I9H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAC | doub | 1.40Å | 1.37Å | Aromatic |
| CAL | CAR | doub | 1.38Å | 1.43Å | Aromatic |
| CAR | CL1 | sing | 1.74Å | 1.70Å | |
| CAR | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAC | sing | 1.40Å | 1.40Å | Aromatic |
| CAC | CAA | sing | 1.47Å | 1.38Å | |
| CAA | NAD | doub | 1.29Å | 1.34Å | |
| CAA | CAB | sing | 1.51Å | 1.51Å | |
| NAD | NAI | sing | 1.39Å | 1.26Å | |
| CAB | NAF | sing | 1.47Å | 1.54Å | |
| CAB | CAE | sing | 1.54Å | 1.48Å | |
| NAF | CAK | sing | 1.46Å | 1.52Å | |
| NAF | CAJ | sing | 1.35Å | 1.35Å | |
| CAK | CAQ | sing | 1.53Å | 1.53Å | |
| CAJ | OAP | doub | 1.21Å | 1.24Å | |
| CAJ | CAO | sing | 1.51Å | 1.57Å | |
| CAO | OAU | sing | 1.43Å | 1.46Å | |
| CAE | NAI | sing | 1.47Å | 1.46Å | |
| NAI | CAN | sing | 1.37Å | 1.37Å | |
| CAN | NAT | doub | 1.32Å | 1.36Å | |
| CAN | NAS | sing | 1.37Å | 1.36Å | |
| NAT | CAX | sing | 1.35Å | 1.37Å | |
| CAX | NBA | trip | 1.14Å | 1.17Å | |
| NAS | CAW | sing | 1.40Å | 1.35Å | |
| CAW | CAY | sing | 1.39Å | 1.37Å | Aromatic |
| CAW | CAZ | doub | 1.39Å | 1.42Å | Aromatic |
| CAY | CBB | doub | 1.39Å | 1.41Å | Aromatic |
| CAZ | CBC | sing | 1.38Å | 1.42Å | Aromatic |
| CBC | CBD | doub | 1.38Å | 1.41Å | Aromatic |
| CBD | CBB | sing | 1.39Å | 1.40Å | Aromatic |
| CBB | OBE | sing | 1.36Å | 1.39Å | |
| OBE | CBF | sing | 1.43Å | 1.49Å | |
| CBF | FBH | sing | 1.40Å | 1.37Å | |
| CBF | FBG | sing | 1.40Å | 1.30Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAE | HAE1 | sing | 1.09Å | 1.10Å | |
| CAE | HAE2 | sing | 1.09Å | 1.10Å | |
| CAK | HAK1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK2 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ1 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ2 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ3 | sing | 1.09Å | 1.10Å | |
| CAO | HAO1 | sing | 1.09Å | 1.10Å | |
| CAO | HAO2 | sing | 1.09Å | 1.10Å | |
| OAU | HAU | sing | 0.97Å | 0.95Å | |
| NAS | HAS | sing | 0.97Å | 1.00Å | |
| CAY | HAY | sing | 1.08Å | 1.08Å | |
| CAZ | HAZ | sing | 1.08Å | 1.08Å | |
| CBC | HBC | sing | 1.08Å | 1.08Å | |
| CBD | HBD | sing | 1.08Å | 1.08Å | |
| CBF | HBF | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | CAG | CAC | 123.1° | 119.8° |
| CAG | CAL | CAR | 117.0° | 120.2° |
| CAL | CAG | HAG | 118.5° | 120.1° |
| CAG | CAL | HAL | 121.5° | 119.9° |
| CAG | CAC | CAH | 118.5° | 119.7° |
| CAG | CAC | CAA | 117.7° | 120.1° |
| CAC | CAG | HAG | 118.4° | 120.1° |
| CAL | CAR | CL1 | 115.5° | 119.8° |
| CAL | CAR | CAM | 120.5° | 120.3° |
| CAR | CAL | HAL | 121.5° | 120.0° |
| CL1 | CAR | CAM | 123.8° | 119.9° |
| CAR | CAM | CAH | 119.7° | 120.2° |
| CAR | CAM | HAM | 120.2° | 119.9° |
| CAM | CAH | CAC | 121.1° | 119.8° |
| CAH | CAM | HAM | 120.2° | 119.9° |
| CAM | CAH | HAH | 119.4° | 120.1° |
| CAH | CAC | CAA | 123.8° | 120.1° |
| CAC | CAH | HAH | 119.5° | 120.1° |
| CAC | CAA | NAD | 127.2° | 125.3° |
| CAC | CAA | CAB | 125.1° | 125.2° |
| NAD | CAA | CAB | 107.6° | 109.5° |
| CAA | NAD | NAI | 112.5° | 114.1° |
| CAA | CAB | NAF | 116.6° | 110.5° |
| CAA | CAB | CAE | 103.8° | 103.9° |
| CAA | CAB | HAB | 109.8° | 110.6° |
| NAD | NAI | CAE | 113.4° | 108.9° |
| NAD | NAI | CAN | 120.5° | 125.6° |
| NAF | CAB | CAE | 106.7° | 110.5° |
| CAB | NAF | CAK | 115.9° | 120.0° |
| CAB | NAF | CAJ | 120.4° | 120.0° |
| NAF | CAB | HAB | 109.5° | 110.5° |
| CAB | CAE | NAI | 102.5° | 103.5° |
| CAE | CAB | HAB | 110.2° | 110.7° |
| CAB | CAE | HAE1 | 111.2° | 110.6° |
| CAB | CAE | HAE2 | 111.2° | 110.6° |
| CAK | NAF | CAJ | 123.0° | 120.0° |
| NAF | CAK | CAQ | 114.9° | 109.4° |
| NAF | CAK | HAK1 | 108.1° | 109.4° |
| NAF | CAK | HAK2 | 108.1° | 109.5° |
| NAF | CAJ | OAP | 120.3° | 120.0° |
| NAF | CAJ | CAO | 118.8° | 120.0° |
| CAQ | CAK | HAK1 | 108.1° | 109.5° |
| CAQ | CAK | HAK2 | 108.1° | 109.5° |
| CAK | CAQ | HAQ1 | 109.5° | 109.5° |
| CAK | CAQ | HAQ2 | 109.4° | 109.5° |
| CAK | CAQ | HAQ3 | 109.5° | 109.5° |
| OAP | CAJ | CAO | 120.8° | 120.0° |
| CAJ | CAO | OAU | 114.4° | 109.5° |
| CAJ | CAO | HAO1 | 108.3° | 109.5° |
| CAJ | CAO | HAO2 | 108.2° | 109.5° |
| OAU | CAO | HAO1 | 108.2° | 109.5° |
| OAU | CAO | HAO2 | 108.2° | 109.5° |
| CAO | OAU | HAU | 109.5° | 114.0° |
| CAE | NAI | CAN | 124.6° | 125.5° |
| NAI | CAE | HAE1 | 111.2° | 110.4° |
| NAI | CAE | HAE2 | 111.2° | 110.8° |
| NAI | CAN | NAT | 120.7° | 120.0° |
| NAI | CAN | NAS | 110.7° | 120.0° |
| NAT | CAN | NAS | 128.3° | 120.0° |
| CAN | NAT | CAX | 123.4° | 120.0° |
| CAN | NAS | CAW | 126.4° | 120.0° |
| CAN | NAS | HAS | 116.7° | 120.1° |
| NAT | CAX | NBA | 179.6° | 180.0° |
| NAS | CAW | CAY | 121.0° | 120.0° |
| NAS | CAW | CAZ | 120.3° | 120.0° |
| CAW | NAS | HAS | 116.8° | 120.0° |
| CAY | CAW | CAZ | 118.7° | 119.9° |
| CAW | CAY | CBB | 121.0° | 119.9° |
| CAW | CAY | HAY | 119.5° | 120.0° |
| CAW | CAZ | CBC | 121.5° | 120.1° |
| CAW | CAZ | HAZ | 119.3° | 120.0° |
| CAY | CBB | CBD | 120.8° | 120.0° |
| CAY | CBB | OBE | 117.3° | 120.0° |
| CBB | CAY | HAY | 119.5° | 120.1° |
| CAZ | CBC | CBD | 118.5° | 120.1° |
| CBC | CAZ | HAZ | 119.3° | 119.9° |
| CAZ | CBC | HBC | 120.7° | 120.0° |
| CBC | CBD | CBB | 119.4° | 120.0° |
| CBD | CBC | HBC | 120.8° | 119.9° |
| CBC | CBD | HBD | 120.3° | 120.0° |
| CBD | CBB | OBE | 121.9° | 120.0° |
| CBB | CBD | HBD | 120.3° | 119.9° |
| CBB | OBE | CBF | 114.6° | 117.0° |
| OBE | CBF | FBH | 107.1° | 109.5° |
| OBE | CBF | FBG | 100.3° | 109.4° |
| OBE | CBF | HBF | 111.0° | 109.5° |
| FBH | CBF | FBG | 110.1° | 109.5° |
| FBH | CBF | HBF | 113.0° | 109.5° |
| FBG | CBF | HBF | 114.4° | 109.5° |
| HAE1 | CAE | HAE2 | 109.4° | 110.7° |
| HAK1 | CAK | HAK2 | 109.5° | 109.5° |
| HAQ1 | CAQ | HAQ2 | 109.5° | 109.5° |
| HAQ1 | CAQ | HAQ3 | 109.4° | 109.4° |
| HAQ2 | CAQ | HAQ3 | 109.5° | 109.4° |
| HAO1 | CAO | HAO2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAG | CAC | HAG | 180.0° | 179.7° |
| CAG | CAL | CAR | HAL | 180.0° | 179.9° |
| CAG | CAL | CAR | CL1 | 178.1° | 180.0° |
| CAG | CAL | CAR | CAM | 3.0° | 0.0° |
| CAL | CAG | CAC | CAH | 1.0° | 0.0° |
| CAL | CAG | CAC | CAA | 178.9° | 180.0° |
| CAC | CAG | CAL | CAR | 1.5° | 0.0° |
| CAG | CAC | CAH | CAM | 1.9° | 0.0° |
| CAG | CAC | CAH | CAA | 177.7° | 180.0° |
| CAG | CAC | CAA | NAD | 10.1° | 1.7° |
| CAG | CAC | CAA | CAB | 166.0° | 178.0° |
| CAC | CAG | CAL | HAL | 178.5° | 179.9° |
| CAG | CAC | CAH | HAH | 178.1° | 179.9° |
| CAL | CAR | CL1 | CAM | 175.0° | 180.0° |
| CAL | CAR | CAM | CAH | 3.9° | 0.0° |
| CAR | CAL | CAG | HAG | 178.5° | 179.7° |
| CAL | CAR | CAM | HAM | 176.1° | 180.0° |
| CL1 | CAR | CAM | CAH | 178.6° | 180.0° |
| CL1 | CAR | CAL | HAL | 1.9° | 0.1° |
| CL1 | CAR | CAM | HAM | 1.3° | 0.0° |
| CAR | CAM | CAH | HAM | 180.0° | 179.9° |
| CAR | CAM | CAH | CAC | 3.4° | 0.0° |
| CAM | CAR | CAL | HAL | 177.0° | 179.9° |
| CAR | CAM | CAH | HAH | 176.6° | 179.9° |
| CAM | CAH | CAC | HAH | 180.0° | 179.9° |
| CAM | CAH | CAC | CAA | 179.6° | 180.0° |
| CAH | CAC | CAA | NAD | 172.2° | 178.3° |
| CAH | CAC | CAA | CAB | 11.7° | 2.1° |
| CAH | CAC | CAG | HAG | 179.0° | 179.7° |
| CAC | CAH | CAM | HAM | 176.6° | 180.0° |
| CAC | CAA | NAD | CAB | 176.7° | 179.7° |
| CAC | CAA | NAD | NAI | 174.6° | 179.9° |
| CAC | CAA | CAB | NAF | 64.8° | 61.5° |
| CAC | CAA | CAB | CAE | 178.2° | 180.0° |
| CAA | CAC | CAG | HAG | 1.1° | 0.2° |
| CAA | CAC | CAH | HAH | 0.4° | 0.1° |
| CAC | CAA | CAB | HAB | 60.4° | 61.2° |
| NAD | CAA | CAB | NAF | 118.4° | 118.8° |
| NAD | CAA | CAB | CAE | 1.5° | 0.3° |
| CAA | NAD | NAI | CAE | 5.0° | 0.1° |
| CAA | NAD | NAI | CAN | 172.0° | 180.0° |
| NAD | CAA | CAB | HAB | 116.3° | 118.5° |
| CAB | CAA | NAD | NAI | 2.0° | 0.2° |
| CAA | CAB | NAF | CAE | 115.4° | 114.5° |
| CAA | CAB | NAF | HAB | 125.4° | 122.7° |
| CAA | CAB | CAE | HAB | 117.5° | 118.7° |
| CAA | CAB | NAF | CAK | 136.0° | 53.4° |
| CAA | CAB | NAF | CAJ | 53.3° | 126.5° |
| CAA | CAB | CAE | NAI | 3.8° | 0.2° |
| CAA | CAB | CAE | HAE1 | 122.7° | 118.5° |
| CAA | CAB | CAE | HAE2 | 115.1° | 118.5° |
| NAD | NAI | CAE | CAB | 5.6° | 0.1° |
| NAD | NAI | CAE | CAN | 166.4° | 180.0° |
| NAD | NAI | CAN | NAT | 177.0° | 179.9° |
| NAD | NAI | CAN | NAS | 3.3° | 0.1° |
| NAD | NAI | CAE | HAE1 | 124.4° | 118.5° |
| NAD | NAI | CAE | HAE2 | 113.3° | 118.5° |
| NAF | CAB | CAE | HAB | 118.8° | 122.7° |
| CAB | NAF | CAK | CAJ | 170.5° | 179.9° |
| CAB | NAF | CAK | CAQ | 80.1° | 96.8° |
| CAB | NAF | CAJ | OAP | 12.0° | 0.1° |
| CAB | NAF | CAJ | CAO | 170.7° | 180.0° |
| NAF | CAB | CAE | NAI | 127.5° | 118.8° |
| NAF | CAB | CAE | HAE1 | 113.6° | 122.9° |
| NAF | CAB | CAE | HAE2 | 8.6° | 0.1° |
| CAB | NAF | CAK | HAK1 | 40.7° | 143.2° |
| CAB | NAF | CAK | HAK2 | 159.1° | 23.2° |
| CAE | CAB | NAF | CAK | 108.7° | 61.1° |
| CAE | CAB | NAF | CAJ | 62.0° | 119.0° |
| CAB | CAE | NAI | HAE1 | 118.9° | 118.4° |
| CAB | CAE | NAI | HAE2 | 118.9° | 118.6° |
| CAB | CAE | NAI | CAN | 172.0° | 179.9° |
| CAB | CAE | HAE1 | HAE2 | 123.2° | 123.0° |
| NAF | CAK | CAQ | HAK1 | 120.8° | 119.9° |
| NAF | CAK | CAQ | HAK2 | 120.8° | 120.0° |
| CAK | NAF | CAJ | OAP | 178.0° | 180.0° |
| CAK | NAF | CAJ | CAO | 0.7° | 0.1° |
| CAK | NAF | CAB | HAB | 10.6° | 176.1° |
| NAF | CAK | HAK1 | HAK2 | 117.5° | 120.0° |
| NAF | CAK | CAQ | HAQ1 | 180.0° | 67.5° |
| NAF | CAK | CAQ | HAQ2 | 60.0° | 52.6° |
| NAF | CAK | CAQ | HAQ3 | 60.0° | 172.6° |
| CAJ | NAF | CAK | CAQ | 90.3° | 83.3° |
| NAF | CAJ | OAP | CAO | 177.3° | 180.0° |
| NAF | CAJ | CAO | OAU | 160.9° | 179.9° |
| CAJ | NAF | CAB | HAB | 178.7° | 3.8° |
| CAJ | NAF | CAK | HAK1 | 148.9° | 36.7° |
| CAJ | NAF | CAK | HAK2 | 30.4° | 156.7° |
| NAF | CAJ | CAO | HAO1 | 78.4° | 60.0° |
| NAF | CAJ | CAO | HAO2 | 40.1° | 59.9° |
| CAQ | CAK | HAK1 | HAK2 | 117.5° | 120.0° |
| CAK | CAQ | HAQ1 | HAQ2 | 120.0° | 120.1° |
| CAK | CAQ | HAQ1 | HAQ3 | 120.0° | 120.0° |
| CAK | CAQ | HAQ2 | HAQ3 | 120.0° | 120.0° |
| OAP | CAJ | CAO | OAU | 16.4° | 0.0° |
| OAP | CAJ | CAO | HAO1 | 104.3° | 120.0° |
| OAP | CAJ | CAO | HAO2 | 137.2° | 120.1° |
| CAJ | CAO | OAU | HAO1 | 120.7° | 120.0° |
| CAJ | CAO | OAU | HAO2 | 120.7° | 120.0° |
| CAJ | CAO | HAO1 | HAO2 | 117.8° | 119.9° |
| CAJ | CAO | OAU | HAU | 7.0° | 180.0° |
| OAU | CAO | HAO1 | HAO2 | 117.8° | 120.0° |
| CAE | NAI | CAN | NAT | 11.4° | 0.1° |
| CAE | NAI | CAN | NAS | 162.2° | 179.9° |
| NAI | CAE | CAB | HAB | 113.7° | 118.5° |
| NAI | CAE | HAE1 | HAE2 | 123.3° | 123.0° |
| NAI | CAN | NAT | NAS | 172.5° | 180.0° |
| NAI | CAN | NAT | CAX | 175.8° | 171.3° |
| NAI | CAN | NAS | CAW | 164.0° | 153.7° |
| CAN | NAI | CAE | HAE1 | 69.1° | 61.5° |
| CAN | NAI | CAE | HAE2 | 53.1° | 61.6° |
| NAI | CAN | NAS | HAS | 16.0° | 26.3° |
| CAN | NAT | CAX | NBA | 156.2° | 117.5° |
| NAT | CAN | NAS | CAW | 23.0° | 26.4° |
| NAT | CAN | NAS | HAS | 157.0° | 153.7° |
| NAS | CAN | NAT | CAX | 3.3° | 8.6° |
| CAN | NAS | CAW | HAS | 180.0° | 180.0° |
| CAN | NAS | CAW | CAY | 117.8° | 144.1° |
| CAN | NAS | CAW | CAZ | 64.3° | 35.6° |
| NAS | CAW | CAY | CAZ | 177.9° | 179.7° |
| NAS | CAW | CAY | CBB | 177.4° | 180.0° |
| NAS | CAW | CAZ | CBC | 179.4° | 180.0° |
| NAS | CAW | CAY | HAY | 2.6° | 0.1° |
| NAS | CAW | CAZ | HAZ | 0.7° | 0.0° |
| CAW | CAY | CBB | HAY | 180.0° | 179.9° |
| CAY | CAW | CAZ | CBC | 1.4° | 0.3° |
| CAW | CAY | CBB | CBD | 0.0° | 0.0° |
| CAW | CAY | CBB | OBE | 178.8° | 179.9° |
| CAY | CAW | NAS | HAS | 62.2° | 35.9° |
| CAY | CAW | CAZ | HAZ | 178.6° | 179.7° |
| CAZ | CAW | CAY | CBB | 0.5° | 0.3° |
| CAW | CAZ | CBC | HAZ | 180.0° | 180.0° |
| CAW | CAZ | CBC | CBD | 3.9° | 0.1° |
| CAZ | CAW | NAS | HAS | 115.7° | 144.4° |
| CAZ | CAW | CAY | HAY | 179.5° | 179.8° |
| CAW | CAZ | CBC | HBC | 176.1° | 180.0° |
| CAY | CBB | CBD | CBC | 2.5° | 0.2° |
| CAY | CBB | CBD | OBE | 178.7° | 180.0° |
| CAY | CBB | OBE | CBF | 151.3° | 180.0° |
| CAY | CBB | CBD | HBD | 177.5° | 179.9° |
| CAZ | CBC | CBD | HBC | 180.0° | 179.9° |
| CAZ | CBC | CBD | CBB | 4.3° | 0.2° |
| CAZ | CBC | CBD | HBD | 175.7° | 179.9° |
| CBC | CBD | CBB | HBD | 180.0° | 179.8° |
| CBC | CBD | CBB | OBE | 178.8° | 179.8° |
| CBD | CBC | CAZ | HAZ | 176.2° | 179.9° |
| CBD | CBB | OBE | CBF | 30.0° | 0.0° |
| CBD | CBB | CAY | HAY | 179.9° | 179.9° |
| CBB | CBD | CBC | HBC | 175.6° | 179.7° |
| CBB | OBE | CBF | FBH | 155.4° | 60.0° |
| CBB | OBE | CBF | FBG | 89.7° | 60.0° |
| OBE | CBB | CAY | HAY | 1.2° | 0.1° |
| OBE | CBB | CBD | HBD | 1.2° | 0.1° |
| CBB | OBE | CBF | HBF | 31.5° | 180.0° |
| OBE | CBF | FBH | FBG | 108.1° | 120.0° |
| OBE | CBF | FBH | HBF | 122.6° | 120.0° |
| OBE | CBF | FBG | HBF | 118.8° | 120.0° |
| FBH | CBF | FBG | HBF | 128.5° | 120.0° |
| HAG | CAG | CAL | HAL | 1.5° | 0.3° |
| HAM | CAM | CAH | HAH | 3.4° | 0.1° |
| HAB | CAB | CAE | HAE1 | 5.2° | 0.2° |
| HAB | CAB | CAE | HAE2 | 127.4° | 122.8° |
| HAK1 | CAK | CAQ | HAQ1 | 59.2° | 172.6° |
| HAK1 | CAK | CAQ | HAQ2 | 179.2° | 67.3° |
| HAK1 | CAK | CAQ | HAQ3 | 60.8° | 52.6° |
| HAK2 | CAK | CAQ | HAQ1 | 59.2° | 52.5° |
| HAK2 | CAK | CAQ | HAQ2 | 60.8° | 172.6° |
| HAK2 | CAK | CAQ | HAQ3 | 179.2° | 67.4° |
| HAQ1 | CAQ | HAQ2 | HAQ3 | 120.0° | 120.0° |
| HAO1 | CAO | OAU | HAU | 113.7° | 60.0° |
| HAO2 | CAO | OAU | HAU | 127.7° | 60.0° |
| HAZ | CAZ | CBC | HBC | 3.8° | 0.0° |
| HBC | CBC | CBD | HBD | 4.4° | 0.0° |
