3X3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAA | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | CAC | doub | 1.39Å | 1.40Å | Aromatic |
| CAA | CAG | doub | 1.38Å | 1.38Å | Aromatic |
| CAG | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAI | doub | 1.38Å | 1.37Å | Aromatic |
| CAI | CAC | sing | 1.39Å | 1.37Å | Aromatic |
| CAC | NAD | sing | 1.40Å | 1.32Å | |
| NAD | NAJ | sing | 1.40Å | 1.31Å | Aromatic |
| NAD | NAE | sing | 1.29Å | 1.27Å | Aromatic |
| NAJ | CAK | doub | 1.32Å | 1.32Å | Aromatic |
| NAE | NAF | doub | 1.29Å | 1.27Å | Aromatic |
| NAF | CAK | sing | 1.34Å | 1.34Å | Aromatic |
| CAK | CAN | sing | 1.48Å | 1.34Å | |
| CAN | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | CAV | doub | 1.40Å | 1.41Å | Aromatic |
| CAO | CAP | doub | 1.38Å | 1.38Å | Aromatic |
| CAP | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CAW | doub | 1.38Å | 1.37Å | Aromatic |
| CAW | CAV | sing | 1.39Å | 1.38Å | Aromatic |
| CAV | OAU | sing | 1.36Å | 1.36Å | |
| OAU | CAT | sing | 1.43Å | 1.45Å | |
| CAT | CAS | sing | 1.51Å | 1.51Å | |
| CAS | OAR | sing | 1.34Å | 1.21Å | Aromatic |
| CAS | CAM | doub | 1.35Å | 1.33Å | Aromatic |
| CAM | CAL | sing | 1.41Å | 1.34Å | Aromatic |
| CAQ | CAL | doub | 1.34Å | 1.31Å | Aromatic |
| CAQ | OAR | sing | 1.34Å | 1.44Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| CAW | HAW | sing | 1.08Å | 1.08Å | |
| CAT | HAT1 | sing | 1.09Å | 1.10Å | |
| CAT | HAT2 | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAB | CAC | 120.4° | 120.0° |
| CAB | CAA | CAG | 119.0° | 120.0° |
| CAA | CAB | HAB | 119.8° | 120.0° |
| CAB | CAA | HAA | 120.5° | 120.0° |
| CAB | CAC | CAI | 120.3° | 119.8° |
| CAB | CAC | NAD | 119.9° | 120.1° |
| CAC | CAB | HAB | 119.8° | 120.0° |
| CAA | CAG | CAH | 119.8° | 120.2° |
| CAG | CAA | HAA | 120.5° | 120.0° |
| CAA | CAG | HAG | 120.1° | 119.8° |
| CAG | CAH | CAI | 121.4° | 120.1° |
| CAH | CAG | HAG | 120.1° | 120.0° |
| CAG | CAH | HAH | 119.3° | 120.0° |
| CAH | CAI | CAC | 119.1° | 119.9° |
| CAI | CAH | HAH | 119.3° | 119.9° |
| CAH | CAI | HAI | 120.4° | 120.1° |
| CAI | CAC | NAD | 119.8° | 120.1° |
| CAC | CAI | HAI | 120.4° | 120.0° |
| CAC | NAD | NAJ | 122.9° | 126.5° |
| CAC | NAD | NAE | 127.0° | 126.4° |
| NAJ | NAD | NAE | 110.1° | 107.1° |
| NAD | NAJ | CAK | 105.2° | 106.0° |
| NAD | NAE | NAF | 109.6° | 109.8° |
| NAJ | CAK | NAF | 108.0° | 107.3° |
| NAJ | CAK | CAN | 126.5° | 126.3° |
| NAE | NAF | CAK | 107.1° | 109.8° |
| NAF | CAK | CAN | 125.5° | 126.3° |
| CAK | CAN | CAO | 117.1° | 120.2° |
| CAK | CAN | CAV | 124.3° | 120.1° |
| CAO | CAN | CAV | 118.7° | 119.7° |
| CAN | CAO | CAP | 119.9° | 120.0° |
| CAN | CAO | HAO | 120.0° | 120.0° |
| CAN | CAV | CAW | 121.3° | 119.7° |
| CAN | CAV | OAU | 118.7° | 120.1° |
| CAO | CAP | CAX | 120.4° | 120.2° |
| CAP | CAO | HAO | 120.1° | 120.0° |
| CAO | CAP | HAP | 119.8° | 119.9° |
| CAP | CAX | CAW | 120.8° | 120.3° |
| CAX | CAP | HAP | 119.8° | 119.9° |
| CAP | CAX | HAX | 119.6° | 119.8° |
| CAX | CAW | CAV | 118.9° | 120.1° |
| CAW | CAX | HAX | 119.6° | 119.8° |
| CAX | CAW | HAW | 120.6° | 119.9° |
| CAW | CAV | OAU | 120.0° | 120.1° |
| CAV | CAW | HAW | 120.6° | 120.0° |
| CAV | OAU | CAT | 117.8° | 117.0° |
| OAU | CAT | CAS | 106.1° | 109.4° |
| OAU | CAT | HAT1 | 110.3° | 109.5° |
| OAU | CAT | HAT2 | 110.3° | 109.4° |
| CAT | CAS | OAR | 123.4° | 125.8° |
| CAT | CAS | CAM | 124.9° | 125.8° |
| CAS | CAT | HAT1 | 110.3° | 109.5° |
| CAS | CAT | HAT2 | 110.3° | 109.4° |
| OAR | CAS | CAM | 111.7° | 108.4° |
| CAS | OAR | CAQ | 105.7° | 109.5° |
| CAS | CAM | CAL | 109.6° | 106.8° |
| CAS | CAM | HAM | 125.2° | 126.5° |
| CAM | CAL | CAQ | 104.8° | 106.9° |
| CAL | CAM | HAM | 125.2° | 126.7° |
| CAM | CAL | HAL | 127.6° | 126.6° |
| CAL | CAQ | OAR | 108.2° | 108.4° |
| CAL | CAQ | HAQ | 125.9° | 125.8° |
| CAQ | CAL | HAL | 127.6° | 126.5° |
| OAR | CAQ | HAQ | 125.9° | 125.8° |
| HAT1 | CAT | HAT2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAB | CAC | HAB | 180.0° | 179.7° |
| CAB | CAA | CAG | HAA | 180.0° | 179.9° |
| CAB | CAA | CAG | CAH | 0.7° | 0.0° |
| CAA | CAB | CAC | CAI | 1.4° | 0.0° |
| CAA | CAB | CAC | NAD | 178.8° | 180.0° |
| CAB | CAA | CAG | HAG | 179.3° | 180.0° |
| CAC | CAB | CAA | CAG | 1.4° | 0.0° |
| CAB | CAC | CAI | CAH | 0.9° | 0.0° |
| CAB | CAC | CAI | NAD | 177.4° | 180.0° |
| CAB | CAC | NAD | NAJ | 11.4° | 179.9° |
| CAB | CAC | NAD | NAE | 171.9° | 0.3° |
| CAC | CAB | CAA | HAA | 178.6° | 179.9° |
| CAB | CAC | CAI | HAI | 179.1° | 180.0° |
| CAA | CAG | CAH | HAG | 180.0° | 180.0° |
| CAA | CAG | CAH | CAI | 0.2° | 0.0° |
| CAG | CAA | CAB | HAB | 178.7° | 179.7° |
| CAA | CAG | CAH | HAH | 179.8° | 180.0° |
| CAG | CAH | CAI | HAH | 180.0° | 180.0° |
| CAG | CAH | CAI | CAC | 0.2° | 0.0° |
| CAH | CAG | CAA | HAA | 179.3° | 179.9° |
| CAG | CAH | CAI | HAI | 179.8° | 180.0° |
| CAH | CAI | CAC | HAI | 180.0° | 180.0° |
| CAH | CAI | CAC | NAD | 178.2° | 180.0° |
| CAI | CAH | CAG | HAG | 179.9° | 180.0° |
| CAI | CAC | NAD | NAJ | 166.0° | 0.1° |
| CAI | CAC | NAD | NAE | 10.7° | 179.7° |
| CAI | CAC | CAB | HAB | 178.6° | 179.7° |
| CAC | CAI | CAH | HAH | 179.8° | 180.0° |
| CAC | NAD | NAJ | NAE | 177.1° | 179.7° |
| CAC | NAD | NAJ | CAK | 177.9° | 180.0° |
| CAC | NAD | NAE | NAF | 178.2° | 180.0° |
| NAD | CAC | CAB | HAB | 1.2° | 0.3° |
| NAD | CAC | CAI | HAI | 1.7° | 0.1° |
| NAJ | NAD | NAE | NAF | 1.2° | 0.3° |
| NAD | NAJ | CAK | NAF | 0.2° | 0.2° |
| NAD | NAJ | CAK | CAN | 178.1° | 180.0° |
| NAE | NAD | NAJ | CAK | 0.8° | 0.3° |
| NAD | NAE | NAF | CAK | 1.0° | 0.1° |
| NAJ | CAK | NAF | NAE | 0.5° | 0.1° |
| NAJ | CAK | NAF | CAN | 178.3° | 179.8° |
| NAJ | CAK | CAN | CAO | 171.2° | 0.1° |
| NAJ | CAK | CAN | CAV | 10.1° | 179.7° |
| NAE | NAF | CAK | CAN | 178.8° | 179.8° |
| NAF | CAK | CAN | CAO | 10.8° | 179.8° |
| NAF | CAK | CAN | CAV | 167.9° | 0.0° |
| CAK | CAN | CAO | CAV | 178.8° | 179.7° |
| CAK | CAN | CAO | CAP | 178.3° | 180.0° |
| CAK | CAN | CAV | CAW | 178.0° | 179.6° |
| CAK | CAN | CAV | OAU | 0.2° | 0.0° |
| CAK | CAN | CAO | HAO | 1.6° | 0.0° |
| CAN | CAO | CAP | HAO | 180.0° | 180.0° |
| CAN | CAO | CAP | CAX | 0.3° | 0.0° |
| CAO | CAN | CAV | CAW | 0.7° | 0.6° |
| CAO | CAN | CAV | OAU | 178.8° | 179.7° |
| CAN | CAO | CAP | HAP | 179.7° | 180.0° |
| CAV | CAN | CAO | CAP | 0.4° | 0.3° |
| CAN | CAV | CAW | CAX | 0.3° | 0.7° |
| CAN | CAV | CAW | OAU | 178.1° | 179.7° |
| CAN | CAV | OAU | CAT | 133.7° | 179.9° |
| CAV | CAN | CAO | HAO | 179.6° | 179.8° |
| CAN | CAV | CAW | HAW | 179.7° | 179.7° |
| CAO | CAP | CAX | HAP | 180.0° | 180.0° |
| CAO | CAP | CAX | CAW | 0.7° | 0.0° |
| CAO | CAP | CAX | HAX | 179.3° | 180.0° |
| CAP | CAX | CAW | HAX | 180.0° | 179.9° |
| CAP | CAX | CAW | CAV | 0.5° | 0.4° |
| CAX | CAP | CAO | HAO | 179.7° | 180.0° |
| CAP | CAX | CAW | HAW | 179.6° | 180.0° |
| CAX | CAW | CAV | HAW | 180.0° | 179.6° |
| CAX | CAW | CAV | OAU | 178.3° | 179.7° |
| CAW | CAX | CAP | HAP | 179.2° | 179.9° |
| CAW | CAV | OAU | CAT | 48.1° | 0.3° |
| CAV | CAW | CAX | HAX | 179.6° | 179.7° |
| CAV | OAU | CAT | CAS | 167.4° | 180.0° |
| OAU | CAV | CAW | HAW | 1.6° | 0.0° |
| CAV | OAU | CAT | HAT1 | 73.2° | 60.0° |
| CAV | OAU | CAT | HAT2 | 47.9° | 60.1° |
| OAU | CAT | CAS | HAT1 | 119.5° | 120.1° |
| OAU | CAT | CAS | HAT2 | 119.5° | 119.9° |
| OAU | CAT | CAS | OAR | 71.4° | 90.0° |
| OAU | CAT | CAS | CAM | 106.9° | 89.8° |
| OAU | CAT | HAT1 | HAT2 | 121.6° | 120.0° |
| CAT | CAS | OAR | CAM | 178.6° | 179.8° |
| CAT | CAS | CAM | CAL | 178.9° | 179.9° |
| CAT | CAS | OAR | CAQ | 178.8° | 180.0° |
| CAS | CAT | HAT1 | HAT2 | 121.5° | 120.0° |
| CAT | CAS | CAM | HAM | 1.1° | 0.1° |
| OAR | CAS | CAM | CAL | 0.4° | 0.3° |
| CAS | OAR | CAQ | CAL | 0.1° | 0.0° |
| OAR | CAS | CAT | HAT1 | 48.0° | 150.0° |
| OAR | CAS | CAT | HAT2 | 169.1° | 30.0° |
| OAR | CAS | CAM | HAM | 179.6° | 179.7° |
| CAS | OAR | CAQ | HAQ | 179.9° | 179.8° |
| CAS | CAM | CAL | HAM | 180.0° | 180.0° |
| CAS | CAM | CAL | CAQ | 0.3° | 0.3° |
| CAM | CAS | OAR | CAQ | 0.3° | 0.2° |
| CAM | CAS | CAT | HAT1 | 133.6° | 30.3° |
| CAM | CAS | CAT | HAT2 | 12.5° | 150.3° |
| CAS | CAM | CAL | HAL | 179.7° | 179.8° |
| CAM | CAL | CAQ | HAL | 180.0° | 179.9° |
| CAM | CAL | CAQ | OAR | 0.2° | 0.2° |
| CAM | CAL | CAQ | HAQ | 179.9° | 180.0° |
| CAL | CAQ | OAR | HAQ | 180.0° | 179.8° |
| CAQ | CAL | CAM | HAM | 179.7° | 179.7° |
| OAR | CAQ | CAL | HAL | 179.8° | 179.9° |
| HAB | CAB | CAA | HAA | 1.3° | 0.4° |
| HAA | CAA | CAG | HAG | 0.7° | 0.1° |
| HAG | CAG | CAH | HAH | 0.2° | 0.0° |
| HAH | CAH | CAI | HAI | 0.2° | 0.0° |
| HAO | CAO | CAP | HAP | 0.3° | 0.0° |
| HAP | CAP | CAX | HAX | 0.7° | 0.0° |
| HAX | CAX | CAW | HAW | 0.4° | 0.0° |
| HAM | CAM | CAL | HAL | 0.3° | 0.2° |
| HAQ | CAQ | CAL | HAL | 0.2° | 0.1° |
