EGI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAC | doub | 1.34Å | 1.33Å | Aromatic |
| CAB | NAF | sing | 1.48Å | 1.34Å | |
| CAB | SAA | sing | 1.71Å | 1.84Å | Aromatic |
| CAC | CAD | sing | 1.37Å | 1.35Å | Aromatic |
| CAD | CAE | doub | 1.37Å | 1.34Å | Aromatic |
| CAE | CAI | sing | 1.46Å | 1.32Å | |
| CAE | SAA | sing | 1.76Å | 1.59Å | Aromatic |
| CAI | OAJ | doub | 1.22Å | 1.22Å | |
| CAI | OAK | sing | 1.35Å | 1.36Å | |
| CAL | CAM | sing | 1.53Å | 1.51Å | |
| CAL | OAK | sing | 1.45Å | 1.43Å | |
| NAF | OAG | doub | 1.22Å | 1.47Å | |
| NAF | OAH | sing | 1.22Å | 1.76Å | |
| CAC | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAM | H6 | sing | 1.09Å | 1.10Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAB | NAF | 119.9° | 124.5° |
| CAC | CAB | SAA | 107.3° | 111.0° |
| CAB | CAC | CAD | 112.9° | 115.1° |
| CAB | CAC | H1 | 123.6° | 122.5° |
| NAF | CAB | SAA | 132.2° | 124.5° |
| CAB | NAF | OAG | 117.4° | 120.0° |
| CAB | NAF | OAH | 120.3° | 120.1° |
| CAB | SAA | CAE | 90.3° | 91.5° |
| CAC | CAD | CAE | 115.5° | 113.3° |
| CAD | CAC | H1 | 123.6° | 122.5° |
| CAC | CAD | H2 | 122.2° | 123.3° |
| CAD | CAE | CAI | 128.6° | 125.5° |
| CAD | CAE | SAA | 113.4° | 109.1° |
| CAE | CAD | H2 | 122.3° | 123.4° |
| CAI | CAE | SAA | 117.6° | 125.5° |
| CAE | CAI | OAJ | 117.7° | 120.0° |
| CAE | CAI | OAK | 119.4° | 120.0° |
| OAJ | CAI | OAK | 122.4° | 120.0° |
| CAI | OAK | CAL | 109.2° | 117.0° |
| CAM | CAL | OAK | 104.4° | 109.5° |
| CAM | CAL | H3 | 110.7° | 109.4° |
| CAM | CAL | H4 | 110.7° | 109.5° |
| CAL | CAM | H5 | 109.5° | 109.5° |
| CAL | CAM | H6 | 109.5° | 109.4° |
| CAL | CAM | H7 | 109.4° | 109.5° |
| OAK | CAL | H3 | 110.7° | 109.5° |
| OAK | CAL | H4 | 110.7° | 109.5° |
| OAG | NAF | OAH | 114.9° | 119.9° |
| H3 | CAL | H4 | 109.5° | 109.4° |
| H5 | CAM | H6 | 109.5° | 109.4° |
| H5 | CAM | H7 | 109.4° | 109.5° |
| H6 | CAM | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAB | NAF | SAA | 169.9° | 179.7° |
| CAB | CAC | CAD | H1 | 180.0° | 180.0° |
| CAB | CAC | CAD | CAE | 2.1° | 0.0° |
| CAC | CAB | SAA | CAE | 7.8° | 0.4° |
| CAC | CAB | NAF | OAG | 0.3° | 0.1° |
| CAC | CAB | NAF | OAH | 148.1° | 180.0° |
| CAB | CAC | CAD | H2 | 177.9° | 180.0° |
| NAF | CAB | CAC | CAD | 178.9° | 180.0° |
| NAF | CAB | SAA | CAE | 178.7° | 179.9° |
| CAB | NAF | OAG | OAH | 150.0° | 180.0° |
| NAF | CAB | CAC | H1 | 1.1° | 0.1° |
| SAA | CAB | CAC | CAD | 6.7° | 0.3° |
| CAB | SAA | CAE | CAD | 6.9° | 0.4° |
| CAB | SAA | CAE | CAI | 179.5° | 179.9° |
| SAA | CAB | NAF | OAG | 169.6° | 179.7° |
| SAA | CAB | NAF | OAH | 42.0° | 0.3° |
| SAA | CAB | CAC | H1 | 173.3° | 179.7° |
| CAC | CAD | CAE | H2 | 180.0° | 180.0° |
| CAC | CAD | CAE | CAI | 177.3° | 180.0° |
| CAC | CAD | CAE | SAA | 4.5° | 0.3° |
| CAD | CAE | CAI | SAA | 172.5° | 179.7° |
| CAD | CAE | CAI | OAJ | 156.8° | 0.0° |
| CAD | CAE | CAI | OAK | 15.1° | 179.9° |
| CAE | CAD | CAC | H1 | 177.9° | 180.0° |
| CAE | CAI | OAJ | OAK | 171.7° | 179.9° |
| CAE | CAI | OAK | CAL | 66.5° | 180.0° |
| CAI | CAE | CAD | H2 | 2.7° | 0.0° |
| SAA | CAE | CAI | OAJ | 15.7° | 179.7° |
| SAA | CAE | CAI | OAK | 172.4° | 0.3° |
| SAA | CAE | CAD | H2 | 175.5° | 179.7° |
| OAJ | CAI | OAK | CAL | 122.0° | 0.1° |
| CAI | OAK | CAL | CAM | 169.1° | 180.0° |
| CAI | OAK | CAL | H3 | 71.7° | 60.0° |
| CAI | OAK | CAL | H4 | 49.9° | 60.0° |
| CAM | CAL | OAK | H3 | 119.2° | 120.0° |
| CAM | CAL | OAK | H4 | 119.2° | 120.0° |
| CAM | CAL | H3 | H4 | 122.3° | 119.9° |
| CAL | CAM | H5 | H6 | 120.0° | 119.9° |
| CAL | CAM | H5 | H7 | 120.0° | 120.1° |
| CAL | CAM | H6 | H7 | 120.0° | 120.1° |
| OAK | CAL | H3 | H4 | 122.4° | 120.0° |
| OAK | CAL | CAM | H5 | 180.0° | 59.9° |
| OAK | CAL | CAM | H6 | 60.0° | 60.0° |
| OAK | CAL | CAM | H7 | 60.0° | 180.0° |
| H1 | CAC | CAD | H2 | 2.1° | 0.0° |
| H3 | CAL | CAM | H5 | 60.8° | 60.1° |
| H3 | CAL | CAM | H6 | 59.2° | 180.0° |
| H3 | CAL | CAM | H7 | 179.2° | 60.0° |
| H4 | CAL | CAM | H5 | 60.7° | 180.0° |
| H4 | CAL | CAM | H6 | 179.2° | 60.1° |
| H4 | CAL | CAM | H7 | 59.2° | 59.9° |
| H5 | CAM | H6 | H7 | 120.0° | 120.0° |
