3KH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAC | doub | 1.36Å | 1.40Å | Aromatic |
| CAD | CAE | sing | 1.40Å | 1.34Å | Aromatic |
| CAC | CAB | sing | 1.40Å | 1.40Å | Aromatic |
| NAG | CAE | sing | 1.35Å | 1.33Å | Aromatic |
| NAG | NAI | doub | 1.29Å | 1.24Å | Aromatic |
| CAE | CAF | doub | 1.41Å | 1.33Å | Aromatic |
| CAB | CAJ | sing | 1.48Å | 1.35Å | |
| CAB | CAA | doub | 1.39Å | 1.40Å | Aromatic |
| NAI | NAH | sing | 1.40Å | 1.25Å | Aromatic |
| NAM | CAJ | doub | 1.30Å | 1.35Å | Aromatic |
| NAM | NAL | sing | 1.26Å | 1.40Å | Aromatic |
| CAF | CAA | sing | 1.39Å | 1.34Å | Aromatic |
| CAF | NAH | sing | 1.38Å | 1.33Å | Aromatic |
| CAJ | S | sing | 1.76Å | 1.70Å | Aromatic |
| NAL | CAK | doub | 1.30Å | 1.34Å | Aromatic |
| S | CAK | sing | 1.76Å | 1.67Å | Aromatic |
| CAK | NAO | sing | 1.39Å | 1.33Å | |
| CAA | H1 | sing | 1.08Å | 1.08Å | |
| NAH | H2 | sing | 0.97Å | 1.00Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| NAO | H5 | sing | 0.97Å | 1.00Å | |
| NAO | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAD | CAE | 120.1° | 120.1° |
| CAD | CAC | CAB | 118.5° | 120.6° |
| CAC | CAD | H3 | 120.0° | 120.0° |
| CAD | CAC | H4 | 120.8° | 119.7° |
| CAD | CAE | NAG | 133.2° | 132.8° |
| CAD | CAE | CAF | 121.6° | 119.5° |
| CAE | CAD | H3 | 120.0° | 119.9° |
| CAC | CAB | CAJ | 121.6° | 119.9° |
| CAC | CAB | CAA | 118.3° | 120.2° |
| CAB | CAC | H4 | 120.7° | 119.7° |
| CAE | NAG | NAI | 109.5° | 110.4° |
| NAG | CAE | CAF | 105.2° | 107.6° |
| NAG | NAI | NAH | 110.7° | 109.4° |
| CAE | CAF | CAA | 121.3° | 120.0° |
| CAE | CAF | NAH | 105.8° | 106.1° |
| CAJ | CAB | CAA | 120.1° | 119.9° |
| CAB | CAJ | NAM | 125.3° | 126.1° |
| CAB | CAJ | S | 125.8° | 126.1° |
| CAB | CAA | CAF | 120.3° | 119.6° |
| CAB | CAA | H1 | 119.9° | 120.3° |
| NAI | NAH | CAF | 108.7° | 106.5° |
| NAI | NAH | H2 | 125.6° | 126.8° |
| CAJ | NAM | NAL | 113.4° | 117.7° |
| NAM | CAJ | S | 108.9° | 107.9° |
| NAM | NAL | CAK | 113.3° | 117.6° |
| CAA | CAF | NAH | 132.9° | 133.9° |
| CAF | CAA | H1 | 119.8° | 120.2° |
| CAF | NAH | H2 | 125.6° | 126.7° |
| CAJ | S | CAK | 94.2° | 88.9° |
| NAL | CAK | S | 110.3° | 107.8° |
| NAL | CAK | NAO | 125.1° | 126.1° |
| S | CAK | NAO | 124.7° | 126.1° |
| CAK | NAO | H5 | 109.5° | 120.0° |
| CAK | NAO | H6 | 109.5° | 120.0° |
| H5 | NAO | H6 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAD | CAE | H3 | 180.0° | 179.7° |
| CAD | CAC | CAB | H4 | 180.0° | 179.7° |
| CAC | CAD | CAE | NAG | 179.9° | 179.9° |
| CAC | CAD | CAE | CAF | 0.1° | 0.0° |
| CAD | CAC | CAB | CAJ | 179.0° | 180.0° |
| CAD | CAC | CAB | CAA | 0.7° | 0.6° |
| CAE | CAD | CAC | CAB | 0.2° | 0.3° |
| CAD | CAE | NAG | CAF | 179.8° | 179.9° |
| CAD | CAE | NAG | NAI | 179.4° | 179.9° |
| CAD | CAE | CAF | CAA | 0.1° | 0.0° |
| CAD | CAE | CAF | NAH | 179.7° | 180.0° |
| CAE | CAD | CAC | H4 | 179.8° | 180.0° |
| CAC | CAB | CAJ | CAA | 178.3° | 179.4° |
| CAC | CAB | CAJ | NAM | 22.8° | 179.7° |
| CAC | CAB | CAA | CAF | 0.9° | 0.6° |
| CAC | CAB | CAJ | S | 159.7° | 0.0° |
| CAC | CAB | CAA | H1 | 179.1° | 179.7° |
| CAB | CAC | CAD | H3 | 179.8° | 180.0° |
| CAE | NAG | NAI | NAH | 0.5° | 0.0° |
| NAG | CAE | CAF | CAA | 179.7° | 180.0° |
| NAG | CAE | CAF | NAH | 0.1° | 0.0° |
| NAG | CAE | CAD | H3 | 0.1° | 0.2° |
| NAI | NAG | CAE | CAF | 0.4° | 0.0° |
| NAG | NAI | NAH | CAF | 0.5° | 0.0° |
| NAG | NAI | NAH | H2 | 179.6° | 179.9° |
| CAE | CAF | CAA | CAB | 0.6° | 0.3° |
| CAE | CAF | NAH | NAI | 0.2° | 0.0° |
| CAE | CAF | CAA | NAH | 179.6° | 180.0° |
| CAE | CAF | CAA | H1 | 179.4° | 179.9° |
| CAE | CAF | NAH | H2 | 179.8° | 180.0° |
| CAF | CAE | CAD | H3 | 179.9° | 179.6° |
| CAB | CAJ | NAM | S | 177.9° | 179.8° |
| CAB | CAJ | NAM | NAL | 178.6° | 179.9° |
| CAJ | CAB | CAA | CAF | 179.2° | 180.0° |
| CAB | CAJ | S | CAK | 178.5° | 180.0° |
| CAJ | CAB | CAA | H1 | 0.8° | 0.3° |
| CAJ | CAB | CAC | H4 | 1.0° | 0.3° |
| CAA | CAB | CAJ | NAM | 155.5° | 0.9° |
| CAB | CAA | CAF | H1 | 180.0° | 179.7° |
| CAB | CAA | CAF | NAH | 179.9° | 179.7° |
| CAA | CAB | CAJ | S | 22.0° | 179.4° |
| CAA | CAB | CAC | H4 | 179.3° | 179.7° |
| NAI | NAH | CAF | CAA | 179.4° | 180.0° |
| NAI | NAH | CAF | H2 | 180.0° | 179.9° |
| CAJ | NAM | NAL | CAK | 0.5° | 0.0° |
| NAM | CAJ | S | CAK | 0.6° | 0.2° |
| NAL | NAM | CAJ | S | 0.7° | 0.2° |
| NAM | NAL | CAK | S | 0.0° | 0.2° |
| NAM | NAL | CAK | NAO | 180.0° | 180.0° |
| CAA | CAF | NAH | H2 | 0.6° | 0.0° |
| NAH | CAF | CAA | H1 | 0.1° | 0.1° |
| CAJ | S | CAK | NAL | 0.4° | 0.2° |
| CAJ | S | CAK | NAO | 179.6° | 180.0° |
| NAL | CAK | S | NAO | 180.0° | 179.8° |
| NAL | CAK | NAO | H5 | 0.0° | 179.8° |
| NAL | CAK | NAO | H6 | 120.0° | 0.3° |
| S | CAK | NAO | H5 | 180.0° | 0.1° |
| S | CAK | NAO | H6 | 60.0° | 180.0° |
| CAK | NAO | H5 | H6 | 120.0° | 179.9° |
| H3 | CAD | CAC | H4 | 0.2° | 0.3° |
