1DQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
FAB | CAI | sing | 1.40Å | 1.33Å | |
NAF | CAD | sing | 1.35Å | 1.34Å | Aromatic |
NAF | CAH | sing | 1.37Å | 1.32Å | Aromatic |
CAD | NAG | doub | 1.30Å | 1.34Å | Aromatic |
CAH | CAI | sing | 1.51Å | 1.53Å | |
CAH | CAE | doub | 1.35Å | 1.34Å | Aromatic |
CAI | FAC | sing | 1.40Å | 1.32Å | |
CAI | FAA | sing | 1.40Å | 1.34Å | |
NAG | CAE | sing | 1.34Å | 1.32Å | Aromatic |
CAE | H1 | sing | 1.08Å | 1.08Å | |
CAD | H3 | sing | 1.08Å | 1.08Å | |
NAF | H4 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
FAB | CAI | CAH | 108.1° | 109.5° |
FAB | CAI | FAC | 107.3° | 109.5° |
FAB | CAI | FAA | 109.0° | 109.4° |
CAD | NAF | CAH | 107.1° | 107.2° |
NAF | CAD | NAG | 108.2° | 108.7° |
NAF | CAD | H3 | 125.9° | 125.6° |
CAD | NAF | H4 | 126.4° | 126.4° |
NAF | CAH | CAI | 122.9° | 126.6° |
NAF | CAH | CAE | 109.4° | 106.8° |
CAH | NAF | H4 | 126.5° | 126.4° |
CAD | NAG | CAE | 108.1° | 109.2° |
NAG | CAD | H3 | 125.9° | 125.7° |
CAI | CAH | CAE | 127.7° | 126.6° |
CAH | CAI | FAC | 110.7° | 109.5° |
CAH | CAI | FAA | 113.0° | 109.5° |
CAH | CAE | NAG | 107.2° | 108.1° |
CAH | CAE | H1 | 126.4° | 125.9° |
FAC | CAI | FAA | 108.5° | 109.5° |
NAG | CAE | H1 | 126.4° | 126.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
FAB | CAI | CAH | NAF | 56.9° | 150.3° |
FAB | CAI | CAH | FAC | 117.3° | 120.0° |
FAB | CAI | CAH | FAA | 120.7° | 120.0° |
FAB | CAI | CAH | CAE | 123.1° | 30.1° |
FAB | CAI | FAC | FAA | 117.6° | 120.0° |
CAD | NAF | CAH | H4 | 180.0° | 179.7° |
NAF | CAD | NAG | H3 | 180.0° | 179.9° |
CAD | NAF | CAH | CAI | 179.7° | 179.9° |
CAD | NAF | CAH | CAE | 0.3° | 0.3° |
NAF | CAD | NAG | CAE | 0.3° | 0.2° |
CAH | NAF | CAD | NAG | 0.0° | 0.3° |
NAF | CAH | CAI | CAE | 180.0° | 179.7° |
NAF | CAH | CAI | FAC | 60.3° | 89.7° |
NAF | CAH | CAI | FAA | 177.6° | 30.3° |
NAF | CAH | CAE | NAG | 0.5° | 0.2° |
NAF | CAH | CAE | H1 | 179.4° | 179.8° |
CAH | NAF | CAD | H3 | 180.0° | 179.8° |
CAD | NAG | CAE | CAH | 0.5° | 0.0° |
CAD | NAG | CAE | H1 | 179.4° | 180.0° |
NAG | CAD | NAF | H4 | 180.0° | 180.0° |
CAH | CAI | FAC | FAA | 124.6° | 120.0° |
CAI | CAH | CAE | NAG | 179.5° | 180.0° |
CAI | CAH | CAE | H1 | 0.6° | 0.0° |
CAI | CAH | NAF | H4 | 0.3° | 0.2° |
CAE | CAH | CAI | FAC | 119.6° | 90.0° |
CAE | CAH | CAI | FAA | 2.4° | 150.0° |
CAH | CAE | NAG | H1 | 180.0° | 180.0° |
CAE | CAH | NAF | H4 | 179.7° | 180.0° |
CAE | NAG | CAD | H3 | 179.6° | 179.9° |
H3 | CAD | NAF | H4 | 0.0° | 0.1° |