0Q6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | CAL | sing | 1.89Å | 1.94Å | |
| CAL | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.38Å | Aromatic |
| CAK | CAJ | doub | 1.38Å | 1.38Å | Aromatic |
| CAO | CAP | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAI | sing | 1.51Å | 1.40Å | |
| OAH | CAI | sing | 1.43Å | 1.47Å | |
| OAH | CAG | sing | 1.36Å | 1.37Å | |
| CAF | CAG | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.41Å | Aromatic |
| CAG | CAQ | sing | 1.39Å | 1.38Å | Aromatic |
| CAE | CAD | doub | 1.40Å | 1.39Å | Aromatic |
| CAQ | CAR | doub | 1.38Å | 1.38Å | Aromatic |
| OAC | CAB | doub | 1.22Å | 1.27Å | |
| CAD | CAR | sing | 1.40Å | 1.41Å | Aromatic |
| CAD | CAB | sing | 1.48Å | 1.39Å | |
| CAB | NAA | sing | 1.35Å | 1.33Å | |
| CAK | H1 | sing | 1.08Å | 1.08Å | |
| CAN | H2 | sing | 1.08Å | 1.08Å | |
| CAO | H3 | sing | 1.08Å | 1.08Å | |
| CAP | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAF | H7 | sing | 1.08Å | 1.08Å | |
| CAE | H8 | sing | 1.08Å | 1.08Å | |
| NAA | H9 | sing | 0.97Å | 1.00Å | |
| NAA | H10 | sing | 0.97Å | 1.00Å | |
| CAR | H11 | sing | 1.08Å | 1.08Å | |
| CAQ | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | CAL | CAN | 121.0° | 120.0° |
| BR | CAL | CAK | 117.3° | 120.0° |
| CAN | CAL | CAK | 121.7° | 120.0° |
| CAL | CAN | CAO | 117.7° | 120.0° |
| CAL | CAN | H2 | 121.2° | 120.0° |
| CAL | CAK | CAJ | 120.9° | 120.0° |
| CAL | CAK | H1 | 119.5° | 120.0° |
| CAN | CAO | CAP | 120.2° | 120.0° |
| CAO | CAN | H2 | 121.2° | 120.1° |
| CAN | CAO | H3 | 119.9° | 120.0° |
| CAK | CAJ | CAP | 117.0° | 120.1° |
| CAK | CAJ | CAI | 123.9° | 120.0° |
| CAJ | CAK | H1 | 119.5° | 120.1° |
| CAO | CAP | CAJ | 122.5° | 120.0° |
| CAP | CAO | H3 | 119.9° | 120.0° |
| CAO | CAP | H4 | 118.7° | 120.0° |
| CAP | CAJ | CAI | 119.1° | 120.0° |
| CAJ | CAP | H4 | 118.7° | 120.0° |
| CAJ | CAI | OAH | 111.2° | 109.5° |
| CAJ | CAI | H5 | 109.0° | 109.4° |
| CAJ | CAI | H6 | 109.1° | 109.5° |
| CAI | OAH | CAG | 117.0° | 117.0° |
| OAH | CAI | H5 | 109.0° | 109.5° |
| OAH | CAI | H6 | 109.0° | 109.5° |
| OAH | CAG | CAF | 118.0° | 119.9° |
| OAH | CAG | CAQ | 123.3° | 119.9° |
| CAG | CAF | CAE | 119.7° | 120.1° |
| CAF | CAG | CAQ | 118.8° | 120.2° |
| CAG | CAF | H7 | 120.1° | 119.9° |
| CAF | CAE | CAD | 121.5° | 119.9° |
| CAE | CAF | H7 | 120.2° | 120.0° |
| CAF | CAE | H8 | 119.2° | 120.0° |
| CAG | CAQ | CAR | 121.6° | 120.1° |
| CAG | CAQ | H12 | 119.2° | 120.0° |
| CAE | CAD | CAR | 117.7° | 119.8° |
| CAE | CAD | CAB | 121.5° | 120.1° |
| CAD | CAE | H8 | 119.3° | 120.0° |
| CAQ | CAR | CAD | 120.6° | 119.9° |
| CAQ | CAR | H11 | 119.7° | 120.0° |
| CAR | CAQ | H12 | 119.2° | 120.0° |
| OAC | CAB | CAD | 120.9° | 120.0° |
| OAC | CAB | NAA | 123.2° | 119.9° |
| CAR | CAD | CAB | 120.8° | 120.1° |
| CAD | CAR | H11 | 119.7° | 120.0° |
| CAD | CAB | NAA | 115.6° | 120.1° |
| CAB | NAA | H9 | 120.0° | 119.9° |
| CAB | NAA | H10 | 120.0° | 120.0° |
| H5 | CAI | H6 | 109.5° | 109.4° |
| H9 | NAA | H10 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | CAL | CAN | CAK | 179.2° | 179.9° |
| BR | CAL | CAN | CAO | 179.5° | 180.0° |
| BR | CAL | CAK | CAJ | 179.8° | 180.0° |
| BR | CAL | CAK | H1 | 0.2° | 0.2° |
| BR | CAL | CAN | H2 | 0.6° | 0.1° |
| CAL | CAN | CAO | H2 | 180.0° | 180.0° |
| CAN | CAL | CAK | CAJ | 0.6° | 0.1° |
| CAL | CAN | CAO | CAP | 0.7° | 0.0° |
| CAN | CAL | CAK | H1 | 179.4° | 179.8° |
| CAL | CAN | CAO | H3 | 179.3° | 179.9° |
| CAK | CAL | CAN | CAO | 0.2° | 0.0° |
| CAL | CAK | CAJ | H1 | 180.0° | 179.8° |
| CAL | CAK | CAJ | CAP | 0.0° | 0.1° |
| CAL | CAK | CAJ | CAI | 179.5° | 179.8° |
| CAK | CAL | CAN | H2 | 179.8° | 180.0° |
| CAN | CAO | CAP | H3 | 180.0° | 180.0° |
| CAN | CAO | CAP | CAJ | 1.3° | 0.0° |
| CAN | CAO | CAP | H4 | 178.7° | 180.0° |
| CAK | CAJ | CAP | CAO | 0.9° | 0.0° |
| CAK | CAJ | CAP | CAI | 179.5° | 179.7° |
| CAK | CAJ | CAI | OAH | 42.4° | 90.0° |
| CAK | CAJ | CAP | H4 | 179.1° | 180.0° |
| CAK | CAJ | CAI | H5 | 77.8° | 150.0° |
| CAK | CAJ | CAI | H6 | 162.7° | 30.0° |
| CAO | CAP | CAJ | H4 | 180.0° | 180.0° |
| CAO | CAP | CAJ | CAI | 178.6° | 179.7° |
| CAP | CAO | CAN | H2 | 179.3° | 180.0° |
| CAP | CAJ | CAI | OAH | 138.1° | 90.3° |
| CAP | CAJ | CAK | H1 | 180.0° | 179.8° |
| CAJ | CAP | CAO | H3 | 178.7° | 179.9° |
| CAP | CAJ | CAI | H5 | 101.6° | 29.7° |
| CAP | CAJ | CAI | H6 | 17.9° | 149.7° |
| CAJ | CAI | OAH | H5 | 120.2° | 120.0° |
| CAJ | CAI | OAH | H6 | 120.3° | 120.1° |
| CAJ | CAI | OAH | CAG | 162.3° | 180.0° |
| CAI | CAJ | CAK | H1 | 0.5° | 0.1° |
| CAI | CAJ | CAP | H4 | 1.4° | 0.3° |
| CAJ | CAI | H5 | H6 | 119.2° | 120.0° |
| CAI | OAH | CAG | CAF | 175.1° | 0.3° |
| CAI | OAH | CAG | CAQ | 4.2° | 180.0° |
| OAH | CAI | H5 | H6 | 119.2° | 120.0° |
| OAH | CAG | CAF | CAQ | 179.3° | 179.7° |
| OAH | CAG | CAF | CAE | 176.9° | 180.0° |
| OAH | CAG | CAQ | CAR | 177.0° | 179.8° |
| CAG | OAH | CAI | H5 | 42.1° | 60.0° |
| CAG | OAH | CAI | H6 | 77.4° | 60.0° |
| OAH | CAG | CAF | H7 | 3.0° | 0.0° |
| OAH | CAG | CAQ | H12 | 3.0° | 0.0° |
| CAG | CAF | CAE | H7 | 180.0° | 180.0° |
| CAG | CAF | CAE | CAD | 1.0° | 0.0° |
| CAF | CAG | CAQ | CAR | 2.2° | 0.5° |
| CAG | CAF | CAE | H8 | 178.9° | 179.9° |
| CAF | CAG | CAQ | H12 | 177.7° | 179.7° |
| CAE | CAF | CAG | CAQ | 2.4° | 0.3° |
| CAF | CAE | CAD | H8 | 180.0° | 180.0° |
| CAF | CAE | CAD | CAR | 0.5° | 0.0° |
| CAF | CAE | CAD | CAB | 178.2° | 180.0° |
| CAG | CAQ | CAR | H12 | 180.0° | 179.8° |
| CAG | CAQ | CAR | CAD | 0.7° | 0.5° |
| CAQ | CAG | CAF | H7 | 177.6° | 179.7° |
| CAG | CAQ | CAR | H11 | 179.3° | 179.7° |
| CAE | CAD | CAR | CAQ | 0.7° | 0.2° |
| CAE | CAD | CAB | OAC | 28.5° | 0.0° |
| CAE | CAD | CAR | CAB | 178.8° | 180.0° |
| CAE | CAD | CAB | NAA | 157.1° | 180.0° |
| CAD | CAE | CAF | H7 | 179.0° | 180.0° |
| CAE | CAD | CAR | H11 | 179.3° | 180.0° |
| CAQ | CAR | CAD | H11 | 180.0° | 179.8° |
| CAQ | CAR | CAD | CAB | 178.1° | 179.8° |
| OAC | CAB | CAD | CAR | 150.2° | 180.0° |
| OAC | CAB | CAD | NAA | 174.3° | 180.0° |
| OAC | CAB | NAA | H9 | 0.0° | 180.0° |
| OAC | CAB | NAA | H10 | 180.0° | 0.0° |
| CAR | CAD | CAB | NAA | 24.1° | 0.0° |
| CAR | CAD | CAE | H8 | 179.5° | 180.0° |
| CAD | CAR | CAQ | H12 | 179.3° | 179.8° |
| CAB | CAD | CAE | H8 | 1.7° | 0.1° |
| CAD | CAB | NAA | H9 | 174.2° | 0.0° |
| CAD | CAB | NAA | H10 | 5.8° | 180.0° |
| CAB | CAD | CAR | H11 | 1.9° | 0.1° |
| CAB | NAA | H9 | H10 | 180.0° | 180.0° |
| H2 | CAN | CAO | H3 | 0.7° | 0.0° |
| H3 | CAO | CAP | H4 | 1.3° | 0.0° |
| H7 | CAF | CAE | H8 | 1.0° | 0.0° |
| H11 | CAR | CAQ | H12 | 0.7° | 0.1° |
