5XE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | CAV | sing | 1.89Å | 1.85Å | |
| CAV | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAV | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAW | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | CAT | doub | 1.38Å | 1.41Å | Aromatic |
| CAX | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAR | sing | 1.38Å | 1.42Å | Aromatic |
| CAT | CAZ | sing | 1.51Å | 1.42Å | |
| CAR | SAA | sing | 1.76Å | 1.74Å | |
| OAC | SAA | doub | 1.42Å | 1.50Å | |
| SAA | OAD | doub | 1.42Å | 1.50Å | |
| SAA | NAB | sing | 1.66Å | 1.61Å | |
| NAB | CAE | sing | 1.40Å | 1.39Å | |
| CAE | CAF | doub | 1.39Å | 1.42Å | Aromatic |
| CAE | CAJ | sing | 1.39Å | 1.42Å | Aromatic |
| OAK | CAJ | sing | 1.36Å | 1.38Å | |
| OAK | CAS | sing | 1.43Å | 1.42Å | |
| CAF | CAG | sing | 1.39Å | 1.36Å | Aromatic |
| CAJ | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAG | NAL | sing | 1.39Å | 1.36Å | |
| CAG | CAH | doub | 1.40Å | 1.37Å | Aromatic |
| CAP | NAL | sing | 1.47Å | 1.48Å | |
| CAI | CAH | sing | 1.39Å | 1.36Å | Aromatic |
| NAL | CAM | sing | 1.35Å | 1.34Å | |
| CAH | NAN | sing | 1.40Å | 1.35Å | |
| NAN | CAM | sing | 1.35Å | 1.34Å | |
| NAN | CAQ | sing | 1.47Å | 1.47Å | |
| CAM | OAO | doub | 1.22Å | 1.24Å | |
| CAZ | H1 | sing | 1.09Å | 1.10Å | |
| CAZ | H2 | sing | 1.09Å | 1.10Å | |
| CAZ | H3 | sing | 1.09Å | 1.10Å | |
| CAU | H4 | sing | 1.08Å | 1.08Å | |
| CAW | H5 | sing | 1.08Å | 1.08Å | |
| CAX | H6 | sing | 1.08Å | 1.08Å | |
| NAB | H7 | sing | 0.97Å | 1.00Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| CAP | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.09Å | 1.10Å | |
| CAQ | H12 | sing | 1.09Å | 1.10Å | |
| CAQ | H13 | sing | 1.09Å | 1.10Å | |
| CAQ | H14 | sing | 1.09Å | 1.10Å | |
| CAI | H15 | sing | 1.08Å | 1.08Å | |
| CAS | H16 | sing | 1.09Å | 1.10Å | |
| CAS | H17 | sing | 1.09Å | 1.10Å | |
| CAS | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | CAV | CAW | 120.8° | 120.0° |
| BR | CAV | CAU | 120.5° | 120.0° |
| CAW | CAV | CAU | 118.8° | 119.9° |
| CAV | CAW | CAX | 120.5° | 120.0° |
| CAV | CAW | H5 | 119.7° | 120.0° |
| CAV | CAU | CAT | 121.7° | 120.0° |
| CAV | CAU | H4 | 119.2° | 119.9° |
| CAW | CAX | CAR | 121.1° | 120.0° |
| CAX | CAW | H5 | 119.7° | 120.0° |
| CAW | CAX | H6 | 119.5° | 120.0° |
| CAU | CAT | CAR | 118.4° | 120.0° |
| CAU | CAT | CAZ | 119.0° | 120.0° |
| CAT | CAU | H4 | 119.1° | 120.0° |
| CAX | CAR | CAT | 119.5° | 120.0° |
| CAX | CAR | SAA | 116.6° | 120.0° |
| CAR | CAX | H6 | 119.5° | 120.0° |
| CAR | CAT | CAZ | 122.6° | 120.0° |
| CAT | CAR | SAA | 123.9° | 120.0° |
| CAT | CAZ | H1 | 109.5° | 109.5° |
| CAT | CAZ | H2 | 109.5° | 109.5° |
| CAT | CAZ | H3 | 109.5° | 109.5° |
| CAR | SAA | OAC | 107.3° | 106.4° |
| CAR | SAA | OAD | 110.0° | 106.4° |
| CAR | SAA | NAB | 107.0° | 107.2° |
| OAC | SAA | OAD | 112.6° | 123.2° |
| OAC | SAA | NAB | 109.8° | 106.4° |
| OAD | SAA | NAB | 110.0° | 106.4° |
| SAA | NAB | CAE | 127.6° | 120.0° |
| SAA | NAB | H7 | 104.7° | 120.0° |
| NAB | CAE | CAF | 127.1° | 119.9° |
| NAB | CAE | CAJ | 115.2° | 120.0° |
| CAE | NAB | H7 | 104.8° | 120.0° |
| CAF | CAE | CAJ | 117.4° | 120.1° |
| CAE | CAF | CAG | 120.4° | 119.9° |
| CAE | CAF | H8 | 119.8° | 120.1° |
| CAE | CAJ | OAK | 115.5° | 119.9° |
| CAE | CAJ | CAI | 120.5° | 120.1° |
| CAJ | OAK | CAS | 119.6° | 117.0° |
| OAK | CAJ | CAI | 124.0° | 119.9° |
| OAK | CAS | H16 | 109.5° | 109.5° |
| OAK | CAS | H17 | 109.5° | 109.4° |
| OAK | CAS | H18 | 109.5° | 109.5° |
| CAF | CAG | NAL | 131.6° | 133.2° |
| CAF | CAG | CAH | 120.9° | 120.0° |
| CAG | CAF | H8 | 119.8° | 120.0° |
| CAJ | CAI | CAH | 119.1° | 119.9° |
| CAJ | CAI | H15 | 120.4° | 120.0° |
| NAL | CAG | CAH | 107.4° | 106.8° |
| CAG | NAL | CAP | 126.5° | 125.8° |
| CAG | NAL | CAM | 107.8° | 108.4° |
| CAG | CAH | CAI | 121.6° | 120.0° |
| CAG | CAH | NAN | 107.3° | 106.7° |
| CAP | NAL | CAM | 125.7° | 125.8° |
| NAL | CAP | H9 | 109.5° | 109.5° |
| NAL | CAP | H10 | 109.5° | 109.5° |
| NAL | CAP | H11 | 109.4° | 109.5° |
| CAI | CAH | NAN | 131.1° | 133.2° |
| CAH | CAI | H15 | 120.5° | 120.1° |
| NAL | CAM | NAN | 109.0° | 109.7° |
| NAL | CAM | OAO | 126.6° | 125.2° |
| CAH | NAN | CAM | 108.5° | 108.4° |
| CAH | NAN | CAQ | 126.4° | 125.8° |
| CAM | NAN | CAQ | 125.0° | 125.9° |
| NAN | CAM | OAO | 124.4° | 125.1° |
| NAN | CAQ | H12 | 109.5° | 109.4° |
| NAN | CAQ | H13 | 109.5° | 109.5° |
| NAN | CAQ | H14 | 109.5° | 109.5° |
| H1 | CAZ | H2 | 109.4° | 109.5° |
| H1 | CAZ | H3 | 109.5° | 109.5° |
| H2 | CAZ | H3 | 109.5° | 109.4° |
| H9 | CAP | H10 | 109.5° | 109.5° |
| H9 | CAP | H11 | 109.5° | 109.4° |
| H10 | CAP | H11 | 109.5° | 109.5° |
| H12 | CAQ | H13 | 109.4° | 109.5° |
| H12 | CAQ | H14 | 109.5° | 109.5° |
| H13 | CAQ | H14 | 109.5° | 109.5° |
| H16 | CAS | H17 | 109.5° | 109.4° |
| H16 | CAS | H18 | 109.5° | 109.5° |
| H17 | CAS | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | CAV | CAW | CAU | 179.3° | 180.0° |
| BR | CAV | CAW | CAX | 178.6° | 180.0° |
| BR | CAV | CAU | CAT | 179.2° | 180.0° |
| BR | CAV | CAU | H4 | 0.9° | 0.1° |
| BR | CAV | CAW | H5 | 1.4° | 0.0° |
| CAV | CAW | CAX | H5 | 180.0° | 180.0° |
| CAW | CAV | CAU | CAT | 0.1° | 0.0° |
| CAV | CAW | CAX | CAR | 0.4° | 0.0° |
| CAW | CAV | CAU | H4 | 179.9° | 179.9° |
| CAV | CAW | CAX | H6 | 179.6° | 180.0° |
| CAU | CAV | CAW | CAX | 0.7° | 0.0° |
| CAV | CAU | CAT | H4 | 180.0° | 179.9° |
| CAV | CAU | CAT | CAR | 0.7° | 0.0° |
| CAV | CAU | CAT | CAZ | 179.3° | 179.7° |
| CAU | CAV | CAW | H5 | 179.4° | 180.0° |
| CAW | CAX | CAR | H6 | 180.0° | 180.0° |
| CAW | CAX | CAR | CAT | 0.4° | 0.0° |
| CAW | CAX | CAR | SAA | 179.6° | 179.7° |
| CAU | CAT | CAR | CAX | 1.0° | 0.0° |
| CAU | CAT | CAR | CAZ | 180.0° | 179.7° |
| CAU | CAT | CAR | SAA | 179.9° | 179.7° |
| CAU | CAT | CAZ | H1 | 90.0° | 95.2° |
| CAU | CAT | CAZ | H2 | 150.0° | 24.8° |
| CAU | CAT | CAZ | H3 | 30.0° | 144.8° |
| CAX | CAR | CAT | SAA | 179.1° | 179.7° |
| CAX | CAR | CAT | CAZ | 179.0° | 179.7° |
| CAX | CAR | SAA | OAC | 133.4° | 2.2° |
| CAX | CAR | SAA | OAD | 10.7° | 130.8° |
| CAX | CAR | SAA | NAB | 108.9° | 115.6° |
| CAR | CAX | CAW | H5 | 179.6° | 180.0° |
| CAT | CAR | SAA | OAC | 47.5° | 178.2° |
| CAT | CAR | SAA | OAD | 170.2° | 48.9° |
| CAT | CAR | SAA | NAB | 70.3° | 64.7° |
| CAR | CAT | CAZ | H1 | 90.0° | 84.5° |
| CAR | CAT | CAZ | H2 | 30.0° | 155.5° |
| CAR | CAT | CAZ | H3 | 150.0° | 35.5° |
| CAR | CAT | CAU | H4 | 179.3° | 179.9° |
| CAT | CAR | CAX | H6 | 179.6° | 180.0° |
| CAZ | CAT | CAR | SAA | 0.1° | 0.0° |
| CAT | CAZ | H1 | H2 | 120.0° | 120.0° |
| CAT | CAZ | H1 | H3 | 120.0° | 120.0° |
| CAT | CAZ | H2 | H3 | 120.0° | 120.0° |
| CAZ | CAT | CAU | H4 | 0.7° | 0.4° |
| CAR | SAA | OAC | OAD | 121.2° | 123.0° |
| CAR | SAA | OAC | NAB | 115.9° | 114.0° |
| CAR | SAA | OAD | NAB | 117.6° | 114.1° |
| CAR | SAA | NAB | CAE | 74.0° | 60.0° |
| SAA | CAR | CAX | H6 | 0.4° | 0.3° |
| CAR | SAA | NAB | H7 | 48.4° | 120.0° |
| OAC | SAA | OAD | NAB | 122.8° | 122.9° |
| OAC | SAA | NAB | CAE | 169.9° | 53.5° |
| OAC | SAA | NAB | H7 | 67.7° | 126.5° |
| OAD | SAA | NAB | CAE | 45.5° | 173.6° |
| OAD | SAA | NAB | H7 | 167.9° | 6.4° |
| SAA | NAB | CAE | H7 | 122.4° | 180.0° |
| SAA | NAB | CAE | CAF | 48.0° | 35.5° |
| SAA | NAB | CAE | CAJ | 138.5° | 144.8° |
| NAB | CAE | CAF | CAJ | 173.4° | 179.7° |
| NAB | CAE | CAJ | OAK | 6.0° | 0.0° |
| NAB | CAE | CAF | CAG | 176.0° | 180.0° |
| NAB | CAE | CAJ | CAI | 176.5° | 179.7° |
| NAB | CAE | CAF | H8 | 4.0° | 0.0° |
| CAF | CAE | CAJ | OAK | 179.8° | 179.7° |
| CAE | CAF | CAG | H8 | 180.0° | 180.0° |
| CAF | CAE | CAJ | CAI | 2.3° | 0.5° |
| CAE | CAF | CAG | NAL | 178.8° | 180.0° |
| CAE | CAF | CAG | CAH | 2.0° | 0.0° |
| CAF | CAE | NAB | H7 | 170.4° | 144.5° |
| CAE | CAJ | OAK | CAI | 177.4° | 179.7° |
| CAE | CAJ | OAK | CAS | 167.4° | 180.0° |
| CAJ | CAE | CAF | CAG | 2.6° | 0.3° |
| CAE | CAJ | CAI | CAH | 1.2° | 0.6° |
| CAJ | CAE | NAB | H7 | 16.1° | 35.3° |
| CAJ | CAE | CAF | H8 | 177.3° | 179.8° |
| CAE | CAJ | CAI | H15 | 178.8° | 179.7° |
| OAK | CAJ | CAI | CAH | 178.6° | 179.7° |
| OAK | CAJ | CAI | H15 | 1.5° | 0.0° |
| CAJ | OAK | CAS | H16 | 180.0° | 180.0° |
| CAJ | OAK | CAS | H17 | 60.0° | 60.0° |
| CAJ | OAK | CAS | H18 | 60.0° | 60.0° |
| CAS | OAK | CAJ | CAI | 15.2° | 0.3° |
| OAK | CAS | H16 | H17 | 120.0° | 120.0° |
| OAK | CAS | H16 | H18 | 120.0° | 120.0° |
| OAK | CAS | H17 | H18 | 120.0° | 120.0° |
| CAF | CAG | NAL | CAH | 177.1° | 180.0° |
| CAF | CAG | NAL | CAP | 3.3° | 0.0° |
| CAF | CAG | CAH | CAI | 0.8° | 0.0° |
| CAF | CAG | NAL | CAM | 176.2° | 179.9° |
| CAF | CAG | CAH | NAN | 177.8° | 179.9° |
| CAJ | CAI | CAH | CAG | 0.5° | 0.3° |
| CAJ | CAI | CAH | H15 | 180.0° | 179.7° |
| CAJ | CAI | CAH | NAN | 177.7° | 179.8° |
| CAG | NAL | CAP | CAM | 179.4° | 180.0° |
| NAL | CAG | CAH | CAI | 178.3° | 180.0° |
| NAL | CAG | CAH | NAN | 0.3° | 0.0° |
| CAG | NAL | CAM | NAN | 1.8° | 0.0° |
| CAG | NAL | CAM | OAO | 177.0° | 180.0° |
| NAL | CAG | CAF | H8 | 1.2° | 0.0° |
| CAG | NAL | CAP | H9 | 180.0° | 90.0° |
| CAG | NAL | CAP | H10 | 60.0° | 150.0° |
| CAG | NAL | CAP | H11 | 60.0° | 30.0° |
| CAH | CAG | NAL | CAP | 179.6° | 180.0° |
| CAG | CAH | CAI | NAN | 178.2° | 179.9° |
| CAH | CAG | NAL | CAM | 0.9° | 0.1° |
| CAG | CAH | NAN | CAM | 1.4° | 0.0° |
| CAG | CAH | NAN | CAQ | 177.0° | 179.9° |
| CAH | CAG | CAF | H8 | 178.0° | 180.0° |
| CAG | CAH | CAI | H15 | 179.6° | 180.0° |
| CAP | NAL | CAM | NAN | 178.7° | 180.0° |
| CAP | NAL | CAM | OAO | 2.5° | 0.1° |
| NAL | CAP | H9 | H10 | 120.0° | 120.1° |
| NAL | CAP | H9 | H11 | 120.0° | 120.0° |
| NAL | CAP | H10 | H11 | 120.0° | 120.0° |
| CAI | CAH | NAN | CAM | 177.0° | 179.9° |
| CAI | CAH | NAN | CAQ | 1.4° | 0.0° |
| NAL | CAM | NAN | CAH | 2.0° | 0.0° |
| NAL | CAM | NAN | OAO | 178.8° | 179.9° |
| NAL | CAM | NAN | CAQ | 177.7° | 180.0° |
| CAM | NAL | CAP | H9 | 0.6° | 90.1° |
| CAM | NAL | CAP | H10 | 119.4° | 30.0° |
| CAM | NAL | CAP | H11 | 120.6° | 150.0° |
| CAH | NAN | CAM | CAQ | 175.7° | 180.0° |
| CAH | NAN | CAM | OAO | 176.8° | 179.9° |
| CAH | NAN | CAQ | H12 | 180.0° | 180.0° |
| CAH | NAN | CAQ | H13 | 60.0° | 60.0° |
| CAH | NAN | CAQ | H14 | 60.0° | 60.0° |
| NAN | CAH | CAI | H15 | 2.2° | 0.1° |
| CAM | NAN | CAQ | H12 | 5.1° | 0.0° |
| CAM | NAN | CAQ | H13 | 125.0° | 120.0° |
| CAM | NAN | CAQ | H14 | 115.0° | 120.0° |
| CAQ | NAN | CAM | OAO | 1.1° | 0.1° |
| NAN | CAQ | H12 | H13 | 120.0° | 120.0° |
| NAN | CAQ | H12 | H14 | 120.0° | 120.0° |
| NAN | CAQ | H13 | H14 | 120.0° | 120.0° |
| H1 | CAZ | H2 | H3 | 120.0° | 120.0° |
| H5 | CAW | CAX | H6 | 0.4° | 0.0° |
| H9 | CAP | H10 | H11 | 120.0° | 120.0° |
| H12 | CAQ | H13 | H14 | 120.0° | 120.0° |
| H16 | CAS | H17 | H18 | 120.0° | 120.0° |
