JUO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | NAB | sing | 1.39Å | 1.34Å | |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | NAK | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | CAN | sing | 1.47Å | 1.42Å | Aromatic |
| C6 | NAR | sing | 1.38Å | 1.40Å | |
| NAA | CAC | trip | 1.14Å | 1.14Å | |
| CAC | CAN | sing | 1.43Å | 1.44Å | |
| CAD | NAK | sing | 1.36Å | 1.33Å | Aromatic |
| CAD | CAN | doub | 1.36Å | 1.34Å | Aromatic |
| CAE | CAG | sing | 1.53Å | 1.50Å | |
| CAE | SAL | sing | 1.82Å | 1.82Å | |
| CAF | CAH | sing | 1.53Å | 1.51Å | |
| CAF | SAL | sing | 1.82Å | 1.84Å | |
| CAG | NAR | sing | 1.46Å | 1.48Å | |
| CAH | NAR | sing | 1.46Å | 1.46Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAA | sing | 0.97Å | 1.00Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAE | HAEA | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| NAK | HNAK | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.2° | 120.9° |
| N1 | C2 | N3 | 121.4° | 122.5° |
| N1 | C2 | NAB | 119.2° | 118.7° |
| N1 | C6 | C5 | 120.2° | 118.5° |
| N1 | C6 | NAR | 115.4° | 120.8° |
| N3 | C2 | NAB | 119.4° | 118.8° |
| C2 | N3 | C4 | 120.4° | 120.7° |
| C2 | NAB | HNAB | 109.5° | 120.0° |
| C2 | NAB | HNAA | 109.4° | 120.0° |
| N3 | C4 | C5 | 120.0° | 118.5° |
| N3 | C4 | NAK | 131.3° | 134.0° |
| C5 | C4 | NAK | 108.7° | 107.5° |
| C4 | C5 | C6 | 117.9° | 118.9° |
| C4 | C5 | CAN | 103.7° | 106.0° |
| C4 | NAK | CAD | 109.6° | 110.5° |
| C4 | NAK | HNAK | 125.2° | 124.7° |
| C6 | C5 | CAN | 138.4° | 135.0° |
| C5 | C6 | NAR | 124.5° | 120.7° |
| C5 | CAN | CAC | 127.5° | 126.8° |
| C5 | CAN | CAD | 108.7° | 106.3° |
| C6 | NAR | CAG | 119.2° | 111.0° |
| C6 | NAR | CAH | 121.0° | 111.0° |
| NAA | CAC | CAN | 179.1° | 179.9° |
| CAC | CAN | CAD | 123.8° | 126.9° |
| NAK | CAD | CAN | 109.3° | 109.7° |
| NAK | CAD | HAD | 125.4° | 125.2° |
| CAD | NAK | HNAK | 125.2° | 124.8° |
| CAN | CAD | HAD | 125.4° | 125.2° |
| CAG | CAE | SAL | 109.7° | 108.5° |
| CAE | CAG | NAR | 104.5° | 109.9° |
| CAG | CAE | HAE | 109.4° | 109.6° |
| CAG | CAE | HAEA | 109.4° | 109.7° |
| CAE | CAG | HAG | 110.7° | 109.4° |
| CAE | CAG | HAGA | 110.7° | 109.4° |
| CAE | SAL | CAF | 100.4° | 101.9° |
| SAL | CAE | HAE | 109.4° | 109.6° |
| SAL | CAE | HAEA | 109.4° | 109.7° |
| CAH | CAF | SAL | 113.4° | 108.5° |
| CAF | CAH | NAR | 110.0° | 109.9° |
| CAH | CAF | HAF | 108.5° | 109.7° |
| CAH | CAF | HAFA | 108.5° | 109.6° |
| CAF | CAH | HAH | 109.4° | 109.4° |
| CAF | CAH | HAHA | 109.3° | 109.4° |
| SAL | CAF | HAF | 108.5° | 109.7° |
| SAL | CAF | HAFA | 108.5° | 109.6° |
| CAG | NAR | CAH | 119.5° | 112.6° |
| NAR | CAG | HAG | 110.7° | 109.4° |
| NAR | CAG | HAGA | 110.7° | 109.4° |
| NAR | CAH | HAH | 109.3° | 109.4° |
| NAR | CAH | HAHA | 109.3° | 109.4° |
| HNAB | NAB | HNAA | 109.5° | 120.0° |
| HAE | CAE | HAEA | 109.4° | 109.8° |
| HAF | CAF | HAFA | 109.5° | 109.8° |
| HAG | CAG | HAGA | 109.5° | 109.3° |
| HAH | CAH | HAHA | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAB | 179.7° | 180.0° |
| N1 | C2 | N3 | C4 | 1.3° | 0.0° |
| C2 | N1 | C6 | C5 | 0.5° | 0.0° |
| C2 | N1 | C6 | NAR | 180.0° | 180.0° |
| N1 | C2 | NAB | HNAB | 0.0° | 0.0° |
| N1 | C2 | NAB | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.5° | 0.0° |
| C6 | N1 | C2 | NAB | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.8° | 0.0° |
| N1 | C6 | C5 | NAR | 179.4° | 180.0° |
| N1 | C6 | C5 | CAN | 178.9° | 180.0° |
| N1 | C6 | NAR | CAG | 41.2° | 63.0° |
| N1 | C6 | NAR | CAH | 132.8° | 63.0° |
| C2 | N3 | C4 | C5 | 0.9° | 0.0° |
| C2 | N3 | C4 | NAK | 179.3° | 179.9° |
| N3 | C2 | NAB | HNAB | 179.7° | 180.0° |
| N3 | C2 | NAB | HNAA | 60.3° | 0.0° |
| NAB | C2 | N3 | C4 | 179.1° | 180.0° |
| C2 | NAB | HNAB | HNAA | 120.0° | 180.0° |
| N3 | C4 | C5 | NAK | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | CAN | 179.7° | 180.0° |
| N3 | C4 | NAK | CAD | 179.8° | 180.0° |
| N3 | C4 | NAK | HNAK | 0.2° | 0.1° |
| C4 | C5 | C6 | CAN | 179.8° | 180.0° |
| C4 | C5 | C6 | NAR | 179.8° | 180.0° |
| C4 | C5 | CAN | CAC | 179.8° | 180.0° |
| C5 | C4 | NAK | CAD | 0.4° | 0.0° |
| C4 | C5 | CAN | CAD | 0.3° | 0.0° |
| C5 | C4 | NAK | HNAK | 179.6° | 180.0° |
| NAK | C4 | C5 | C6 | 179.7° | 180.0° |
| NAK | C4 | C5 | CAN | 0.4° | 0.0° |
| C4 | NAK | CAD | HNAK | 180.0° | 180.0° |
| C4 | NAK | CAD | CAN | 0.2° | 0.0° |
| C4 | NAK | CAD | HAD | 179.8° | 180.0° |
| C6 | C5 | CAN | CAC | 0.4° | 0.0° |
| C6 | C5 | CAN | CAD | 179.9° | 180.0° |
| C5 | C6 | NAR | CAG | 138.2° | 117.0° |
| C5 | C6 | NAR | CAH | 47.8° | 117.0° |
| CAN | C5 | C6 | NAR | 0.5° | 0.0° |
| C5 | CAN | CAC | NAA | 176.9° | 139.9° |
| C5 | CAN | CAC | CAD | 179.5° | 180.0° |
| C5 | CAN | CAD | NAK | 0.1° | 0.0° |
| C5 | CAN | CAD | HAD | 179.9° | 180.0° |
| C6 | NAR | CAG | CAE | 100.1° | 162.3° |
| C6 | NAR | CAH | CAF | 109.9° | 162.3° |
| C6 | NAR | CAG | CAH | 174.1° | 125.1° |
| C6 | NAR | CAG | HAG | 19.1° | 77.6° |
| C6 | NAR | CAG | HAGA | 140.7° | 42.1° |
| C6 | NAR | CAH | HAH | 130.0° | 42.2° |
| C6 | NAR | CAH | HAHA | 10.2° | 77.6° |
| NAA | CAC | CAN | CAD | 2.5° | 40.1° |
| CAC | CAN | CAD | NAK | 179.6° | 180.0° |
| CAC | CAN | CAD | HAD | 0.4° | 0.0° |
| NAK | CAD | CAN | HAD | 180.0° | 180.0° |
| CAN | CAD | NAK | HNAK | 179.8° | 180.0° |
| CAG | CAE | SAL | HAE | 120.0° | 119.6° |
| CAG | CAE | SAL | HAEA | 120.1° | 119.8° |
| CAG | CAE | SAL | CAF | 55.4° | 51.3° |
| CAE | CAG | NAR | HAG | 119.2° | 120.1° |
| CAE | CAG | NAR | HAGA | 119.2° | 120.2° |
| CAE | CAG | NAR | CAH | 73.9° | 72.7° |
| CAG | CAE | HAE | HAEA | 119.9° | 120.5° |
| CAE | CAG | HAG | HAGA | 122.3° | 119.8° |
| CAE | SAL | CAF | CAH | 45.6° | 51.3° |
| SAL | CAE | CAG | NAR | 66.9° | 62.0° |
| SAL | CAE | HAE | HAEA | 119.9° | 120.5° |
| CAE | SAL | CAF | HAF | 75.0° | 171.0° |
| CAE | SAL | CAF | HAFA | 166.2° | 68.4° |
| SAL | CAE | CAG | HAG | 173.9° | 58.1° |
| SAL | CAE | CAG | HAGA | 52.3° | 177.9° |
| CAH | CAF | SAL | HAF | 120.6° | 119.8° |
| CAH | CAF | SAL | HAFA | 120.6° | 119.7° |
| CAF | CAH | NAR | CAG | 64.1° | 72.7° |
| CAF | CAH | NAR | HAH | 120.1° | 120.1° |
| CAF | CAH | NAR | HAHA | 120.1° | 120.1° |
| CAH | CAF | HAF | HAFA | 118.2° | 120.5° |
| CAF | CAH | HAH | HAHA | 119.7° | 119.7° |
| SAL | CAF | CAH | NAR | 48.6° | 62.0° |
| CAF | SAL | CAE | HAE | 175.4° | 68.4° |
| CAF | SAL | CAE | HAEA | 64.6° | 171.0° |
| SAL | CAF | HAF | HAFA | 118.2° | 120.5° |
| SAL | CAF | CAH | HAH | 71.5° | 177.9° |
| SAL | CAF | CAH | HAHA | 168.7° | 58.2° |
| NAR | CAG | CAE | HAE | 173.1° | 57.7° |
| NAR | CAG | CAE | HAEA | 53.1° | 178.3° |
| NAR | CAG | HAG | HAGA | 122.3° | 119.8° |
| CAG | NAR | CAH | HAH | 56.0° | 167.2° |
| CAG | NAR | CAH | HAHA | 175.8° | 47.5° |
| NAR | CAH | CAF | HAF | 72.0° | 178.3° |
| NAR | CAH | CAF | HAFA | 169.2° | 57.7° |
| CAH | NAR | CAG | HAG | 166.8° | 47.4° |
| CAH | NAR | CAG | HAGA | 45.3° | 167.2° |
| NAR | CAH | HAH | HAHA | 119.7° | 119.8° |
| HAD | CAD | NAK | HNAK | 0.2° | 0.0° |
| HAE | CAE | CAG | HAG | 53.9° | 177.8° |
| HAE | CAE | CAG | HAGA | 67.7° | 62.5° |
| HAEA | CAE | CAG | HAG | 66.1° | 61.6° |
| HAEA | CAE | CAG | HAGA | 172.3° | 58.1° |
| HAF | CAF | CAH | HAH | 167.9° | 58.2° |
| HAF | CAF | CAH | HAHA | 48.1° | 61.6° |
| HAFA | CAF | CAH | HAH | 49.1° | 62.5° |
| HAFA | CAF | CAH | HAHA | 70.7° | 177.8° |
