8JX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAG | sing | 1.39Å | 1.44Å | Aromatic |
| CAF | CAJ | doub | 1.36Å | 1.38Å | Aromatic |
| CAG | CAK | doub | 1.36Å | 1.35Å | Aromatic |
| CAJ | CAU | sing | 1.40Å | 1.41Å | Aromatic |
| CAK | CAV | sing | 1.41Å | 1.44Å | Aromatic |
| CAU | CAV | sing | 1.42Å | 1.37Å | Aromatic |
| CAU | CAS | doub | 1.41Å | 1.42Å | Aromatic |
| CAV | CAT | doub | 1.41Å | 1.39Å | Aromatic |
| OAD | SAW | doub | 1.42Å | 1.47Å | |
| OAQ | CAS | sing | 1.36Å | 1.39Å | |
| OAQ | CAA | sing | 1.43Å | 1.37Å | |
| CAS | CAH | sing | 1.37Å | 1.37Å | Aromatic |
| CAT | SAW | sing | 1.76Å | 1.84Å | |
| CAT | CAI | sing | 1.36Å | 1.40Å | Aromatic |
| SAW | NAP | sing | 1.66Å | 1.61Å | |
| SAW | OAC | doub | 1.42Å | 1.48Å | |
| NAP | CAN | sing | 1.47Å | 1.54Å | |
| CAH | CAI | doub | 1.39Å | 1.38Å | Aromatic |
| CAN | CAL | sing | 1.53Å | 1.49Å | |
| CAL | CAM | sing | 1.53Å | 1.51Å | |
| CAO | CAM | sing | 1.53Å | 1.51Å | |
| CAO | CAR | sing | 1.51Å | 1.48Å | |
| CAR | OAB | doub | 1.21Å | 1.25Å | |
| CAR | OAE | sing | 1.34Å | 1.26Å | |
| OAE | 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 | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| CAH | H18 | sing | 1.08Å | 1.08Å | |
| CAI | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAF | CAJ | 119.7° | 121.0° |
| CAF | CAG | CAK | 119.8° | 121.0° |
| CAF | CAG | H12 | 120.1° | 119.6° |
| CAG | CAF | H13 | 120.2° | 119.5° |
| CAF | CAJ | CAU | 120.2° | 119.6° |
| CAJ | CAF | H13 | 120.1° | 119.5° |
| CAF | CAJ | H14 | 119.9° | 120.2° |
| CAG | CAK | CAV | 120.4° | 119.6° |
| CAG | CAK | H11 | 119.8° | 120.2° |
| CAK | CAG | H12 | 120.1° | 119.5° |
| CAJ | CAU | CAV | 120.3° | 119.4° |
| CAJ | CAU | CAS | 119.7° | 121.3° |
| CAU | CAJ | H14 | 119.9° | 120.2° |
| CAK | CAV | CAU | 119.5° | 119.3° |
| CAK | CAV | CAT | 121.5° | 121.2° |
| CAV | CAK | H11 | 119.8° | 120.2° |
| CAV | CAU | CAS | 119.9° | 119.3° |
| CAU | CAV | CAT | 119.0° | 119.4° |
| CAU | CAS | OAQ | 119.6° | 120.2° |
| CAU | CAS | CAH | 120.8° | 119.5° |
| CAV | CAT | SAW | 122.4° | 120.2° |
| CAV | CAT | CAI | 120.8° | 119.7° |
| OAD | SAW | CAT | 110.9° | 106.4° |
| OAD | SAW | NAP | 107.4° | 106.4° |
| OAD | SAW | OAC | 111.1° | 123.1° |
| CAS | OAQ | CAA | 119.8° | 117.0° |
| OAQ | CAS | CAH | 119.6° | 120.2° |
| OAQ | CAA | H15 | 109.5° | 109.5° |
| OAQ | CAA | H16 | 109.5° | 109.5° |
| OAQ | CAA | H17 | 109.5° | 109.5° |
| CAS | CAH | CAI | 119.4° | 120.9° |
| CAS | CAH | H18 | 120.3° | 119.5° |
| SAW | CAT | CAI | 116.8° | 120.1° |
| CAT | SAW | NAP | 108.6° | 107.2° |
| CAT | SAW | OAC | 107.1° | 106.4° |
| CAT | CAI | CAH | 120.2° | 121.1° |
| CAT | CAI | H19 | 119.9° | 119.4° |
| NAP | SAW | OAC | 111.8° | 106.4° |
| SAW | NAP | CAN | 111.4° | 120.0° |
| SAW | NAP | H10 | 109.0° | 120.0° |
| NAP | CAN | CAL | 114.7° | 109.5° |
| NAP | CAN | H8 | 108.1° | 109.4° |
| NAP | CAN | H9 | 108.2° | 109.4° |
| CAN | NAP | H10 | 108.9° | 120.0° |
| CAI | CAH | H18 | 120.3° | 119.5° |
| CAH | CAI | H19 | 119.9° | 119.5° |
| CAN | CAL | CAM | 117.4° | 109.5° |
| CAN | CAL | H6 | 107.5° | 109.4° |
| CAN | CAL | H7 | 107.4° | 109.5° |
| CAL | CAN | H8 | 108.1° | 109.5° |
| CAL | CAN | H9 | 108.1° | 109.5° |
| CAL | CAM | CAO | 117.4° | 109.5° |
| CAL | CAM | H4 | 107.5° | 109.5° |
| CAL | CAM | H5 | 107.4° | 109.5° |
| CAM | CAL | H6 | 107.4° | 109.5° |
| CAM | CAL | H7 | 107.5° | 109.5° |
| CAM | CAO | CAR | 115.4° | 109.4° |
| CAM | CAO | H2 | 108.0° | 109.4° |
| CAM | CAO | H3 | 108.0° | 109.5° |
| CAO | CAM | H4 | 107.4° | 109.5° |
| CAO | CAM | H5 | 107.5° | 109.5° |
| CAO | CAR | OAB | 120.1° | 120.0° |
| CAO | CAR | OAE | 119.4° | 120.0° |
| CAR | CAO | H2 | 108.0° | 109.5° |
| CAR | CAO | H3 | 108.0° | 109.5° |
| OAB | CAR | OAE | 120.5° | 120.0° |
| CAR | OAE | H1 | 109.5° | 116.9° |
| H2 | CAO | H3 | 109.5° | 109.5° |
| H4 | CAM | H5 | 109.4° | 109.5° |
| H6 | CAL | H7 | 109.5° | 109.4° |
| H8 | CAN | H9 | 109.5° | 109.5° |
| H15 | CAA | H16 | 109.5° | 109.5° |
| H15 | CAA | H17 | 109.4° | 109.5° |
| H16 | CAA | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAF | CAJ | H13 | 180.0° | 180.0° |
| CAF | CAG | CAK | H12 | 180.0° | 180.0° |
| CAG | CAF | CAJ | CAU | 1.1° | 0.1° |
| CAF | CAG | CAK | CAV | 0.1° | 0.0° |
| CAF | CAG | CAK | H11 | 180.0° | 180.0° |
| CAG | CAF | CAJ | H14 | 178.9° | 180.0° |
| CAJ | CAF | CAG | CAK | 0.5° | 0.1° |
| CAF | CAJ | CAU | H14 | 180.0° | 179.9° |
| CAF | CAJ | CAU | CAV | 1.2° | 0.0° |
| CAF | CAJ | CAU | CAS | 179.3° | 179.9° |
| CAJ | CAF | CAG | H12 | 179.5° | 180.0° |
| CAG | CAK | CAV | H11 | 180.0° | 180.0° |
| CAG | CAK | CAV | CAU | 0.0° | 0.0° |
| CAG | CAK | CAV | CAT | 179.4° | 180.0° |
| CAK | CAG | CAF | H13 | 179.5° | 180.0° |
| CAJ | CAU | CAV | CAK | 0.7° | 0.0° |
| CAJ | CAU | CAV | CAS | 179.5° | 179.9° |
| CAJ | CAU | CAV | CAT | 180.0° | 180.0° |
| CAJ | CAU | CAS | OAQ | 0.2° | 0.1° |
| CAJ | CAU | CAS | CAH | 179.2° | 180.0° |
| CAU | CAJ | CAF | H13 | 178.9° | 180.0° |
| CAK | CAV | CAU | CAT | 179.4° | 179.9° |
| CAK | CAV | CAU | CAS | 179.9° | 180.0° |
| CAK | CAV | CAT | SAW | 0.5° | 0.0° |
| CAK | CAV | CAT | CAI | 179.9° | 179.7° |
| CAV | CAK | CAG | H12 | 179.9° | 180.0° |
| CAV | CAU | CAS | OAQ | 179.7° | 180.0° |
| CAV | CAU | CAS | CAH | 0.3° | 0.1° |
| CAU | CAV | CAT | SAW | 179.8° | 180.0° |
| CAU | CAV | CAT | CAI | 0.7° | 0.2° |
| CAU | CAV | CAK | H11 | 179.9° | 180.0° |
| CAV | CAU | CAJ | H14 | 178.8° | 179.9° |
| CAS | CAU | CAV | CAT | 0.5° | 0.1° |
| CAU | CAS | OAQ | CAH | 179.5° | 179.9° |
| CAU | CAS | OAQ | CAA | 167.6° | 180.0° |
| CAU | CAS | CAH | CAI | 0.8° | 0.2° |
| CAS | CAU | CAJ | H14 | 0.7° | 0.0° |
| CAU | CAS | CAH | H18 | 179.3° | 180.0° |
| CAV | CAT | SAW | OAD | 48.3° | 177.7° |
| CAV | CAT | SAW | CAI | 179.4° | 179.7° |
| CAV | CAT | SAW | NAP | 69.5° | 64.2° |
| CAV | CAT | SAW | OAC | 169.6° | 49.4° |
| CAV | CAT | CAI | CAH | 0.3° | 0.6° |
| CAT | CAV | CAK | H11 | 0.6° | 0.1° |
| CAV | CAT | CAI | H19 | 179.7° | 179.7° |
| OAD | SAW | CAT | NAP | 117.8° | 113.6° |
| OAD | SAW | CAT | OAC | 121.3° | 132.9° |
| OAD | SAW | CAT | CAI | 132.2° | 2.5° |
| OAD | SAW | NAP | OAC | 122.1° | 132.9° |
| OAD | SAW | NAP | CAN | 169.3° | 48.6° |
| OAD | SAW | NAP | H10 | 70.4° | 131.4° |
| OAQ | CAS | CAH | CAI | 179.8° | 179.6° |
| CAS | OAQ | CAA | H15 | 180.0° | 60.0° |
| CAS | OAQ | CAA | H16 | 60.0° | 60.0° |
| CAS | OAQ | CAA | H17 | 60.0° | 179.9° |
| OAQ | CAS | CAH | H18 | 0.2° | 0.1° |
| CAA | OAQ | CAS | CAH | 11.8° | 0.1° |
| OAQ | CAA | H15 | H16 | 120.0° | 120.0° |
| OAQ | CAA | H15 | H17 | 120.0° | 120.1° |
| OAQ | CAA | H16 | H17 | 120.0° | 120.0° |
| CAS | CAH | CAI | CAT | 0.5° | 0.6° |
| CAS | CAH | CAI | H18 | 180.0° | 179.8° |
| CAS | CAH | CAI | H19 | 179.5° | 179.7° |
| CAT | SAW | NAP | OAC | 117.9° | 113.5° |
| CAT | SAW | NAP | CAN | 49.3° | 64.9° |
| SAW | CAT | CAI | CAH | 179.7° | 179.7° |
| CAT | SAW | NAP | H10 | 169.6° | 115.1° |
| SAW | CAT | CAI | H19 | 0.3° | 0.0° |
| CAI | CAT | SAW | NAP | 110.0° | 116.1° |
| CAI | CAT | SAW | OAC | 10.9° | 130.4° |
| CAT | CAI | CAH | H19 | 180.0° | 179.7° |
| CAT | CAI | CAH | H18 | 179.5° | 179.7° |
| SAW | NAP | CAN | H10 | 120.3° | 180.0° |
| SAW | NAP | CAN | CAL | 79.2° | 164.4° |
| SAW | NAP | CAN | H8 | 160.1° | 44.5° |
| SAW | NAP | CAN | H9 | 41.6° | 75.5° |
| OAC | SAW | NAP | CAN | 68.6° | 178.5° |
| OAC | SAW | NAP | H10 | 51.7° | 1.5° |
| NAP | CAN | CAL | H8 | 120.8° | 120.0° |
| NAP | CAN | CAL | H9 | 120.8° | 120.0° |
| NAP | CAN | CAL | CAM | 177.1° | 180.0° |
| NAP | CAN | CAL | H6 | 61.8° | 60.0° |
| NAP | CAN | CAL | H7 | 56.0° | 60.0° |
| NAP | CAN | H8 | H9 | 117.6° | 120.0° |
| CAN | CAL | CAM | H6 | 121.1° | 120.0° |
| CAN | CAL | CAM | H7 | 121.1° | 120.0° |
| CAN | CAL | CAM | CAO | 49.6° | 180.0° |
| CAN | CAL | CAM | H4 | 170.7° | 60.0° |
| CAN | CAL | CAM | H5 | 71.6° | 60.0° |
| CAN | CAL | H6 | H7 | 116.4° | 120.0° |
| CAL | CAN | H8 | H9 | 117.6° | 120.1° |
| CAL | CAN | NAP | H10 | 41.1° | 15.6° |
| CAL | CAM | CAO | H4 | 121.2° | 120.0° |
| CAL | CAM | CAO | H5 | 121.2° | 120.0° |
| CAL | CAM | CAO | CAR | 112.7° | 180.0° |
| CAL | CAM | CAO | H2 | 126.5° | 60.0° |
| CAL | CAM | CAO | H3 | 8.2° | 60.1° |
| CAL | CAM | H4 | H5 | 116.4° | 120.0° |
| CAM | CAL | H6 | H7 | 116.4° | 120.0° |
| CAM | CAL | CAN | H8 | 56.4° | 60.0° |
| CAM | CAL | CAN | H9 | 62.1° | 60.0° |
| CAM | CAO | CAR | H2 | 120.9° | 120.0° |
| CAM | CAO | CAR | H3 | 120.9° | 120.0° |
| CAM | CAO | CAR | OAB | 147.0° | 0.0° |
| CAM | CAO | CAR | OAE | 33.6° | 179.7° |
| CAM | CAO | H2 | H3 | 117.3° | 120.0° |
| CAO | CAM | H4 | H5 | 116.4° | 120.0° |
| CAO | CAM | CAL | H6 | 71.5° | 60.0° |
| CAO | CAM | CAL | H7 | 170.7° | 60.0° |
| CAO | CAR | OAB | OAE | 179.4° | 179.7° |
| CAO | CAR | OAE | H1 | 179.4° | 179.7° |
| CAR | CAO | H2 | H3 | 117.3° | 120.0° |
| CAR | CAO | CAM | H4 | 8.5° | 60.0° |
| CAR | CAO | CAM | H5 | 126.2° | 60.0° |
| OAB | CAR | OAE | H1 | 0.0° | 0.0° |
| OAB | CAR | CAO | H2 | 26.1° | 119.9° |
| OAB | CAR | CAO | H3 | 92.1° | 120.0° |
| OAE | CAR | CAO | H2 | 154.5° | 60.4° |
| OAE | CAR | CAO | H3 | 87.3° | 59.7° |
| H2 | CAO | CAM | H4 | 112.4° | 180.0° |
| H2 | CAO | CAM | H5 | 5.3° | 60.0° |
| H3 | CAO | CAM | H4 | 129.3° | 60.0° |
| H3 | CAO | CAM | H5 | 113.0° | 180.0° |
| H4 | CAM | CAL | H6 | 49.6° | 180.0° |
| H4 | CAM | CAL | H7 | 68.1° | 60.0° |
| H5 | CAM | CAL | H6 | 167.3° | 60.0° |
| H5 | CAM | CAL | H7 | 49.5° | 180.0° |
| H6 | CAL | CAN | H8 | 177.5° | 179.9° |
| H6 | CAL | CAN | H9 | 59.0° | 60.0° |
| H7 | CAL | CAN | H8 | 64.8° | 60.0° |
| H7 | CAL | CAN | H9 | 176.8° | 180.0° |
| H8 | CAN | NAP | H10 | 79.6° | 135.5° |
| H9 | CAN | NAP | H10 | 161.9° | 104.5° |
| H11 | CAK | CAG | H12 | 0.0° | 0.0° |
| H12 | CAG | CAF | H13 | 0.5° | 0.0° |
| H13 | CAF | CAJ | H14 | 1.1° | 0.1° |
| H15 | CAA | H16 | H17 | 120.0° | 120.0° |
| H18 | CAH | CAI | H19 | 0.5° | 0.0° |
