ISS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | OAH | doub | 1.22Å | 1.23Å | |
| CAG | CAI | sing | 1.40Å | 1.53Å | |
| CAI | CAJ | doub | 1.36Å | 1.53Å | |
| CAJ | NAK | sing | 1.36Å | 1.47Å | |
| NAK | CAL | sing | 1.47Å | 1.47Å | |
| CAL | CAM | sing | 1.51Å | 1.53Å | |
| CAM | OAN | doub | 1.21Å | 1.23Å | |
| CAM | CAO | sing | 1.51Å | 1.53Å | |
| CAO | CAP | sing | 1.53Å | 1.53Å | |
| CAP | OAQ | sing | 1.43Å | 1.23Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| NAK | HNAK | sing | 0.97Å | 1.00Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| OAQ | HOAQ | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAH | CAG | CAI | 120.8° | 120.0° |
| OAH | CAG | HAG | 119.6° | 120.0° |
| CAG | CAI | CAJ | 111.0° | 119.9° |
| CAI | CAG | HAG | 119.6° | 120.0° |
| CAG | CAI | HAI | 124.5° | 120.0° |
| CAI | CAJ | NAK | 109.5° | 119.9° |
| CAJ | CAI | HAI | 124.5° | 120.1° |
| CAI | CAJ | HAJ | 125.3° | 120.1° |
| CAJ | NAK | CAL | 109.5° | 120.0° |
| NAK | CAJ | HAJ | 125.2° | 120.0° |
| CAJ | NAK | HNAK | 109.5° | 120.0° |
| NAK | CAL | CAM | 109.5° | 109.5° |
| CAL | NAK | HNAK | 109.4° | 120.0° |
| NAK | CAL | HAL | 109.5° | 109.5° |
| NAK | CAL | HALA | 109.5° | 109.5° |
| CAL | CAM | OAN | 120.4° | 120.0° |
| CAL | CAM | CAO | 119.2° | 120.0° |
| CAM | CAL | HAL | 109.5° | 109.5° |
| CAM | CAL | HALA | 109.5° | 109.5° |
| OAN | CAM | CAO | 120.4° | 120.0° |
| CAM | CAO | CAP | 109.5° | 109.5° |
| CAM | CAO | HAO | 109.5° | 109.5° |
| CAM | CAO | HAOA | 109.5° | 109.5° |
| CAO | CAP | OAQ | 121.0° | 109.4° |
| CAP | CAO | HAO | 109.5° | 109.4° |
| CAP | CAO | HAOA | 109.5° | 109.4° |
| CAO | CAP | HAP | 105.8° | 109.4° |
| CAO | CAP | HAPA | 103.1° | 109.4° |
| OAQ | CAP | HAP | 105.8° | 109.5° |
| OAQ | CAP | HAPA | 103.1° | 109.5° |
| CAP | OAQ | HOAQ | 109.5° | 114.0° |
| HAL | CAL | HALA | 109.5° | 109.5° |
| HAO | CAO | HAOA | 109.5° | 109.5° |
| HAP | CAP | HAPA | 119.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAH | CAG | CAI | HAG | 180.0° | 179.8° |
| OAH | CAG | CAI | CAJ | 6.1° | 180.0° |
| OAH | CAG | CAI | HAI | 173.8° | 0.0° |
| CAG | CAI | CAJ | HAI | 180.0° | 180.0° |
| CAG | CAI | CAJ | NAK | 176.7° | 180.0° |
| CAG | CAI | CAJ | HAJ | 3.3° | 0.0° |
| CAI | CAJ | NAK | HAJ | 180.0° | 180.0° |
| CAI | CAJ | NAK | CAL | 179.7° | 180.0° |
| CAJ | CAI | CAG | HAG | 173.8° | 0.2° |
| CAI | CAJ | NAK | HNAK | 59.7° | 0.0° |
| CAJ | NAK | CAL | HNAK | 120.0° | 180.0° |
| CAJ | NAK | CAL | CAM | 73.4° | 180.0° |
| NAK | CAJ | CAI | HAI | 3.3° | 0.0° |
| CAJ | NAK | CAL | HAL | 166.6° | 60.0° |
| CAJ | NAK | CAL | HALA | 46.6° | 60.0° |
| NAK | CAL | CAM | HAL | 120.0° | 120.0° |
| NAK | CAL | CAM | HALA | 120.0° | 120.0° |
| NAK | CAL | CAM | OAN | 16.9° | 0.0° |
| NAK | CAL | CAM | CAO | 163.1° | 180.0° |
| CAL | NAK | CAJ | HAJ | 0.3° | 0.0° |
| NAK | CAL | HAL | HALA | 120.0° | 120.0° |
| CAL | CAM | OAN | CAO | 179.9° | 180.0° |
| CAL | CAM | CAO | CAP | 43.6° | 180.0° |
| CAM | CAL | NAK | HNAK | 46.6° | 0.0° |
| CAM | CAL | HAL | HALA | 120.0° | 120.0° |
| CAL | CAM | CAO | HAO | 163.7° | 60.0° |
| CAL | CAM | CAO | HAOA | 76.3° | 60.0° |
| OAN | CAM | CAO | CAP | 136.3° | 0.0° |
| OAN | CAM | CAL | HAL | 136.9° | 120.0° |
| OAN | CAM | CAL | HALA | 103.1° | 120.0° |
| OAN | CAM | CAO | HAO | 16.3° | 120.0° |
| OAN | CAM | CAO | HAOA | 103.7° | 120.0° |
| CAM | CAO | CAP | HAO | 120.0° | 120.0° |
| CAM | CAO | CAP | HAOA | 120.0° | 120.0° |
| CAM | CAO | CAP | OAQ | 8.5° | 180.0° |
| CAO | CAM | CAL | HAL | 43.2° | 60.0° |
| CAO | CAM | CAL | HALA | 76.8° | 60.0° |
| CAM | CAO | HAO | HAOA | 120.0° | 120.1° |
| CAM | CAO | CAP | HAP | 111.5° | 60.0° |
| CAM | CAO | CAP | HAPA | 122.8° | 60.0° |
| CAO | CAP | OAQ | HAP | 120.0° | 120.0° |
| CAO | CAP | OAQ | HAPA | 114.2° | 120.0° |
| CAP | CAO | HAO | HAOA | 120.0° | 119.9° |
| CAO | CAP | HAP | HAPA | 115.2° | 119.9° |
| CAO | CAP | OAQ | HOAQ | 24.4° | 180.0° |
| OAQ | CAP | CAO | HAO | 128.5° | 60.0° |
| OAQ | CAP | CAO | HAOA | 111.4° | 60.0° |
| OAQ | CAP | HAP | HAPA | 115.2° | 120.1° |
| HAG | CAG | CAI | HAI | 6.2° | 179.8° |
| HAI | CAI | CAJ | HAJ | 176.7° | 180.0° |
| HAJ | CAJ | NAK | HNAK | 120.2° | 180.0° |
| HNAK | NAK | CAL | HAL | 73.4° | 120.0° |
| HNAK | NAK | CAL | HALA | 166.6° | 120.0° |
| HAO | CAO | CAP | HAP | 8.5° | 180.0° |
| HAO | CAO | CAP | HAPA | 117.2° | 60.0° |
| HAOA | CAO | CAP | HAP | 128.5° | 60.0° |
| HAOA | CAO | CAP | HAPA | 2.8° | 180.0° |
| HAP | CAP | OAQ | HOAQ | 144.4° | 60.0° |
| HAPA | CAP | OAQ | HOAQ | 89.9° | 60.0° |
