4WU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAC | CAB | doub | 1.38Å | 1.40Å | Aromatic |
CAC | CAI | sing | 1.39Å | 1.41Å | Aromatic |
CAB | CAD | sing | 1.38Å | 1.40Å | Aromatic |
NAA | CAI | sing | 1.40Å | 1.34Å | |
CAI | CAK | doub | 1.39Å | 1.41Å | Aromatic |
CAD | CAJ | doub | 1.39Å | 1.40Å | Aromatic |
CAK | CAJ | sing | 1.38Å | 1.41Å | Aromatic |
CAK | CAG | sing | 1.51Å | 1.42Å | |
CAJ | CAF | sing | 1.51Å | 1.42Å | |
CAG | NAH | sing | 1.47Å | 1.48Å | |
CAF | CAE | sing | 1.53Å | 1.53Å | |
CAE | NAH | sing | 1.47Å | 1.47Å | |
CAF | H1 | sing | 1.09Å | 1.10Å | |
CAF | H2 | sing | 1.09Å | 1.10Å | |
CAE | H3 | sing | 1.09Å | 1.10Å | |
CAE | H4 | sing | 1.09Å | 1.10Å | |
NAH | H5 | sing | 1.01Å | 1.00Å | |
CAG | H7 | sing | 1.09Å | 1.10Å | |
CAG | H8 | sing | 1.09Å | 1.10Å | |
CAD | H9 | sing | 1.08Å | 1.08Å | |
CAB | H10 | sing | 1.08Å | 1.08Å | |
CAC | H11 | sing | 1.08Å | 1.08Å | |
NAA | H12 | sing | 0.97Å | 1.00Å | |
NAA | H13 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAB | CAC | CAI | 116.3° | 119.8° |
CAC | CAB | CAD | 122.0° | 119.8° |
CAC | CAB | H10 | 119.0° | 120.1° |
CAB | CAC | H11 | 121.8° | 120.0° |
CAC | CAI | NAA | 120.6° | 119.9° |
CAC | CAI | CAK | 123.1° | 120.2° |
CAI | CAC | H11 | 121.9° | 120.1° |
CAB | CAD | CAJ | 120.9° | 120.5° |
CAB | CAD | H9 | 119.6° | 119.7° |
CAD | CAB | H10 | 119.0° | 120.1° |
NAA | CAI | CAK | 116.3° | 119.9° |
CAI | NAA | H12 | 109.5° | 120.0° |
CAI | NAA | H13 | 109.5° | 120.0° |
CAI | CAK | CAJ | 118.7° | 119.7° |
CAI | CAK | CAG | 120.1° | 118.4° |
CAD | CAJ | CAK | 119.0° | 119.9° |
CAD | CAJ | CAF | 117.3° | 118.5° |
CAJ | CAD | H9 | 119.6° | 119.7° |
CAJ | CAK | CAG | 121.2° | 121.9° |
CAK | CAJ | CAF | 123.7° | 121.6° |
CAK | CAG | NAH | 113.4° | 110.5° |
CAK | CAG | H7 | 108.5° | 109.3° |
CAK | CAG | H8 | 108.5° | 109.2° |
CAJ | CAF | CAE | 113.2° | 109.9° |
CAJ | CAF | H1 | 108.5° | 109.4° |
CAJ | CAF | H2 | 108.5° | 109.3° |
CAG | NAH | CAE | 111.8° | 110.2° |
CAG | NAH | H5 | 108.9° | 111.0° |
NAH | CAG | H7 | 108.5° | 109.3° |
NAH | CAG | H8 | 108.5° | 109.2° |
CAF | CAE | NAH | 112.8° | 108.5° |
CAE | CAF | H1 | 108.5° | 109.4° |
CAE | CAF | H2 | 108.5° | 109.4° |
CAF | CAE | H3 | 108.6° | 109.7° |
CAF | CAE | H4 | 108.7° | 109.7° |
NAH | CAE | H3 | 108.6° | 109.6° |
NAH | CAE | H4 | 108.6° | 109.6° |
CAE | NAH | H5 | 108.9° | 111.0° |
H1 | CAF | H2 | 109.5° | 109.4° |
H3 | CAE | H4 | 109.5° | 109.7° |
H7 | CAG | H8 | 109.5° | 109.2° |
H12 | NAA | H13 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAB | CAC | CAI | H11 | 180.0° | 179.8° |
CAC | CAB | CAD | H10 | 180.0° | 179.9° |
CAB | CAC | CAI | NAA | 179.1° | 180.0° |
CAB | CAC | CAI | CAK | 1.5° | 0.2° |
CAC | CAB | CAD | CAJ | 0.1° | 0.1° |
CAC | CAB | CAD | H9 | 179.9° | 180.0° |
CAI | CAC | CAB | CAD | 0.7° | 0.2° |
CAC | CAI | NAA | CAK | 177.8° | 179.8° |
CAC | CAI | CAK | CAJ | 1.4° | 0.1° |
CAC | CAI | CAK | CAG | 179.5° | 179.9° |
CAI | CAC | CAB | H10 | 179.3° | 179.8° |
CAC | CAI | NAA | H12 | 180.0° | 0.0° |
CAC | CAI | NAA | H13 | 60.0° | 180.0° |
CAB | CAD | CAJ | H9 | 180.0° | 180.0° |
CAB | CAD | CAJ | CAK | 0.2° | 0.2° |
CAB | CAD | CAJ | CAF | 179.6° | 179.8° |
CAD | CAB | CAC | H11 | 179.3° | 180.0° |
NAA | CAI | CAK | CAJ | 179.1° | 179.7° |
NAA | CAI | CAK | CAG | 1.8° | 0.3° |
NAA | CAI | CAC | H11 | 0.9° | 0.2° |
CAI | NAA | H12 | H13 | 120.0° | 179.9° |
CAI | CAK | CAJ | CAD | 0.5° | 0.2° |
CAI | CAK | CAJ | CAG | 179.0° | 180.0° |
CAI | CAK | CAJ | CAF | 179.7° | 179.8° |
CAI | CAK | CAG | NAH | 160.2° | 162.7° |
CAI | CAK | CAG | H7 | 39.6° | 42.4° |
CAI | CAK | CAG | H8 | 79.2° | 77.0° |
CAK | CAI | CAC | H11 | 178.5° | 180.0° |
CAK | CAI | NAA | H12 | 2.2° | 179.8° |
CAK | CAI | NAA | H13 | 117.8° | 0.2° |
CAD | CAJ | CAK | CAF | 179.8° | 180.0° |
CAD | CAJ | CAK | CAG | 179.5° | 179.7° |
CAD | CAJ | CAF | CAE | 172.2° | 163.1° |
CAD | CAJ | CAF | H1 | 51.7° | 42.9° |
CAD | CAJ | CAF | H2 | 67.2° | 76.8° |
CAJ | CAD | CAB | H10 | 179.9° | 180.0° |
CAJ | CAK | CAG | NAH | 20.8° | 17.3° |
CAK | CAJ | CAF | CAE | 8.0° | 16.9° |
CAK | CAJ | CAF | H1 | 128.5° | 137.0° |
CAK | CAJ | CAF | H2 | 112.6° | 103.2° |
CAJ | CAK | CAG | H7 | 141.3° | 137.6° |
CAJ | CAK | CAG | H8 | 99.8° | 102.9° |
CAK | CAJ | CAD | H9 | 179.8° | 179.8° |
CAG | CAK | CAJ | CAF | 0.6° | 0.3° |
CAK | CAG | NAH | H7 | 120.6° | 120.4° |
CAK | CAG | NAH | H8 | 120.6° | 120.2° |
CAK | CAG | NAH | CAE | 48.3° | 52.3° |
CAK | CAG | NAH | H5 | 72.0° | 175.8° |
CAK | CAG | H7 | H8 | 118.2° | 119.5° |
CAJ | CAF | CAE | H1 | 120.5° | 120.2° |
CAJ | CAF | CAE | H2 | 120.6° | 120.0° |
CAJ | CAF | CAE | NAH | 35.6° | 50.5° |
CAJ | CAF | H1 | H2 | 118.3° | 119.7° |
CAJ | CAF | CAE | H3 | 84.9° | 170.2° |
CAJ | CAF | CAE | H4 | 156.1° | 69.3° |
CAF | CAJ | CAD | H9 | 0.4° | 0.2° |
CAG | NAH | CAE | CAF | 56.3° | 71.2° |
CAG | NAH | CAE | H5 | 120.3° | 123.4° |
CAG | NAH | CAE | H3 | 64.2° | 169.0° |
CAG | NAH | CAE | H4 | 176.8° | 48.5° |
NAH | CAG | H7 | H8 | 118.2° | 119.4° |
CAF | CAE | NAH | H3 | 120.5° | 119.7° |
CAF | CAE | NAH | H4 | 120.5° | 119.8° |
CAE | CAF | H1 | H2 | 118.3° | 119.8° |
CAF | CAE | H3 | H4 | 118.5° | 120.5° |
CAF | CAE | NAH | H5 | 64.0° | 165.3° |
NAH | CAE | CAF | H1 | 156.2° | 170.6° |
NAH | CAE | CAF | H2 | 85.0° | 69.6° |
NAH | CAE | H3 | H4 | 118.5° | 120.4° |
CAE | NAH | CAG | H7 | 168.9° | 172.7° |
CAE | NAH | CAG | H8 | 72.2° | 67.9° |
H1 | CAF | CAE | H3 | 35.7° | 69.7° |
H1 | CAF | CAE | H4 | 83.4° | 50.9° |
H2 | CAF | CAE | H3 | 154.5° | 50.1° |
H2 | CAF | CAE | H4 | 35.5° | 170.7° |
H3 | CAE | NAH | H5 | 175.5° | 45.6° |
H4 | CAE | NAH | H5 | 56.5° | 74.9° |
H5 | NAH | CAG | H7 | 48.6° | 63.9° |
H5 | NAH | CAG | H8 | 167.4° | 55.5° |
H9 | CAD | CAB | H10 | 0.1° | 0.0° |
H10 | CAB | CAC | H11 | 0.7° | 0.0° |