8Q3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAO | sing | 1.39Å | 1.41Å | Aromatic |
| CAU | OAT | sing | 1.43Å | 1.48Å | |
| BRAV | CAR | sing | 1.89Å | 1.86Å | |
| CAR | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | OAT | sing | 1.36Å | 1.37Å | |
| CAO | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| CAX | CAB | sing | 1.51Å | 1.42Å | |
| CAS | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | SAK | sing | 1.76Å | 1.77Å | |
| CAB | CAC | sing | 1.38Å | 1.40Å | Aromatic |
| CAB | CAA | doub | 1.39Å | 1.41Å | Aromatic |
| CAC | CAD | doub | 1.39Å | 1.35Å | Aromatic |
| SAK | NAJ | sing | 1.66Å | 1.65Å | |
| SAK | OAM | doub | 1.42Å | 1.51Å | |
| SAK | OAL | doub | 1.42Å | 1.50Å | |
| CAD | OAG | sing | 1.35Å | 1.41Å | Aromatic |
| CAD | CAE | sing | 1.40Å | 1.37Å | Aromatic |
| CAA | NAJ | sing | 1.40Å | 1.37Å | |
| CAA | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| OAG | NAH | sing | 1.41Å | 1.54Å | Aromatic |
| CAE | CAF | doub | 1.40Å | 1.35Å | Aromatic |
| CAE | CAI | sing | 1.47Å | 1.34Å | Aromatic |
| NAH | CAI | doub | 1.30Å | 1.34Å | Aromatic |
| CAI | CAW | sing | 1.51Å | 1.52Å | |
| CAX | H1 | sing | 1.09Å | 1.10Å | |
| CAX | H2 | sing | 1.09Å | 1.10Å | |
| CAX | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAW | H5 | sing | 1.09Å | 1.10Å | |
| CAW | H6 | sing | 1.09Å | 1.10Å | |
| CAW | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| NAJ | H9 | sing | 0.97Å | 1.00Å | |
| CAS | H10 | sing | 1.08Å | 1.08Å | |
| CAQ | H11 | sing | 1.08Å | 1.08Å | |
| CAP | H12 | sing | 1.08Å | 1.08Å | |
| CAU | H13 | sing | 1.09Å | 1.10Å | |
| CAU | H14 | sing | 1.09Å | 1.10Å | |
| CAU | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAP | CAQ | CAR | 120.3° | 120.1° |
| CAQ | CAP | CAO | 120.2° | 119.9° |
| CAP | CAQ | H11 | 119.9° | 119.9° |
| CAQ | CAP | H12 | 119.9° | 120.0° |
| CAQ | CAR | BRAV | 120.1° | 119.9° |
| CAQ | CAR | CAS | 119.6° | 120.1° |
| CAR | CAQ | H11 | 119.8° | 120.0° |
| CAP | CAO | OAT | 122.6° | 120.1° |
| CAP | CAO | CAN | 119.3° | 119.9° |
| CAO | CAP | H12 | 119.9° | 120.0° |
| CAU | OAT | CAO | 119.5° | 117.0° |
| OAT | CAU | H13 | 109.5° | 109.5° |
| OAT | CAU | H14 | 109.4° | 109.5° |
| OAT | CAU | H15 | 109.5° | 109.5° |
| BRAV | CAR | CAS | 120.3° | 120.0° |
| CAR | CAS | CAN | 121.1° | 120.0° |
| CAR | CAS | H10 | 119.4° | 120.0° |
| OAT | CAO | CAN | 118.1° | 120.0° |
| CAO | CAN | CAS | 119.4° | 120.0° |
| CAO | CAN | SAK | 123.0° | 120.1° |
| CAX | CAB | CAC | 118.0° | 119.8° |
| CAX | CAB | CAA | 124.1° | 119.7° |
| CAB | CAX | H1 | 109.5° | 109.5° |
| CAB | CAX | H2 | 109.5° | 109.5° |
| CAB | CAX | H3 | 109.5° | 109.5° |
| CAS | CAN | SAK | 117.5° | 120.0° |
| CAN | CAS | H10 | 119.4° | 120.0° |
| CAN | SAK | NAJ | 106.6° | 107.2° |
| CAN | SAK | OAM | 107.1° | 106.4° |
| CAN | SAK | OAL | 108.8° | 106.4° |
| CAC | CAB | CAA | 117.9° | 120.5° |
| CAB | CAC | CAD | 121.4° | 120.1° |
| CAB | CAC | H4 | 119.3° | 120.0° |
| CAB | CAA | NAJ | 119.2° | 119.9° |
| CAB | CAA | CAF | 118.1° | 120.2° |
| CAC | CAD | OAG | 129.5° | 133.3° |
| CAC | CAD | CAE | 121.4° | 119.6° |
| CAD | CAC | H4 | 119.3° | 119.9° |
| NAJ | SAK | OAM | 108.2° | 106.4° |
| NAJ | SAK | OAL | 110.4° | 106.4° |
| SAK | NAJ | CAA | 120.1° | 120.0° |
| SAK | NAJ | H9 | 106.8° | 120.1° |
| OAM | SAK | OAL | 115.4° | 123.2° |
| OAG | CAD | CAE | 109.2° | 107.0° |
| CAD | OAG | NAH | 103.5° | 109.4° |
| CAD | CAE | CAF | 119.3° | 120.0° |
| CAD | CAE | CAI | 109.9° | 106.5° |
| NAJ | CAA | CAF | 122.6° | 119.9° |
| CAA | NAJ | H9 | 106.7° | 119.9° |
| CAA | CAF | CAE | 121.8° | 119.6° |
| CAA | CAF | H8 | 119.1° | 120.2° |
| OAG | NAH | CAI | 105.1° | 109.7° |
| CAF | CAE | CAI | 130.8° | 133.6° |
| CAE | CAF | H8 | 119.1° | 120.2° |
| CAE | CAI | NAH | 112.3° | 107.4° |
| CAE | CAI | CAW | 125.5° | 126.3° |
| NAH | CAI | CAW | 122.2° | 126.3° |
| CAI | CAW | H5 | 109.5° | 109.5° |
| CAI | CAW | H6 | 109.5° | 109.5° |
| CAI | CAW | H7 | 109.5° | 109.5° |
| H1 | CAX | H2 | 109.5° | 109.4° |
| H1 | CAX | H3 | 109.5° | 109.5° |
| H2 | CAX | H3 | 109.5° | 109.5° |
| H5 | CAW | H6 | 109.4° | 109.5° |
| H5 | CAW | H7 | 109.5° | 109.5° |
| H6 | CAW | H7 | 109.5° | 109.4° |
| H13 | CAU | H14 | 109.4° | 109.5° |
| H13 | CAU | H15 | 109.5° | 109.5° |
| H14 | CAU | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAP | CAQ | CAR | H11 | 180.0° | 179.8° |
| CAQ | CAP | CAO | H12 | 180.0° | 179.8° |
| CAP | CAQ | CAR | BRAV | 179.9° | 179.9° |
| CAP | CAQ | CAR | CAS | 0.3° | 0.0° |
| CAQ | CAP | CAO | OAT | 177.7° | 180.0° |
| CAQ | CAP | CAO | CAN | 0.1° | 0.5° |
| CAR | CAQ | CAP | CAO | 0.7° | 0.2° |
| CAQ | CAR | BRAV | CAS | 179.7° | 180.0° |
| CAQ | CAR | CAS | CAN | 2.0° | 0.0° |
| CAQ | CAR | CAS | H10 | 178.0° | 180.0° |
| CAR | CAQ | CAP | H12 | 179.3° | 180.0° |
| CAP | CAO | OAT | CAU | 14.0° | 0.0° |
| CAP | CAO | OAT | CAN | 177.7° | 179.5° |
| CAP | CAO | CAN | CAS | 1.6° | 0.5° |
| CAP | CAO | CAN | SAK | 179.4° | 179.8° |
| CAO | CAP | CAQ | H11 | 179.3° | 180.0° |
| CAU | OAT | CAO | CAN | 168.4° | 179.5° |
| OAT | CAU | H13 | H14 | 120.0° | 120.0° |
| OAT | CAU | H13 | H15 | 120.0° | 120.0° |
| OAT | CAU | H14 | H15 | 120.0° | 120.0° |
| BRAV | CAR | CAS | CAN | 178.2° | 180.0° |
| BRAV | CAR | CAS | H10 | 1.7° | 0.1° |
| BRAV | CAR | CAQ | H11 | 0.1° | 0.3° |
| CAR | CAS | CAN | CAO | 2.6° | 0.3° |
| CAR | CAS | CAN | H10 | 180.0° | 180.0° |
| CAR | CAS | CAN | SAK | 179.4° | 180.0° |
| CAS | CAR | CAQ | H11 | 179.6° | 179.7° |
| OAT | CAO | CAN | CAS | 176.2° | 180.0° |
| OAT | CAO | CAN | SAK | 1.7° | 0.3° |
| OAT | CAO | CAP | H12 | 2.3° | 0.3° |
| CAO | OAT | CAU | H13 | 180.0° | 60.0° |
| CAO | OAT | CAU | H14 | 60.0° | 60.0° |
| CAO | OAT | CAU | H15 | 60.0° | 180.0° |
| CAO | CAN | CAS | SAK | 178.0° | 179.7° |
| CAO | CAN | SAK | NAJ | 61.2° | 63.7° |
| CAO | CAN | SAK | OAM | 54.4° | 49.9° |
| CAO | CAN | SAK | OAL | 179.7° | 177.2° |
| CAO | CAN | CAS | H10 | 177.4° | 179.8° |
| CAN | CAO | CAP | H12 | 179.9° | 179.7° |
| CAX | CAB | CAC | CAA | 179.9° | 179.7° |
| CAX | CAB | CAC | CAD | 179.6° | 180.0° |
| CAX | CAB | CAA | NAJ | 2.3° | 0.0° |
| CAX | CAB | CAA | CAF | 178.7° | 179.7° |
| CAB | CAX | H1 | H2 | 120.0° | 120.0° |
| CAB | CAX | H1 | H3 | 120.0° | 120.0° |
| CAB | CAX | H2 | H3 | 120.0° | 120.0° |
| CAX | CAB | CAC | H4 | 0.4° | 0.0° |
| CAS | CAN | SAK | NAJ | 120.9° | 116.6° |
| CAS | CAN | SAK | OAM | 123.5° | 129.9° |
| CAS | CAN | SAK | OAL | 1.9° | 3.1° |
| CAN | SAK | NAJ | OAM | 114.9° | 113.5° |
| CAN | SAK | NAJ | OAL | 118.0° | 113.5° |
| CAN | SAK | OAM | OAL | 121.3° | 122.9° |
| CAN | SAK | NAJ | CAA | 70.9° | 67.8° |
| CAN | SAK | NAJ | H9 | 167.6° | 112.2° |
| SAK | CAN | CAS | H10 | 0.6° | 0.0° |
| CAB | CAC | CAD | H4 | 180.0° | 179.9° |
| CAB | CAC | CAD | OAG | 179.7° | 180.0° |
| CAB | CAC | CAD | CAE | 0.2° | 0.1° |
| CAC | CAB | CAA | NAJ | 177.6° | 179.7° |
| CAC | CAB | CAA | CAF | 1.2° | 0.6° |
| CAC | CAB | CAX | H1 | 90.0° | 90.0° |
| CAC | CAB | CAX | H2 | 150.0° | 150.0° |
| CAC | CAB | CAX | H3 | 30.1° | 30.0° |
| CAA | CAB | CAC | CAD | 0.3° | 0.4° |
| CAB | CAA | NAJ | SAK | 118.0° | 145.0° |
| CAB | CAA | NAJ | CAF | 176.3° | 179.7° |
| CAB | CAA | CAF | CAE | 1.7° | 0.6° |
| CAA | CAB | CAX | H1 | 89.9° | 90.3° |
| CAA | CAB | CAX | H2 | 30.1° | 29.7° |
| CAA | CAB | CAX | H3 | 150.1° | 149.7° |
| CAA | CAB | CAC | H4 | 179.7° | 179.7° |
| CAB | CAA | CAF | H8 | 178.3° | 179.6° |
| CAB | CAA | NAJ | H9 | 120.5° | 35.0° |
| CAC | CAD | OAG | CAE | 179.9° | 179.9° |
| CAC | CAD | OAG | NAH | 179.3° | 180.0° |
| CAC | CAD | CAE | CAF | 0.2° | 0.1° |
| CAC | CAD | CAE | CAI | 179.0° | 180.0° |
| NAJ | SAK | OAM | OAL | 124.2° | 123.0° |
| SAK | NAJ | CAA | H9 | 121.5° | 179.9° |
| SAK | NAJ | CAA | CAF | 65.7° | 35.4° |
| OAM | SAK | NAJ | CAA | 174.2° | 178.7° |
| OAM | SAK | NAJ | H9 | 52.8° | 1.2° |
| OAL | SAK | NAJ | CAA | 47.1° | 45.7° |
| OAL | SAK | NAJ | H9 | 74.4° | 134.2° |
| OAG | CAD | CAE | CAF | 179.8° | 180.0° |
| OAG | CAD | CAE | CAI | 0.9° | 0.0° |
| CAD | OAG | NAH | CAI | 0.2° | 0.0° |
| OAG | CAD | CAC | H4 | 0.3° | 0.0° |
| CAD | CAE | CAF | CAA | 1.2° | 0.3° |
| CAE | CAD | OAG | NAH | 0.7° | 0.0° |
| CAD | CAE | CAF | CAI | 179.0° | 180.0° |
| CAD | CAE | CAI | NAH | 0.8° | 0.0° |
| CAD | CAE | CAI | CAW | 179.0° | 180.0° |
| CAE | CAD | CAC | H4 | 179.8° | 180.0° |
| CAD | CAE | CAF | H8 | 178.8° | 179.9° |
| NAJ | CAA | CAF | CAE | 178.0° | 179.7° |
| NAJ | CAA | CAF | H8 | 2.0° | 0.0° |
| CAA | CAF | CAE | H8 | 180.0° | 179.7° |
| CAA | CAF | CAE | CAI | 177.8° | 179.7° |
| CAF | CAA | NAJ | H9 | 55.8° | 144.7° |
| OAG | NAH | CAI | CAE | 0.4° | 0.0° |
| OAG | NAH | CAI | CAW | 179.4° | 180.0° |
| CAF | CAE | CAI | NAH | 179.9° | 180.0° |
| CAF | CAE | CAI | CAW | 0.1° | 0.1° |
| CAE | CAI | NAH | CAW | 179.8° | 179.9° |
| CAE | CAI | CAW | H5 | 179.8° | 90.0° |
| CAE | CAI | CAW | H6 | 59.8° | 30.1° |
| CAE | CAI | CAW | H7 | 60.2° | 150.0° |
| CAI | CAE | CAF | H8 | 2.2° | 0.0° |
| NAH | CAI | CAW | H5 | 0.0° | 89.9° |
| NAH | CAI | CAW | H6 | 120.0° | 150.0° |
| NAH | CAI | CAW | H7 | 120.0° | 30.1° |
| CAI | CAW | H5 | H6 | 120.0° | 120.0° |
| CAI | CAW | H5 | H7 | 120.0° | 120.0° |
| CAI | CAW | H6 | H7 | 120.0° | 120.0° |
| H1 | CAX | H2 | H3 | 120.0° | 120.0° |
| H5 | CAW | H6 | H7 | 120.0° | 120.0° |
| H11 | CAQ | CAP | H12 | 0.7° | 0.2° |
| H13 | CAU | H14 | H15 | 120.0° | 120.0° |






