5XF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBB | OBA | sing | 1.43Å | 1.44Å | |
| CAY | CAX | doub | 1.38Å | 1.41Å | Aromatic |
| CAY | CAZ | sing | 1.39Å | 1.42Å | Aromatic |
| CAX | CAW | sing | 1.39Å | 1.37Å | Aromatic |
| OBA | CAZ | sing | 1.36Å | 1.37Å | |
| CAZ | CAT | doub | 1.40Å | 1.42Å | Aromatic |
| CAW | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAQ | sing | 1.55Å | 1.52Å | |
| CAP | CAO | sing | 1.55Å | 1.52Å | |
| CAQ | CAR | sing | 1.54Å | 1.49Å | |
| CAV | CAT | sing | 1.40Å | 1.40Å | Aromatic |
| CAT | CAS | sing | 1.47Å | 1.45Å | |
| CAO | NAN | sing | 1.49Å | 1.45Å | |
| CAR | NAN | sing | 1.48Å | 1.48Å | |
| NAN | CAA | sing | 1.40Å | 1.37Å | |
| CAS | NAG | sing | 1.35Å | 1.37Å | |
| CAS | OAU | doub | 1.22Å | 1.23Å | |
| NAG | CAF | sing | 1.40Å | 1.39Å | |
| CAA | CAF | doub | 1.40Å | 1.41Å | Aromatic |
| CAA | CAB | sing | 1.39Å | 1.42Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.41Å | Aromatic |
| CAB | CAC | doub | 1.39Å | 1.34Å | Aromatic |
| CAE | CAD | doub | 1.39Å | 1.38Å | Aromatic |
| CAC | CAD | sing | 1.40Å | 1.35Å | Aromatic |
| CAC | NAH | sing | 1.39Å | 1.39Å | |
| CAD | NAJ | sing | 1.39Å | 1.35Å | |
| NAH | CAL | sing | 1.47Å | 1.50Å | |
| NAH | CAI | sing | 1.35Å | 1.32Å | |
| NAJ | CAI | sing | 1.35Å | 1.35Å | |
| NAJ | CAM | sing | 1.47Å | 1.45Å | |
| CAI | OAK | doub | 1.22Å | 1.24Å | |
| CAO | H1 | sing | 1.09Å | 1.10Å | |
| CAO | H2 | sing | 1.09Å | 1.10Å | |
| CAP | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAQ | H5 | sing | 1.09Å | 1.10Å | |
| CAQ | H6 | sing | 1.09Å | 1.10Å | |
| CAR | H7 | sing | 1.09Å | 1.10Å | |
| CAR | H8 | sing | 1.09Å | 1.10Å | |
| CAB | H9 | sing | 1.08Å | 1.08Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAE | H16 | sing | 1.08Å | 1.08Å | |
| NAG | H17 | sing | 0.97Å | 1.00Å | |
| CAV | H18 | sing | 1.08Å | 1.08Å | |
| CAW | H19 | sing | 1.08Å | 1.08Å | |
| CAX | H20 | sing | 1.08Å | 1.08Å | |
| CAY | H21 | sing | 1.08Å | 1.08Å | |
| CBB | H22 | sing | 1.09Å | 1.10Å | |
| CBB | H23 | sing | 1.09Å | 1.10Å | |
| CBB | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBB | OBA | CAZ | 123.6° | 117.0° |
| OBA | CBB | H22 | 109.5° | 109.5° |
| OBA | CBB | H23 | 109.5° | 109.5° |
| OBA | CBB | H24 | 109.5° | 109.5° |
| CAX | CAY | CAZ | 119.6° | 120.0° |
| CAY | CAX | CAW | 120.4° | 120.5° |
| CAY | CAX | H20 | 119.8° | 119.8° |
| CAX | CAY | H21 | 120.2° | 120.0° |
| CAY | CAZ | OBA | 119.4° | 120.1° |
| CAY | CAZ | CAT | 120.9° | 119.7° |
| CAZ | CAY | H21 | 120.2° | 120.0° |
| CAX | CAW | CAV | 119.5° | 120.2° |
| CAX | CAW | H19 | 120.2° | 119.9° |
| CAW | CAX | H20 | 119.8° | 119.8° |
| OBA | CAZ | CAT | 119.7° | 120.1° |
| CAZ | CAT | CAV | 116.6° | 119.6° |
| CAZ | CAT | CAS | 128.3° | 120.2° |
| CAW | CAV | CAT | 123.0° | 120.0° |
| CAW | CAV | H18 | 118.5° | 120.0° |
| CAV | CAW | H19 | 120.3° | 119.9° |
| CAQ | CAP | CAO | 102.8° | 102.9° |
| CAP | CAQ | CAR | 108.9° | 105.1° |
| CAQ | CAP | H3 | 111.1° | 110.8° |
| CAQ | CAP | H4 | 111.1° | 110.7° |
| CAP | CAQ | H5 | 109.6° | 110.3° |
| CAP | CAQ | H6 | 109.6° | 110.3° |
| CAP | CAO | NAN | 108.3° | 103.2° |
| CAP | CAO | H1 | 109.8° | 110.7° |
| CAP | CAO | H2 | 109.8° | 110.9° |
| CAO | CAP | H3 | 111.1° | 110.7° |
| CAO | CAP | H4 | 111.1° | 110.7° |
| CAQ | CAR | NAN | 106.6° | 107.1° |
| CAR | CAQ | H5 | 109.6° | 110.3° |
| CAR | CAQ | H6 | 109.6° | 110.3° |
| CAQ | CAR | H7 | 110.2° | 109.9° |
| CAQ | CAR | H8 | 110.2° | 109.9° |
| CAV | CAT | CAS | 115.0° | 120.3° |
| CAT | CAV | H18 | 118.5° | 120.0° |
| CAT | CAS | NAG | 115.2° | 120.0° |
| CAT | CAS | OAU | 120.0° | 120.1° |
| CAO | NAN | CAR | 107.0° | 105.8° |
| CAO | NAN | CAA | 127.5° | 111.0° |
| NAN | CAO | H1 | 109.8° | 110.6° |
| NAN | CAO | H2 | 109.8° | 110.7° |
| CAR | NAN | CAA | 119.6° | 111.0° |
| NAN | CAR | H7 | 110.2° | 109.9° |
| NAN | CAR | H8 | 110.1° | 109.9° |
| NAN | CAA | CAF | 124.8° | 120.0° |
| NAN | CAA | CAB | 118.2° | 120.0° |
| NAG | CAS | OAU | 124.3° | 120.0° |
| CAS | NAG | CAF | 126.1° | 120.0° |
| CAS | NAG | H17 | 117.0° | 120.0° |
| NAG | CAF | CAA | 113.0° | 120.0° |
| NAG | CAF | CAE | 127.2° | 120.0° |
| CAF | NAG | H17 | 117.0° | 120.0° |
| CAF | CAA | CAB | 116.9° | 120.1° |
| CAA | CAF | CAE | 119.8° | 120.1° |
| CAA | CAB | CAC | 121.6° | 119.9° |
| CAA | CAB | H9 | 119.2° | 120.1° |
| CAF | CAE | CAD | 120.1° | 119.9° |
| CAF | CAE | H16 | 120.0° | 120.1° |
| CAB | CAC | CAD | 121.7° | 120.0° |
| CAB | CAC | NAH | 131.3° | 133.2° |
| CAC | CAB | H9 | 119.2° | 120.0° |
| CAE | CAD | CAC | 120.0° | 120.1° |
| CAE | CAD | NAJ | 132.0° | 133.2° |
| CAD | CAE | H16 | 119.9° | 120.1° |
| CAD | CAC | NAH | 107.0° | 106.8° |
| CAC | CAD | NAJ | 108.1° | 106.8° |
| CAC | NAH | CAL | 127.8° | 125.8° |
| CAC | NAH | CAI | 107.5° | 108.4° |
| CAD | NAJ | CAI | 107.7° | 108.3° |
| CAD | NAJ | CAM | 128.2° | 125.9° |
| CAL | NAH | CAI | 124.6° | 125.8° |
| NAH | CAL | H10 | 109.5° | 109.4° |
| NAH | CAL | H11 | 109.5° | 109.5° |
| NAH | CAL | H12 | 109.4° | 109.5° |
| NAH | CAI | NAJ | 109.7° | 109.7° |
| NAH | CAI | OAK | 126.9° | 125.1° |
| CAI | NAJ | CAM | 124.1° | 125.8° |
| NAJ | CAI | OAK | 123.3° | 125.1° |
| NAJ | CAM | H13 | 109.5° | 109.5° |
| NAJ | CAM | H14 | 109.5° | 109.5° |
| NAJ | CAM | H15 | 109.5° | 109.5° |
| H1 | CAO | H2 | 109.5° | 110.5° |
| H3 | CAP | H4 | 109.5° | 110.8° |
| H5 | CAQ | H6 | 109.5° | 110.4° |
| H7 | CAR | H8 | 109.5° | 110.1° |
| H10 | CAL | H11 | 109.5° | 109.5° |
| H10 | CAL | H12 | 109.5° | 109.5° |
| H11 | CAL | H12 | 109.5° | 109.5° |
| H13 | CAM | H14 | 109.5° | 109.5° |
| H13 | CAM | H15 | 109.4° | 109.4° |
| H14 | CAM | H15 | 109.5° | 109.5° |
| H22 | CBB | H23 | 109.4° | 109.4° |
| H22 | CBB | H24 | 109.4° | 109.5° |
| H23 | CBB | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBB | OBA | CAZ | CAY | 15.2° | 0.0° |
| CBB | OBA | CAZ | CAT | 163.5° | 179.4° |
| OBA | CBB | H22 | H23 | 120.0° | 120.0° |
| OBA | CBB | H22 | H24 | 120.0° | 120.1° |
| OBA | CBB | H23 | H24 | 120.0° | 120.0° |
| CAX | CAY | CAZ | H21 | 180.0° | 179.7° |
| CAY | CAX | CAW | H20 | 180.0° | 180.0° |
| CAX | CAY | CAZ | OBA | 179.8° | 180.0° |
| CAX | CAY | CAZ | CAT | 1.5° | 0.6° |
| CAY | CAX | CAW | CAV | 0.6° | 0.1° |
| CAY | CAX | CAW | H19 | 179.5° | 180.0° |
| CAZ | CAY | CAX | CAW | 1.2° | 0.3° |
| CAY | CAZ | OBA | CAT | 178.6° | 179.4° |
| CAY | CAZ | CAT | CAV | 1.2° | 0.6° |
| CAY | CAZ | CAT | CAS | 178.1° | 179.7° |
| CAZ | CAY | CAX | H20 | 178.8° | 179.7° |
| CAX | CAW | CAV | H19 | 180.0° | 179.9° |
| CAX | CAW | CAV | CAT | 0.3° | 0.0° |
| CAX | CAW | CAV | H18 | 179.7° | 179.9° |
| CAW | CAX | CAY | H21 | 178.8° | 179.9° |
| OBA | CAZ | CAT | CAV | 179.9° | 180.0° |
| OBA | CAZ | CAT | CAS | 3.3° | 0.3° |
| OBA | CAZ | CAY | H21 | 0.1° | 0.3° |
| CAZ | OBA | CBB | H22 | 180.0° | 60.0° |
| CAZ | OBA | CBB | H23 | 60.0° | 60.0° |
| CAZ | OBA | CBB | H24 | 60.0° | 180.0° |
| CAZ | CAT | CAV | CAW | 0.6° | 0.3° |
| CAZ | CAT | CAV | CAS | 177.3° | 179.7° |
| CAZ | CAT | CAS | NAG | 5.2° | 179.7° |
| CAZ | CAT | CAS | OAU | 178.2° | 0.3° |
| CAZ | CAT | CAV | H18 | 179.4° | 179.8° |
| CAT | CAZ | CAY | H21 | 178.5° | 179.7° |
| CAW | CAV | CAT | H18 | 180.0° | 179.9° |
| CAW | CAV | CAT | CAS | 177.9° | 180.0° |
| CAV | CAW | CAX | H20 | 179.4° | 180.0° |
| CAQ | CAP | CAO | H3 | 118.9° | 118.4° |
| CAQ | CAP | CAO | H4 | 118.9° | 118.3° |
| CAP | CAQ | CAR | H5 | 119.9° | 118.8° |
| CAP | CAQ | CAR | H6 | 119.9° | 118.9° |
| CAQ | CAP | CAO | NAN | 24.0° | 37.4° |
| CAP | CAQ | CAR | NAN | 1.6° | 1.2° |
| CAQ | CAP | CAO | H1 | 95.8° | 81.0° |
| CAQ | CAP | CAO | H2 | 143.8° | 156.0° |
| CAQ | CAP | H3 | H4 | 123.1° | 123.3° |
| CAP | CAQ | H5 | H6 | 120.3° | 122.2° |
| CAP | CAQ | CAR | H7 | 121.1° | 120.5° |
| CAP | CAQ | CAR | H8 | 117.9° | 118.2° |
| CAO | CAP | CAQ | CAR | 13.3° | 22.0° |
| CAP | CAO | NAN | H1 | 119.8° | 118.4° |
| CAP | CAO | NAN | H2 | 119.8° | 118.7° |
| CAP | CAO | NAN | CAR | 25.9° | 39.2° |
| CAP | CAO | NAN | CAA | 178.2° | 159.7° |
| CAP | CAO | H1 | H2 | 120.6° | 123.2° |
| CAO | CAP | H3 | H4 | 123.1° | 123.2° |
| CAO | CAP | CAQ | H5 | 133.2° | 140.8° |
| CAO | CAP | CAQ | H6 | 106.6° | 96.9° |
| CAQ | CAR | NAN | CAO | 16.8° | 25.3° |
| CAQ | CAR | NAN | H7 | 119.5° | 119.4° |
| CAQ | CAR | NAN | H8 | 119.6° | 119.3° |
| CAQ | CAR | NAN | CAA | 171.7° | 145.8° |
| CAR | CAQ | CAP | H3 | 132.2° | 96.4° |
| CAR | CAQ | CAP | H4 | 105.6° | 140.3° |
| CAR | CAQ | H5 | H6 | 120.3° | 122.2° |
| CAQ | CAR | H7 | H8 | 121.3° | 121.2° |
| CAV | CAT | CAS | NAG | 171.7° | 0.0° |
| CAV | CAT | CAS | OAU | 1.3° | 180.0° |
| CAT | CAV | CAW | H19 | 179.7° | 180.0° |
| CAT | CAS | NAG | OAU | 172.7° | 180.0° |
| CAT | CAS | NAG | CAF | 176.0° | 174.4° |
| CAT | CAS | NAG | H17 | 4.0° | 5.5° |
| CAS | CAT | CAV | H18 | 2.1° | 0.1° |
| CAO | NAN | CAR | CAA | 154.9° | 120.5° |
| CAO | NAN | CAA | CAF | 138.2° | 120.0° |
| CAO | NAN | CAA | CAB | 44.1° | 59.7° |
| NAN | CAO | H1 | H2 | 120.5° | 123.0° |
| NAN | CAO | CAP | H3 | 142.9° | 81.0° |
| NAN | CAO | CAP | H4 | 94.9° | 155.7° |
| CAO | NAN | CAR | H7 | 136.3° | 144.7° |
| CAO | NAN | CAR | H8 | 102.7° | 94.0° |
| CAR | NAN | CAA | CAF | 72.5° | 122.6° |
| CAR | NAN | CAA | CAB | 105.1° | 57.7° |
| CAR | NAN | CAO | H1 | 93.9° | 79.3° |
| CAR | NAN | CAO | H2 | 145.7° | 157.8° |
| NAN | CAR | CAQ | H5 | 118.3° | 117.7° |
| NAN | CAR | CAQ | H6 | 121.5° | 120.1° |
| NAN | CAR | H7 | H8 | 121.3° | 121.2° |
| NAN | CAA | CAF | NAG | 2.4° | 0.1° |
| NAN | CAA | CAF | CAB | 177.7° | 179.7° |
| NAN | CAA | CAF | CAE | 177.5° | 179.8° |
| NAN | CAA | CAB | CAC | 177.9° | 180.0° |
| CAA | NAN | CAO | H1 | 58.4° | 41.3° |
| CAA | NAN | CAO | H2 | 61.9° | 81.6° |
| CAA | NAN | CAR | H7 | 68.7° | 94.8° |
| CAA | NAN | CAR | H8 | 52.2° | 26.5° |
| NAN | CAA | CAB | H9 | 2.0° | 0.0° |
| CAS | NAG | CAF | H17 | 180.0° | 179.9° |
| CAS | NAG | CAF | CAA | 164.6° | 155.4° |
| CAS | NAG | CAF | CAE | 15.3° | 24.8° |
| OAU | CAS | NAG | CAF | 3.3° | 5.6° |
| OAU | CAS | NAG | H17 | 176.7° | 174.5° |
| NAG | CAF | CAA | CAE | 179.9° | 179.8° |
| NAG | CAF | CAA | CAB | 179.8° | 179.7° |
| NAG | CAF | CAE | CAD | 179.5° | 179.7° |
| NAG | CAF | CAE | H16 | 0.5° | 0.1° |
| CAF | CAA | CAB | CAC | 0.1° | 0.2° |
| CAA | CAF | CAE | CAD | 0.6° | 0.5° |
| CAF | CAA | CAB | H9 | 179.9° | 179.8° |
| CAA | CAF | CAE | H16 | 179.5° | 179.7° |
| CAA | CAF | NAG | H17 | 15.4° | 24.7° |
| CAB | CAA | CAF | CAE | 0.2° | 0.5° |
| CAA | CAB | CAC | H9 | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 0.0° | 0.0° |
| CAA | CAB | CAC | NAH | 179.1° | 180.0° |
| CAF | CAE | CAD | H16 | 180.0° | 179.8° |
| CAF | CAE | CAD | CAC | 0.6° | 0.2° |
| CAF | CAE | CAD | NAJ | 179.6° | 179.8° |
| CAE | CAF | NAG | H17 | 164.7° | 155.2° |
| CAB | CAC | CAD | CAE | 0.3° | 0.0° |
| CAB | CAC | CAD | NAH | 179.3° | 180.0° |
| CAB | CAC | CAD | NAJ | 179.8° | 180.0° |
| CAB | CAC | NAH | CAL | 0.3° | 0.0° |
| CAB | CAC | NAH | CAI | 179.3° | 180.0° |
| CAE | CAD | CAC | NAJ | 179.9° | 180.0° |
| CAE | CAD | CAC | NAH | 179.0° | 180.0° |
| CAE | CAD | NAJ | CAI | 178.5° | 180.0° |
| CAE | CAD | NAJ | CAM | 1.6° | 0.0° |
| CAD | CAC | NAH | CAL | 179.4° | 180.0° |
| CAD | CAC | NAH | CAI | 0.1° | 0.0° |
| CAC | CAD | NAJ | CAI | 1.3° | 0.0° |
| CAC | CAD | NAJ | CAM | 178.2° | 180.0° |
| CAD | CAC | CAB | H9 | 179.9° | 180.0° |
| CAC | CAD | CAE | H16 | 179.4° | 179.9° |
| NAH | CAC | CAD | NAJ | 0.9° | 0.0° |
| CAC | NAH | CAL | CAI | 179.5° | 180.0° |
| CAC | NAH | CAI | NAJ | 0.7° | 0.0° |
| CAC | NAH | CAI | OAK | 177.8° | 180.0° |
| NAH | CAC | CAB | H9 | 0.9° | 0.0° |
| CAC | NAH | CAL | H10 | 180.0° | 90.0° |
| CAC | NAH | CAL | H11 | 60.0° | 150.0° |
| CAC | NAH | CAL | H12 | 60.0° | 30.0° |
| CAD | NAJ | CAI | NAH | 1.3° | 0.0° |
| CAD | NAJ | CAI | CAM | 177.0° | 180.0° |
| CAD | NAJ | CAI | OAK | 178.5° | 180.0° |
| CAD | NAJ | CAM | H13 | 180.0° | 180.0° |
| CAD | NAJ | CAM | H14 | 60.0° | 60.0° |
| CAD | NAJ | CAM | H15 | 60.0° | 60.0° |
| NAJ | CAD | CAE | H16 | 0.4° | 0.0° |
| CAL | NAH | CAI | NAJ | 179.7° | 180.0° |
| CAL | NAH | CAI | OAK | 2.6° | 0.0° |
| NAH | CAL | H10 | H11 | 120.0° | 120.0° |
| NAH | CAL | H10 | H12 | 120.0° | 120.0° |
| NAH | CAL | H11 | H12 | 120.0° | 120.0° |
| NAH | CAI | NAJ | OAK | 177.3° | 179.9° |
| NAH | CAI | NAJ | CAM | 178.3° | 180.0° |
| CAI | NAH | CAL | H10 | 0.5° | 90.0° |
| CAI | NAH | CAL | H11 | 119.5° | 30.0° |
| CAI | NAH | CAL | H12 | 120.5° | 150.0° |
| CAI | NAJ | CAM | H13 | 3.6° | 0.0° |
| CAI | NAJ | CAM | H14 | 123.6° | 120.0° |
| CAI | NAJ | CAM | H15 | 116.4° | 120.0° |
| CAM | NAJ | CAI | OAK | 4.4° | 0.0° |
| NAJ | CAM | H13 | H14 | 120.0° | 120.0° |
| NAJ | CAM | H13 | H15 | 120.0° | 120.0° |
| NAJ | CAM | H14 | H15 | 120.0° | 120.0° |
| H1 | CAO | CAP | H3 | 23.1° | 160.6° |
| H1 | CAO | CAP | H4 | 145.2° | 37.3° |
| H2 | CAO | CAP | H3 | 97.3° | 37.6° |
| H2 | CAO | CAP | H4 | 24.9° | 85.7° |
| H3 | CAP | CAQ | H5 | 107.9° | 22.5° |
| H3 | CAP | CAQ | H6 | 12.3° | 144.7° |
| H4 | CAP | CAQ | H5 | 14.3° | 100.9° |
| H4 | CAP | CAQ | H6 | 134.5° | 21.4° |
| H5 | CAQ | CAR | H7 | 1.2° | 1.7° |
| H5 | CAQ | CAR | H8 | 122.1° | 123.0° |
| H6 | CAQ | CAR | H7 | 119.0° | 120.5° |
| H6 | CAQ | CAR | H8 | 2.0° | 0.8° |
| H10 | CAL | H11 | H12 | 120.0° | 120.0° |
| H13 | CAM | H14 | H15 | 120.0° | 119.9° |
| H18 | CAV | CAW | H19 | 0.3° | 0.1° |
| H19 | CAW | CAX | H20 | 0.6° | 0.0° |
| H20 | CAX | CAY | H21 | 1.2° | 0.1° |
| H22 | CBB | H23 | H24 | 119.9° | 119.9° |
