42A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAB | trip | 1.14Å | 1.19Å | |
| CAB | CAI | sing | 1.43Å | 1.45Å | |
| CAF | CAI | doub | 1.36Å | 1.33Å | Aromatic |
| CAF | NAH | sing | 1.36Å | 1.33Å | Aromatic |
| CAI | CAJ | sing | 1.47Å | 1.33Å | Aromatic |
| NAH | CAK | sing | 1.38Å | 1.33Å | Aromatic |
| CAJ | CAK | doub | 1.41Å | 1.34Å | Aromatic |
| CAJ | CAE | sing | 1.39Å | 1.33Å | Aromatic |
| CAK | NAG | sing | 1.33Å | 1.34Å | Aromatic |
| CAE | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| NAG | CAD | doub | 1.32Å | 1.39Å | Aromatic |
| CAC | CAD | sing | 1.39Å | 1.38Å | Aromatic |
| CAE | H1 | sing | 1.08Å | 1.08Å | |
| CAC | H2 | sing | 1.08Å | 1.08Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| NAH | H4 | sing | 0.97Å | 1.00Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAB | CAI | 179.8° | 179.9° |
| CAB | CAI | CAF | 125.1° | 126.8° |
| CAB | CAI | CAJ | 125.0° | 126.9° |
| CAI | CAF | NAH | 106.8° | 109.7° |
| CAF | CAI | CAJ | 109.9° | 106.4° |
| CAI | CAF | H5 | 126.6° | 125.1° |
| CAF | NAH | CAK | 108.4° | 110.6° |
| CAF | NAH | H4 | 125.8° | 124.7° |
| NAH | CAF | H5 | 126.6° | 125.2° |
| CAI | CAJ | CAK | 106.4° | 106.1° |
| CAI | CAJ | CAE | 131.9° | 134.2° |
| NAH | CAK | CAJ | 108.4° | 107.3° |
| NAH | CAK | NAG | 130.7° | 133.0° |
| CAK | NAH | H4 | 125.8° | 124.7° |
| CAK | CAJ | CAE | 121.7° | 119.6° |
| CAJ | CAK | NAG | 120.9° | 119.7° |
| CAJ | CAE | CAC | 119.7° | 118.0° |
| CAJ | CAE | H1 | 120.2° | 121.0° |
| CAK | NAG | CAD | 119.9° | 121.7° |
| CAE | CAC | CAD | 119.0° | 119.3° |
| CAC | CAE | H1 | 120.2° | 121.0° |
| CAE | CAC | H2 | 120.5° | 120.3° |
| NAG | CAD | CAC | 118.8° | 121.6° |
| NAG | CAD | H3 | 120.6° | 119.2° |
| CAD | CAC | H2 | 120.5° | 120.4° |
| CAC | CAD | H3 | 120.6° | 119.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAB | CAI | CAF | 12.1° | 121.9° |
| NAA | CAB | CAI | CAJ | 167.9° | 57.9° |
| CAB | CAI | CAF | CAJ | 180.0° | 179.8° |
| CAB | CAI | CAF | NAH | 179.9° | 179.8° |
| CAB | CAI | CAJ | CAK | 179.6° | 180.0° |
| CAB | CAI | CAJ | CAE | 0.7° | 0.1° |
| CAB | CAI | CAF | H5 | 0.1° | 0.1° |
| CAI | CAF | NAH | H5 | 180.0° | 179.9° |
| CAI | CAF | NAH | CAK | 0.5° | 0.4° |
| CAF | CAI | CAJ | CAK | 0.4° | 0.2° |
| CAF | CAI | CAJ | CAE | 179.3° | 179.9° |
| CAI | CAF | NAH | H4 | 179.4° | 179.9° |
| NAH | CAF | CAI | CAJ | 0.1° | 0.4° |
| CAF | NAH | CAK | H4 | 180.0° | 179.7° |
| CAF | NAH | CAK | CAJ | 0.8° | 0.2° |
| CAF | NAH | CAK | NAG | 179.6° | 179.8° |
| CAI | CAJ | CAK | NAH | 0.7° | 0.0° |
| CAI | CAJ | CAK | CAE | 179.1° | 179.9° |
| CAI | CAJ | CAK | NAG | 179.7° | 180.0° |
| CAI | CAJ | CAE | CAC | 179.7° | 180.0° |
| CAI | CAJ | CAE | H1 | 0.3° | 0.1° |
| CAJ | CAI | CAF | H5 | 179.9° | 179.7° |
| NAH | CAK | CAJ | NAG | 179.6° | 180.0° |
| NAH | CAK | CAJ | CAE | 179.8° | 179.9° |
| NAH | CAK | NAG | CAD | 179.3° | 180.0° |
| CAK | NAH | CAF | H5 | 179.5° | 179.7° |
| CAK | CAJ | CAE | CAC | 0.9° | 0.1° |
| CAJ | CAK | NAG | CAD | 0.2° | 0.0° |
| CAK | CAJ | CAE | H1 | 179.1° | 180.0° |
| CAJ | CAK | NAH | H4 | 179.2° | 179.9° |
| CAE | CAJ | CAK | NAG | 0.6° | 0.0° |
| CAJ | CAE | CAC | H1 | 180.0° | 180.0° |
| CAJ | CAE | CAC | CAD | 0.4° | 0.1° |
| CAJ | CAE | CAC | H2 | 179.6° | 180.0° |
| CAK | NAG | CAD | CAC | 0.7° | 0.0° |
| CAK | NAG | CAD | H3 | 179.3° | 179.9° |
| NAG | CAK | NAH | H4 | 0.4° | 0.1° |
| CAE | CAC | CAD | NAG | 0.4° | 0.0° |
| CAE | CAC | CAD | H2 | 180.0° | 179.9° |
| CAE | CAC | CAD | H3 | 179.6° | 180.0° |
| NAG | CAD | CAC | H3 | 180.0° | 179.9° |
| NAG | CAD | CAC | H2 | 179.6° | 180.0° |
| CAD | CAC | CAE | H1 | 179.6° | 180.0° |
| H1 | CAE | CAC | H2 | 0.4° | 0.0° |
| H2 | CAC | CAD | H3 | 0.4° | 0.1° |
| H4 | NAH | CAF | H5 | 0.5° | 0.0° |
