8° |
| C5 | CAV | CAT | 125.5° | 126.8° |
| C5 | CAV | CAU | 108.1° | 106.4° |
| C6 | NAB | HNAC | 109.5° | 120.0° |
| C6 | NAB | HNAD | 109.4° | 120.0° |
| BR | CAP | CAG | 119.6° | 119.8° |
| BR | CAP | CAH | 119.9° | 119.9° |
| CAE | CAD | CAF | 120.2° | 120.3° |
| CAD | CAE | CAI | 119.8° | 120.1° |
| CAE | CAD | HAD | 119.8° | 119.8° |
| CAD | CAE | HAE | 120.1° | 119.9° |
| CAD | CAF | CAJ | 119.8° | 120.2° |
| CAF | CAD | HAD | 119.9° | 119.9° |
| CAD | CAF | HAF | 120.1° | 119.9° |
| CAE | CAI | CAT | 121.0° | 119.9° |
| CAI | CAE | HAE | 120.1° | 120.0° |
| CAE | CAI | HAI | 119.5° | 120.0° |
| CAF | CAJ | CAT | 120.8° | 119.8° |
| CAJ | CAF | HAF | 120.1° | 119.9° |
| CAF | CAJ | HAJ | 119.6° | 120.1° |
| CAK | CAG | CAP | 119.6° | 120.1° |
| CAG | CAK | CAS | 120.3° | 119.9° |
| CAK | CAG | HAG | 120.2° | 120.0° |
| CAG | CAK | HAK | 119.8° | 120.0° |
| CAG | CAP | CAH | 120.5° | 120.3° |
| CAP | CAG | HAG | 120.2° | 119.9° |
| CAL | CAH | CAP | 119.4° | 120.1° |
| CAH | CAL | CAS | 121.0° | 119.8° |
| CAL | CAH | HAH | 120.3° | 119.9° |
| CAH | CAL | HAL | 119.5° | 120.1° |
| CAP | CAH | HAH | 120.3° | 119.9° |
| CAI | CAT | CAJ | 118.4° | 119.8° |
| CAI | CAT | CAV | 119.1° | 120.1° |
| CAT | CAI | HAI | 119.5° | 120.1° |
| CAJ | CAT | CAV | 122.5° | 120.1° |
| CAT | CAJ | HAJ | 119.6° | 120.1° |
| CAK | CAS | CAL | 118.9° | 119.7° |
| CAK | CAS | CAU | 116.7° | 120.2° |
| CAS | CAK | HAK | 119.9° | 120.1° |
| CAL | CAS | CAU | 123.1° | 120.1° |
| CAS | CAL | HAL | 119.5° | 120.1° |
| NAO | CAU | CAS | 120.4° | 125.5° |
| NAO | CAU | CAV | 109.5° | 109.0° |
| CAU | NAO | HNAO | 127.7° | 124.8° |
| CAS | CAU | CAV | 128.7° | 125.5° |
| CAT | CAV | CAU | 126.3° | 126.8° |
| HNAA | NAA | HNAB | 109.4° | 120.0° |
| HNAC | NAB | HNAD | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAA | 178.6° | 180.0° |
| N1 | C2 | N3 | C4 | 2.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.5° | 0.0° |
| C2 | N1 | C6 | NAB | 179.4° | 180.0° |
| N1 | C2 | NAA | HNAA | 0.0° | 0.0° |
| N1 | C2 | NAA | HNAB | 120.0° | 179.9° |
| C6 | N1 | C2 | N3 | 1.1° | 0.0° |
| C6 | N1 | C2 | NAA | 179.7° | 180.0° |
| N1 | C6 | C5 | C4 | 1.0° | 0.0° |
| N1 | C6 | C5 | NAB | 178.8° | 180.0° |
| N1 | C6 | C5 | CAV | 178.7° | 180.0° |
| N1 | C6 | NAB | HNAC | 0.0° | 0.0° |
| N1 | C6 | NAB | HNAD | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 1.6° | 0.0° |
| C2 | N3 | C4 | NAO | 177.3° | 180.0° |
| N3 | C2 | NAA | HNAA | 178.6° | 180.0° |
| N3 | C2 | NAA | HNAB | 58.6° | 0.1° |
| NAA | C2 | N3 | C4 | 179.3° | 180.0° |
| C2 | NAA | HNAA | HNAB | 120.0° | 180.0° |
| N3 | C4 | C5 | NAO | 179.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.0° |
| N3 | C4 | C5 | CAV | 179.8° | 180.0° |
| N3 | C4 | NAO | CAU | 176.8° | 180.0° |
| N3 | C4 | NAO | HNAO | 3.2° | 0.1° |
| C4 | C5 | C6 | CAV | 179.7° | 179.9° |
| C4 | C5 | C6 | NAB | 179.9° | 180.0° |
| C5 | C4 | NAO | CAU | 4.2° | 0.0° |
| C4 | C5 | CAV | CAT | 179.9° | 180.0° |
| C4 | C5 | CAV | CAU | 3.0° | 0.0° |
| C5 | C4 | NAO | HNAO | 175.8° | 179.9° |
| NAO | C4 | C5 | C6 | 179.0° | 180.0° |
| NAO | C4 | C5 | CAV | 0.8° | 0.0° |
| C4 | NAO | CAU | HNAO | 180.0° | 179.9° |
| C4 | NAO | CAU | CAS | 174.0° | 180.0° |
| C4 | NAO | CAU | CAV | 6.0° | 0.0° |
| C6 | C5 | CAV | CAT | 0.4° | 0.0° |
| C6 | C5 | CAV | CAU | 177.3° | 180.0° |
| C5 | C6 | NAB | HNAC | 178.8° | 179.9° |
| C5 | C6 | NAB | HNAD | 58.9° | 0.0° |
| CAV | C5 | C6 | NAB | 0.2° | 0.1° |
| C5 | CAV | CAT | CAI | 119.8° | 65.0° |
| C5 | CAV | CAT | CAJ | 60.0° | 115.0° |
| C5 | CAV | CAU | NAO | 5.7° | 0.0° |
| C5 | CAV | CAU | CAS | 172.4° | 179.9° |
| C5 | CAV | CAT | CAU | 176.3° | 180.0° |
| C6 | NAB | HNAC | HNAD | 120.0° | 179.9° |
| BR | CAP | CAG | CAK | 179.1° | 180.0° |
| BR | CAP | CAG | CAH | 179.1° | 179.9° |
| BR | CAP | CAH | CAL | 179.4° | 180.0° |
| BR | CAP | CAG | HAG | 0.9° | 0.3° |
| BR | CAP | CAH | HAH | 0.7° | 0.1° |
| CAE | CAD | CAF | HAD | 180.0° | 179.8° |
| CAD | CAE | CAI | HAE | 180.0° | 180.0° |
| CAE | CAD | CAF | CAJ | 0.4° | 0.0° |
| CAD | CAE | CAI | CAT | 1.1° | 0.0° |
| CAE | CAD | CAF | HAF | 179.6° | 180.0° |
| CAD | CAE | CAI | HAI | 178.9° | 180.0° |
| CAF | CAD | CAE | CAI | 0.4° | 0.0° |
| CAD | CAF | CAJ | HAF | 180.0° | 180.0° |
| CAD | CAF | CAJ | CAT | 0.6° | 0.0° |
| CAF | CAD | CAE | HAE | 179.6° | 180.0° |
| CAD | CAF | CAJ | HAJ | 179.3° | 180.0° |
| CAE | CAI | CAT | HAI | 180.0° | 180.0° |
| CAE | CAI | CAT | CAJ | 0.9° | 0.0° |
| CAE | CAI | CAT | CAV | 179.3° | 180.0° |
| CAI | CAE | CAD | HAD | 179.6° | 179.8° |
| CAF | CAJ | CAT | CAI | 0.0° | 0.0° |
| CAF | CAJ | CAT | HAJ | 180.0° | 179.9° |
| CAF | CAJ | CAT | CAV | 179.8° | 180.0° |
| CAJ | CAF | CAD | HAD | 179.5° | 179.8° |
| CAK | CAG | CAP | HAG | 180.0° | 179.7° |
| CAK | CAG | CAP | CAH | 0.0° | 0.1° |
| CAG | CAK | CAS | HAK | 180.0° | 180.0° |
| CAG | CAK | CAS | CAL | 5.7° | 0.0° |
| CAG | CAK | CAS | CAU | 173.1° | 180.0° |
| CAG | CAP | CAH | CAL | 0.2° | 0.1° |
| CAP | CAG | CAK | CAS | 3.0° | 0.0° |
| CAG | CAP | CAH | HAH | 179.8° | 180.0° |
| CAP | CAG | CAK | HAK | 177.0° | 180.0° |
| CAL | CAH | CAP | HAH | 180.0° | 179.9° |
| CAH | CAL | CAS | CAK | 5.5° | 0.0° |
| CAH | CAL | CAS | HAL | 180.0° | 180.0° |
| CAH | CAL | CAS | CAU | 172.1° | 180.0° |
| CAP | CAH | CAL | CAS | 2.6° | 0.1° |
| CAH | CAP | CAG | HAG | 180.0° | 179.8° |
| CAP | CAH | CAL | HAL | 177.4° | 180.0° |
| CAI | CAT | CAJ | CAV | 179.8° | 180.0° |
| CAI | CAT | CAV | CAU | 63.9° | 115.0° |
| CAT | CAI | CAE | HAE | 178.9° | 180.0° |
| CAI | CAT | CAJ | HAJ | 180.0° | 180.0° |
| CAJ | CAT | CAV | CAU | 116.3° | 65.0° |
| CAT | CAJ | CAF | HAF | 179.3° | 180.0° |
| CAJ | CAT | CAI | HAI | 179.2° | 180.0° |
| CAK | CAS | CAL | CAU | 166.6° | 180.0° |
| CAK | CAS | CAU | NAO | 0.1° | 44.9° |
| CAK | CAS | CAU | CAV | 165.5° | 135.0° |
| CAS | CAK | CAG | HAG | 176.9° | 179.7° |
| CAK | CAS | CAL | HAL | 174.5° | 180.0° |
| CAL | CAS | CAU | NAO | 166.8° | 135.1° |
| CAL | CAS | CAU | CAV | 1.4° | 45.0° |
| CAS | CAL | CAH | HAH | 177.4° | 180.0° |
| CAL | CAS | CAK | HAK | 174.3° | 180.0° |
| NAO | CAU | CAS | CAV | 165.4° | 179.9° |
| NAO | CAU | CAV | CAT | 177.4° | 180.0° |
| CAS | CAU | CAV | CAT | 10.7° | 0.1° |
| CAU | CAS | CAK | HAK | 6.9° | 0.0° |
| CAU | CAS | CAL | HAL | 7.9° | 0.0° |
| CAS | CAU | NAO | HNAO | 6.0° | 0.1° |
| CAV | CAT | CAI | HAI | 0.7° | 0.0° |
| CAV | CAT | CAJ | HAJ | 0.2° | 0.1° |
| CAV | CAU | NAO | HNAO | 174.0° | 179.9° |
| HAD | CAD | CAE | HAE | 0.4° | 0.3° |
| HAD | CAD | CAF | HAF | 0.5° | 0.2° |
| HAE | CAE | CAI | HAI | 1.0° | 0.0° |
| HAF | CAF | CAJ | HAJ | 0.7° | 0.0° |
| HAG | CAG | CAK | HAK | 3.0° | 0.3° |
| HAH | CAH | CAL | HAL | 2.6° | 0.0° |
