4QT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAJ | doub | 1.39Å | 1.44Å | Aromatic |
| CAI | CAK | sing | 1.39Å | 1.38Å | Aromatic |
| CAI | NAA | sing | 1.40Å | 1.35Å | |
| CAJ | CAM | sing | 1.39Å | 1.43Å | Aromatic |
| CAJ | BRD | sing | 1.89Å | 1.93Å | |
| CAK | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| CAK | BRE | sing | 1.89Å | 1.91Å | |
| CAL | CAM | doub | 1.39Å | 1.38Å | Aromatic |
| CAL | CAN | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | BRF | sing | 1.89Å | 1.92Å | |
| CAM | OAG | sing | 1.36Å | 1.38Å | |
| CAN | OAH | sing | 1.36Å | 1.37Å | |
| OAB | OAG | sing | 1.47Å | 1.36Å | |
| OAC | OAH | sing | 1.47Å | 1.38Å | |
| NAA | HAD | sing | 0.97Å | 1.00Å | |
| NAA | HAC | sing | 0.97Å | 1.00Å | |
| OAB | HAA | sing | 0.97Å | 0.95Å | |
| OAC | HAB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAI | CAK | 118.6° | 120.0° |
| CAJ | CAI | NAA | 126.6° | 120.0° |
| CAI | CAJ | CAM | 118.1° | 120.0° |
| CAI | CAJ | BRD | 121.9° | 120.0° |
| CAK | CAI | NAA | 114.8° | 120.0° |
| CAI | CAK | CAN | 122.7° | 120.0° |
| CAI | CAK | BRE | 115.0° | 120.0° |
| CAI | NAA | HAD | 109.5° | 120.0° |
| CAI | NAA | HAC | 109.5° | 120.0° |
| CAM | CAJ | BRD | 119.9° | 120.0° |
| CAJ | CAM | CAL | 121.0° | 120.0° |
| CAJ | CAM | OAG | 134.5° | 120.0° |
| CAN | CAK | BRE | 122.3° | 120.0° |
| CAK | CAN | CAL | 119.0° | 120.0° |
| CAK | CAN | OAH | 117.2° | 120.0° |
| CAM | CAL | CAN | 120.2° | 120.0° |
| CAM | CAL | BRF | 111.2° | 120.0° |
| CAL | CAM | OAG | 103.7° | 120.0° |
| CAN | CAL | BRF | 128.6° | 120.0° |
| CAL | CAN | OAH | 123.8° | 120.0° |
| CAM | OAG | OAB | 129.2° | 114.0° |
| CAN | OAH | OAC | 115.1° | 114.0° |
| OAG | OAB | HAA | 109.5° | 114.0° |
| OAH | OAC | HAB | 109.5° | 114.1° |
| HAD | NAA | HAC | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAI | CAK | NAA | 179.4° | 179.6° |
| CAI | CAJ | CAM | BRD | 174.9° | 179.9° |
| CAJ | CAI | CAK | CAN | 1.6° | 0.1° |
| CAJ | CAI | CAK | BRE | 178.9° | 179.9° |
| CAI | CAJ | CAM | CAL | 6.9° | 0.1° |
| CAI | CAJ | CAM | OAG | 175.4° | 180.0° |
| CAJ | CAI | NAA | HAD | 180.0° | 0.1° |
| CAJ | CAI | NAA | HAC | 60.0° | 179.9° |
| CAK | CAI | CAJ | CAM | 4.3° | 0.1° |
| CAK | CAI | CAJ | BRD | 179.1° | 180.0° |
| CAI | CAK | CAN | BRE | 179.5° | 180.0° |
| CAI | CAK | CAN | CAL | 1.3° | 0.0° |
| CAI | CAK | CAN | OAH | 179.4° | 180.0° |
| CAK | CAI | NAA | HAD | 0.6° | 179.7° |
| CAK | CAI | NAA | HAC | 119.4° | 0.3° |
| NAA | CAI | CAJ | CAM | 176.4° | 179.7° |
| NAA | CAI | CAJ | BRD | 1.5° | 0.4° |
| NAA | CAI | CAK | CAN | 179.0° | 179.7° |
| NAA | CAI | CAK | BRE | 0.6° | 0.3° |
| CAI | NAA | HAD | HAC | 120.0° | 180.0° |
| CAJ | CAM | CAL | OAG | 171.6° | 180.0° |
| CAJ | CAM | CAL | CAN | 6.7° | 0.0° |
| CAJ | CAM | CAL | BRF | 175.8° | 180.0° |
| CAJ | CAM | OAG | OAB | 4.1° | 90.0° |
| BRD | CAJ | CAM | CAL | 178.1° | 180.0° |
| BRD | CAJ | CAM | OAG | 9.7° | 0.1° |
| CAK | CAN | CAL | CAM | 3.8° | 0.0° |
| CAK | CAN | CAL | OAH | 178.0° | 180.0° |
| CAK | CAN | CAL | BRF | 179.2° | 180.0° |
| CAK | CAN | OAH | OAC | 177.1° | 90.0° |
| BRE | CAK | CAN | CAL | 179.2° | 180.0° |
| BRE | CAK | CAN | OAH | 1.1° | 0.0° |
| CAM | CAL | CAN | BRF | 176.9° | 180.0° |
| CAM | CAL | CAN | OAH | 178.2° | 180.0° |
| CAL | CAM | OAG | OAB | 165.8° | 90.0° |
| CAN | CAL | CAM | OAG | 178.3° | 180.0° |
| CAL | CAN | OAH | OAC | 0.9° | 90.0° |
| BRF | CAL | CAM | OAG | 4.3° | 0.0° |
| BRF | CAL | CAN | OAH | 1.3° | 0.0° |
| CAM | OAG | OAB | HAA | 180.0° | 179.9° |
| CAN | OAH | OAC | HAB | 180.0° | 180.0° |
