PJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| IAA | CAB | sing | 2.02Å | 2.02Å | |
| IAA | CAM | sing | 2.35Å | 2.35Å | |
| CAB | CAC | doub | 1.36Å | 1.36Å | Aromatic |
| CAB | CAG | sing | 1.40Å | 1.40Å | Aromatic |
| CAC | CAD | sing | 1.37Å | 1.37Å | Aromatic |
| CAD | CAE | doub | 1.42Å | 1.42Å | Aromatic |
| CAE | CAF | sing | 1.40Å | 1.40Å | Aromatic |
| CAF | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | CAH | sing | 1.43Å | 1.43Å | |
| CAH | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAH | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAK | doub | 1.36Å | 1.36Å | Aromatic |
| CAK | CAL | sing | 1.37Å | 1.37Å | Aromatic |
| CAL | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.08Å | 1.08Å | |
| CAK | H7 | sing | 1.08Å | 1.08Å | |
| CAL | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | IAA | CAM | 83.8° | 83.8° |
| IAA | CAB | CAC | 122.2° | 122.2° |
| IAA | CAB | CAG | 111.5° | 111.5° |
| IAA | CAM | CAH | 98.6° | 98.6° |
| IAA | CAM | CAL | 133.3° | 133.3° |
| CAC | CAB | CAG | 126.2° | 126.2° |
| CAB | CAC | CAD | 116.5° | 116.5° |
| CAB | CAC | H1 | 121.8° | 121.7° |
| CAB | CAG | CAF | 116.6° | 116.6° |
| CAB | CAG | CAH | 119.1° | 119.1° |
| CAC | CAD | CAE | 120.9° | 120.9° |
| CAD | CAC | H1 | 121.7° | 121.8° |
| CAC | CAD | H2 | 119.6° | 119.6° |
| CAD | CAE | CAF | 120.3° | 120.3° |
| CAE | CAD | H2 | 119.5° | 119.5° |
| CAD | CAE | H3 | 119.8° | 119.9° |
| CAE | CAF | CAG | 119.4° | 119.4° |
| CAF | CAE | H3 | 119.8° | 119.8° |
| CAE | CAF | H4 | 120.3° | 120.3° |
| CAF | CAG | CAH | 124.3° | 124.3° |
| CAG | CAF | H4 | 120.3° | 120.3° |
| CAG | CAH | CAI | 121.8° | 121.8° |
| CAG | CAH | CAM | 125.7° | 125.7° |
| CAI | CAH | CAM | 112.5° | 112.5° |
| CAH | CAI | CAJ | 122.1° | 122.1° |
| CAH | CAI | H5 | 119.0° | 119.0° |
| CAH | CAM | CAL | 127.0° | 127.0° |
| CAI | CAJ | CAK | 122.8° | 122.8° |
| CAJ | CAI | H5 | 119.0° | 119.0° |
| CAI | CAJ | H6 | 118.6° | 118.6° |
| CAJ | CAK | CAL | 118.2° | 118.2° |
| CAK | CAJ | H6 | 118.6° | 118.6° |
| CAJ | CAK | H7 | 120.9° | 120.9° |
| CAK | CAL | CAM | 117.3° | 117.3° |
| CAL | CAK | H7 | 120.9° | 120.9° |
| CAK | CAL | H8 | 121.4° | 121.4° |
| CAM | CAL | H8 | 121.3° | 121.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| IAA | CAB | CAC | CAG | 175.0° | 175.0° |
| IAA | CAB | CAC | CAD | 177.1° | 177.1° |
| IAA | CAB | CAG | CAF | 178.1° | 178.1° |
| IAA | CAB | CAG | CAH | 2.5° | 2.5° |
| CAB | IAA | CAM | CAH | 9.5° | 9.5° |
| CAB | IAA | CAM | CAL | 177.7° | 177.7° |
| IAA | CAB | CAC | H1 | 2.8° | 2.9° |
| CAM | IAA | CAB | CAC | 177.6° | 177.6° |
| CAM | IAA | CAB | CAG | 6.7° | 6.7° |
| IAA | CAM | CAH | CAG | 12.1° | 12.1° |
| IAA | CAM | CAH | CAI | 170.4° | 170.4° |
| IAA | CAM | CAH | CAL | 169.2° | 169.2° |
| IAA | CAM | CAL | CAK | 166.9° | 166.9° |
| IAA | CAM | CAL | H8 | 13.1° | 13.1° |
| CAB | CAC | CAD | H1 | 180.0° | 180.0° |
| CAB | CAC | CAD | CAE | 0.6° | 0.6° |
| CAC | CAB | CAG | CAF | 2.6° | 2.6° |
| CAC | CAB | CAG | CAH | 178.0° | 178.0° |
| CAB | CAC | CAD | H2 | 179.4° | 179.4° |
| CAG | CAB | CAC | CAD | 2.2° | 2.2° |
| CAB | CAG | CAF | CAE | 0.4° | 0.4° |
| CAB | CAG | CAF | CAH | 179.4° | 179.4° |
| CAB | CAG | CAH | CAI | 174.3° | 174.3° |
| CAB | CAG | CAH | CAM | 8.4° | 8.4° |
| CAG | CAB | CAC | H1 | 177.8° | 177.8° |
| CAB | CAG | CAF | H4 | 179.7° | 179.7° |
| CAC | CAD | CAE | H2 | 180.0° | 180.0° |
| CAC | CAD | CAE | CAF | 2.7° | 2.7° |
| CAC | CAD | CAE | H3 | 177.3° | 177.3° |
| CAD | CAE | CAF | H3 | 180.0° | 180.0° |
| CAD | CAE | CAF | CAG | 2.1° | 2.1° |
| CAE | CAD | CAC | H1 | 179.5° | 179.4° |
| CAD | CAE | CAF | H4 | 177.9° | 177.9° |
| CAE | CAF | CAG | H4 | 180.0° | 180.0° |
| CAE | CAF | CAG | CAH | 179.7° | 179.7° |
| CAF | CAE | CAD | H2 | 177.3° | 177.3° |
| CAF | CAG | CAH | CAI | 6.4° | 6.4° |
| CAF | CAG | CAH | CAM | 171.0° | 171.0° |
| CAG | CAF | CAE | H3 | 177.9° | 177.9° |
| CAG | CAH | CAI | CAM | 177.7° | 177.7° |
| CAG | CAH | CAI | CAJ | 178.5° | 178.5° |
| CAG | CAH | CAM | CAL | 178.7° | 178.7° |
| CAH | CAG | CAF | H4 | 0.3° | 0.3° |
| CAG | CAH | CAI | H5 | 1.5° | 1.5° |
| CAH | CAI | CAJ | H5 | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAK | 1.2° | 1.2° |
| CAI | CAH | CAM | CAL | 1.2° | 1.2° |
| CAH | CAI | CAJ | H6 | 178.8° | 178.8° |
| CAM | CAH | CAI | CAJ | 0.9° | 0.9° |
| CAH | CAM | CAL | CAK | 1.7° | 1.7° |
| CAM | CAH | CAI | H5 | 179.1° | 179.1° |
| CAH | CAM | CAL | H8 | 178.4° | 178.4° |
| CAI | CAJ | CAK | H6 | 180.0° | 180.0° |
| CAI | CAJ | CAK | CAL | 1.6° | 1.6° |
| CAI | CAJ | CAK | H7 | 178.4° | 178.4° |
| CAJ | CAK | CAL | H7 | 180.0° | 180.0° |
| CAJ | CAK | CAL | CAM | 1.8° | 1.8° |
| CAK | CAJ | CAI | H5 | 178.8° | 178.8° |
| CAJ | CAK | CAL | H8 | 178.3° | 178.3° |
| CAK | CAL | CAM | H8 | 180.0° | 180.0° |
| CAL | CAK | CAJ | H6 | 178.4° | 178.4° |
| CAM | CAL | CAK | H7 | 178.2° | 178.2° |
| H1 | CAC | CAD | H2 | 0.5° | 0.6° |
| H2 | CAD | CAE | H3 | 2.7° | 2.7° |
| H3 | CAE | CAF | H4 | 2.1° | 2.1° |
| H5 | CAI | CAJ | H6 | 1.2° | 1.2° |
| H6 | CAJ | CAK | H7 | 1.6° | 1.6° |
| H7 | CAK | CAL | H8 | 1.7° | 1.7° |
