IIH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAM | OAA | sing | 1.36Å | 1.33Å | |
| OAA | HOAA | sing | 0.97Å | 0.95Å | |
| CAL | CLAB | sing | 1.74Å | 1.71Å | |
| CAN | IAC | sing | 2.10Å | 2.14Å | |
| CAO | IAD | sing | 2.10Å | 2.05Å | |
| CAF | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAR | doub | 1.40Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAP | CAH | doub | 1.40Å | 1.39Å | Aromatic |
| CAH | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAP | CAI | sing | 1.40Å | 1.36Å | Aromatic |
| CAI | CAO | doub | 1.38Å | 1.38Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAR | NAJ | sing | 1.36Å | 1.35Å | Aromatic |
| NAJ | CAQ | doub | 1.31Å | 1.35Å | Aromatic |
| CAS | OAK | sing | 1.35Å | 1.37Å | Aromatic |
| OAK | CAQ | sing | 1.35Å | 1.34Å | Aromatic |
| CAL | CAS | doub | 1.39Å | 1.38Å | Aromatic |
| CAO | CAM | sing | 1.39Å | 1.41Å | Aromatic |
| CAN | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAP | sing | 1.48Å | 1.39Å | Aromatic |
| CAS | CAR | sing | 1.40Å | 1.40Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAM | OAA | HOAA | 109.5° | 114.0° |
| OAA | CAM | CAO | 120.2° | 119.9° |
| OAA | CAM | CAN | 119.9° | 119.9° |
| CLAB | CAL | CAF | 120.5° | 120.0° |
| CLAB | CAL | CAS | 117.4° | 120.1° |
| IAC | CAN | CAH | 124.3° | 119.9° |
| IAC | CAN | CAM | 120.2° | 120.0° |
| IAD | CAO | CAI | 116.4° | 120.0° |
| IAD | CAO | CAM | 120.9° | 119.9° |
| CAF | CAE | CAG | 120.4° | 120.4° |
| CAF | CAE | HAE | 119.8° | 119.8° |
| CAE | CAF | CAL | 118.5° | 120.5° |
| CAE | CAF | HAF | 120.8° | 119.7° |
| CAG | CAE | HAE | 119.7° | 119.8° |
| CAE | CAG | CAR | 120.6° | 119.8° |
| CAE | CAG | HAG | 119.7° | 120.1° |
| CAL | CAF | HAF | 120.8° | 119.8° |
| CAF | CAL | CAS | 122.1° | 119.9° |
| CAR | CAG | HAG | 119.7° | 120.1° |
| CAG | CAR | NAJ | 135.2° | 133.6° |
| CAG | CAR | CAS | 118.7° | 119.7° |
| CAP | CAH | CAN | 124.7° | 119.9° |
| CAP | CAH | HAH | 117.7° | 120.0° |
| CAH | CAP | CAI | 118.8° | 119.8° |
| CAH | CAP | CAQ | 116.1° | 120.1° |
| CAN | CAH | HAH | 117.7° | 120.1° |
| CAH | CAN | CAM | 115.5° | 120.1° |
| CAP | CAI | CAO | 118.5° | 119.9° |
| CAP | CAI | HAI | 120.8° | 120.0° |
| CAI | CAP | CAQ | 125.0° | 120.1° |
| CAO | CAI | HAI | 120.8° | 120.0° |
| CAI | CAO | CAM | 122.6° | 120.1° |
| CAR | NAJ | CAQ | 108.3° | 108.7° |
| NAJ | CAR | CAS | 106.1° | 106.7° |
| NAJ | CAQ | OAK | 111.0° | 110.0° |
| NAJ | CAQ | CAP | 130.9° | 125.0° |
| CAS | OAK | CAQ | 105.8° | 108.1° |
| OAK | CAS | CAL | 131.6° | 133.8° |
| OAK | CAS | CAR | 108.7° | 106.5° |
| OAK | CAQ | CAP | 118.1° | 125.0° |
| CAL | CAS | CAR | 119.7° | 119.8° |
| CAO | CAM | CAN | 119.9° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAM | CAN | IAC | 1.6° | 0.0° |
| OAA | CAM | CAO | IAD | 0.3° | 0.1° |
| OAA | CAM | CAN | CAH | 179.4° | 180.0° |
| OAA | CAM | CAO | CAI | 179.2° | 180.0° |
| OAA | CAM | CAO | CAN | 179.6° | 179.5° |
| HOAA | OAA | CAM | CAO | 180.0° | 89.5° |
| HOAA | OAA | CAM | CAN | 0.3° | 90.0° |
| CLAB | CAL | CAF | CAE | 179.3° | 179.9° |
| CLAB | CAL | CAF | CAS | 179.5° | 180.0° |
| CLAB | CAL | CAF | HAF | 0.8° | 0.0° |
| CLAB | CAL | CAS | OAK | 0.2° | 0.1° |
| CLAB | CAL | CAS | CAR | 180.0° | 179.7° |
| IAC | CAN | CAH | CAP | 178.0° | 179.8° |
| IAC | CAN | CAH | CAM | 177.8° | 180.0° |
| IAC | CAN | CAH | HAH | 1.9° | 0.1° |
| IAC | CAN | CAM | CAO | 178.8° | 179.5° |
| IAD | CAO | CAI | CAP | 179.8° | 179.7° |
| IAD | CAO | CAI | CAM | 179.5° | 180.0° |
| IAD | CAO | CAI | HAI | 0.2° | 0.0° |
| IAD | CAO | CAM | CAN | 179.3° | 179.4° |
| CAF | CAE | CAG | HAE | 180.0° | 179.7° |
| CAE | CAF | CAL | HAF | 180.0° | 179.9° |
| CAF | CAE | CAG | CAR | 1.6° | 0.4° |
| CAF | CAE | CAG | HAG | 178.4° | 179.7° |
| CAE | CAF | CAL | CAS | 1.3° | 0.1° |
| CAG | CAE | CAF | CAL | 1.8° | 0.1° |
| CAG | CAE | CAF | HAF | 178.2° | 180.0° |
| CAE | CAG | CAR | HAG | 180.0° | 179.9° |
| CAE | CAG | CAR | NAJ | 179.8° | 180.0° |
| CAE | CAG | CAR | CAS | 0.8° | 0.7° |
| HAE | CAE | CAF | CAL | 178.2° | 179.8° |
| HAE | CAE | CAF | HAF | 1.8° | 0.3° |
| HAE | CAE | CAG | CAR | 178.4° | 180.0° |
| HAE | CAE | CAG | HAG | 1.6° | 0.1° |
| CAF | CAL | CAS | OAK | 179.3° | 180.0° |
| CAF | CAL | CAS | CAR | 0.5° | 0.4° |
| HAF | CAF | CAL | CAS | 178.7° | 180.0° |
| CAG | CAR | NAJ | CAS | 179.4° | 179.4° |
| CAG | CAR | NAJ | CAQ | 179.8° | 179.9° |
| CAG | CAR | CAS | OAK | 179.6° | 179.6° |
| CAG | CAR | CAS | CAL | 0.3° | 0.7° |
| HAG | CAG | CAR | NAJ | 0.2° | 0.1° |
| HAG | CAG | CAR | CAS | 179.2° | 179.4° |
| CAP | CAH | CAN | HAH | 180.0° | 179.7° |
| CAH | CAP | CAI | CAQ | 179.2° | 180.0° |
| CAH | CAP | CAI | CAO | 0.0° | 0.0° |
| CAH | CAP | CAI | HAI | 180.0° | 179.7° |
| CAH | CAP | CAQ | NAJ | 27.8° | 180.0° |
| CAH | CAP | CAQ | OAK | 150.3° | 0.9° |
| CAP | CAH | CAN | CAM | 0.3° | 0.3° |
| CAN | CAH | CAP | CAI | 0.2° | 0.0° |
| CAH | CAN | CAM | CAO | 0.9° | 0.5° |
| CAN | CAH | CAP | CAQ | 179.5° | 180.0° |
| HAH | CAH | CAP | CAI | 179.8° | 179.8° |
| HAH | CAH | CAN | CAM | 179.7° | 180.0° |
| HAH | CAH | CAP | CAQ | 0.5° | 0.3° |
| CAP | CAI | CAO | HAI | 180.0° | 179.7° |
| CAI | CAP | CAQ | NAJ | 151.4° | 0.1° |
| CAI | CAP | CAQ | OAK | 30.5° | 179.2° |
| CAP | CAI | CAO | CAM | 0.7° | 0.3° |
| CAI | CAO | CAM | CAN | 1.2° | 0.5° |
| CAO | CAI | CAP | CAQ | 179.2° | 180.0° |
| HAI | CAI | CAO | CAM | 179.3° | 180.0° |
| HAI | CAI | CAP | CAQ | 0.8° | 0.3° |
| NAJ | CAR | CAS | OAK | 0.1° | 0.2° |
| CAR | NAJ | CAQ | OAK | 1.2° | 0.8° |
| NAJ | CAR | CAS | CAL | 179.8° | 179.9° |
| CAR | NAJ | CAQ | CAP | 179.4° | 180.0° |
| NAJ | CAQ | OAK | CAS | 1.1° | 0.7° |
| NAJ | CAQ | OAK | CAP | 178.4° | 179.2° |
| CAQ | NAJ | CAR | CAS | 0.8° | 0.6° |
| OAK | CAS | CAL | CAR | 179.8° | 179.6° |
| CAS | OAK | CAQ | CAP | 179.6° | 179.9° |
| CAQ | OAK | CAS | CAL | 179.5° | 179.4° |
| CAQ | OAK | CAS | CAR | 0.6° | 0.3° |
