EFM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAX | CAH | sing | 1.53Å | 1.49Å | |
| CAY | CAH | sing | 1.53Å | 1.52Å | |
| CAH | CAI | sing | 1.51Å | 1.44Å | |
| CAH | OAG | sing | 1.43Å | 1.43Å | |
| OAZ | CAI | doub | 1.21Å | 1.22Å | |
| CAI | NAJ | sing | 1.35Å | 1.38Å | |
| OAG | CAE | sing | 1.36Å | 1.39Å | |
| CAE | CAD | doub | 1.38Å | 1.35Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.36Å | Aromatic |
| CAD | CAC | sing | 1.39Å | 1.39Å | Aromatic |
| NAJ | CAF | sing | 1.40Å | 1.43Å | |
| CAF | CAA | doub | 1.39Å | 1.40Å | Aromatic |
| OAN | SAM | doub | 1.42Å | 1.46Å | |
| CAC | NAL | sing | 1.40Å | 1.35Å | |
| CAC | CAB | doub | 1.39Å | 1.38Å | Aromatic |
| NAL | SAM | sing | 1.66Å | 1.68Å | |
| CAA | CAB | sing | 1.39Å | 1.42Å | Aromatic |
| CAB | OAK | sing | 1.36Å | 1.41Å | |
| SAM | OAO | doub | 1.42Å | 1.48Å | |
| SAM | CAP | sing | 1.76Å | 1.74Å | |
| OAK | CBA | sing | 1.43Å | 1.42Å | |
| CAP | CAU | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAQ | sing | 1.39Å | 1.41Å | Aromatic |
| CAU | CAT | sing | 1.38Å | 1.34Å | Aromatic |
| OAV | CAQ | sing | 1.36Å | 1.35Å | |
| OAV | CBB | sing | 1.43Å | 1.46Å | |
| CAQ | CAR | doub | 1.39Å | 1.40Å | Aromatic |
| CAT | BR | sing | 1.89Å | 1.87Å | |
| CAT | CAS | doub | 1.38Å | 1.40Å | Aromatic |
| CAR | CAS | sing | 1.38Å | 1.38Å | Aromatic |
| CBA | H1 | sing | 1.09Å | 1.10Å | |
| CBA | H2 | sing | 1.09Å | 1.10Å | |
| CBA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.08Å | 1.08Å | |
| NAJ | H5 | sing | 0.97Å | 1.00Å | |
| CAX | H6 | sing | 1.09Å | 1.10Å | |
| CAX | H7 | sing | 1.09Å | 1.10Å | |
| CAX | H8 | sing | 1.09Å | 1.10Å | |
| CAY | H9 | sing | 1.09Å | 1.10Å | |
| CAY | H10 | sing | 1.09Å | 1.10Å | |
| CAY | H11 | sing | 1.09Å | 1.10Å | |
| CAD | H12 | sing | 1.08Å | 1.08Å | |
| NAL | H13 | sing | 0.97Å | 1.00Å | |
| CAU | H14 | sing | 1.08Å | 1.08Å | |
| CAS | H15 | sing | 1.08Å | 1.08Å | |
| CAR | H16 | sing | 1.08Å | 1.08Å | |
| CBB | H17 | sing | 1.09Å | 1.10Å | |
| CBB | H18 | sing | 1.09Å | 1.10Å | |
| CBB | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAX | CAH | CAY | 111.3° | 109.4° |
| CAX | CAH | CAI | 109.1° | 109.4° |
| CAX | CAH | OAG | 107.9° | 109.4° |
| CAH | CAX | H6 | 109.5° | 109.4° |
| CAH | CAX | H7 | 109.5° | 109.4° |
| CAH | CAX | H8 | 109.5° | 109.5° |
| CAY | CAH | CAI | 111.3° | 109.5° |
| CAY | CAH | OAG | 105.8° | 109.4° |
| CAH | CAY | H9 | 109.5° | 109.4° |
| CAH | CAY | H10 | 109.5° | 109.5° |
| CAH | CAY | H11 | 109.5° | 109.4° |
| CAI | CAH | OAG | 111.5° | 109.7° |
| CAH | CAI | OAZ | 124.1° | 120.1° |
| CAH | CAI | NAJ | 119.6° | 119.7° |
| CAH | OAG | CAE | 114.7° | 116.7° |
| OAZ | CAI | NAJ | 116.1° | 120.2° |
| CAI | NAJ | CAF | 117.3° | 119.0° |
| CAI | NAJ | H5 | 121.4° | 120.5° |
| OAG | CAE | CAD | 118.4° | 120.5° |
| OAG | CAE | CAF | 117.5° | 119.4° |
| CAD | CAE | CAF | 124.1° | 120.0° |
| CAE | CAD | CAC | 119.5° | 119.9° |
| CAE | CAD | H12 | 120.2° | 120.1° |
| CAE | CAF | NAJ | 120.2° | 119.3° |
| CAE | CAF | CAA | 119.4° | 120.1° |
| CAD | CAC | NAL | 126.5° | 119.9° |
| CAD | CAC | CAB | 117.5° | 120.1° |
| CAC | CAD | H12 | 120.3° | 120.1° |
| NAJ | CAF | CAA | 120.3° | 120.6° |
| CAF | NAJ | H5 | 121.3° | 120.5° |
| CAF | CAA | CAB | 116.0° | 119.8° |
| CAF | CAA | H4 | 122.0° | 120.1° |
| OAN | SAM | NAL | 110.8° | 106.4° |
| OAN | SAM | OAO | 116.4° | 123.1° |
| OAN | SAM | CAP | 106.9° | 106.4° |
| NAL | CAC | CAB | 116.0° | 120.0° |
| CAC | NAL | SAM | 119.4° | 120.0° |
| CAC | NAL | H13 | 107.0° | 119.9° |
| CAC | CAB | CAA | 123.4° | 120.0° |
| CAC | CAB | OAK | 113.1° | 120.0° |
| NAL | SAM | OAO | 108.2° | 106.4° |
| NAL | SAM | CAP | 102.7° | 107.2° |
| SAM | NAL | H13 | 106.9° | 120.0° |
| CAA | CAB | OAK | 123.4° | 119.9° |
| CAB | CAA | H4 | 122.0° | 120.1° |
| CAB | OAK | CBA | 116.3° | 117.0° |
| OAO | SAM | CAP | 111.0° | 106.4° |
| SAM | CAP | CAU | 119.2° | 120.0° |
| SAM | CAP | CAQ | 122.5° | 120.0° |
| OAK | CBA | H1 | 109.5° | 109.5° |
| OAK | CBA | H2 | 109.5° | 109.5° |
| OAK | CBA | H3 | 109.5° | 109.4° |
| CAU | CAP | CAQ | 118.3° | 119.9° |
| CAP | CAU | CAT | 120.3° | 120.1° |
| CAP | CAU | H14 | 119.9° | 120.0° |
| CAP | CAQ | OAV | 112.2° | 120.0° |
| CAP | CAQ | CAR | 121.4° | 119.9° |
| CAU | CAT | BR | 120.8° | 120.0° |
| CAU | CAT | CAS | 121.7° | 120.1° |
| CAT | CAU | H14 | 119.9° | 120.0° |
| CAQ | OAV | CBB | 115.8° | 117.0° |
| OAV | CAQ | CAR | 126.1° | 120.0° |
| OAV | CBB | H17 | 109.5° | 109.5° |
| OAV | CBB | H18 | 109.5° | 109.5° |
| OAV | CBB | H19 | 109.5° | 109.4° |
| CAQ | CAR | CAS | 117.9° | 120.0° |
| CAQ | CAR | H16 | 121.0° | 120.1° |
| BR | CAT | CAS | 117.5° | 119.9° |
| CAT | CAS | CAR | 120.2° | 120.0° |
| CAT | CAS | H15 | 119.9° | 120.0° |
| CAR | CAS | H15 | 119.9° | 120.0° |
| CAS | CAR | H16 | 121.0° | 120.0° |
| H1 | CBA | H2 | 109.5° | 109.4° |
| H1 | CBA | H3 | 109.5° | 109.5° |
| H2 | CBA | H3 | 109.4° | 109.5° |
| H6 | CAX | H7 | 109.5° | 109.5° |
| H6 | CAX | H8 | 109.4° | 109.5° |
| H7 | CAX | H8 | 109.5° | 109.5° |
| H9 | CAY | H10 | 109.4° | 109.5° |
| H9 | CAY | H11 | 109.4° | 109.5° |
| H10 | CAY | H11 | 109.5° | 109.5° |
| H17 | CBB | H18 | 109.5° | 109.4° |
| H17 | CBB | H19 | 109.5° | 109.5° |
| H18 | CBB | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAX | CAH | CAY | CAI | 121.9° | 119.9° |
| CAX | CAH | CAY | OAG | 116.9° | 119.9° |
| CAX | CAH | CAI | OAG | 119.0° | 120.0° |
| CAX | CAH | CAI | OAZ | 94.7° | 91.4° |
| CAX | CAH | CAI | NAJ | 90.4° | 88.7° |
| CAX | CAH | OAG | CAE | 69.2° | 73.6° |
| CAH | CAX | H6 | H7 | 120.0° | 119.9° |
| CAH | CAX | H6 | H8 | 120.0° | 120.0° |
| CAH | CAX | H7 | H8 | 120.0° | 120.0° |
| CAX | CAH | CAY | H9 | 180.0° | 179.9° |
| CAX | CAH | CAY | H10 | 60.0° | 60.1° |
| CAX | CAH | CAY | H11 | 60.0° | 60.0° |
| CAY | CAH | CAI | OAG | 117.8° | 120.1° |
| CAY | CAH | CAI | OAZ | 28.4° | 28.6° |
| CAY | CAH | CAI | NAJ | 146.5° | 151.4° |
| CAY | CAH | OAG | CAE | 171.6° | 166.6° |
| CAY | CAH | CAX | H6 | 180.0° | 60.0° |
| CAY | CAH | CAX | H7 | 60.0° | 60.0° |
| CAY | CAH | CAX | H8 | 60.0° | 179.9° |
| CAH | CAY | H9 | H10 | 120.0° | 120.0° |
| CAH | CAY | H9 | H11 | 120.0° | 119.9° |
| CAH | CAY | H10 | H11 | 120.0° | 120.0° |
| CAH | CAI | OAZ | NAJ | 175.0° | 179.9° |
| CAI | CAH | OAG | CAE | 50.5° | 46.5° |
| CAH | CAI | NAJ | CAF | 3.6° | 1.7° |
| CAH | CAI | NAJ | H5 | 176.4° | 178.4° |
| CAI | CAH | CAX | H6 | 56.9° | 60.0° |
| CAI | CAH | CAX | H7 | 63.1° | 180.0° |
| CAI | CAH | CAX | H8 | 176.8° | 60.0° |
| CAI | CAH | CAY | H9 | 58.1° | 60.0° |
| CAI | CAH | CAY | H10 | 178.1° | 180.0° |
| CAI | CAH | CAY | H11 | 61.9° | 60.0° |
| OAG | CAH | CAI | OAZ | 146.2° | 148.6° |
| OAG | CAH | CAI | NAJ | 28.6° | 31.3° |
| CAH | OAG | CAE | CAD | 143.1° | 147.1° |
| CAH | OAG | CAE | CAF | 39.9° | 32.9° |
| OAG | CAH | CAX | H6 | 64.4° | 179.8° |
| OAG | CAH | CAX | H7 | 175.6° | 59.9° |
| OAG | CAH | CAX | H8 | 55.6° | 60.2° |
| OAG | CAH | CAY | H9 | 63.1° | 60.2° |
| OAG | CAH | CAY | H10 | 56.9° | 59.8° |
| OAG | CAH | CAY | H11 | 176.9° | 179.8° |
| OAZ | CAI | NAJ | CAF | 178.9° | 178.3° |
| OAZ | CAI | NAJ | H5 | 1.2° | 1.7° |
| CAI | NAJ | CAF | CAE | 16.5° | 15.5° |
| CAI | NAJ | CAF | H5 | 180.0° | 180.0° |
| CAI | NAJ | CAF | CAA | 161.6° | 164.5° |
| OAG | CAE | CAD | CAF | 176.8° | 180.0° |
| OAG | CAE | CAD | CAC | 176.8° | 179.8° |
| OAG | CAE | CAF | NAJ | 5.5° | 0.0° |
| OAG | CAE | CAF | CAA | 176.4° | 179.9° |
| OAG | CAE | CAD | H12 | 3.2° | 0.0° |
| CAE | CAD | CAC | H12 | 180.0° | 179.7° |
| CAD | CAE | CAF | NAJ | 177.6° | 180.0° |
| CAD | CAE | CAF | CAA | 0.5° | 0.0° |
| CAE | CAD | CAC | NAL | 178.3° | 180.0° |
| CAE | CAD | CAC | CAB | 1.8° | 0.5° |
| CAF | CAE | CAD | CAC | 0.0° | 0.2° |
| CAE | CAF | NAJ | CAA | 178.1° | 180.0° |
| CAE | CAF | CAA | CAB | 0.9° | 0.0° |
| CAE | CAF | CAA | H4 | 179.1° | 180.0° |
| CAE | CAF | NAJ | H5 | 163.5° | 164.5° |
| CAF | CAE | CAD | H12 | 179.9° | 180.0° |
| CAD | CAC | NAL | CAB | 179.9° | 179.5° |
| CAD | CAC | NAL | SAM | 55.8° | 35.3° |
| CAD | CAC | CAB | CAA | 3.3° | 0.5° |
| CAD | CAC | CAB | OAK | 179.4° | 179.8° |
| CAD | CAC | NAL | H13 | 177.2° | 144.7° |
| NAJ | CAF | CAA | CAB | 179.0° | 180.0° |
| NAJ | CAF | CAA | H4 | 1.0° | 0.0° |
| CAF | CAA | CAB | CAC | 2.9° | 0.2° |
| CAF | CAA | CAB | H4 | 180.0° | 180.0° |
| CAF | CAA | CAB | OAK | 179.8° | 179.9° |
| CAA | CAF | NAJ | H5 | 18.4° | 15.5° |
| OAN | SAM | NAL | CAC | 49.9° | 45.8° |
| OAN | SAM | NAL | OAO | 128.7° | 132.9° |
| OAN | SAM | NAL | CAP | 113.9° | 113.5° |
| OAN | SAM | OAO | CAP | 122.6° | 122.9° |
| OAN | SAM | CAP | CAU | 3.2° | 3.0° |
| OAN | SAM | CAP | CAQ | 179.0° | 177.3° |
| OAN | SAM | NAL | H13 | 171.3° | 134.2° |
| CAC | NAL | SAM | H13 | 121.4° | 180.0° |
| NAL | CAC | CAB | CAA | 176.8° | 180.0° |
| NAL | CAC | CAB | OAK | 0.5° | 0.3° |
| CAC | NAL | SAM | OAO | 178.6° | 178.7° |
| CAC | NAL | SAM | CAP | 64.0° | 67.7° |
| NAL | CAC | CAD | H12 | 1.7° | 0.2° |
| CAB | CAC | NAL | SAM | 124.1° | 145.2° |
| CAC | CAB | CAA | OAK | 177.0° | 179.7° |
| CAC | CAB | OAK | CBA | 172.1° | 179.7° |
| CAC | CAB | CAA | H4 | 177.1° | 179.7° |
| CAB | CAC | CAD | H12 | 178.2° | 179.7° |
| CAB | CAC | NAL | H13 | 2.7° | 34.8° |
| NAL | SAM | OAO | CAP | 111.9° | 114.1° |
| NAL | SAM | CAP | CAU | 113.5° | 116.6° |
| NAL | SAM | CAP | CAQ | 64.3° | 63.8° |
| CAA | CAB | OAK | CBA | 10.6° | 0.0° |
| CAB | OAK | CBA | H1 | 180.0° | 60.0° |
| CAB | OAK | CBA | H2 | 60.0° | 60.0° |
| CAB | OAK | CBA | H3 | 60.0° | 180.0° |
| OAK | CAB | CAA | H4 | 0.2° | 0.0° |
| OAO | SAM | CAP | CAU | 131.2° | 129.9° |
| OAO | SAM | CAP | CAQ | 51.1° | 49.8° |
| OAO | SAM | NAL | H13 | 59.9° | 1.4° |
| SAM | CAP | CAU | CAQ | 177.8° | 179.6° |
| SAM | CAP | CAU | CAT | 176.9° | 180.0° |
| SAM | CAP | CAQ | OAV | 2.7° | 0.1° |
| SAM | CAP | CAQ | CAR | 176.7° | 179.8° |
| CAP | SAM | NAL | H13 | 57.4° | 112.2° |
| SAM | CAP | CAU | H14 | 3.1° | 0.1° |
| OAK | CBA | H1 | H2 | 120.0° | 120.0° |
| OAK | CBA | H1 | H3 | 120.0° | 120.0° |
| OAK | CBA | H2 | H3 | 120.0° | 119.9° |
| CAP | CAU | CAT | H14 | 180.0° | 180.0° |
| CAU | CAP | CAQ | OAV | 179.5° | 179.7° |
| CAU | CAP | CAQ | CAR | 5.6° | 0.6° |
| CAP | CAU | CAT | BR | 178.3° | 180.0° |
| CAP | CAU | CAT | CAS | 3.5° | 0.0° |
| CAQ | CAP | CAU | CAT | 5.3° | 0.3° |
| CAP | CAQ | OAV | CAR | 173.6° | 179.7° |
| CAP | CAQ | OAV | CBB | 176.1° | 179.9° |
| CAP | CAQ | CAR | CAS | 3.9° | 0.5° |
| CAQ | CAP | CAU | H14 | 174.7° | 179.7° |
| CAP | CAQ | CAR | H16 | 176.1° | 179.6° |
| CAU | CAT | BR | CAS | 178.2° | 180.0° |
| CAU | CAT | CAS | CAR | 1.8° | 0.1° |
| CAU | CAT | CAS | H15 | 178.1° | 180.0° |
| OAV | CAQ | CAR | CAS | 177.0° | 179.8° |
| OAV | CAQ | CAR | H16 | 3.0° | 0.1° |
| CAQ | OAV | CBB | H17 | 180.0° | 60.0° |
| CAQ | OAV | CBB | H18 | 60.0° | 60.0° |
| CAQ | OAV | CBB | H19 | 60.0° | 180.0° |
| CBB | OAV | CAQ | CAR | 2.4° | 0.2° |
| OAV | CBB | H17 | H18 | 120.0° | 120.1° |
| OAV | CBB | H17 | H19 | 120.0° | 120.0° |
| OAV | CBB | H18 | H19 | 120.0° | 120.0° |
| CAQ | CAR | CAS | CAT | 2.0° | 0.2° |
| CAQ | CAR | CAS | H16 | 180.0° | 179.9° |
| CAQ | CAR | CAS | H15 | 178.0° | 179.8° |
| BR | CAT | CAS | CAR | 180.0° | 179.9° |
| BR | CAT | CAU | H14 | 1.7° | 0.0° |
| BR | CAT | CAS | H15 | 0.1° | 0.0° |
| CAT | CAS | CAR | H15 | 180.0° | 179.9° |
| CAS | CAT | CAU | H14 | 176.5° | 180.0° |
| CAT | CAS | CAR | H16 | 178.0° | 179.9° |
| H1 | CBA | H2 | H3 | 120.0° | 120.0° |
| H6 | CAX | H7 | H8 | 120.0° | 120.0° |
| H9 | CAY | H10 | H11 | 120.0° | 120.0° |
| H15 | CAS | CAR | H16 | 2.0° | 0.1° |
| H17 | CBB | H18 | H19 | 120.0° | 119.9° |
