3WQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAT | sing | 1.40Å | 1.40Å | Aromatic |
| OAD | CAR | doub | 1.22Å | 1.25Å | |
| CAK | CAL | doub | 1.35Å | 1.38Å | Aromatic |
| CAK | CAS | sing | 1.41Å | 1.39Å | Aromatic |
| CAL | NAY | sing | 1.36Å | 1.42Å | Aromatic |
| OAQ | CAS | sing | 1.36Å | 1.38Å | |
| OAQ | CAP | sing | 1.43Å | 1.45Å | |
| CAR | CAB | sing | 1.51Å | 1.53Å | |
| CAR | CAU | sing | 1.40Å | 1.40Å | |
| CAS | CAN | doub | 1.38Å | 1.42Å | Aromatic |
| NAY | CAU | sing | 1.39Å | 1.37Å | Aromatic |
| NAY | CAX | sing | 1.37Å | 1.35Å | Aromatic |
| CAU | CAM | doub | 1.39Å | 1.36Å | Aromatic |
| CAP | CAO | sing | 1.53Å | 1.56Å | |
| CAN | CAX | sing | 1.40Å | 1.35Å | Aromatic |
| CAO | CAA | sing | 1.53Å | 1.54Å | |
| CAX | CAV | doub | 1.41Å | 1.34Å | Aromatic |
| CAM | CAV | sing | 1.39Å | 1.38Å | Aromatic |
| CAV | CAT | sing | 1.48Å | 1.37Å | |
| CAH | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAW | doub | 1.39Å | 1.41Å | Aromatic |
| CAJ | CAW | sing | 1.38Å | 1.40Å | Aromatic |
| CAW | SAZ | sing | 1.76Å | 1.76Å | |
| SAZ | CAC | sing | 1.81Å | 1.78Å | |
| SAZ | OAF | doub | 1.42Å | 1.46Å | |
| SAZ | OAE | doub | 1.42Å | 1.50Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | sing | 1.09Å | 1.10Å | |
| CAO | H5 | sing | 1.09Å | 1.10Å | |
| CAP | H6 | sing | 1.09Å | 1.10Å | |
| CAP | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.08Å | 1.08Å | |
| CAK | H9 | sing | 1.08Å | 1.08Å | |
| CAL | H10 | sing | 1.08Å | 1.08Å | |
| CAB | H11 | sing | 1.09Å | 1.10Å | |
| CAB | H12 | sing | 1.09Å | 1.10Å | |
| CAB | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.08Å | 1.08Å | |
| CAI | H15 | sing | 1.08Å | 1.08Å | |
| CAG | H16 | sing | 1.08Å | 1.08Å | |
| CAH | H17 | sing | 1.08Å | 1.08Å | |
| CAJ | H18 | sing | 1.08Å | 1.08Å | |
| CAC | H19 | sing | 1.09Å | 1.10Å | |
| CAC | H20 | sing | 1.09Å | 1.10Å | |
| CAC | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAG | CAH | 120.8° | 120.1° |
| CAG | CAI | CAT | 123.3° | 119.9° |
| CAG | CAI | H15 | 118.3° | 120.1° |
| CAI | CAG | H16 | 119.6° | 119.9° |
| CAG | CAH | CAJ | 116.9° | 120.3° |
| CAH | CAG | H16 | 119.6° | 120.0° |
| CAG | CAH | H17 | 121.5° | 119.9° |
| CAI | CAT | CAV | 117.4° | 120.2° |
| CAI | CAT | CAW | 115.4° | 119.7° |
| CAT | CAI | H15 | 118.4° | 120.0° |
| OAD | CAR | CAB | 117.6° | 120.1° |
| OAD | CAR | CAU | 124.3° | 120.0° |
| CAL | CAK | CAS | 119.4° | 120.2° |
| CAK | CAL | NAY | 117.4° | 121.0° |
| CAL | CAK | H9 | 120.3° | 119.9° |
| CAK | CAL | H10 | 121.3° | 119.5° |
| CAK | CAS | OAQ | 116.0° | 120.4° |
| CAK | CAS | CAN | 120.3° | 119.2° |
| CAS | CAK | H9 | 120.3° | 119.9° |
| CAL | NAY | CAU | 126.7° | 131.2° |
| CAL | NAY | CAX | 123.5° | 120.4° |
| NAY | CAL | H10 | 121.3° | 119.5° |
| CAS | OAQ | CAP | 118.7° | 117.0° |
| OAQ | CAS | CAN | 123.6° | 120.4° |
| OAQ | CAP | CAO | 109.3° | 109.5° |
| OAQ | CAP | H6 | 109.5° | 109.5° |
| OAQ | CAP | H7 | 109.5° | 109.5° |
| CAB | CAR | CAU | 118.0° | 120.0° |
| CAR | CAB | H11 | 109.5° | 109.4° |
| CAR | CAB | H12 | 109.5° | 109.5° |
| CAR | CAB | H13 | 109.5° | 109.5° |
| CAR | CAU | NAY | 123.8° | 125.8° |
| CAR | CAU | CAM | 129.7° | 125.8° |
| CAS | CAN | CAX | 120.1° | 119.2° |
| CAS | CAN | H8 | 120.0° | 120.4° |
| CAU | NAY | CAX | 109.7° | 108.4° |
| NAY | CAU | CAM | 106.4° | 108.4° |
| NAY | CAX | CAN | 119.2° | 120.1° |
| NAY | CAX | CAV | 107.6° | 108.2° |
| CAU | CAM | CAV | 108.0° | 107.6° |
| CAU | CAM | H14 | 126.0° | 126.2° |
| CAP | CAO | CAA | 109.6° | 109.5° |
| CAP | CAO | H4 | 109.5° | 109.4° |
| CAP | CAO | H5 | 109.4° | 109.4° |
| CAO | CAP | H6 | 109.5° | 109.4° |
| CAO | CAP | H7 | 109.5° | 109.5° |
| CAN | CAX | CAV | 133.2° | 131.7° |
| CAX | CAN | H8 | 119.9° | 120.4° |
| CAO | CAA | H1 | 109.5° | 109.4° |
| CAO | CAA | H2 | 109.5° | 109.5° |
| CAO | CAA | H3 | 109.5° | 109.5° |
| CAA | CAO | H4 | 109.4° | 109.5° |
| CAA | CAO | H5 | 109.4° | 109.5° |
| CAX | CAV | CAM | 108.3° | 107.4° |
| CAX | CAV | CAT | 125.2° | 126.3° |
| CAM | CAV | CAT | 126.4° | 126.3° |
| CAV | CAM | H14 | 126.0° | 126.2° |
| CAV | CAT | CAW | 127.2° | 120.1° |
| CAH | CAJ | CAW | 122.4° | 120.1° |
| CAJ | CAH | H17 | 121.5° | 119.8° |
| CAH | CAJ | H18 | 118.8° | 119.9° |
| CAT | CAW | CAJ | 121.2° | 119.9° |
| CAT | CAW | SAZ | 122.6° | 120.0° |
| CAJ | CAW | SAZ | 116.1° | 120.1° |
| CAW | CAJ | H18 | 118.8° | 120.0° |
| CAW | SAZ | CAC | 108.4° | 104.5° |
| CAW | SAZ | OAF | 110.0° | 104.3° |
| CAW | SAZ | OAE | 103.0° | 104.3° |
| CAC | SAZ | OAF | 112.9° | 110.5° |
| CAC | SAZ | OAE | 110.2° | 110.5° |
| SAZ | CAC | H19 | 109.5° | 109.5° |
| SAZ | CAC | H20 | 109.5° | 109.5° |
| SAZ | CAC | H21 | 109.5° | 109.5° |
| OAF | SAZ | OAE | 111.9° | 121.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAO | H5 | 109.5° | 109.5° |
| H6 | CAP | H7 | 109.5° | 109.5° |
| H11 | CAB | H12 | 109.5° | 109.4° |
| H11 | CAB | H13 | 109.5° | 109.5° |
| H12 | CAB | H13 | 109.5° | 109.5° |
| H19 | CAC | H20 | 109.5° | 109.4° |
| H19 | CAC | H21 | 109.4° | 109.4° |
| H20 | CAC | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAG | CAH | H16 | 180.0° | 179.9° |
| CAG | CAI | CAT | H15 | 180.0° | 180.0° |
| CAG | CAI | CAT | CAV | 177.8° | 179.9° |
| CAI | CAG | CAH | CAJ | 1.0° | 0.1° |
| CAG | CAI | CAT | CAW | 0.6° | 0.3° |
| CAI | CAG | CAH | H17 | 178.9° | 180.0° |
| CAH | CAG | CAI | CAT | 1.2° | 0.0° |
| CAG | CAH | CAJ | H17 | 180.0° | 180.0° |
| CAG | CAH | CAJ | CAW | 0.5° | 0.2° |
| CAH | CAG | CAI | H15 | 178.8° | 180.0° |
| CAG | CAH | CAJ | H18 | 179.5° | 179.9° |
| CAI | CAT | CAV | CAX | 81.6° | 75.5° |
| CAI | CAT | CAV | CAM | 94.4° | 104.0° |
| CAI | CAT | CAV | CAW | 176.8° | 179.6° |
| CAI | CAT | CAW | CAJ | 0.0° | 0.6° |
| CAI | CAT | CAW | SAZ | 178.6° | 179.7° |
| CAT | CAI | CAG | H16 | 178.8° | 179.9° |
| OAD | CAR | CAB | CAU | 179.1° | 179.9° |
| OAD | CAR | CAU | NAY | 0.1° | 0.1° |
| OAD | CAR | CAU | CAM | 177.8° | 180.0° |
| OAD | CAR | CAB | H11 | 0.0° | 90.0° |
| OAD | CAR | CAB | H12 | 120.0° | 29.9° |
| OAD | CAR | CAB | H13 | 120.0° | 150.0° |
| CAL | CAK | CAS | H9 | 180.0° | 179.9° |
| CAK | CAL | NAY | H10 | 180.0° | 179.9° |
| CAL | CAK | CAS | OAQ | 178.9° | 180.0° |
| CAL | CAK | CAS | CAN | 0.4° | 0.3° |
| CAK | CAL | NAY | CAU | 178.7° | 180.0° |
| CAK | CAL | NAY | CAX | 1.1° | 0.3° |
| CAS | CAK | CAL | NAY | 1.2° | 0.1° |
| CAK | CAS | OAQ | CAN | 179.3° | 179.7° |
| CAK | CAS | OAQ | CAP | 176.6° | 175.1° |
| CAK | CAS | CAN | CAX | 0.7° | 0.3° |
| CAK | CAS | CAN | H8 | 179.3° | 179.7° |
| CAS | CAK | CAL | H10 | 178.8° | 180.0° |
| CAL | NAY | CAU | CAR | 2.9° | 0.0° |
| CAL | NAY | CAU | CAX | 177.9° | 179.7° |
| CAL | NAY | CAU | CAM | 179.0° | 180.0° |
| CAL | NAY | CAX | CAN | 0.1° | 0.3° |
| CAL | NAY | CAX | CAV | 178.1° | 179.7° |
| NAY | CAL | CAK | H9 | 178.8° | 180.0° |
| CAS | OAQ | CAP | CAO | 174.3° | 175.1° |
| OAQ | CAS | CAN | CAX | 179.9° | 180.0° |
| CAS | OAQ | CAP | H6 | 54.4° | 55.1° |
| CAS | OAQ | CAP | H7 | 65.7° | 64.9° |
| OAQ | CAS | CAN | H8 | 0.1° | 0.0° |
| OAQ | CAS | CAK | H9 | 1.1° | 0.0° |
| CAP | OAQ | CAS | CAN | 4.2° | 5.3° |
| OAQ | CAP | CAO | H6 | 120.0° | 120.0° |
| OAQ | CAP | CAO | H7 | 120.0° | 120.0° |
| OAQ | CAP | CAO | CAA | 139.9° | 180.0° |
| OAQ | CAP | CAO | H4 | 100.1° | 60.0° |
| OAQ | CAP | CAO | H5 | 19.9° | 60.0° |
| OAQ | CAP | H6 | H7 | 120.1° | 120.0° |
| CAB | CAR | CAU | NAY | 178.9° | 180.0° |
| CAB | CAR | CAU | CAM | 1.2° | 0.0° |
| CAR | CAB | H11 | H12 | 120.0° | 119.9° |
| CAR | CAB | H11 | H13 | 120.0° | 120.0° |
| CAR | CAB | H12 | H13 | 120.0° | 120.0° |
| CAR | CAU | NAY | CAM | 178.2° | 180.0° |
| CAR | CAU | NAY | CAX | 179.3° | 179.7° |
| CAR | CAU | CAM | CAV | 179.6° | 179.5° |
| CAU | CAR | CAB | H11 | 179.1° | 90.1° |
| CAU | CAR | CAB | H12 | 60.9° | 150.0° |
| CAU | CAR | CAB | H13 | 59.1° | 29.9° |
| CAR | CAU | CAM | H14 | 0.4° | 0.0° |
| CAS | CAN | CAX | NAY | 0.8° | 0.1° |
| CAS | CAN | CAX | H8 | 180.0° | 180.0° |
| CAS | CAN | CAX | CAV | 178.5° | 180.0° |
| CAN | CAS | CAK | H9 | 179.6° | 179.7° |
| CAU | NAY | CAX | CAN | 178.1° | 179.9° |
| CAU | NAY | CAX | CAV | 0.2° | 0.0° |
| NAY | CAU | CAM | CAV | 1.5° | 0.5° |
| CAU | NAY | CAL | H10 | 1.3° | 0.1° |
| NAY | CAU | CAM | H14 | 178.5° | 180.0° |
| CAX | NAY | CAU | CAM | 1.1° | 0.3° |
| NAY | CAX | CAN | CAV | 177.7° | 179.9° |
| NAY | CAX | CAV | CAM | 0.8° | 0.3° |
| NAY | CAX | CAV | CAT | 175.9° | 179.9° |
| NAY | CAX | CAN | H8 | 179.2° | 179.9° |
| CAX | NAY | CAL | H10 | 178.9° | 179.6° |
| CAU | CAM | CAV | CAX | 1.5° | 0.5° |
| CAU | CAM | CAV | H14 | 180.0° | 179.5° |
| CAU | CAM | CAV | CAT | 175.1° | 179.9° |
| CAP | CAO | CAA | H4 | 120.0° | 120.0° |
| CAP | CAO | CAA | H5 | 120.0° | 120.0° |
| CAP | CAO | CAA | H1 | 180.0° | 60.0° |
| CAP | CAO | CAA | H2 | 60.0° | 60.0° |
| CAP | CAO | CAA | H3 | 60.0° | 180.0° |
| CAP | CAO | H4 | H5 | 120.0° | 119.9° |
| CAO | CAP | H6 | H7 | 120.1° | 120.0° |
| CAN | CAX | CAV | CAM | 178.7° | 179.6° |
| CAN | CAX | CAV | CAT | 2.0° | 0.0° |
| CAO | CAA | H1 | H2 | 120.0° | 120.0° |
| CAO | CAA | H1 | H3 | 120.0° | 120.0° |
| CAO | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAO | H4 | H5 | 119.9° | 120.0° |
| CAA | CAO | CAP | H6 | 19.9° | 60.0° |
| CAA | CAO | CAP | H7 | 100.1° | 60.0° |
| CAX | CAV | CAM | CAT | 176.6° | 179.6° |
| CAX | CAV | CAT | CAW | 101.6° | 104.1° |
| CAV | CAX | CAN | H8 | 1.5° | 0.0° |
| CAX | CAV | CAM | H14 | 178.5° | 180.0° |
| CAM | CAV | CAT | CAW | 82.4° | 76.3° |
| CAV | CAT | CAW | CAJ | 176.8° | 179.8° |
| CAV | CAT | CAW | SAZ | 1.7° | 0.1° |
| CAT | CAV | CAM | H14 | 4.8° | 0.4° |
| CAV | CAT | CAI | H15 | 2.2° | 0.1° |
| CAH | CAJ | CAW | CAT | 0.0° | 0.6° |
| CAH | CAJ | CAW | H18 | 180.0° | 179.7° |
| CAH | CAJ | CAW | SAZ | 178.7° | 179.7° |
| CAJ | CAH | CAG | H16 | 179.0° | 180.0° |
| CAT | CAW | CAJ | SAZ | 178.7° | 179.7° |
| CAT | CAW | SAZ | CAC | 77.0° | 65.3° |
| CAT | CAW | SAZ | OAF | 46.8° | 178.7° |
| CAT | CAW | SAZ | OAE | 166.2° | 50.8° |
| CAW | CAT | CAI | H15 | 179.4° | 179.7° |
| CAT | CAW | CAJ | H18 | 179.9° | 179.7° |
| CAJ | CAW | SAZ | CAC | 101.6° | 115.0° |
| CAJ | CAW | SAZ | OAF | 134.5° | 1.0° |
| CAJ | CAW | SAZ | OAE | 15.1° | 128.9° |
| CAW | CAJ | CAH | H17 | 179.5° | 179.7° |
| CAW | SAZ | CAC | OAF | 122.1° | 111.6° |
| CAW | SAZ | CAC | OAE | 112.0° | 111.7° |
| CAW | SAZ | OAF | OAE | 113.8° | 116.8° |
| SAZ | CAW | CAJ | H18 | 1.3° | 0.1° |
| CAW | SAZ | CAC | H19 | 180.0° | 65.4° |
| CAW | SAZ | CAC | H20 | 60.0° | 174.6° |
| CAW | SAZ | CAC | H21 | 60.0° | 54.6° |
| CAC | SAZ | OAF | OAE | 125.0° | 131.5° |
| SAZ | CAC | H19 | H20 | 120.0° | 120.0° |
| SAZ | CAC | H19 | H21 | 120.0° | 120.0° |
| SAZ | CAC | H20 | H21 | 120.0° | 120.1° |
| OAF | SAZ | CAC | H19 | 57.9° | 177.0° |
| OAF | SAZ | CAC | H20 | 62.1° | 63.0° |
| OAF | SAZ | CAC | H21 | 177.9° | 57.1° |
| OAE | SAZ | CAC | H19 | 68.0° | 46.3° |
| OAE | SAZ | CAC | H20 | 172.0° | 73.7° |
| OAE | SAZ | CAC | H21 | 52.0° | 166.3° |
| H1 | CAA | H2 | H3 | 119.9° | 120.0° |
| H1 | CAA | CAO | H4 | 59.9° | 60.0° |
| H1 | CAA | CAO | H5 | 60.0° | 180.0° |
| H2 | CAA | CAO | H4 | 179.9° | 180.0° |
| H2 | CAA | CAO | H5 | 60.0° | 60.0° |
| H3 | CAA | CAO | H4 | 60.0° | 60.0° |
| H3 | CAA | CAO | H5 | 180.0° | 60.1° |
| H4 | CAO | CAP | H6 | 139.9° | 180.0° |
| H4 | CAO | CAP | H7 | 19.9° | 60.0° |
| H5 | CAO | CAP | H6 | 100.1° | 60.0° |
| H5 | CAO | CAP | H7 | 139.9° | 180.0° |
| H9 | CAK | CAL | H10 | 1.2° | 0.1° |
| H11 | CAB | H12 | H13 | 120.0° | 120.0° |
| H15 | CAI | CAG | H16 | 1.2° | 0.1° |
| H16 | CAG | CAH | H17 | 1.0° | 0.1° |
| H17 | CAH | CAJ | H18 | 0.5° | 0.0° |
| H19 | CAC | H20 | H21 | 120.0° | 119.9° |
