3TW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAR | sing | 1.43Å | 1.43Å | |
| OAR | CAM | sing | 1.43Å | 1.43Å | |
| CAM | CAN | sing | 1.53Å | 1.52Å | |
| OAS | CAN | sing | 1.43Å | 1.43Å | |
| OAS | CAU | sing | 1.36Å | 1.38Å | |
| CAG | CAU | doub | 1.40Å | 1.40Å | Aromatic |
| CAG | CAJ | sing | 1.36Å | 1.39Å | Aromatic |
| CAU | CAK | sing | 1.37Å | 1.40Å | Aromatic |
| CAJ | CAZ | doub | 1.41Å | 1.39Å | Aromatic |
| CAK | CAY | doub | 1.40Å | 1.39Å | Aromatic |
| CAZ | CAY | sing | 1.42Å | 1.40Å | Aromatic |
| CAZ | NAQ | sing | 1.34Å | 1.35Å | Aromatic |
| CAY | CAI | sing | 1.41Å | 1.38Å | Aromatic |
| NAQ | CAW | doub | 1.32Å | 1.34Å | Aromatic |
| CAI | CAH | doub | 1.36Å | 1.39Å | Aromatic |
| CAW | CAH | sing | 1.40Å | 1.39Å | Aromatic |
| CAW | CAX | sing | 1.48Å | 1.49Å | |
| NAO | CAX | sing | 1.34Å | 1.36Å | Aromatic |
| NAO | NAP | doub | 1.29Å | 1.42Å | Aromatic |
| CAX | CAL | doub | 1.36Å | 1.40Å | Aromatic |
| NAP | NBA | sing | 1.40Å | 1.38Å | Aromatic |
| CAL | NBA | sing | 1.35Å | 1.34Å | Aromatic |
| NBA | CAV | sing | 1.40Å | 1.34Å | |
| CAV | CAF | doub | 1.39Å | 1.41Å | Aromatic |
| CAV | CAE | sing | 1.39Å | 1.40Å | Aromatic |
| CAF | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAT | doub | 1.39Å | 1.37Å | Aromatic |
| CAC | CAT | sing | 1.39Å | 1.37Å | Aromatic |
| CAT | OAB | sing | 1.36Å | 1.34Å | |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| CAC | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAL | H6 | sing | 1.08Å | 1.08Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å | |
| CAK | H9 | sing | 1.08Å | 1.08Å | |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| CAN | H12 | sing | 1.09Å | 1.10Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| CAA | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAR | CAM | 113.1° | 113.9° |
| OAR | CAA | H16 | 109.5° | 109.5° |
| OAR | CAA | H17 | 109.4° | 109.5° |
| OAR | CAA | H18 | 109.5° | 109.5° |
| OAR | CAM | CAN | 107.2° | 109.4° |
| OAR | CAM | H14 | 110.0° | 109.5° |
| OAR | CAM | H15 | 110.0° | 109.4° |
| CAM | CAN | OAS | 108.2° | 109.5° |
| CAM | CAN | H12 | 109.8° | 109.5° |
| CAM | CAN | H13 | 109.8° | 109.4° |
| CAN | CAM | H14 | 110.1° | 109.5° |
| CAN | CAM | H15 | 110.0° | 109.5° |
| CAN | OAS | CAU | 121.9° | 117.0° |
| OAS | CAN | H12 | 109.8° | 109.5° |
| OAS | CAN | H13 | 109.8° | 109.5° |
| OAS | CAU | CAG | 117.8° | 119.7° |
| OAS | CAU | CAK | 121.7° | 119.6° |
| CAU | CAG | CAJ | 120.8° | 121.0° |
| CAG | CAU | CAK | 120.5° | 120.7° |
| CAU | CAG | H11 | 119.6° | 119.5° |
| CAG | CAJ | CAZ | 118.9° | 119.8° |
| CAG | CAJ | H10 | 120.6° | 120.2° |
| CAJ | CAG | H11 | 119.6° | 119.5° |
| CAU | CAK | CAY | 118.5° | 119.6° |
| CAU | CAK | H9 | 120.7° | 120.2° |
| CAJ | CAZ | CAY | 120.6° | 119.2° |
| CAJ | CAZ | NAQ | 118.8° | 120.9° |
| CAZ | CAJ | H10 | 120.6° | 120.0° |
| CAK | CAY | CAZ | 120.7° | 119.6° |
| CAK | CAY | CAI | 120.1° | 121.2° |
| CAY | CAK | H9 | 120.8° | 120.2° |
| CAY | CAZ | NAQ | 120.5° | 119.9° |
| CAZ | CAY | CAI | 119.2° | 119.2° |
| CAZ | NAQ | CAW | 120.9° | 121.3° |
| CAY | CAI | CAH | 119.1° | 118.2° |
| CAY | CAI | H8 | 120.4° | 120.9° |
| NAQ | CAW | CAH | 120.6° | 121.5° |
| NAQ | CAW | CAX | 117.8° | 119.2° |
| CAI | CAH | CAW | 119.6° | 119.9° |
| CAI | CAH | H7 | 120.2° | 120.1° |
| CAH | CAI | H8 | 120.5° | 120.9° |
| CAH | CAW | CAX | 121.5° | 119.3° |
| CAW | CAH | H7 | 120.2° | 120.1° |
| CAW | CAX | NAO | 123.9° | 125.7° |
| CAW | CAX | CAL | 127.0° | 125.7° |
| CAX | NAO | NAP | 108.9° | 109.7° |
| NAO | CAX | CAL | 109.1° | 108.6° |
| NAO | NAP | NBA | 103.3° | 108.3° |
| CAX | CAL | NBA | 105.0° | 106.8° |
| CAX | CAL | H6 | 127.5° | 126.6° |
| NAP | NBA | CAL | 113.8° | 106.7° |
| NAP | NBA | CAV | 121.4° | 126.7° |
| CAL | NBA | CAV | 124.8° | 126.6° |
| NBA | CAL | H6 | 127.5° | 126.7° |
| NBA | CAV | CAF | 122.2° | 120.0° |
| NBA | CAV | CAE | 122.3° | 120.0° |
| CAF | CAV | CAE | 115.5° | 120.0° |
| CAV | CAF | CAD | 122.4° | 119.9° |
| CAV | CAF | H5 | 118.8° | 120.1° |
| CAV | CAE | CAC | 122.3° | 120.0° |
| CAV | CAE | H3 | 118.8° | 120.0° |
| CAF | CAD | CAT | 119.7° | 120.0° |
| CAF | CAD | H4 | 120.2° | 120.0° |
| CAD | CAF | H5 | 118.8° | 120.0° |
| CAE | CAC | CAT | 119.8° | 120.0° |
| CAE | CAC | H2 | 120.1° | 120.0° |
| CAC | CAE | H3 | 118.9° | 120.0° |
| CAD | CAT | CAC | 120.2° | 120.0° |
| CAD | CAT | OAB | 121.0° | 120.0° |
| CAT | CAD | H4 | 120.2° | 120.0° |
| CAC | CAT | OAB | 118.7° | 120.0° |
| CAT | CAC | H2 | 120.1° | 120.0° |
| CAT | OAB | H1 | 109.5° | 114.0° |
| H12 | CAN | H13 | 109.5° | 109.4° |
| H14 | CAM | H15 | 109.5° | 109.5° |
| H16 | CAA | H17 | 109.5° | 109.4° |
| H16 | CAA | H18 | 109.5° | 109.4° |
| H17 | CAA | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAR | CAM | CAN | 160.9° | 180.0° |
| CAA | OAR | CAM | H14 | 41.2° | 60.0° |
| CAA | OAR | CAM | H15 | 79.5° | 60.0° |
| OAR | CAA | H16 | H17 | 120.0° | 120.1° |
| OAR | CAA | H16 | H18 | 120.0° | 120.0° |
| OAR | CAA | H17 | H18 | 120.0° | 120.0° |
| OAR | CAM | CAN | H14 | 119.7° | 120.0° |
| OAR | CAM | CAN | H15 | 119.6° | 119.9° |
| OAR | CAM | CAN | OAS | 65.5° | 65.0° |
| OAR | CAM | CAN | H12 | 54.4° | 55.1° |
| OAR | CAM | CAN | H13 | 174.7° | 175.0° |
| OAR | CAM | H14 | H15 | 121.0° | 120.0° |
| CAM | OAR | CAA | H16 | 180.0° | 60.0° |
| CAM | OAR | CAA | H17 | 60.0° | 60.0° |
| CAM | OAR | CAA | H18 | 60.0° | 180.0° |
| CAM | CAN | OAS | H12 | 119.8° | 120.1° |
| CAM | CAN | OAS | H13 | 119.8° | 120.0° |
| CAM | CAN | OAS | CAU | 171.2° | 180.0° |
| CAM | CAN | H12 | H13 | 120.6° | 119.9° |
| CAN | CAM | H14 | H15 | 121.1° | 120.1° |
| CAN | OAS | CAU | CAG | 179.0° | 0.0° |
| CAN | OAS | CAU | CAK | 0.4° | 179.5° |
| OAS | CAN | H12 | H13 | 120.6° | 120.0° |
| OAS | CAN | CAM | H14 | 174.9° | 175.0° |
| OAS | CAN | CAM | H15 | 54.2° | 54.9° |
| OAS | CAU | CAG | CAK | 179.4° | 179.5° |
| OAS | CAU | CAG | CAJ | 179.2° | 180.0° |
| OAS | CAU | CAK | CAY | 179.6° | 179.5° |
| OAS | CAU | CAK | H9 | 0.4° | 0.5° |
| OAS | CAU | CAG | H11 | 0.8° | 0.4° |
| CAU | OAS | CAN | H12 | 51.4° | 60.0° |
| CAU | OAS | CAN | H13 | 69.1° | 60.0° |
| CAU | CAG | CAJ | H11 | 180.0° | 179.6° |
| CAU | CAG | CAJ | CAZ | 0.2° | 0.4° |
| CAG | CAU | CAK | CAY | 0.2° | 0.0° |
| CAG | CAU | CAK | H9 | 179.8° | 180.0° |
| CAU | CAG | CAJ | H10 | 179.8° | 179.5° |
| CAJ | CAG | CAU | CAK | 0.2° | 0.5° |
| CAG | CAJ | CAZ | H10 | 180.0° | 180.0° |
| CAG | CAJ | CAZ | CAY | 0.1° | 0.1° |
| CAG | CAJ | CAZ | NAQ | 179.9° | 179.3° |
| CAU | CAK | CAY | H9 | 180.0° | 180.0° |
| CAU | CAK | CAY | CAZ | 0.6° | 0.5° |
| CAU | CAK | CAY | CAI | 179.8° | 180.0° |
| CAK | CAU | CAG | H11 | 179.8° | 180.0° |
| CAJ | CAZ | CAY | CAK | 0.5° | 0.5° |
| CAJ | CAZ | CAY | NAQ | 179.9° | 179.2° |
| CAJ | CAZ | CAY | CAI | 179.9° | 180.0° |
| CAJ | CAZ | NAQ | CAW | 180.0° | 179.8° |
| CAZ | CAJ | CAG | H11 | 179.8° | 180.0° |
| CAK | CAY | CAZ | CAI | 179.6° | 179.5° |
| CAK | CAY | CAZ | NAQ | 179.5° | 179.8° |
| CAK | CAY | CAI | CAH | 179.4° | 180.0° |
| CAK | CAY | CAI | H8 | 0.5° | 0.1° |
| CAY | CAZ | NAQ | CAW | 0.0° | 0.6° |
| CAZ | CAY | CAI | CAH | 0.2° | 0.5° |
| CAZ | CAY | CAI | H8 | 179.9° | 179.5° |
| CAZ | CAY | CAK | H9 | 179.5° | 179.5° |
| CAY | CAZ | CAJ | H10 | 179.9° | 180.0° |
| NAQ | CAZ | CAY | CAI | 0.1° | 0.8° |
| CAZ | NAQ | CAW | CAH | 0.0° | 0.1° |
| CAZ | NAQ | CAW | CAX | 178.8° | 179.7° |
| NAQ | CAZ | CAJ | H10 | 0.1° | 0.8° |
| CAY | CAI | CAH | H8 | 180.0° | 180.0° |
| CAY | CAI | CAH | CAW | 0.2° | 0.1° |
| CAY | CAI | CAH | H7 | 179.8° | 180.0° |
| CAI | CAY | CAK | H9 | 0.2° | 0.0° |
| NAQ | CAW | CAH | CAI | 0.1° | 0.2° |
| NAQ | CAW | CAH | CAX | 178.7° | 179.8° |
| NAQ | CAW | CAX | NAO | 9.3° | 179.8° |
| NAQ | CAW | CAX | CAL | 170.3° | 0.2° |
| NAQ | CAW | CAH | H7 | 179.9° | 179.7° |
| CAI | CAH | CAW | H7 | 180.0° | 179.9° |
| CAI | CAH | CAW | CAX | 178.7° | 180.0° |
| CAH | CAW | CAX | NAO | 171.9° | 0.0° |
| CAH | CAW | CAX | CAL | 8.5° | 180.0° |
| CAW | CAH | CAI | H8 | 179.9° | 180.0° |
| CAW | CAX | NAO | CAL | 179.7° | 180.0° |
| CAW | CAX | NAO | NAP | 179.2° | 179.9° |
| CAW | CAX | CAL | NBA | 179.1° | 179.8° |
| CAW | CAX | CAL | H6 | 0.9° | 0.1° |
| CAX | CAW | CAH | H7 | 1.4° | 0.0° |
| CAX | NAO | NAP | NBA | 0.3° | 0.1° |
| NAO | CAX | CAL | NBA | 0.6° | 0.2° |
| NAO | CAX | CAL | H6 | 179.5° | 179.9° |
| NAP | NAO | CAX | CAL | 0.5° | 0.0° |
| NAO | NAP | NBA | CAL | 0.1° | 0.3° |
| NAO | NAP | NBA | CAV | 179.0° | 180.0° |
| CAX | CAL | NBA | NAP | 0.4° | 0.3° |
| CAX | CAL | NBA | H6 | 180.0° | 179.9° |
| CAX | CAL | NBA | CAV | 179.3° | 180.0° |
| NAP | NBA | CAL | CAV | 178.9° | 179.7° |
| NAP | NBA | CAV | CAF | 32.0° | 0.3° |
| NAP | NBA | CAV | CAE | 146.8° | 179.4° |
| NAP | NBA | CAL | H6 | 179.6° | 179.8° |
| CAL | NBA | CAV | CAF | 146.8° | 180.0° |
| CAL | NBA | CAV | CAE | 34.4° | 0.2° |
| NBA | CAV | CAF | CAE | 178.9° | 179.8° |
| NBA | CAV | CAF | CAD | 179.2° | 180.0° |
| NBA | CAV | CAE | CAC | 179.0° | 180.0° |
| NBA | CAV | CAE | H3 | 1.0° | 0.0° |
| NBA | CAV | CAF | H5 | 0.8° | 0.1° |
| CAV | NBA | CAL | H6 | 0.8° | 0.1° |
| CAV | CAF | CAD | H5 | 180.0° | 179.9° |
| CAF | CAV | CAE | CAC | 2.1° | 0.2° |
| CAV | CAF | CAD | CAT | 1.6° | 0.0° |
| CAF | CAV | CAE | H3 | 177.9° | 179.8° |
| CAV | CAF | CAD | H4 | 178.3° | 180.0° |
| CAE | CAV | CAF | CAD | 1.9° | 0.2° |
| CAV | CAE | CAC | H3 | 180.0° | 180.0° |
| CAV | CAE | CAC | CAT | 2.1° | 0.0° |
| CAV | CAE | CAC | H2 | 178.0° | 180.0° |
| CAE | CAV | CAF | H5 | 178.1° | 179.7° |
| CAF | CAD | CAT | H4 | 180.0° | 180.0° |
| CAF | CAD | CAT | CAC | 1.5° | 0.2° |
| CAF | CAD | CAT | OAB | 179.9° | 180.0° |
| CAE | CAC | CAT | CAD | 1.7° | 0.2° |
| CAE | CAC | CAT | H2 | 180.0° | 180.0° |
| CAE | CAC | CAT | OAB | 179.7° | 180.0° |
| CAD | CAT | CAC | OAB | 178.6° | 179.8° |
| CAD | CAT | OAB | H1 | 180.0° | 90.3° |
| CAD | CAT | CAC | H2 | 178.3° | 179.8° |
| CAT | CAD | CAF | H5 | 178.3° | 179.9° |
| CAC | CAT | OAB | H1 | 1.4° | 89.9° |
| CAT | CAC | CAE | H3 | 177.9° | 180.0° |
| CAC | CAT | CAD | H4 | 178.5° | 179.7° |
| OAB | CAT | CAC | H2 | 0.3° | 0.0° |
| OAB | CAT | CAD | H4 | 0.1° | 0.0° |
| H2 | CAC | CAE | H3 | 2.1° | 0.0° |
| H4 | CAD | CAF | H5 | 1.7° | 0.0° |
| H7 | CAH | CAI | H8 | 0.2° | 0.1° |
| H10 | CAJ | CAG | H11 | 0.2° | 0.1° |
| H12 | CAN | CAM | H14 | 65.3° | 64.9° |
| H12 | CAN | CAM | H15 | 174.0° | 175.0° |
| H13 | CAN | CAM | H14 | 55.1° | 55.0° |
| H13 | CAN | CAM | H15 | 65.6° | 65.1° |
| H16 | CAA | H17 | H18 | 120.0° | 119.9° |
