8K0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAG | sing | 1.39Å | 1.41Å | Aromatic |
| CAF | CAJ | doub | 1.36Å | 1.36Å | Aromatic |
| CAG | CAK | doub | 1.36Å | 1.41Å | Aromatic |
| CAJ | CAT | sing | 1.41Å | 1.43Å | Aromatic |
| CAK | CAU | sing | 1.41Å | 1.39Å | Aromatic |
| CAT | CAU | sing | 1.42Å | 1.40Å | Aromatic |
| CAT | CAR | doub | 1.41Å | 1.42Å | Aromatic |
| CAU | CAS | doub | 1.40Å | 1.46Å | Aromatic |
| OAB | SAV | doub | 1.42Å | 1.53Å | |
| CAR | BRAE | sing | 1.89Å | 1.97Å | |
| CAR | CAH | sing | 1.36Å | 1.42Å | Aromatic |
| CAS | SAV | sing | 1.76Å | 1.81Å | |
| CAS | CAI | sing | 1.36Å | 1.37Å | Aromatic |
| SAV | NAP | sing | 1.66Å | 1.62Å | |
| SAV | OAC | doub | 1.42Å | 1.48Å | |
| NAP | CAN | sing | 1.47Å | 1.45Å | |
| CAN | CAL | sing | 1.53Å | 1.51Å | |
| CAH | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAM | sing | 1.53Å | 1.53Å | |
| CAM | CAO | sing | 1.53Å | 1.46Å | |
| CAO | CAQ | sing | 1.51Å | 1.49Å | |
| CAQ | OAA | doub | 1.21Å | 1.30Å | |
| CAQ | OAD | sing | 1.34Å | 1.29Å | |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| CAO | H2 | sing | 1.09Å | 1.10Å | |
| CAO | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| NAP | H10 | sing | 0.97Å | 1.00Å | |
| CAK | H11 | sing | 1.08Å | 1.08Å | |
| CAG | H12 | sing | 1.08Å | 1.08Å | |
| CAF | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAH | H15 | sing | 1.08Å | 1.08Å | |
| CAI | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAF | CAJ | 120.1° | 121.0° |
| CAF | CAG | CAK | 119.9° | 121.0° |
| CAF | CAG | H12 | 120.0° | 119.5° |
| CAG | CAF | H13 | 119.9° | 119.5° |
| CAF | CAJ | CAT | 120.6° | 119.7° |
| CAJ | CAF | H13 | 120.0° | 119.5° |
| CAF | CAJ | H14 | 119.7° | 120.2° |
| CAG | CAK | CAU | 119.9° | 119.6° |
| CAG | CAK | H11 | 120.1° | 120.2° |
| CAK | CAG | H12 | 120.0° | 119.5° |
| CAJ | CAT | CAU | 119.2° | 119.4° |
| CAJ | CAT | CAR | 121.6° | 121.3° |
| CAT | CAJ | H14 | 119.7° | 120.1° |
| CAK | CAU | CAT | 120.3° | 119.4° |
| CAK | CAU | CAS | 120.7° | 121.3° |
| CAU | CAK | H11 | 120.1° | 120.2° |
| CAU | CAT | CAR | 119.3° | 119.3° |
| CAT | CAU | CAS | 119.0° | 119.3° |
| CAT | CAR | BRAE | 126.8° | 120.2° |
| CAT | CAR | CAH | 120.2° | 119.6° |
| CAU | CAS | SAV | 124.3° | 120.2° |
| CAU | CAS | CAI | 120.5° | 119.7° |
| OAB | SAV | CAS | 111.1° | 106.4° |
| OAB | SAV | NAP | 105.7° | 106.4° |
| OAB | SAV | OAC | 111.5° | 123.1° |
| BRAE | CAR | CAH | 113.0° | 120.2° |
| CAR | CAH | CAI | 120.4° | 121.0° |
| CAR | CAH | H15 | 119.8° | 119.5° |
| SAV | CAS | CAI | 115.2° | 120.1° |
| CAS | SAV | NAP | 111.7° | 107.2° |
| CAS | SAV | OAC | 107.8° | 106.4° |
| CAS | CAI | CAH | 120.6° | 121.0° |
| CAS | CAI | H16 | 119.7° | 119.5° |
| NAP | SAV | OAC | 109.1° | 106.4° |
| SAV | NAP | CAN | 113.2° | 120.0° |
| SAV | NAP | H10 | 108.5° | 120.0° |
| NAP | CAN | CAL | 117.0° | 109.5° |
| NAP | CAN | H8 | 107.6° | 109.5° |
| NAP | CAN | H9 | 107.6° | 109.4° |
| CAN | NAP | H10 | 108.5° | 120.0° |
| CAN | CAL | CAM | 114.7° | 109.5° |
| CAN | CAL | H6 | 108.2° | 109.5° |
| CAN | CAL | H7 | 108.2° | 109.5° |
| CAL | CAN | H8 | 107.5° | 109.5° |
| CAL | CAN | H9 | 107.5° | 109.5° |
| CAI | CAH | H15 | 119.8° | 119.5° |
| CAH | CAI | H16 | 119.7° | 119.5° |
| CAL | CAM | CAO | 116.3° | 109.5° |
| CAL | CAM | H4 | 107.7° | 109.5° |
| CAL | CAM | H5 | 107.8° | 109.5° |
| CAM | CAL | H6 | 108.1° | 109.5° |
| CAM | CAL | H7 | 108.1° | 109.5° |
| CAM | CAO | CAQ | 114.8° | 109.4° |
| CAM | CAO | H2 | 108.1° | 109.4° |
| CAM | CAO | H3 | 108.1° | 109.5° |
| CAO | CAM | H4 | 107.7° | 109.5° |
| CAO | CAM | H5 | 107.7° | 109.5° |
| CAO | CAQ | OAA | 118.7° | 120.0° |
| CAO | CAQ | OAD | 120.0° | 120.0° |
| CAQ | CAO | H2 | 108.1° | 109.5° |
| CAQ | CAO | H3 | 108.1° | 109.5° |
| OAA | CAQ | OAD | 121.2° | 120.0° |
| CAQ | OAD | H1 | 109.5° | 117.0° |
| H2 | CAO | H3 | 109.5° | 109.5° |
| H4 | CAM | H5 | 109.5° | 109.5° |
| H6 | CAL | H7 | 109.5° | 109.4° |
| H8 | CAN | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAF | CAJ | H13 | 180.0° | 179.9° |
| CAF | CAG | CAK | H12 | 180.0° | 179.9° |
| CAG | CAF | CAJ | CAT | 0.6° | 0.1° |
| CAF | CAG | CAK | CAU | 0.4° | 0.1° |
| CAF | CAG | CAK | H11 | 179.6° | 180.0° |
| CAG | CAF | CAJ | H14 | 179.4° | 179.9° |
| CAJ | CAF | CAG | CAK | 0.0° | 0.1° |
| CAF | CAJ | CAT | H14 | 180.0° | 180.0° |
| CAF | CAJ | CAT | CAU | 0.9° | 0.0° |
| CAF | CAJ | CAT | CAR | 179.9° | 180.0° |
| CAJ | CAF | CAG | H12 | 180.0° | 180.0° |
| CAG | CAK | CAU | H11 | 180.0° | 179.9° |
| CAG | CAK | CAU | CAT | 0.1° | 0.1° |
| CAG | CAK | CAU | CAS | 179.7° | 180.0° |
| CAK | CAG | CAF | H13 | 180.0° | 180.0° |
| CAJ | CAT | CAU | CAK | 0.5° | 0.0° |
| CAJ | CAT | CAU | CAR | 179.0° | 180.0° |
| CAJ | CAT | CAU | CAS | 179.7° | 180.0° |
| CAJ | CAT | CAR | BRAE | 0.1° | 0.0° |
| CAJ | CAT | CAR | CAH | 179.5° | 179.9° |
| CAT | CAJ | CAF | H13 | 179.4° | 180.0° |
| CAK | CAU | CAT | CAS | 179.8° | 179.9° |
| CAK | CAU | CAT | CAR | 179.5° | 180.0° |
| CAK | CAU | CAS | SAV | 0.4° | 0.1° |
| CAK | CAU | CAS | CAI | 179.8° | 179.7° |
| CAU | CAK | CAG | H12 | 179.6° | 180.0° |
| CAU | CAT | CAR | BRAE | 178.9° | 180.0° |
| CAU | CAT | CAR | CAH | 0.5° | 0.0° |
| CAT | CAU | CAS | SAV | 179.7° | 180.0° |
| CAT | CAU | CAS | CAI | 0.3° | 0.2° |
| CAT | CAU | CAK | H11 | 179.9° | 180.0° |
| CAU | CAT | CAJ | H14 | 179.1° | 180.0° |
| CAR | CAT | CAU | CAS | 0.7° | 0.1° |
| CAT | CAR | BRAE | CAH | 179.5° | 180.0° |
| CAT | CAR | CAH | CAI | 0.1° | 0.4° |
| CAR | CAT | CAJ | H14 | 0.1° | 0.0° |
| CAT | CAR | CAH | H15 | 179.9° | 180.0° |
| CAU | CAS | SAV | OAB | 44.5° | 49.4° |
| CAU | CAS | SAV | CAI | 179.4° | 179.8° |
| CAU | CAS | SAV | NAP | 73.2° | 64.1° |
| CAU | CAS | SAV | OAC | 166.9° | 177.7° |
| CAU | CAS | CAI | CAH | 0.1° | 0.6° |
| CAS | CAU | CAK | H11 | 0.3° | 0.1° |
| CAU | CAS | CAI | H16 | 179.9° | 179.8° |
| OAB | SAV | CAS | NAP | 117.7° | 113.5° |
| OAB | SAV | CAS | OAC | 122.4° | 132.9° |
| OAB | SAV | CAS | CAI | 136.1° | 130.4° |
| OAB | SAV | NAP | OAC | 120.0° | 132.9° |
| OAB | SAV | NAP | CAN | 142.9° | 178.5° |
| OAB | SAV | NAP | H10 | 96.6° | 1.6° |
| BRAE | CAR | CAH | CAI | 179.4° | 179.6° |
| BRAE | CAR | CAH | H15 | 0.6° | 0.0° |
| CAR | CAH | CAI | CAS | 0.2° | 0.7° |
| CAR | CAH | CAI | H15 | 180.0° | 179.6° |
| CAR | CAH | CAI | H16 | 179.8° | 179.7° |
| CAS | SAV | NAP | OAC | 119.1° | 113.6° |
| CAS | SAV | NAP | CAN | 21.9° | 65.0° |
| SAV | CAS | CAI | CAH | 179.3° | 179.6° |
| CAS | SAV | NAP | H10 | 142.5° | 115.1° |
| SAV | CAS | CAI | H16 | 0.6° | 0.0° |
| CAI | CAS | SAV | NAP | 106.2° | 116.1° |
| CAI | CAS | SAV | OAC | 13.6° | 2.5° |
| CAS | CAI | CAH | H16 | 180.0° | 179.7° |
| CAS | CAI | CAH | H15 | 179.7° | 179.7° |
| SAV | NAP | CAN | H10 | 120.6° | 179.9° |
| SAV | NAP | CAN | CAL | 73.4° | 164.4° |
| SAV | NAP | CAN | H8 | 165.5° | 44.4° |
| SAV | NAP | CAN | H9 | 47.6° | 75.6° |
| OAC | SAV | NAP | CAN | 97.2° | 48.6° |
| OAC | SAV | NAP | H10 | 23.4° | 131.3° |
| NAP | CAN | CAL | H8 | 121.1° | 120.0° |
| NAP | CAN | CAL | H9 | 121.1° | 120.0° |
| NAP | CAN | CAL | CAM | 148.1° | 180.0° |
| NAP | CAN | CAL | H6 | 27.3° | 60.0° |
| NAP | CAN | CAL | H7 | 91.1° | 60.0° |
| NAP | CAN | H8 | H9 | 116.6° | 119.9° |
| CAN | CAL | CAM | H6 | 120.8° | 120.0° |
| CAN | CAL | CAM | H7 | 120.8° | 120.0° |
| CAN | CAL | CAM | CAO | 150.1° | 180.0° |
| CAN | CAL | CAM | H4 | 29.2° | 60.0° |
| CAN | CAL | CAM | H5 | 88.9° | 60.0° |
| CAN | CAL | H6 | H7 | 117.6° | 120.0° |
| CAL | CAN | H8 | H9 | 116.6° | 120.1° |
| CAL | CAN | NAP | H10 | 47.1° | 15.5° |
| CAL | CAM | CAO | H4 | 121.0° | 120.0° |
| CAL | CAM | CAO | H5 | 121.0° | 120.0° |
| CAL | CAM | CAO | CAQ | 103.0° | 180.0° |
| CAL | CAM | CAO | H2 | 17.8° | 60.0° |
| CAL | CAM | CAO | H3 | 136.2° | 60.0° |
| CAL | CAM | H4 | H5 | 116.9° | 120.0° |
| CAM | CAL | H6 | H7 | 117.6° | 120.0° |
| CAM | CAL | CAN | H8 | 90.8° | 60.0° |
| CAM | CAL | CAN | H9 | 27.0° | 60.0° |
| CAM | CAO | CAQ | H2 | 120.8° | 119.9° |
| CAM | CAO | CAQ | H3 | 120.8° | 120.0° |
| CAM | CAO | CAQ | OAA | 111.1° | 0.0° |
| CAM | CAO | CAQ | OAD | 67.7° | 179.7° |
| CAM | CAO | H2 | H3 | 117.6° | 120.0° |
| CAO | CAM | H4 | H5 | 116.9° | 120.0° |
| CAO | CAM | CAL | H6 | 89.1° | 60.0° |
| CAO | CAM | CAL | H7 | 29.4° | 60.0° |
| CAO | CAQ | OAA | OAD | 178.8° | 179.7° |
| CAO | CAQ | OAD | H1 | 178.8° | 179.7° |
| CAQ | CAO | H2 | H3 | 117.6° | 120.0° |
| CAQ | CAO | CAM | H4 | 136.1° | 60.0° |
| CAQ | CAO | CAM | H5 | 18.0° | 60.0° |
| OAA | CAQ | OAD | H1 | 0.0° | 0.0° |
| OAA | CAQ | CAO | H2 | 128.1° | 120.0° |
| OAA | CAQ | CAO | H3 | 9.7° | 120.0° |
| OAD | CAQ | CAO | H2 | 53.1° | 60.3° |
| OAD | CAQ | CAO | H3 | 171.5° | 59.7° |
| H2 | CAO | CAM | H4 | 103.2° | 180.0° |
| H2 | CAO | CAM | H5 | 138.8° | 60.0° |
| H3 | CAO | CAM | H4 | 15.3° | 60.0° |
| H3 | CAO | CAM | H5 | 102.8° | 180.0° |
| H4 | CAM | CAL | H6 | 150.0° | 180.0° |
| H4 | CAM | CAL | H7 | 91.6° | 60.0° |
| H5 | CAM | CAL | H6 | 31.9° | 60.0° |
| H5 | CAM | CAL | H7 | 150.3° | 180.0° |
| H6 | CAL | CAN | H8 | 148.4° | 180.0° |
| H6 | CAL | CAN | H9 | 93.7° | 60.0° |
| H7 | CAL | CAN | H8 | 29.9° | 60.0° |
| H7 | CAL | CAN | H9 | 147.8° | 180.0° |
| H8 | CAN | NAP | H10 | 74.0° | 135.5° |
| H9 | CAN | NAP | H10 | 168.2° | 104.6° |
| H11 | CAK | CAG | H12 | 0.4° | 0.0° |
| H12 | CAG | CAF | H13 | 0.0° | 0.1° |
| H13 | CAF | CAJ | H14 | 0.7° | 0.0° |
| H15 | CAH | CAI | H16 | 0.2° | 0.1° |
