JU8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAA | doub | 1.37Å | 1.41Å | Aromatic |
| CAB | CAC | sing | 1.39Å | 1.39Å | Aromatic |
| CAA | CAF | sing | 1.39Å | 1.35Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.44Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| CAC | CAD | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.41Å | Aromatic |
| CAF | CAI | sing | 1.47Å | 1.39Å | Aromatic |
| CAF | CAE | doub | 1.41Å | 1.38Å | Aromatic |
| C5 | CAI | sing | 1.48Å | 1.39Å | |
| C5 | C4 | doub | 1.41Å | 1.45Å | Aromatic |
| CAD | CAE | sing | 1.39Å | 1.36Å | Aromatic |
| CAI | CAH | doub | 1.36Å | 1.36Å | Aromatic |
| CAE | NAG | sing | 1.38Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.37Å | Aromatic |
| C4 | NAQ | sing | 1.39Å | 1.35Å | |
| CAH | NAG | sing | 1.37Å | 1.33Å | Aromatic |
| NAG | CAP | sing | 1.46Å | 1.47Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| CAP | H2 | sing | 1.09Å | 1.10Å | |
| CAP | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAD | H6 | sing | 1.08Å | 1.08Å | |
| CAC | H7 | sing | 1.08Å | 1.08Å | |
| CAB | H8 | sing | 1.08Å | 1.08Å | |
| CAA | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| NAQ | H11 | sing | 0.97Å | 1.00Å | |
| NAQ | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAB | CAC | 121.6° | 120.5° |
| CAB | CAA | CAF | 120.0° | 119.8° |
| CAA | CAB | H8 | 119.2° | 119.7° |
| CAB | CAA | H9 | 120.0° | 120.1° |
| CAB | CAC | CAD | 117.5° | 120.7° |
| CAB | CAC | H7 | 121.2° | 119.7° |
| CAC | CAB | H8 | 119.2° | 119.8° |
| CAA | CAF | CAI | 135.5° | 134.0° |
| CAA | CAF | CAE | 116.9° | 120.0° |
| CAF | CAA | H9 | 120.0° | 120.1° |
| C6 | N1 | C2 | 119.8° | 121.2° |
| N1 | C6 | C5 | 123.6° | 119.0° |
| N1 | C6 | H1 | 118.2° | 120.5° |
| N1 | C2 | N3 | 117.2° | 122.1° |
| N1 | C2 | H10 | 121.4° | 118.9° |
| C6 | C5 | CAI | 123.1° | 120.9° |
| C6 | C5 | C4 | 113.1° | 118.1° |
| C5 | C6 | H1 | 118.2° | 120.5° |
| CAC | CAD | CAE | 118.6° | 119.8° |
| CAC | CAD | H6 | 120.7° | 120.1° |
| CAD | CAC | H7 | 121.2° | 119.7° |
| C2 | N3 | C4 | 122.8° | 120.8° |
| N3 | C2 | H10 | 121.4° | 118.9° |
| CAI | CAF | CAE | 107.6° | 106.0° |
| CAF | CAI | C5 | 131.7° | 126.7° |
| CAF | CAI | CAH | 106.4° | 106.7° |
| CAF | CAE | CAD | 125.3° | 119.3° |
| CAF | CAE | NAG | 106.9° | 107.5° |
| CAI | C5 | C4 | 123.8° | 121.0° |
| C5 | CAI | CAH | 121.9° | 126.7° |
| C5 | C4 | N3 | 123.4° | 118.8° |
| C5 | C4 | NAQ | 119.6° | 120.6° |
| CAD | CAE | NAG | 127.8° | 133.3° |
| CAE | CAD | H6 | 120.7° | 120.1° |
| CAI | CAH | NAG | 109.1° | 109.8° |
| CAI | CAH | H5 | 125.4° | 125.1° |
| CAE | NAG | CAH | 110.0° | 110.1° |
| CAE | NAG | CAP | 128.4° | 125.0° |
| N3 | C4 | NAQ | 117.0° | 120.6° |
| C4 | NAQ | H11 | 109.5° | 119.9° |
| C4 | NAQ | H12 | 109.5° | 120.0° |
| CAH | NAG | CAP | 121.6° | 124.9° |
| NAG | CAH | H5 | 125.5° | 125.2° |
| NAG | CAP | H2 | 109.5° | 109.5° |
| NAG | CAP | H3 | 109.5° | 109.5° |
| NAG | CAP | H4 | 109.4° | 109.5° |
| H2 | CAP | H3 | 109.5° | 109.4° |
| H2 | CAP | H4 | 109.5° | 109.5° |
| H3 | CAP | H4 | 109.5° | 109.4° |
| H11 | NAQ | H12 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAB | CAC | H8 | 180.0° | 180.0° |
| CAB | CAA | CAF | H9 | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 0.1° | 0.0° |
| CAB | CAA | CAF | CAI | 179.9° | 179.7° |
| CAB | CAA | CAF | CAE | 0.4° | 0.0° |
| CAA | CAB | CAC | H7 | 179.9° | 180.0° |
| CAC | CAB | CAA | CAF | 0.0° | 0.0° |
| CAB | CAC | CAD | H7 | 180.0° | 180.0° |
| CAB | CAC | CAD | CAE | 0.2° | 0.0° |
| CAB | CAC | CAD | H6 | 179.8° | 180.0° |
| CAC | CAB | CAA | H9 | 180.0° | 180.0° |
| CAA | CAF | CAI | CAE | 179.8° | 179.7° |
| CAA | CAF | CAI | C5 | 0.1° | 0.1° |
| CAA | CAF | CAE | CAD | 0.7° | 0.0° |
| CAA | CAF | CAI | CAH | 179.6° | 179.8° |
| CAA | CAF | CAE | NAG | 179.6° | 179.9° |
| CAF | CAA | CAB | H8 | 180.0° | 180.0° |
| N1 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.2° |
| N1 | C6 | C5 | CAI | 179.7° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | N1 | C2 | H10 | 179.8° | 180.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| N1 | C2 | N3 | H10 | 180.0° | 179.8° |
| N1 | C2 | N3 | C4 | 0.5° | 0.5° |
| C2 | N1 | C6 | H1 | 180.0° | 180.0° |
| C6 | C5 | CAI | CAF | 0.7° | 115.0° |
| C6 | C5 | CAI | C4 | 179.6° | 180.0° |
| C6 | C5 | CAI | CAH | 179.0° | 64.8° |
| C6 | C5 | C4 | N3 | 0.4° | 0.2° |
| C6 | C5 | C4 | NAQ | 179.3° | 180.0° |
| CAC | CAD | CAE | CAF | 0.6° | 0.0° |
| CAC | CAD | CAE | H6 | 180.0° | 180.0° |
| CAC | CAD | CAE | NAG | 179.8° | 179.9° |
| CAD | CAC | CAB | H8 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.6° | 0.5° |
| C2 | N3 | C4 | NAQ | 179.1° | 179.8° |
| CAF | CAI | C5 | CAH | 179.7° | 179.9° |
| CAF | CAI | C5 | C4 | 179.8° | 64.9° |
| CAI | CAF | CAE | CAD | 179.5° | 179.8° |
| CAI | CAF | CAE | NAG | 0.2° | 0.2° |
| CAF | CAI | CAH | NAG | 0.0° | 0.1° |
| CAF | CAI | CAH | H5 | 179.9° | 179.9° |
| CAI | CAF | CAA | H9 | 0.1° | 0.3° |
| CAE | CAF | CAI | C5 | 179.9° | 179.8° |
| CAF | CAE | CAD | NAG | 179.6° | 179.9° |
| CAE | CAF | CAI | CAH | 0.1° | 0.0° |
| CAF | CAE | NAG | CAH | 0.2° | 0.2° |
| CAF | CAE | NAG | CAP | 179.9° | 180.0° |
| CAF | CAE | CAD | H6 | 179.4° | 180.0° |
| CAE | CAF | CAA | H9 | 179.6° | 179.9° |
| CAI | C5 | C4 | N3 | 180.0° | 179.8° |
| CAI | C5 | C4 | NAQ | 0.3° | 0.0° |
| C5 | CAI | CAH | NAG | 179.8° | 180.0° |
| CAI | C5 | C6 | H1 | 0.3° | 0.0° |
| C5 | CAI | CAH | H5 | 0.2° | 0.0° |
| C4 | C5 | CAI | CAH | 0.6° | 115.2° |
| C5 | C4 | N3 | NAQ | 179.7° | 179.8° |
| C4 | C5 | C6 | H1 | 179.9° | 180.0° |
| C5 | C4 | NAQ | H11 | 179.7° | 0.1° |
| C5 | C4 | NAQ | H12 | 59.7° | 180.0° |
| CAD | CAE | NAG | CAH | 179.5° | 179.7° |
| CAD | CAE | NAG | CAP | 0.2° | 0.1° |
| CAE | CAD | CAC | H7 | 179.8° | 180.0° |
| CAI | CAH | NAG | CAE | 0.1° | 0.2° |
| CAI | CAH | NAG | H5 | 180.0° | 180.0° |
| CAI | CAH | NAG | CAP | 179.8° | 180.0° |
| CAE | NAG | CAH | CAP | 179.8° | 179.8° |
| CAE | NAG | CAP | H2 | 180.0° | 90.2° |
| CAE | NAG | CAP | H3 | 60.0° | 29.8° |
| CAE | NAG | CAP | H4 | 60.0° | 149.7° |
| CAE | NAG | CAH | H5 | 179.9° | 179.7° |
| NAG | CAE | CAD | H6 | 0.2° | 0.1° |
| C4 | N3 | C2 | H10 | 179.5° | 179.7° |
| N3 | C4 | NAQ | H11 | 0.0° | 179.7° |
| N3 | C4 | NAQ | H12 | 120.0° | 0.2° |
| C4 | NAQ | H11 | H12 | 120.0° | 179.9° |
| CAH | NAG | CAP | H2 | 0.3° | 90.0° |
| CAH | NAG | CAP | H3 | 120.3° | 150.0° |
| CAH | NAG | CAP | H4 | 119.7° | 30.0° |
| NAG | CAP | H2 | H3 | 120.0° | 120.0° |
| NAG | CAP | H2 | H4 | 120.0° | 120.1° |
| NAG | CAP | H3 | H4 | 120.0° | 120.0° |
| CAP | NAG | CAH | H5 | 0.2° | 0.1° |
| H2 | CAP | H3 | H4 | 120.0° | 120.0° |
| H6 | CAD | CAC | H7 | 0.2° | 0.0° |
| H7 | CAC | CAB | H8 | 0.1° | 0.0° |
| H8 | CAB | CAA | H9 | 0.0° | 0.1° |
