6LU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAS | CAL | sing | 1.51Å | 1.53Å | |
| CAL | CAK | doub | 1.38Å | 1.38Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAJ | sing | 1.39Å | 1.38Å | Aromatic |
| CAM | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | NAI | sing | 1.40Å | 1.44Å | |
| CAJ | CAO | doub | 1.39Å | 1.38Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAR | sing | 1.51Å | 1.53Å | |
| NAI | CAH | sing | 1.35Å | 1.44Å | |
| CAH | OAP | doub | 1.22Å | 1.18Å | |
| CAH | NAG | sing | 1.35Å | 1.43Å | |
| NAG | CAF | sing | 1.40Å | 1.44Å | |
| CAF | CAE | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | CAA | sing | 1.39Å | 1.36Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAA | CAB | doub | 1.38Å | 1.36Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | CAC | sing | 1.38Å | 1.37Å | Aromatic |
| CAC | SAQ | sing | 1.76Å | 1.80Å | |
| OAU | SAQ | doub | 1.42Å | 1.64Å | |
| NAV | SAQ | sing | 1.66Å | 1.64Å | |
| SAQ | OAT | doub | 1.42Å | 1.62Å | |
| CAR | H1 | sing | 1.09Å | 1.10Å | |
| CAR | H2 | sing | 1.09Å | 1.10Å | |
| CAR | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | sing | 1.08Å | 1.08Å | |
| CAM | H5 | sing | 1.08Å | 1.08Å | |
| CAS | H6 | sing | 1.09Å | 1.10Å | |
| CAS | H7 | sing | 1.09Å | 1.10Å | |
| CAS | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.08Å | 1.08Å | |
| NAI | H10 | sing | 0.97Å | 1.00Å | |
| NAG | H11 | sing | 0.97Å | 1.00Å | |
| CAE | H12 | sing | 1.08Å | 1.08Å | |
| CAD | H13 | sing | 1.08Å | 1.08Å | |
| NAV | H14 | sing | 0.97Å | 1.00Å | |
| NAV | H15 | sing | 0.97Å | 1.00Å | |
| CAB | H16 | sing | 1.08Å | 1.08Å | |
| CAA | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAS | CAL | CAK | 119.0° | 120.0° |
| CAS | CAL | CAM | 121.3° | 119.9° |
| CAL | CAS | H6 | 109.5° | 109.5° |
| CAL | CAS | H7 | 109.5° | 109.5° |
| CAL | CAS | H8 | 109.4° | 109.5° |
| CAK | CAL | CAM | 119.7° | 120.1° |
| CAL | CAK | CAJ | 119.7° | 119.9° |
| CAL | CAK | H9 | 120.2° | 120.0° |
| CAL | CAM | CAN | 120.2° | 120.1° |
| CAL | CAM | H5 | 119.9° | 119.9° |
| CAK | CAJ | NAI | 118.4° | 120.0° |
| CAK | CAJ | CAO | 121.3° | 119.9° |
| CAJ | CAK | H9 | 120.2° | 120.1° |
| CAM | CAN | CAO | 120.1° | 120.1° |
| CAM | CAN | CAR | 120.4° | 119.9° |
| CAN | CAM | H5 | 119.9° | 119.9° |
| NAI | CAJ | CAO | 120.3° | 120.1° |
| CAJ | NAI | CAH | 123.5° | 119.9° |
| CAJ | NAI | H10 | 118.3° | 120.1° |
| CAJ | CAO | CAN | 119.1° | 119.9° |
| CAJ | CAO | H4 | 120.5° | 120.1° |
| CAO | CAN | CAR | 119.5° | 120.0° |
| CAN | CAO | H4 | 120.5° | 120.0° |
| CAN | CAR | H1 | 109.5° | 109.4° |
| CAN | CAR | H2 | 109.4° | 109.5° |
| CAN | CAR | H3 | 109.5° | 109.4° |
| NAI | CAH | OAP | 123.8° | 120.0° |
| NAI | CAH | NAG | 113.9° | 120.0° |
| CAH | NAI | H10 | 118.3° | 120.0° |
| OAP | CAH | NAG | 122.2° | 120.0° |
| CAH | NAG | CAF | 128.1° | 120.0° |
| CAH | NAG | H11 | 116.0° | 120.0° |
| NAG | CAF | CAE | 128.4° | 120.0° |
| NAG | CAF | CAA | 109.1° | 120.0° |
| CAF | NAG | H11 | 115.9° | 120.0° |
| CAE | CAF | CAA | 122.5° | 119.9° |
| CAF | CAE | CAD | 118.0° | 119.9° |
| CAF | CAE | H12 | 121.0° | 120.1° |
| CAF | CAA | CAB | 119.9° | 119.9° |
| CAF | CAA | H17 | 120.0° | 120.1° |
| CAE | CAD | CAC | 117.6° | 120.1° |
| CAD | CAE | H12 | 121.0° | 120.0° |
| CAE | CAD | H13 | 121.2° | 119.9° |
| CAA | CAB | CAC | 119.5° | 120.1° |
| CAA | CAB | H16 | 120.2° | 120.0° |
| CAB | CAA | H17 | 120.1° | 120.0° |
| CAD | CAC | CAB | 122.6° | 120.2° |
| CAD | CAC | SAQ | 124.3° | 119.9° |
| CAC | CAD | H13 | 121.2° | 120.0° |
| CAB | CAC | SAQ | 113.1° | 119.9° |
| CAC | CAB | H16 | 120.2° | 119.9° |
| CAC | SAQ | OAU | 108.3° | 106.4° |
| CAC | SAQ | NAV | 108.0° | 107.2° |
| CAC | SAQ | OAT | 106.7° | 106.4° |
| OAU | SAQ | NAV | 109.6° | 106.4° |
| OAU | SAQ | OAT | 109.3° | 123.2° |
| NAV | SAQ | OAT | 114.7° | 106.4° |
| SAQ | NAV | H14 | 109.5° | 120.0° |
| SAQ | NAV | H15 | 109.4° | 120.0° |
| H1 | CAR | H2 | 109.5° | 109.5° |
| H1 | CAR | H3 | 109.5° | 109.5° |
| H2 | CAR | H3 | 109.5° | 109.5° |
| H6 | CAS | H7 | 109.5° | 109.5° |
| H6 | CAS | H8 | 109.5° | 109.5° |
| H7 | CAS | H8 | 109.5° | 109.4° |
| H14 | NAV | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAS | CAL | CAK | CAM | 179.8° | 179.9° |
| CAS | CAL | CAK | CAJ | 179.7° | 180.0° |
| CAS | CAL | CAM | CAN | 180.0° | 179.8° |
| CAS | CAL | CAM | H5 | 0.0° | 0.2° |
| CAL | CAS | H6 | H7 | 120.0° | 120.1° |
| CAL | CAS | H6 | H8 | 120.0° | 120.0° |
| CAL | CAS | H7 | H8 | 120.0° | 120.0° |
| CAS | CAL | CAK | H9 | 0.3° | 0.1° |
| CAL | CAK | CAJ | H9 | 180.0° | 179.8° |
| CAK | CAL | CAM | CAN | 0.2° | 0.1° |
| CAL | CAK | CAJ | NAI | 179.7° | 180.0° |
| CAL | CAK | CAJ | CAO | 0.8° | 0.4° |
| CAK | CAL | CAM | H5 | 179.8° | 180.0° |
| CAK | CAL | CAS | H6 | 90.1° | 90.0° |
| CAK | CAL | CAS | H7 | 149.9° | 149.9° |
| CAK | CAL | CAS | H8 | 29.9° | 30.0° |
| CAM | CAL | CAK | CAJ | 0.5° | 0.2° |
| CAL | CAM | CAN | H5 | 180.0° | 180.0° |
| CAL | CAM | CAN | CAO | 0.2° | 0.1° |
| CAL | CAM | CAN | CAR | 179.9° | 179.7° |
| CAM | CAL | CAS | H6 | 90.1° | 89.8° |
| CAM | CAL | CAS | H7 | 29.9° | 30.2° |
| CAM | CAL | CAS | H8 | 149.9° | 150.2° |
| CAM | CAL | CAK | H9 | 179.5° | 180.0° |
| CAK | CAJ | NAI | CAO | 179.0° | 179.5° |
| CAK | CAJ | CAO | CAN | 0.8° | 0.5° |
| CAK | CAJ | NAI | CAH | 127.4° | 145.0° |
| CAK | CAJ | CAO | H4 | 179.2° | 179.5° |
| CAK | CAJ | NAI | H10 | 52.6° | 35.1° |
| CAM | CAN | CAO | CAJ | 0.5° | 0.2° |
| CAM | CAN | CAO | CAR | 179.9° | 179.7° |
| CAM | CAN | CAR | H1 | 90.0° | 90.3° |
| CAM | CAN | CAR | H2 | 150.0° | 29.7° |
| CAM | CAN | CAR | H3 | 30.0° | 149.8° |
| CAM | CAN | CAO | H4 | 179.5° | 179.8° |
| NAI | CAJ | CAO | CAN | 179.7° | 180.0° |
| CAJ | NAI | CAH | H10 | 180.0° | 179.9° |
| CAJ | NAI | CAH | OAP | 0.1° | 4.6° |
| CAJ | NAI | CAH | NAG | 178.8° | 175.3° |
| NAI | CAJ | CAO | H4 | 0.3° | 0.0° |
| NAI | CAJ | CAK | H9 | 0.3° | 0.2° |
| CAJ | CAO | CAN | H4 | 180.0° | 180.0° |
| CAJ | CAO | CAN | CAR | 179.6° | 179.9° |
| CAO | CAJ | NAI | CAH | 53.6° | 35.5° |
| CAO | CAJ | CAK | H9 | 179.2° | 179.7° |
| CAO | CAJ | NAI | H10 | 126.4° | 144.4° |
| CAO | CAN | CAR | H1 | 90.0° | 90.0° |
| CAO | CAN | CAR | H2 | 30.0° | 150.0° |
| CAO | CAN | CAR | H3 | 149.9° | 30.0° |
| CAO | CAN | CAM | H5 | 179.8° | 180.0° |
| CAN | CAR | H1 | H2 | 120.0° | 120.0° |
| CAN | CAR | H1 | H3 | 120.0° | 119.9° |
| CAN | CAR | H2 | H3 | 120.0° | 120.0° |
| CAR | CAN | CAO | H4 | 0.4° | 0.0° |
| CAR | CAN | CAM | H5 | 0.1° | 0.3° |
| NAI | CAH | OAP | NAG | 178.8° | 180.0° |
| NAI | CAH | NAG | CAF | 177.9° | 175.4° |
| NAI | CAH | NAG | H11 | 2.1° | 4.6° |
| OAP | CAH | NAG | CAF | 3.2° | 4.7° |
| OAP | CAH | NAI | H10 | 179.8° | 175.3° |
| OAP | CAH | NAG | H11 | 176.8° | 175.4° |
| CAH | NAG | CAF | H11 | 180.0° | 180.0° |
| CAH | NAG | CAF | CAE | 16.0° | 144.9° |
| CAH | NAG | CAF | CAA | 162.8° | 35.3° |
| NAG | CAH | NAI | H10 | 1.3° | 4.7° |
| NAG | CAF | CAE | CAA | 178.6° | 179.8° |
| NAG | CAF | CAE | CAD | 179.2° | 180.0° |
| NAG | CAF | CAA | CAB | 179.2° | 179.8° |
| NAG | CAF | CAE | H12 | 0.8° | 0.0° |
| NAG | CAF | CAA | H17 | 0.8° | 0.0° |
| CAF | CAE | CAD | H12 | 180.0° | 180.0° |
| CAE | CAF | CAA | CAB | 0.3° | 0.5° |
| CAF | CAE | CAD | CAC | 0.7° | 0.1° |
| CAE | CAF | NAG | H11 | 163.9° | 35.1° |
| CAF | CAE | CAD | H13 | 179.3° | 180.0° |
| CAE | CAF | CAA | H17 | 179.7° | 179.8° |
| CAA | CAF | CAE | CAD | 0.5° | 0.2° |
| CAF | CAA | CAB | H17 | 180.0° | 179.8° |
| CAF | CAA | CAB | CAC | 0.3° | 0.5° |
| CAA | CAF | NAG | H11 | 17.3° | 144.7° |
| CAA | CAF | CAE | H12 | 179.4° | 179.8° |
| CAF | CAA | CAB | H16 | 179.7° | 179.7° |
| CAE | CAD | CAC | H13 | 180.0° | 180.0° |
| CAE | CAD | CAC | CAB | 0.7° | 0.0° |
| CAE | CAD | CAC | SAQ | 179.8° | 180.0° |
| CAA | CAB | CAC | CAD | 0.5° | 0.2° |
| CAA | CAB | CAC | H16 | 180.0° | 179.8° |
| CAA | CAB | CAC | SAQ | 180.0° | 179.8° |
| CAD | CAC | CAB | SAQ | 179.5° | 180.0° |
| CAD | CAC | SAQ | OAU | 130.1° | 23.5° |
| CAD | CAC | SAQ | NAV | 11.5° | 90.0° |
| CAD | CAC | SAQ | OAT | 112.3° | 156.4° |
| CAC | CAD | CAE | H12 | 179.3° | 180.0° |
| CAD | CAC | CAB | H16 | 179.5° | 180.0° |
| CAB | CAC | SAQ | OAU | 49.4° | 156.5° |
| CAB | CAC | SAQ | NAV | 168.0° | 90.0° |
| CAB | CAC | SAQ | OAT | 68.2° | 23.6° |
| CAB | CAC | CAD | H13 | 179.3° | 180.0° |
| CAC | CAB | CAA | H17 | 179.7° | 179.8° |
| CAC | SAQ | OAU | NAV | 117.6° | 114.1° |
| CAC | SAQ | OAU | OAT | 115.9° | 123.0° |
| CAC | SAQ | NAV | OAT | 118.9° | 113.5° |
| SAQ | CAC | CAD | H13 | 0.2° | 0.0° |
| CAC | SAQ | NAV | H14 | 180.0° | 150.0° |
| CAC | SAQ | NAV | H15 | 60.0° | 30.0° |
| SAQ | CAC | CAB | H16 | 0.0° | 0.0° |
| OAU | SAQ | NAV | OAT | 123.3° | 132.9° |
| OAU | SAQ | NAV | H14 | 62.2° | 96.5° |
| OAU | SAQ | NAV | H15 | 177.8° | 83.5° |
| SAQ | NAV | H14 | H15 | 120.0° | 180.0° |
| OAT | SAQ | NAV | H14 | 61.1° | 36.5° |
| OAT | SAQ | NAV | H15 | 58.9° | 143.6° |
| H1 | CAR | H2 | H3 | 120.0° | 120.0° |
| H6 | CAS | H7 | H8 | 120.0° | 120.0° |
| H12 | CAE | CAD | H13 | 0.7° | 0.0° |
| H16 | CAB | CAA | H17 | 0.3° | 0.1° |
