CIH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CLAE | CAS | sing | 1.74Å | 1.73Å | |
| CAS | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | CAV | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | CAV | doub | 1.39Å | 1.41Å | Aromatic |
| CAV | CAW | sing | 1.48Å | 1.41Å | Aromatic |
| CAW | CAT | doub | 1.39Å | 1.41Å | Aromatic |
| CAW | CAM | sing | 1.39Å | 1.40Å | Aromatic |
| CAT | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CLAF | sing | 1.74Å | 1.72Å | |
| CAN | CAU | doub | 1.39Å | 1.40Å | Aromatic |
| CAM | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAU | sing | 1.39Å | 1.39Å | Aromatic |
| CAU | NAO | sing | 1.40Å | 1.33Å | |
| NAO | CAQ | sing | 1.35Å | 1.34Å | |
| CAQ | OAC | doub | 1.22Å | 1.24Å | |
| CAQ | CAR | sing | 1.47Å | 1.52Å | |
| CAR | CAG | sing | 1.43Å | 1.43Å | |
| CAR | CAP | doub | 1.36Å | 1.51Å | |
| CAG | NAA | trip | 1.14Å | 1.16Å | |
| CAP | CAB | sing | 1.51Å | 1.53Å | |
| CAP | OAD | sing | 1.34Å | 1.37Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| NAO | HNAO | sing | 0.97Å | 1.00Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CLAE | CAS | CAJ | 119.4° | 120.1° |
| CLAE | CAS | CAV | 120.2° | 120.1° |
| CAJ | CAS | CAV | 120.4° | 119.8° |
| CAS | CAJ | CAH | 120.3° | 120.1° |
| CAS | CAJ | HAJ | 119.8° | 119.9° |
| CAS | CAV | CAL | 118.7° | 119.7° |
| CAS | CAV | CAW | 125.3° | 120.2° |
| CAJ | CAH | CAI | 119.9° | 120.2° |
| CAH | CAJ | HAJ | 119.8° | 119.9° |
| CAJ | CAH | HAH | 120.0° | 119.9° |
| CAH | CAI | CAL | 120.1° | 120.1° |
| CAI | CAH | HAH | 120.0° | 119.9° |
| CAH | CAI | HAI | 119.9° | 119.9° |
| CAI | CAL | CAV | 120.4° | 119.9° |
| CAL | CAI | HAI | 119.9° | 119.9° |
| CAI | CAL | HAL | 119.8° | 120.1° |
| CAL | CAV | CAW | 115.8° | 120.1° |
| CAV | CAL | HAL | 119.8° | 120.0° |
| CAV | CAW | CAT | 123.6° | 120.0° |
| CAV | CAW | CAM | 118.1° | 120.1° |
| CAT | CAW | CAM | 118.1° | 119.9° |
| CAW | CAT | CAN | 120.9° | 119.9° |
| CAW | CAT | CLAF | 121.1° | 120.1° |
| CAW | CAM | CAK | 121.2° | 120.0° |
| CAW | CAM | HAM | 119.4° | 120.0° |
| CAN | CAT | CLAF | 118.0° | 120.0° |
| CAT | CAN | CAU | 120.1° | 120.0° |
| CAT | CAN | HAN | 119.9° | 120.0° |
| CAN | CAU | CAK | 119.3° | 120.1° |
| CAN | CAU | NAO | 124.3° | 120.0° |
| CAU | CAN | HAN | 119.9° | 120.0° |
| CAM | CAK | CAU | 120.3° | 120.1° |
| CAK | CAM | HAM | 119.4° | 120.0° |
| CAM | CAK | HAK | 119.8° | 120.0° |
| CAK | CAU | NAO | 116.2° | 120.0° |
| CAU | CAK | HAK | 119.9° | 119.9° |
| CAU | NAO | CAQ | 122.6° | 120.0° |
| CAU | NAO | HNAO | 118.7° | 120.0° |
| NAO | CAQ | OAC | 125.3° | 120.0° |
| NAO | CAQ | CAR | 115.5° | 120.0° |
| CAQ | NAO | HNAO | 118.7° | 119.9° |
| OAC | CAQ | CAR | 119.2° | 120.1° |
| CAQ | CAR | CAG | 118.8° | 120.1° |
| CAQ | CAR | CAP | 119.9° | 120.0° |
| CAG | CAR | CAP | 121.3° | 119.9° |
| CAR | CAG | NAA | 179.7° | 179.9° |
| CAR | CAP | CAB | 120.7° | 120.0° |
| CAR | CAP | OAD | 118.2° | 120.0° |
| CAB | CAP | OAD | 121.0° | 120.0° |
| CAP | CAB | HAB | 109.5° | 109.5° |
| CAP | CAB | HABA | 109.4° | 109.5° |
| CAP | CAB | HABB | 109.4° | 109.4° |
| CAP | OAD | HOAD | 109.5° | 116.9° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CLAE | CAS | CAJ | CAV | 178.6° | 179.8° |
| CLAE | CAS | CAJ | CAH | 179.9° | 179.9° |
| CLAE | CAS | CAV | CAL | 178.6° | 179.7° |
| CLAE | CAS | CAV | CAW | 4.2° | 0.1° |
| CLAE | CAS | CAJ | HAJ | 0.1° | 0.0° |
| CAS | CAJ | CAH | HAJ | 180.0° | 180.0° |
| CAS | CAJ | CAH | CAI | 0.2° | 0.0° |
| CAJ | CAS | CAV | CAL | 2.8° | 0.5° |
| CAJ | CAS | CAV | CAW | 177.2° | 179.7° |
| CAS | CAJ | CAH | HAH | 179.7° | 180.0° |
| CAV | CAS | CAJ | CAH | 1.5° | 0.3° |
| CAS | CAV | CAL | CAI | 2.9° | 0.5° |
| CAS | CAV | CAL | CAW | 174.9° | 179.7° |
| CAS | CAV | CAW | CAT | 122.9° | 65.0° |
| CAS | CAV | CAW | CAM | 62.6° | 115.2° |
| CAV | CAS | CAJ | HAJ | 178.5° | 179.8° |
| CAS | CAV | CAL | HAL | 177.1° | 179.7° |
| CAJ | CAH | CAI | HAH | 180.0° | 180.0° |
| CAJ | CAH | CAI | CAL | 0.3° | 0.0° |
| CAJ | CAH | CAI | HAI | 179.7° | 179.9° |
| CAH | CAI | CAL | HAI | 180.0° | 179.9° |
| CAH | CAI | CAL | CAV | 1.7° | 0.3° |
| CAI | CAH | CAJ | HAJ | 179.8° | 180.0° |
| CAH | CAI | CAL | HAL | 178.4° | 180.0° |
| CAI | CAL | CAV | HAL | 180.0° | 179.7° |
| CAI | CAL | CAV | CAW | 177.8° | 179.7° |
| CAL | CAI | CAH | HAH | 179.7° | 180.0° |
| CAL | CAV | CAW | CAT | 62.6° | 114.8° |
| CAL | CAV | CAW | CAM | 111.9° | 65.0° |
| CAV | CAL | CAI | HAI | 178.3° | 179.8° |
| CAV | CAW | CAT | CAM | 174.5° | 179.8° |
| CAV | CAW | CAT | CAN | 177.0° | 180.0° |
| CAV | CAW | CAT | CLAF | 4.9° | 0.0° |
| CAV | CAW | CAM | CAK | 177.1° | 180.0° |
| CAW | CAV | CAL | HAL | 2.2° | 0.0° |
| CAV | CAW | CAM | HAM | 3.0° | 0.1° |
| CAW | CAT | CAN | CLAF | 178.1° | 180.0° |
| CAW | CAT | CAN | CAU | 1.2° | 0.1° |
| CAT | CAW | CAM | CAK | 2.2° | 0.2° |
| CAW | CAT | CAN | HAN | 178.8° | 180.0° |
| CAT | CAW | CAM | HAM | 177.8° | 179.7° |
| CAM | CAW | CAT | CAN | 2.5° | 0.2° |
| CAM | CAW | CAT | CLAF | 179.4° | 179.8° |
| CAW | CAM | CAK | HAM | 180.0° | 179.9° |
| CAW | CAM | CAK | CAU | 0.6° | 0.1° |
| CAW | CAM | CAK | HAK | 179.4° | 179.9° |
| CAT | CAN | CAU | HAN | 180.0° | 180.0° |
| CAT | CAN | CAU | CAK | 0.5° | 0.3° |
| CAT | CAN | CAU | NAO | 176.4° | 180.0° |
| CLAF | CAT | CAN | CAU | 179.4° | 180.0° |
| CLAF | CAT | CAN | HAN | 0.6° | 0.0° |
| CAN | CAU | CAK | CAM | 0.8° | 0.3° |
| CAN | CAU | CAK | NAO | 176.3° | 179.7° |
| CAN | CAU | NAO | CAQ | 39.3° | 146.7° |
| CAN | CAU | CAK | HAK | 179.3° | 179.7° |
| CAN | CAU | NAO | HNAO | 140.7° | 33.4° |
| CAM | CAK | CAU | HAK | 180.0° | 180.0° |
| CAM | CAK | CAU | NAO | 177.0° | 179.9° |
| CAK | CAU | NAO | CAQ | 136.7° | 33.6° |
| CAK | CAU | CAN | HAN | 179.6° | 179.7° |
| CAU | CAK | CAM | HAM | 179.4° | 180.0° |
| CAK | CAU | NAO | HNAO | 43.3° | 146.3° |
| CAU | NAO | CAQ | HNAO | 180.0° | 179.9° |
| CAU | NAO | CAQ | OAC | 6.1° | 5.4° |
| CAU | NAO | CAQ | CAR | 176.2° | 174.7° |
| NAO | CAU | CAN | HAN | 3.6° | 0.0° |
| NAO | CAU | CAK | HAK | 3.0° | 0.0° |
| NAO | CAQ | OAC | CAR | 177.6° | 179.9° |
| NAO | CAQ | CAR | CAG | 178.0° | 0.0° |
| NAO | CAQ | CAR | CAP | 2.5° | 180.0° |
| OAC | CAQ | CAR | CAG | 0.1° | 179.9° |
| OAC | CAQ | CAR | CAP | 179.6° | 0.0° |
| OAC | CAQ | NAO | HNAO | 173.9° | 174.7° |
| CAQ | CAR | CAG | CAP | 179.5° | 180.0° |
| CAQ | CAR | CAG | NAA | 36.4° | 26.0° |
| CAQ | CAR | CAP | CAB | 179.1° | 180.0° |
| CAQ | CAR | CAP | OAD | 1.2° | 0.0° |
| CAR | CAQ | NAO | HNAO | 3.8° | 5.2° |
| CAG | CAR | CAP | CAB | 1.3° | 0.0° |
| CAG | CAR | CAP | OAD | 179.3° | 180.0° |
| CAP | CAR | CAG | NAA | 144.1° | 154.0° |
| CAR | CAP | CAB | OAD | 177.9° | 180.0° |
| CAR | CAP | CAB | HAB | 14.4° | 90.0° |
| CAR | CAP | CAB | HABA | 105.7° | 150.0° |
| CAR | CAP | CAB | HABB | 134.3° | 30.0° |
| CAR | CAP | OAD | HOAD | 156.4° | 180.0° |
| CAP | CAB | HAB | HABA | 120.0° | 120.0° |
| CAP | CAB | HAB | HABB | 120.0° | 120.0° |
| CAP | CAB | HABA | HABB | 120.0° | 119.9° |
| CAB | CAP | OAD | HOAD | 25.7° | 0.0° |
| OAD | CAP | CAB | HAB | 167.8° | 90.1° |
| OAD | CAP | CAB | HABA | 72.2° | 30.0° |
| OAD | CAP | CAB | HABB | 47.8° | 149.9° |
| HAJ | CAJ | CAH | HAH | 0.3° | 0.0° |
| HAH | CAH | CAI | HAI | 0.4° | 0.0° |
| HAI | CAI | CAL | HAL | 1.7° | 0.1° |
| HAM | CAM | CAK | HAK | 0.6° | 0.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
