3QI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAL | sing | 1.51Å | 1.54Å | |
| CAB | CAM | sing | 1.51Å | 1.55Å | |
| CAC | CAN | sing | 1.51Å | 1.55Å | |
| OAD | CAQ | doub | 1.22Å | 1.25Å | |
| SAE | CAP | sing | 1.76Å | 1.70Å | |
| CAF | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | NAI | sing | 1.32Å | 1.34Å | Aromatic |
| CAG | CAL | sing | 1.39Å | 1.40Å | Aromatic |
| CAH | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAO | sing | 1.39Å | 1.41Å | Aromatic |
| NAI | CAO | doub | 1.32Å | 1.35Å | Aromatic |
| NAJ | CAP | doub | 1.31Å | 1.41Å | |
| NAJ | CAR | sing | 1.35Å | 1.41Å | |
| SAK | CAM | sing | 1.75Å | 1.73Å | Aromatic |
| SAK | CAR | sing | 1.76Å | 1.72Å | Aromatic |
| CAM | CAN | doub | 1.32Å | 1.41Å | Aromatic |
| CAN | CAS | sing | 1.45Å | 1.43Å | Aromatic |
| CAO | NAT | sing | 1.40Å | 1.39Å | |
| CAP | NAT | sing | 1.37Å | 1.40Å | |
| CAQ | CAS | sing | 1.43Å | 1.42Å | |
| CAQ | NAT | sing | 1.35Å | 1.43Å | |
| CAR | CAS | doub | 1.39Å | 1.43Å | Aromatic |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAC | HACB | sing | 1.09Å | 1.10Å | |
| SAE | HSAE | sing | 1.41Å | 1.30Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAL | CAG | 121.6° | 120.8° |
| CAA | CAL | CAH | 119.6° | 120.7° |
| CAL | CAA | HAA | 109.5° | 109.5° |
| CAL | CAA | HAAA | 109.4° | 109.5° |
| CAL | CAA | HAAB | 109.5° | 109.4° |
| CAB | CAM | SAK | 124.8° | 124.4° |
| CAB | CAM | CAN | 126.6° | 124.3° |
| CAM | CAB | HAB | 109.5° | 109.4° |
| CAM | CAB | HABA | 109.5° | 109.5° |
| CAM | CAB | HABB | 109.4° | 109.5° |
| CAC | CAN | CAM | 121.2° | 122.6° |
| CAC | CAN | CAS | 124.2° | 122.6° |
| CAN | CAC | HAC | 109.5° | 109.4° |
| CAN | CAC | HACA | 109.5° | 109.5° |
| CAN | CAC | HACB | 109.5° | 109.4° |
| OAD | CAQ | CAS | 121.6° | 120.5° |
| OAD | CAQ | NAT | 118.2° | 120.5° |
| SAE | CAP | NAJ | 119.0° | 119.3° |
| SAE | CAP | NAT | 121.3° | 119.2° |
| CAP | SAE | HSAE | 102.0° | 100.0° |
| CAG | CAF | NAI | 119.9° | 120.9° |
| CAF | CAG | CAL | 120.3° | 119.3° |
| CAG | CAF | HAF | 120.0° | 119.6° |
| CAF | CAG | HAG | 119.9° | 120.4° |
| CAF | NAI | CAO | 121.0° | 121.7° |
| NAI | CAF | HAF | 120.0° | 119.5° |
| CAG | CAL | CAH | 118.7° | 118.5° |
| CAL | CAG | HAG | 119.9° | 120.4° |
| CAL | CAH | CAO | 118.6° | 119.1° |
| CAL | CAH | HAH | 120.7° | 120.4° |
| CAH | CAO | NAI | 121.4° | 120.6° |
| CAH | CAO | NAT | 115.5° | 119.7° |
| CAO | CAH | HAH | 120.7° | 120.5° |
| NAI | CAO | NAT | 123.1° | 119.7° |
| CAP | NAJ | CAR | 119.9° | 121.6° |
| NAJ | CAP | NAT | 119.7° | 121.5° |
| NAJ | CAR | SAK | 128.7° | 130.7° |
| NAJ | CAR | CAS | 122.0° | 119.7° |
| CAM | SAK | CAR | 95.4° | 92.2° |
| SAK | CAM | CAN | 108.7° | 111.3° |
| SAK | CAR | CAS | 109.3° | 109.6° |
| CAM | CAN | CAS | 114.5° | 114.8° |
| CAN | CAS | CAQ | 130.6° | 129.9° |
| CAN | CAS | CAR | 112.1° | 112.1° |
| CAO | NAT | CAP | 121.4° | 119.9° |
| CAO | NAT | CAQ | 117.7° | 119.9° |
| CAP | NAT | CAQ | 120.8° | 120.2° |
| CAS | CAQ | NAT | 120.3° | 118.9° |
| CAQ | CAS | CAR | 117.4° | 118.0° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.4° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.4° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HAC | CAC | HACA | 109.5° | 109.5° |
| HAC | CAC | HACB | 109.5° | 109.5° |
| HACA | CAC | HACB | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAL | CAG | CAF | 179.5° | 180.0° |
| CAA | CAL | CAG | CAH | 179.3° | 179.9° |
| CAA | CAL | CAH | CAO | 179.2° | 180.0° |
| CAL | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAL | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAL | CAA | HAAA | HAAB | 120.0° | 119.9° |
| CAA | CAL | CAG | HAG | 0.4° | 0.0° |
| CAA | CAL | CAH | HAH | 0.8° | 0.1° |
| CAB | CAM | CAN | CAC | 0.3° | 0.0° |
| CAB | CAM | SAK | CAN | 179.5° | 180.0° |
| CAB | CAM | SAK | CAR | 179.6° | 180.0° |
| CAB | CAM | CAN | CAS | 179.8° | 180.0° |
| CAM | CAB | HAB | HABA | 120.0° | 120.0° |
| CAM | CAB | HAB | HABB | 120.0° | 119.9° |
| CAM | CAB | HABA | HABB | 120.0° | 120.0° |
| CAC | CAN | CAM | SAK | 179.8° | 180.0° |
| CAC | CAN | CAM | CAS | 179.9° | 180.0° |
| CAC | CAN | CAS | CAQ | 0.3° | 0.1° |
| CAC | CAN | CAS | CAR | 179.4° | 180.0° |
| CAN | CAC | HAC | HACA | 120.0° | 120.0° |
| CAN | CAC | HAC | HACB | 120.0° | 119.9° |
| CAN | CAC | HACA | HACB | 120.0° | 120.0° |
| OAD | CAQ | CAS | CAN | 0.2° | 0.1° |
| OAD | CAQ | NAT | CAO | 1.8° | 0.1° |
| OAD | CAQ | NAT | CAP | 178.4° | 179.9° |
| OAD | CAQ | CAS | NAT | 179.8° | 179.9° |
| OAD | CAQ | CAS | CAR | 178.9° | 180.0° |
| SAE | CAP | NAJ | NAT | 177.8° | 179.9° |
| SAE | CAP | NAJ | CAR | 179.0° | 180.0° |
| SAE | CAP | NAT | CAO | 4.3° | 0.0° |
| SAE | CAP | NAT | CAQ | 179.2° | 180.0° |
| CAG | CAF | NAI | HAF | 180.0° | 179.8° |
| CAF | CAG | CAL | HAG | 180.0° | 180.0° |
| CAF | CAG | CAL | CAH | 0.3° | 0.1° |
| CAG | CAF | NAI | CAO | 0.8° | 0.1° |
| NAI | CAF | CAG | CAL | 0.1° | 0.1° |
| CAF | NAI | CAO | CAH | 1.2° | 0.1° |
| CAF | NAI | CAO | NAT | 178.4° | 180.0° |
| NAI | CAF | CAG | HAG | 180.0° | 180.0° |
| CAG | CAL | CAH | CAO | 0.1° | 0.1° |
| CAG | CAL | CAA | HAA | 89.6° | 90.0° |
| CAG | CAL | CAA | HAAA | 150.4° | 150.0° |
| CAG | CAL | CAA | HAAB | 30.4° | 30.0° |
| CAL | CAG | CAF | HAF | 179.9° | 179.7° |
| CAG | CAL | CAH | HAH | 179.9° | 180.0° |
| CAL | CAH | CAO | HAH | 180.0° | 179.9° |
| CAL | CAH | CAO | NAI | 0.8° | 0.1° |
| CAL | CAH | CAO | NAT | 178.3° | 180.0° |
| CAH | CAL | CAA | HAA | 89.7° | 90.0° |
| CAH | CAL | CAA | HAAA | 30.3° | 30.0° |
| CAH | CAL | CAA | HAAB | 150.4° | 150.0° |
| CAH | CAL | CAG | HAG | 179.7° | 180.0° |
| CAH | CAO | NAI | NAT | 177.3° | 179.9° |
| CAH | CAO | NAT | CAP | 85.9° | 91.0° |
| CAH | CAO | NAT | CAQ | 90.8° | 89.0° |
| NAI | CAO | NAT | CAP | 96.7° | 89.0° |
| NAI | CAO | NAT | CAQ | 86.6° | 90.9° |
| CAO | NAI | CAF | HAF | 179.2° | 179.7° |
| NAI | CAO | CAH | HAH | 179.2° | 180.0° |
| CAP | NAJ | CAR | SAK | 179.5° | 180.0° |
| NAJ | CAP | NAT | CAO | 178.0° | 180.0° |
| NAJ | CAP | NAT | CAQ | 1.4° | 0.0° |
| CAP | NAJ | CAR | CAS | 0.7° | 0.0° |
| NAJ | CAP | SAE | HSAE | 0.0° | 0.1° |
| NAJ | CAR | SAK | CAM | 179.9° | 180.0° |
| NAJ | CAR | SAK | CAS | 178.9° | 180.0° |
| NAJ | CAR | CAS | CAN | 179.9° | 180.0° |
| CAR | NAJ | CAP | NAT | 1.1° | 0.1° |
| NAJ | CAR | CAS | CAQ | 0.6° | 0.1° |
| SAK | CAM | CAN | CAS | 0.3° | 0.0° |
| CAM | SAK | CAR | CAS | 1.1° | 0.0° |
| SAK | CAM | CAB | HAB | 0.0° | 0.0° |
| SAK | CAM | CAB | HABA | 120.0° | 120.0° |
| SAK | CAM | CAB | HABB | 120.0° | 119.9° |
| CAR | SAK | CAM | CAN | 0.8° | 0.0° |
| SAK | CAR | CAS | CAN | 1.1° | 0.0° |
| SAK | CAR | CAS | CAQ | 179.6° | 179.9° |
| CAM | CAN | CAS | CAQ | 179.7° | 179.9° |
| CAM | CAN | CAS | CAR | 0.5° | 0.0° |
| CAN | CAM | CAB | HAB | 179.4° | 180.0° |
| CAN | CAM | CAB | HABA | 59.4° | 60.0° |
| CAN | CAM | CAB | HABB | 60.6° | 60.1° |
| CAM | CAN | CAC | HAC | 90.1° | 90.0° |
| CAM | CAN | CAC | HACA | 149.9° | 150.0° |
| CAM | CAN | CAC | HACB | 30.0° | 29.9° |
| CAN | CAS | CAQ | CAR | 179.1° | 179.9° |
| CAN | CAS | CAQ | NAT | 180.0° | 180.0° |
| CAS | CAN | CAC | HAC | 90.0° | 90.0° |
| CAS | CAN | CAC | HACA | 30.0° | 30.0° |
| CAS | CAN | CAC | HACB | 149.9° | 150.1° |
| CAO | NAT | CAP | CAQ | 176.5° | 180.0° |
| CAO | NAT | CAQ | CAS | 178.0° | 180.0° |
| NAT | CAO | CAH | HAH | 1.7° | 0.1° |
| CAP | NAT | CAQ | CAS | 1.3° | 0.1° |
| NAT | CAP | SAE | HSAE | 177.8° | 180.0° |
| NAT | CAQ | CAS | CAR | 0.9° | 0.1° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAC | CAC | HACA | HACB | 120.0° | 120.0° |
| HAF | CAF | CAG | HAG | 0.0° | 0.3° |
