JUW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NAP | C2 | sing | 1.38Å | 1.35Å | |
C2 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
N1 | C6 | sing | 1.32Å | 1.41Å | Aromatic |
N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
CAB | CAA | doub | 1.37Å | 1.39Å | Aromatic |
CAB | CAC | sing | 1.39Å | 1.38Å | Aromatic |
CAA | CAF | sing | 1.39Å | 1.33Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
C4 | CAI | sing | 1.48Å | 1.35Å | |
CAC | CAD | doub | 1.38Å | 1.37Å | Aromatic |
CAF | CAI | sing | 1.47Å | 1.34Å | Aromatic |
CAF | CAE | doub | 1.40Å | 1.34Å | Aromatic |
CAI | CAH | doub | 1.36Å | 1.33Å | Aromatic |
CAD | CAE | sing | 1.39Å | 1.32Å | Aromatic |
CAE | NAG | sing | 1.38Å | 1.31Å | Aromatic |
CAH | NAG | sing | 1.36Å | 1.32Å | Aromatic |
NAG | CAQ | sing | 1.46Å | 1.47Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
CAQ | H3 | sing | 1.09Å | 1.10Å | |
CAQ | H4 | sing | 1.09Å | 1.10Å | |
CAQ | H5 | sing | 1.09Å | 1.10Å | |
CAH | H6 | sing | 1.08Å | 1.08Å | |
CAD | H7 | sing | 1.08Å | 1.08Å | |
CAC | H8 | sing | 1.08Å | 1.08Å | |
CAB | H9 | sing | 1.08Å | 1.08Å | |
CAA | H10 | sing | 1.08Å | 1.08Å | |
NAP | H11 | sing | 0.97Å | 1.00Å | |
NAP | H12 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
NAP | C2 | N1 | 120.1° | 119.1° |
NAP | C2 | N3 | 119.7° | 119.1° |
C2 | NAP | H11 | 109.5° | 120.0° |
C2 | NAP | H12 | 109.5° | 120.0° |
N1 | C2 | N3 | 120.1° | 121.7° |
C2 | N1 | C6 | 119.5° | 121.0° |
C2 | N3 | C4 | 123.0° | 120.6° |
N1 | C6 | C5 | 119.6° | 119.3° |
N1 | C6 | H2 | 120.2° | 120.4° |
N3 | C4 | C5 | 118.8° | 118.9° |
N3 | C4 | CAI | 122.4° | 120.5° |
CAA | CAB | CAC | 119.1° | 120.5° |
CAB | CAA | CAF | 120.6° | 119.8° |
CAA | CAB | H9 | 120.5° | 119.8° |
CAB | CAA | H10 | 119.7° | 120.1° |
CAB | CAC | CAD | 118.4° | 120.6° |
CAB | CAC | H8 | 120.8° | 119.7° |
CAC | CAB | H9 | 120.4° | 119.7° |
CAA | CAF | CAI | 135.1° | 134.0° |
CAA | CAF | CAE | 118.6° | 120.0° |
CAF | CAA | H10 | 119.7° | 120.1° |
C6 | C5 | C4 | 119.0° | 118.5° |
C6 | C5 | H1 | 120.5° | 120.8° |
C5 | C6 | H2 | 120.2° | 120.3° |
C5 | C4 | CAI | 118.7° | 120.6° |
C4 | C5 | H1 | 120.5° | 120.7° |
C4 | CAI | CAF | 129.7° | 126.7° |
C4 | CAI | CAH | 121.5° | 126.7° |
CAC | CAD | CAE | 119.3° | 119.8° |
CAC | CAD | H7 | 120.4° | 120.1° |
CAD | CAC | H8 | 120.8° | 119.7° |
CAI | CAF | CAE | 106.3° | 106.0° |
CAF | CAI | CAH | 108.7° | 106.6° |
CAF | CAE | CAD | 123.9° | 119.3° |
CAF | CAE | NAG | 108.6° | 107.4° |
CAI | CAH | NAG | 107.3° | 109.8° |
CAI | CAH | H6 | 126.3° | 125.1° |
CAD | CAE | NAG | 127.4° | 133.3° |
CAE | CAD | H7 | 120.3° | 120.1° |
CAE | NAG | CAH | 109.1° | 110.2° |
CAE | NAG | CAQ | 115.0° | 124.9° |
CAH | NAG | CAQ | 135.9° | 124.9° |
NAG | CAH | H6 | 126.4° | 125.1° |
NAG | CAQ | H3 | 109.5° | 109.4° |
NAG | CAQ | H4 | 109.4° | 109.5° |
NAG | CAQ | H5 | 109.5° | 109.5° |
H3 | CAQ | H4 | 109.4° | 109.4° |
H3 | CAQ | H5 | 109.5° | 109.5° |
H4 | CAQ | H5 | 109.5° | 109.5° |
H11 | NAP | H12 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NAP | C2 | N1 | N3 | 178.4° | 179.7° |
NAP | C2 | N1 | C6 | 178.2° | 179.9° |
NAP | C2 | N3 | C4 | 178.3° | 179.6° |
C2 | NAP | H11 | H12 | 120.0° | 179.9° |
N1 | C2 | N3 | C4 | 0.2° | 0.7° |
C2 | N1 | C6 | C5 | 0.4° | 0.1° |
C2 | N1 | C6 | H2 | 179.6° | 180.0° |
N1 | C2 | NAP | H11 | 0.0° | 0.0° |
N1 | C2 | NAP | H12 | 120.0° | 180.0° |
N3 | C2 | N1 | C6 | 0.3° | 0.4° |
C2 | N3 | C4 | C5 | 0.2° | 0.6° |
C2 | N3 | C4 | CAI | 177.6° | 179.7° |
N3 | C2 | NAP | H11 | 178.5° | 179.7° |
N3 | C2 | NAP | H12 | 58.4° | 0.2° |
N1 | C6 | C5 | H2 | 180.0° | 179.9° |
N1 | C6 | C5 | C4 | 0.4° | 0.1° |
N1 | C6 | C5 | H1 | 179.6° | 179.9° |
N3 | C4 | C5 | C6 | 0.3° | 0.3° |
N3 | C4 | C5 | CAI | 177.5° | 179.7° |
N3 | C4 | CAI | CAF | 1.7° | 0.3° |
N3 | C4 | CAI | CAH | 177.5° | 179.5° |
N3 | C4 | C5 | H1 | 179.7° | 179.7° |
CAA | CAB | CAC | H9 | 180.0° | 179.9° |
CAB | CAA | CAF | H10 | 180.0° | 179.9° |
CAA | CAB | CAC | CAD | 0.2° | 0.0° |
CAB | CAA | CAF | CAI | 179.0° | 179.8° |
CAB | CAA | CAF | CAE | 1.1° | 0.0° |
CAA | CAB | CAC | H8 | 179.8° | 180.0° |
CAC | CAB | CAA | CAF | 1.5° | 0.0° |
CAB | CAC | CAD | H8 | 180.0° | 180.0° |
CAB | CAC | CAD | CAE | 1.5° | 0.0° |
CAB | CAC | CAD | H7 | 178.5° | 180.0° |
CAC | CAB | CAA | H10 | 178.5° | 179.9° |
CAA | CAF | CAI | C4 | 4.7° | 0.0° |
CAA | CAF | CAI | CAE | 178.1° | 179.8° |
CAA | CAF | CAI | CAH | 179.0° | 179.8° |
CAA | CAF | CAE | CAD | 0.7° | 0.0° |
CAA | CAF | CAE | NAG | 178.9° | 180.0° |
CAF | CAA | CAB | H9 | 178.5° | 179.9° |
C6 | C5 | C4 | H1 | 180.0° | 180.0° |
C6 | C5 | C4 | CAI | 177.8° | 180.0° |
C5 | C4 | CAI | CAF | 175.6° | 180.0° |
C5 | C4 | CAI | CAH | 0.2° | 0.2° |
C4 | C5 | C6 | H2 | 179.6° | 180.0° |
C4 | CAI | CAF | CAH | 176.2° | 179.9° |
C4 | CAI | CAF | CAE | 177.2° | 179.8° |
C4 | CAI | CAH | NAG | 177.7° | 180.0° |
CAI | C4 | C5 | H1 | 2.2° | 0.0° |
C4 | CAI | CAH | H6 | 2.3° | 0.0° |
CAC | CAD | CAE | CAF | 2.1° | 0.0° |
CAC | CAD | CAE | H7 | 180.0° | 180.0° |
CAC | CAD | CAE | NAG | 179.9° | 180.0° |
CAD | CAC | CAB | H9 | 179.8° | 179.9° |
CAI | CAF | CAE | CAD | 177.7° | 179.9° |
CAI | CAF | CAE | NAG | 0.4° | 0.2° |
CAF | CAI | CAH | NAG | 1.1° | 0.1° |
CAF | CAI | CAH | H6 | 178.9° | 179.9° |
CAI | CAF | CAA | H10 | 1.0° | 0.1° |
CAE | CAF | CAI | CAH | 1.0° | 0.0° |
CAF | CAE | CAD | NAG | 177.8° | 180.0° |
CAF | CAE | NAG | CAH | 0.3° | 0.2° |
CAF | CAE | NAG | CAQ | 178.9° | 179.9° |
CAF | CAE | CAD | H7 | 178.0° | 180.0° |
CAE | CAF | CAA | H10 | 178.9° | 179.9° |
CAI | CAH | NAG | CAE | 0.9° | 0.2° |
CAI | CAH | NAG | H6 | 180.0° | 180.0° |
CAI | CAH | NAG | CAQ | 179.0° | 179.9° |
CAD | CAE | NAG | CAH | 178.3° | 179.8° |
CAD | CAE | NAG | CAQ | 3.1° | 0.1° |
CAE | CAD | CAC | H8 | 178.5° | 180.0° |
CAE | NAG | CAH | CAQ | 178.2° | 179.7° |
CAE | NAG | CAQ | H3 | 180.0° | 90.3° |
CAE | NAG | CAQ | H4 | 60.0° | 29.7° |
CAE | NAG | CAQ | H5 | 60.0° | 149.7° |
CAE | NAG | CAH | H6 | 179.1° | 179.8° |
NAG | CAE | CAD | H7 | 0.1° | 0.1° |
CAH | NAG | CAQ | H3 | 1.9° | 90.1° |
CAH | NAG | CAQ | H4 | 118.1° | 150.0° |
CAH | NAG | CAQ | H5 | 121.9° | 29.9° |
NAG | CAQ | H3 | H4 | 120.0° | 120.0° |
NAG | CAQ | H3 | H5 | 120.0° | 120.0° |
NAG | CAQ | H4 | H5 | 120.0° | 120.1° |
CAQ | NAG | CAH | H6 | 0.9° | 0.1° |
H1 | C5 | C6 | H2 | 0.4° | 0.0° |
H3 | CAQ | H4 | H5 | 120.0° | 120.0° |
H7 | CAD | CAC | H8 | 1.5° | 0.0° |
H8 | CAC | CAB | H9 | 0.2° | 0.0° |
H9 | CAB | CAA | H10 | 1.5° | 0.0° |