EFL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAU | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAT | sing | 1.38Å | 1.38Å | Aromatic |
| CAV | CAW | sing | 1.39Å | 1.42Å | Aromatic |
| CAZ | OAY | sing | 1.43Å | 1.45Å | |
| BR | CAT | sing | 1.89Å | 1.86Å | |
| CAT | CAS | doub | 1.38Å | 1.36Å | Aromatic |
| CAW | OAY | sing | 1.36Å | 1.36Å | |
| CAW | CAR | doub | 1.39Å | 1.41Å | Aromatic |
| CAS | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | SAO | sing | 1.76Å | 1.75Å | |
| OAQ | SAO | doub | 1.42Å | 1.51Å | |
| SAO | NAN | sing | 1.66Å | 1.69Å | |
| SAO | OAP | doub | 1.42Å | 1.48Å | |
| CAA | CAF | doub | 1.38Å | 1.41Å | Aromatic |
| CAA | CAB | sing | 1.39Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.41Å | Aromatic |
| NAN | CAB | sing | 1.40Å | 1.34Å | |
| CAB | CAC | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | NAJ | sing | 1.40Å | 1.42Å | |
| CAE | CAD | doub | 1.39Å | 1.38Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| NAJ | CAI | sing | 1.35Å | 1.39Å | |
| CAD | OAG | sing | 1.36Å | 1.37Å | |
| OAG | CAH | sing | 1.43Å | 1.42Å | |
| CAI | OAK | doub | 1.21Å | 1.27Å | |
| CAI | CAH | sing | 1.51Å | 1.51Å | |
| CAH | CAL | sing | 1.53Å | 1.43Å | |
| CAH | CAM | sing | 1.53Å | 1.52Å | |
| CAZ | H1 | sing | 1.09Å | 1.10Å | |
| CAZ | H2 | sing | 1.09Å | 1.10Å | |
| CAZ | H3 | sing | 1.09Å | 1.10Å | |
| CAV | H4 | sing | 1.08Å | 1.08Å | |
| CAU | H5 | sing | 1.08Å | 1.08Å | |
| CAS | H6 | sing | 1.08Å | 1.08Å | |
| NAN | H7 | sing | 0.97Å | 1.00Å | |
| CAC | H8 | sing | 1.08Å | 1.08Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| NAJ | H15 | sing | 0.97Å | 1.00Å | |
| CAF | 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) |
| CAV | CAU | CAT | 120.8° | 120.1° |
| CAU | CAV | CAW | 117.3° | 120.0° |
| CAU | CAV | H4 | 121.3° | 120.0° |
| CAV | CAU | H5 | 119.6° | 120.0° |
| CAU | CAT | BR | 118.3° | 119.9° |
| CAU | CAT | CAS | 122.6° | 120.1° |
| CAT | CAU | H5 | 119.6° | 120.0° |
| CAV | CAW | OAY | 124.8° | 120.1° |
| CAV | CAW | CAR | 120.1° | 119.9° |
| CAW | CAV | H4 | 121.4° | 120.0° |
| CAZ | OAY | CAW | 118.3° | 117.0° |
| OAY | CAZ | H1 | 109.5° | 109.4° |
| OAY | CAZ | H2 | 109.5° | 109.5° |
| OAY | CAZ | H3 | 109.5° | 109.5° |
| BR | CAT | CAS | 119.1° | 120.0° |
| CAT | CAS | CAR | 118.7° | 120.1° |
| CAT | CAS | H6 | 120.7° | 119.9° |
| OAY | CAW | CAR | 115.1° | 120.1° |
| CAW | CAR | CAS | 120.3° | 119.9° |
| CAW | CAR | SAO | 120.3° | 120.0° |
| CAS | CAR | SAO | 119.3° | 120.0° |
| CAR | CAS | H6 | 120.6° | 120.0° |
| CAR | SAO | OAQ | 112.8° | 106.4° |
| CAR | SAO | NAN | 103.3° | 107.2° |
| CAR | SAO | OAP | 106.9° | 106.4° |
| OAQ | SAO | NAN | 105.3° | 106.4° |
| OAQ | SAO | OAP | 117.4° | 123.2° |
| NAN | SAO | OAP | 110.3° | 106.4° |
| SAO | NAN | CAB | 122.2° | 120.0° |
| SAO | NAN | H7 | 106.2° | 119.9° |
| CAF | CAA | CAB | 119.9° | 120.1° |
| CAA | CAF | CAE | 119.8° | 119.9° |
| CAA | CAF | H16 | 120.1° | 120.0° |
| CAF | CAA | H17 | 120.1° | 119.9° |
| CAA | CAB | NAN | 118.1° | 120.0° |
| CAA | CAB | CAC | 119.5° | 120.1° |
| CAB | CAA | H17 | 120.1° | 120.0° |
| CAF | CAE | NAJ | 123.9° | 120.6° |
| CAF | CAE | CAD | 119.4° | 120.1° |
| CAE | CAF | H16 | 120.1° | 120.1° |
| NAN | CAB | CAC | 122.2° | 119.9° |
| CAB | NAN | H7 | 106.2° | 120.1° |
| CAB | CAC | CAD | 120.6° | 119.8° |
| CAB | CAC | H8 | 119.7° | 120.1° |
| NAJ | CAE | CAD | 116.6° | 119.2° |
| CAE | NAJ | CAI | 119.4° | 119.0° |
| CAE | NAJ | H15 | 120.3° | 120.6° |
| CAE | CAD | CAC | 120.7° | 119.9° |
| CAE | CAD | OAG | 116.8° | 119.4° |
| CAC | CAD | OAG | 122.5° | 120.6° |
| CAD | CAC | H8 | 119.7° | 120.1° |
| NAJ | CAI | OAK | 111.7° | 120.2° |
| NAJ | CAI | CAH | 120.6° | 119.7° |
| CAI | NAJ | H15 | 120.3° | 120.5° |
| CAD | OAG | CAH | 118.8° | 116.8° |
| OAG | CAH | CAI | 102.7° | 109.6° |
| OAG | CAH | CAL | 111.9° | 109.5° |
| OAG | CAH | CAM | 110.7° | 109.4° |
| OAK | CAI | CAH | 127.7° | 120.1° |
| CAI | CAH | CAL | 105.3° | 109.4° |
| CAI | CAH | CAM | 101.4° | 109.4° |
| CAL | CAH | CAM | 122.2° | 109.4° |
| CAH | CAL | H9 | 109.5° | 109.5° |
| CAH | CAL | H10 | 109.5° | 109.5° |
| CAH | CAL | H11 | 109.4° | 109.5° |
| CAH | CAM | H12 | 109.5° | 109.5° |
| CAH | CAM | H13 | 109.5° | 109.5° |
| CAH | CAM | H14 | 109.5° | 109.5° |
| H1 | CAZ | H2 | 109.5° | 109.5° |
| H1 | CAZ | H3 | 109.5° | 109.5° |
| H2 | CAZ | H3 | 109.5° | 109.5° |
| H9 | CAL | H10 | 109.5° | 109.4° |
| H9 | CAL | H11 | 109.5° | 109.4° |
| H10 | CAL | H11 | 109.5° | 109.5° |
| H12 | CAM | H13 | 109.5° | 109.4° |
| H12 | CAM | H14 | 109.5° | 109.4° |
| H13 | CAM | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAV | CAU | CAT | H5 | 180.0° | 180.0° |
| CAU | CAV | CAW | H4 | 180.0° | 179.9° |
| CAV | CAU | CAT | BR | 178.2° | 180.0° |
| CAV | CAU | CAT | CAS | 1.9° | 0.0° |
| CAU | CAV | CAW | OAY | 178.7° | 180.0° |
| CAU | CAV | CAW | CAR | 1.7° | 0.3° |
| CAT | CAU | CAV | CAW | 1.4° | 0.0° |
| CAU | CAT | BR | CAS | 179.9° | 179.9° |
| CAU | CAT | CAS | CAR | 0.7° | 0.3° |
| CAT | CAU | CAV | H4 | 178.6° | 180.0° |
| CAU | CAT | CAS | H6 | 179.3° | 180.0° |
| CAV | CAW | OAY | CAZ | 5.5° | 5.3° |
| CAV | CAW | OAY | CAR | 177.2° | 179.7° |
| CAV | CAW | CAR | CAS | 4.4° | 0.5° |
| CAV | CAW | CAR | SAO | 179.0° | 179.7° |
| CAW | CAV | CAU | H5 | 178.6° | 180.0° |
| CAZ | OAY | CAW | CAR | 171.7° | 175.0° |
| OAY | CAZ | H1 | H2 | 120.0° | 120.0° |
| OAY | CAZ | H1 | H3 | 120.0° | 120.0° |
| OAY | CAZ | H2 | H3 | 120.0° | 120.0° |
| BR | CAT | CAS | CAR | 179.1° | 179.8° |
| BR | CAT | CAU | H5 | 1.8° | 0.0° |
| BR | CAT | CAS | H6 | 0.8° | 0.0° |
| CAT | CAS | CAR | CAW | 3.8° | 0.5° |
| CAT | CAS | CAR | H6 | 180.0° | 179.8° |
| CAT | CAS | CAR | SAO | 179.5° | 179.7° |
| CAS | CAT | CAU | H5 | 178.1° | 180.0° |
| OAY | CAW | CAR | CAS | 178.3° | 179.7° |
| OAY | CAW | CAR | SAO | 1.7° | 0.0° |
| CAW | OAY | CAZ | H1 | 180.0° | 175.2° |
| CAW | OAY | CAZ | H2 | 60.0° | 64.9° |
| CAW | OAY | CAZ | H3 | 60.0° | 55.2° |
| OAY | CAW | CAV | H4 | 1.3° | 0.0° |
| CAW | CAR | CAS | SAO | 176.7° | 179.8° |
| CAW | CAR | SAO | OAQ | 50.5° | 177.3° |
| CAW | CAR | SAO | NAN | 62.6° | 63.8° |
| CAW | CAR | SAO | OAP | 179.0° | 49.7° |
| CAR | CAW | CAV | H4 | 178.3° | 179.8° |
| CAW | CAR | CAS | H6 | 176.2° | 179.7° |
| CAS | CAR | SAO | OAQ | 132.8° | 2.9° |
| CAS | CAR | SAO | NAN | 114.0° | 116.5° |
| CAS | CAR | SAO | OAP | 2.4° | 130.0° |
| CAR | SAO | OAQ | NAN | 112.0° | 114.1° |
| CAR | SAO | OAQ | OAP | 124.9° | 123.0° |
| CAR | SAO | NAN | OAP | 114.0° | 113.5° |
| CAR | SAO | NAN | CAB | 59.2° | 63.4° |
| SAO | CAR | CAS | H6 | 0.5° | 0.1° |
| CAR | SAO | NAN | H7 | 179.1° | 116.7° |
| OAQ | SAO | NAN | OAP | 127.5° | 133.0° |
| OAQ | SAO | NAN | CAB | 177.7° | 50.2° |
| OAQ | SAO | NAN | H7 | 60.6° | 129.8° |
| SAO | NAN | CAB | CAA | 131.5° | 46.0° |
| SAO | NAN | CAB | H7 | 121.7° | 179.9° |
| SAO | NAN | CAB | CAC | 52.4° | 134.3° |
| OAP | SAO | NAN | CAB | 54.8° | 176.9° |
| OAP | SAO | NAN | H7 | 66.9° | 3.2° |
| CAF | CAA | CAB | H17 | 180.0° | 179.7° |
| CAA | CAF | CAE | H16 | 180.0° | 179.8° |
| CAF | CAA | CAB | NAN | 177.2° | 179.8° |
| CAF | CAA | CAB | CAC | 0.9° | 0.5° |
| CAA | CAF | CAE | NAJ | 178.1° | 179.9° |
| CAA | CAF | CAE | CAD | 2.6° | 0.1° |
| CAB | CAA | CAF | CAE | 1.4° | 0.4° |
| CAA | CAB | NAN | CAC | 176.2° | 179.7° |
| CAA | CAB | CAC | CAD | 2.1° | 0.3° |
| CAA | CAB | NAN | H7 | 106.8° | 133.9° |
| CAA | CAB | CAC | H8 | 177.9° | 179.7° |
| CAB | CAA | CAF | H16 | 178.6° | 179.7° |
| CAF | CAE | NAJ | CAD | 175.6° | 180.0° |
| CAF | CAE | CAD | CAC | 1.5° | 0.1° |
| CAF | CAE | NAJ | CAI | 157.3° | 164.5° |
| CAF | CAE | CAD | OAG | 179.4° | 179.9° |
| CAF | CAE | NAJ | H15 | 22.6° | 15.5° |
| CAE | CAF | CAA | H17 | 178.6° | 179.9° |
| NAN | CAB | CAC | CAD | 178.2° | 180.0° |
| NAN | CAB | CAC | H8 | 1.8° | 0.1° |
| NAN | CAB | CAA | H17 | 2.8° | 0.1° |
| CAB | CAC | CAD | CAE | 0.8° | 0.0° |
| CAB | CAC | CAD | H8 | 180.0° | 180.0° |
| CAB | CAC | CAD | OAG | 178.2° | 180.0° |
| CAC | CAB | NAN | H7 | 69.4° | 45.8° |
| CAC | CAB | CAA | H17 | 179.1° | 179.8° |
| NAJ | CAE | CAD | CAC | 177.3° | 179.9° |
| CAE | NAJ | CAI | H15 | 180.0° | 180.0° |
| NAJ | CAE | CAD | OAG | 3.6° | 0.1° |
| CAE | NAJ | CAI | OAK | 178.3° | 178.4° |
| CAE | NAJ | CAI | CAH | 1.3° | 1.7° |
| NAJ | CAE | CAF | H16 | 1.9° | 0.0° |
| CAE | CAD | CAC | OAG | 179.0° | 180.0° |
| CAD | CAE | NAJ | CAI | 18.3° | 15.5° |
| CAE | CAD | OAG | CAH | 46.3° | 32.9° |
| CAE | CAD | CAC | H8 | 179.2° | 179.9° |
| CAD | CAE | NAJ | H15 | 161.7° | 164.5° |
| CAD | CAE | CAF | H16 | 177.4° | 179.9° |
| CAC | CAD | OAG | CAH | 134.6° | 147.2° |
| NAJ | CAI | CAH | OAG | 33.1° | 31.4° |
| NAJ | CAI | OAK | CAH | 179.6° | 179.9° |
| NAJ | CAI | CAH | CAL | 150.4° | 151.4° |
| NAJ | CAI | CAH | CAM | 81.4° | 88.7° |
| CAD | OAG | CAH | CAI | 57.6° | 46.5° |
| CAD | OAG | CAH | CAL | 170.1° | 166.6° |
| CAD | OAG | CAH | CAM | 49.9° | 73.5° |
| OAG | CAD | CAC | H8 | 1.8° | 0.0° |
| OAG | CAH | CAI | OAK | 147.4° | 148.7° |
| OAG | CAH | CAI | CAL | 117.3° | 120.1° |
| OAG | CAH | CAI | CAM | 114.5° | 120.0° |
| OAG | CAH | CAL | CAM | 134.7° | 119.9° |
| OAG | CAH | CAL | H9 | 180.0° | 60.0° |
| OAG | CAH | CAL | H10 | 60.0° | 180.0° |
| OAG | CAH | CAL | H11 | 60.0° | 60.0° |
| OAG | CAH | CAM | H12 | 180.0° | 60.0° |
| OAG | CAH | CAM | H13 | 60.0° | 180.0° |
| OAG | CAH | CAM | H14 | 60.0° | 60.0° |
| OAK | CAI | CAH | CAL | 30.1° | 28.6° |
| OAK | CAI | CAH | CAM | 98.1° | 91.3° |
| OAK | CAI | NAJ | H15 | 1.7° | 1.6° |
| CAI | CAH | CAL | CAM | 114.5° | 119.9° |
| CAI | CAH | CAL | H9 | 69.2° | 179.8° |
| CAI | CAH | CAL | H10 | 50.9° | 59.9° |
| CAI | CAH | CAL | H11 | 170.8° | 60.2° |
| CAI | CAH | CAM | H12 | 71.6° | 60.1° |
| CAI | CAH | CAM | H13 | 168.4° | 59.8° |
| CAI | CAH | CAM | H14 | 48.4° | 179.9° |
| CAH | CAI | NAJ | H15 | 178.7° | 178.3° |
| CAH | CAL | H9 | H10 | 120.0° | 120.0° |
| CAH | CAL | H9 | H11 | 120.0° | 120.0° |
| CAH | CAL | H10 | H11 | 119.9° | 120.1° |
| CAL | CAH | CAM | H12 | 44.8° | 179.9° |
| CAL | CAH | CAM | H13 | 75.2° | 60.1° |
| CAL | CAH | CAM | H14 | 164.9° | 59.9° |
| CAM | CAH | CAL | H9 | 45.3° | 59.9° |
| CAM | CAH | CAL | H10 | 165.3° | 60.1° |
| CAM | CAH | CAL | H11 | 74.7° | 179.9° |
| CAH | CAM | H12 | H13 | 120.0° | 120.0° |
| CAH | CAM | H12 | H14 | 120.0° | 120.1° |
| CAH | CAM | H13 | H14 | 120.0° | 120.1° |
| H1 | CAZ | H2 | H3 | 120.0° | 120.0° |
| H4 | CAV | CAU | H5 | 1.4° | 0.0° |
| H9 | CAL | H10 | H11 | 120.0° | 120.0° |
| H12 | CAM | H13 | H14 | 120.0° | 119.9° |
| H16 | CAF | CAA | H17 | 1.4° | 0.0° |
