IJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAD | doub | 1.34Å | 1.40Å | Aromatic |
| CAE | OAK | sing | 1.34Å | 1.31Å | Aromatic |
| CAD | CAF | sing | 1.41Å | 1.44Å | Aromatic |
| OAK | CAL | sing | 1.34Å | 1.31Å | Aromatic |
| CAF | CAL | doub | 1.34Å | 1.40Å | Aromatic |
| CAL | CAI | sing | 1.51Å | 1.49Å | |
| CAI | NAJ | sing | 1.47Å | 1.43Å | |
| NAJ | CAG | sing | 1.47Å | 1.43Å | |
| CAG | CAH | sing | 1.53Å | 1.49Å | |
| CAH | SAM | sing | 1.81Å | 1.76Å | |
| OAC | SAM | doub | 1.42Å | 1.46Å | |
| SAM | OAB | doub | 1.42Å | 1.47Å | |
| SAM | OAA | sing | 1.52Å | 1.47Å | |
| CAF | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| NAJ | H6 | sing | 1.01Å | 1.00Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAH | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAH | H10 | sing | 1.09Å | 1.10Å | |
| OAA | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAE | OAK | 108.8° | 108.4° |
| CAE | CAD | CAF | 105.0° | 106.8° |
| CAE | CAD | H2 | 127.5° | 126.6° |
| CAD | CAE | H3 | 125.6° | 125.8° |
| CAE | OAK | CAL | 112.1° | 109.5° |
| OAK | CAE | H3 | 125.6° | 125.8° |
| CAD | CAF | CAL | 105.6° | 106.8° |
| CAD | CAF | H1 | 127.2° | 126.6° |
| CAF | CAD | H2 | 127.5° | 126.5° |
| OAK | CAL | CAF | 108.5° | 108.4° |
| OAK | CAL | CAI | 125.0° | 125.8° |
| CAF | CAL | CAI | 126.6° | 125.8° |
| CAL | CAF | H1 | 127.2° | 126.6° |
| CAL | CAI | NAJ | 115.3° | 109.5° |
| CAL | CAI | H4 | 108.0° | 109.5° |
| CAL | CAI | H5 | 108.0° | 109.5° |
| CAI | NAJ | CAG | 110.4° | 111.0° |
| NAJ | CAI | H4 | 108.0° | 109.4° |
| NAJ | CAI | H5 | 108.0° | 109.5° |
| CAI | NAJ | H6 | 109.2° | 111.0° |
| NAJ | CAG | CAH | 115.2° | 109.5° |
| CAG | NAJ | H6 | 109.2° | 111.0° |
| NAJ | CAG | H7 | 108.0° | 109.5° |
| NAJ | CAG | H9 | 108.0° | 109.5° |
| CAG | CAH | SAM | 116.5° | 109.5° |
| CAH | CAG | H7 | 108.0° | 109.4° |
| CAG | CAH | H8 | 107.7° | 109.5° |
| CAH | CAG | H9 | 108.0° | 109.5° |
| CAG | CAH | H10 | 107.7° | 109.5° |
| CAH | SAM | OAC | 111.0° | 110.5° |
| CAH | SAM | OAB | 107.2° | 110.6° |
| CAH | SAM | OAA | 108.7° | 104.4° |
| SAM | CAH | H8 | 107.7° | 109.4° |
| SAM | CAH | H10 | 107.7° | 109.4° |
| OAC | SAM | OAB | 108.4° | 121.0° |
| OAC | SAM | OAA | 111.6° | 104.3° |
| OAB | SAM | OAA | 109.8° | 104.3° |
| SAM | OAA | H11 | 109.5° | 114.0° |
| H4 | CAI | H5 | 109.5° | 109.5° |
| H7 | CAG | H9 | 109.5° | 109.4° |
| H8 | CAH | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAE | OAK | H3 | 180.0° | 180.0° |
| CAE | CAD | CAF | H2 | 180.0° | 180.0° |
| CAD | CAE | OAK | CAL | 0.0° | 0.0° |
| CAE | CAD | CAF | CAL | 0.0° | 0.0° |
| CAE | CAD | CAF | H1 | 180.0° | 179.7° |
| OAK | CAE | CAD | CAF | 0.0° | 0.0° |
| CAE | OAK | CAL | CAF | 0.0° | 0.0° |
| CAE | OAK | CAL | CAI | 179.6° | 179.8° |
| OAK | CAE | CAD | H2 | 179.9° | 180.0° |
| CAD | CAF | CAL | OAK | 0.0° | 0.0° |
| CAD | CAF | CAL | H1 | 180.0° | 179.8° |
| CAD | CAF | CAL | CAI | 179.6° | 179.8° |
| CAF | CAD | CAE | H3 | 179.9° | 180.0° |
| OAK | CAL | CAF | CAI | 179.6° | 179.8° |
| OAK | CAL | CAI | NAJ | 11.3° | 90.2° |
| OAK | CAL | CAF | H1 | 180.0° | 179.8° |
| CAL | OAK | CAE | H3 | 180.0° | 180.0° |
| OAK | CAL | CAI | H4 | 132.1° | 29.8° |
| OAK | CAL | CAI | H5 | 109.6° | 149.8° |
| CAF | CAL | CAI | NAJ | 169.3° | 90.0° |
| CAL | CAF | CAD | H2 | 179.9° | 180.0° |
| CAF | CAL | CAI | H4 | 48.4° | 150.0° |
| CAF | CAL | CAI | H5 | 69.9° | 30.0° |
| CAL | CAI | NAJ | H4 | 120.9° | 120.0° |
| CAL | CAI | NAJ | H5 | 120.9° | 120.0° |
| CAL | CAI | NAJ | CAG | 141.5° | 180.0° |
| CAI | CAL | CAF | H1 | 0.4° | 0.1° |
| CAL | CAI | H4 | H5 | 117.3° | 120.0° |
| CAL | CAI | NAJ | H6 | 21.4° | 56.1° |
| CAI | NAJ | CAG | H6 | 120.1° | 123.9° |
| CAI | NAJ | CAG | CAH | 164.5° | 180.0° |
| NAJ | CAI | H4 | H5 | 117.3° | 120.0° |
| CAI | NAJ | CAG | H7 | 43.7° | 60.1° |
| CAI | NAJ | CAG | H9 | 74.6° | 59.9° |
| NAJ | CAG | CAH | H7 | 120.8° | 120.0° |
| NAJ | CAG | CAH | H9 | 120.9° | 120.0° |
| NAJ | CAG | CAH | SAM | 168.9° | 180.0° |
| CAG | NAJ | CAI | H4 | 97.6° | 60.0° |
| CAG | NAJ | CAI | H5 | 20.7° | 60.0° |
| NAJ | CAG | H7 | H9 | 117.4° | 120.0° |
| NAJ | CAG | CAH | H8 | 70.1° | 60.0° |
| NAJ | CAG | CAH | H10 | 47.9° | 60.0° |
| CAG | CAH | SAM | H8 | 121.0° | 120.0° |
| CAG | CAH | SAM | H10 | 121.0° | 120.0° |
| CAG | CAH | SAM | OAC | 131.6° | 68.4° |
| CAG | CAH | SAM | OAB | 13.4° | 68.4° |
| CAG | CAH | SAM | OAA | 105.2° | 180.0° |
| CAH | CAG | NAJ | H6 | 75.4° | 56.1° |
| CAH | CAG | H7 | H9 | 117.4° | 119.9° |
| CAG | CAH | H8 | H10 | 116.8° | 120.1° |
| CAH | SAM | OAC | OAB | 117.5° | 131.5° |
| CAH | SAM | OAC | OAA | 121.4° | 111.7° |
| CAH | SAM | OAB | OAA | 117.9° | 111.7° |
| SAM | CAH | CAG | H7 | 48.1° | 60.0° |
| SAM | CAH | H8 | H10 | 116.8° | 120.0° |
| SAM | CAH | CAG | H9 | 70.2° | 60.0° |
| CAH | SAM | OAA | H11 | 117.0° | 180.0° |
| OAC | SAM | OAB | OAA | 122.2° | 116.8° |
| OAC | SAM | CAH | H8 | 10.6° | 171.6° |
| OAC | SAM | CAH | H10 | 107.3° | 51.6° |
| OAC | SAM | OAA | H11 | 120.2° | 64.0° |
| OAB | SAM | CAH | H8 | 107.6° | 51.6° |
| OAB | SAM | CAH | H10 | 134.4° | 171.6° |
| OAB | SAM | OAA | H11 | 0.0° | 63.9° |
| OAA | SAM | CAH | H8 | 133.8° | 60.0° |
| OAA | SAM | CAH | H10 | 15.8° | 60.0° |
| H1 | CAF | CAD | H2 | 0.1° | 0.2° |
| H2 | CAD | CAE | H3 | 0.1° | 0.0° |
| H4 | CAI | NAJ | H6 | 142.2° | 176.1° |
| H5 | CAI | NAJ | H6 | 99.5° | 63.9° |
| H6 | NAJ | CAG | H7 | 163.8° | 176.0° |
| H6 | NAJ | CAG | H9 | 45.5° | 63.9° |
| H7 | CAG | CAH | H8 | 169.1° | 179.9° |
| H7 | CAG | CAH | H10 | 72.9° | 60.0° |
| H8 | CAH | CAG | H9 | 50.8° | 60.0° |
| H9 | CAG | CAH | H10 | 168.7° | 179.9° |
