5XT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAR | sing | 1.36Å | 1.23Å | |
| OAD | CAW | sing | 1.36Å | 1.20Å | |
| CAR | CAW | sing | 1.39Å | 1.37Å | Aromatic |
| CAR | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAW | CAG | doub | 1.39Å | 1.40Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAS | sing | 1.39Å | 1.40Å | Aromatic |
| CAF | CAS | doub | 1.39Å | 1.38Å | Aromatic |
| CAS | NAQ | sing | 1.40Å | 1.45Å | |
| NAQ | SAX | sing | 1.66Å | 1.65Å | |
| OAB | SAX | doub | 1.42Å | 1.51Å | |
| SAX | CAV | sing | 1.76Å | 1.82Å | |
| SAX | OAC | doub | 1.42Å | 1.52Å | |
| CAP | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAV | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAN | CAU | doub | 1.39Å | 1.40Å | Aromatic |
| CAO | CAM | doub | 1.38Å | 1.42Å | Aromatic |
| CAU | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAU | CAT | sing | 1.48Å | 1.53Å | |
| CAT | CAL | doub | 1.39Å | 1.38Å | Aromatic |
| CAT | CAK | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAH | sing | 1.38Å | 1.38Å | Aromatic |
| CAG | H1 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| NAQ | H6 | sing | 0.97Å | 1.00Å | |
| CAP | H7 | sing | 1.08Å | 1.08Å | |
| CAN | H8 | sing | 1.08Å | 1.08Å | |
| CAO | H9 | sing | 1.08Å | 1.08Å | |
| CAM | H10 | sing | 1.08Å | 1.08Å | |
| CAK | H11 | sing | 1.08Å | 1.08Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAL | H15 | sing | 1.08Å | 1.08Å | |
| OAD | H2 | sing | 0.97Å | 0.95Å | |
| OAA | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAR | CAW | 122.9° | 120.0° |
| OAA | CAR | CAE | 119.5° | 120.0° |
| CAR | OAA | H16 | 109.5° | 114.0° |
| OAD | CAW | CAR | 121.0° | 120.1° |
| OAD | CAW | CAG | 116.5° | 120.0° |
| CAW | OAD | H2 | 109.5° | 114.1° |
| CAW | CAR | CAE | 117.6° | 120.1° |
| CAR | CAW | CAG | 122.5° | 119.9° |
| CAR | CAE | CAF | 121.2° | 120.0° |
| CAR | CAE | H3 | 119.4° | 120.0° |
| CAW | CAG | CAS | 119.0° | 119.9° |
| CAW | CAG | H1 | 120.5° | 120.0° |
| CAE | CAF | CAS | 120.2° | 120.1° |
| CAF | CAE | H3 | 119.4° | 120.0° |
| CAE | CAF | H5 | 119.9° | 120.0° |
| CAG | CAS | CAF | 119.5° | 120.0° |
| CAG | CAS | NAQ | 120.7° | 120.0° |
| CAS | CAG | H1 | 120.5° | 120.1° |
| CAF | CAS | NAQ | 119.8° | 120.0° |
| CAS | CAF | H5 | 119.9° | 120.0° |
| CAS | NAQ | SAX | 123.2° | 120.0° |
| CAS | NAQ | H6 | 105.9° | 120.0° |
| NAQ | SAX | OAB | 112.0° | 106.4° |
| NAQ | SAX | CAV | 107.6° | 107.2° |
| NAQ | SAX | OAC | 109.3° | 106.4° |
| SAX | NAQ | H6 | 105.9° | 120.0° |
| OAB | SAX | CAV | 109.9° | 106.4° |
| OAB | SAX | OAC | 108.8° | 123.2° |
| CAV | SAX | OAC | 109.3° | 106.4° |
| SAX | CAV | CAP | 118.1° | 119.9° |
| SAX | CAV | CAO | 121.7° | 119.9° |
| CAV | CAP | CAN | 119.9° | 120.1° |
| CAP | CAV | CAO | 120.1° | 120.2° |
| CAV | CAP | H7 | 120.0° | 120.0° |
| CAP | CAN | CAU | 120.6° | 119.9° |
| CAN | CAP | H7 | 120.0° | 119.9° |
| CAP | CAN | H8 | 119.7° | 120.1° |
| CAV | CAO | CAM | 119.7° | 120.1° |
| CAV | CAO | H9 | 120.1° | 119.9° |
| CAN | CAU | CAM | 119.7° | 119.7° |
| CAN | CAU | CAT | 118.1° | 120.2° |
| CAU | CAN | H8 | 119.7° | 120.0° |
| CAO | CAM | CAU | 119.9° | 119.9° |
| CAM | CAO | H9 | 120.1° | 120.0° |
| CAO | CAM | H10 | 120.1° | 120.1° |
| CAM | CAU | CAT | 122.1° | 120.1° |
| CAU | CAM | H10 | 120.1° | 120.0° |
| CAU | CAT | CAL | 121.7° | 120.2° |
| CAU | CAT | CAK | 119.2° | 120.1° |
| CAL | CAT | CAK | 119.1° | 119.7° |
| CAT | CAL | CAJ | 119.2° | 119.9° |
| CAT | CAL | H15 | 120.4° | 120.0° |
| CAT | CAK | CAI | 121.8° | 119.9° |
| CAT | CAK | H11 | 119.1° | 120.1° |
| CAL | CAJ | CAH | 121.6° | 120.1° |
| CAL | CAJ | H14 | 119.2° | 119.9° |
| CAJ | CAL | H15 | 120.4° | 120.1° |
| CAK | CAI | CAH | 119.1° | 120.1° |
| CAI | CAK | H11 | 119.1° | 120.0° |
| CAK | CAI | H12 | 120.4° | 120.0° |
| CAJ | CAH | CAI | 119.2° | 120.2° |
| CAJ | CAH | H13 | 120.4° | 119.9° |
| CAH | CAJ | H14 | 119.2° | 119.9° |
| CAH | CAI | H12 | 120.4° | 119.9° |
| CAI | CAH | H13 | 120.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAR | CAW | OAD | 0.3° | 0.0° |
| OAA | CAR | CAW | CAE | 179.8° | 179.9° |
| OAA | CAR | CAW | CAG | 179.8° | 180.0° |
| OAA | CAR | CAE | CAF | 179.5° | 180.0° |
| OAA | CAR | CAE | H3 | 0.5° | 0.0° |
| OAD | CAW | CAR | CAG | 179.5° | 180.0° |
| OAD | CAW | CAR | CAE | 179.9° | 179.9° |
| OAD | CAW | CAG | CAS | 179.8° | 180.0° |
| OAD | CAW | CAG | H1 | 0.1° | 0.3° |
| CAW | CAR | CAE | CAF | 0.7° | 0.1° |
| CAR | CAW | CAG | CAS | 0.3° | 0.0° |
| CAR | CAW | CAG | H1 | 179.7° | 179.7° |
| CAW | CAR | CAE | H3 | 179.3° | 180.0° |
| CAR | CAW | OAD | H2 | 180.0° | 90.0° |
| CAW | CAR | OAA | H16 | 180.0° | 90.0° |
| CAE | CAR | CAW | CAG | 0.3° | 0.1° |
| CAR | CAE | CAF | H3 | 180.0° | 179.9° |
| CAR | CAE | CAF | CAS | 1.0° | 0.1° |
| CAR | CAE | CAF | H5 | 179.0° | 179.9° |
| CAE | CAR | OAA | H16 | 0.2° | 90.0° |
| CAW | CAG | CAS | H1 | 180.0° | 179.7° |
| CAW | CAG | CAS | CAF | 0.6° | 0.0° |
| CAW | CAG | CAS | NAQ | 179.8° | 179.7° |
| CAG | CAW | OAD | H2 | 0.5° | 90.0° |
| CAE | CAF | CAS | CAG | 1.0° | 0.0° |
| CAE | CAF | CAS | H5 | 180.0° | 180.0° |
| CAE | CAF | CAS | NAQ | 179.9° | 179.7° |
| CAG | CAS | CAF | NAQ | 179.2° | 179.7° |
| CAG | CAS | NAQ | SAX | 117.6° | 133.8° |
| CAG | CAS | CAF | H5 | 179.0° | 180.0° |
| CAG | CAS | NAQ | H6 | 120.5° | 46.2° |
| CAF | CAS | NAQ | SAX | 63.2° | 46.5° |
| CAF | CAS | CAG | H1 | 179.4° | 179.7° |
| CAS | CAF | CAE | H3 | 179.0° | 180.0° |
| CAF | CAS | NAQ | H6 | 58.7° | 133.5° |
| CAS | NAQ | SAX | H6 | 121.9° | 180.0° |
| CAS | NAQ | SAX | OAB | 18.3° | 51.8° |
| CAS | NAQ | SAX | CAV | 102.5° | 61.6° |
| CAS | NAQ | SAX | OAC | 138.9° | 175.2° |
| NAQ | CAS | CAG | H1 | 0.2° | 0.0° |
| NAQ | CAS | CAF | H5 | 0.1° | 0.3° |
| NAQ | SAX | OAB | CAV | 119.5° | 114.0° |
| NAQ | SAX | OAB | OAC | 120.9° | 123.0° |
| NAQ | SAX | CAV | OAC | 118.5° | 113.6° |
| NAQ | SAX | CAV | CAP | 51.5° | 84.6° |
| NAQ | SAX | CAV | CAO | 128.3° | 95.2° |
| OAB | SAX | CAV | OAC | 119.3° | 132.9° |
| OAB | SAX | CAV | CAP | 173.7° | 161.9° |
| OAB | SAX | CAV | CAO | 6.1° | 18.3° |
| OAB | SAX | NAQ | H6 | 103.6° | 128.2° |
| SAX | CAV | CAP | CAO | 179.8° | 179.7° |
| SAX | CAV | CAP | CAN | 179.8° | 180.0° |
| SAX | CAV | CAO | CAM | 180.0° | 180.0° |
| CAV | SAX | NAQ | H6 | 135.6° | 118.3° |
| SAX | CAV | CAP | H7 | 0.2° | 0.1° |
| SAX | CAV | CAO | H9 | 0.1° | 0.1° |
| OAC | SAX | CAV | CAP | 67.0° | 29.0° |
| OAC | SAX | CAV | CAO | 113.1° | 151.3° |
| OAC | SAX | NAQ | H6 | 17.1° | 4.8° |
| CAV | CAP | CAN | H7 | 180.0° | 179.9° |
| CAV | CAP | CAN | CAU | 0.1° | 0.0° |
| CAP | CAV | CAO | CAM | 0.2° | 0.2° |
| CAV | CAP | CAN | H8 | 179.9° | 180.0° |
| CAP | CAV | CAO | H9 | 179.8° | 179.7° |
| CAN | CAP | CAV | CAO | 0.0° | 0.2° |
| CAP | CAN | CAU | H8 | 180.0° | 180.0° |
| CAP | CAN | CAU | CAM | 0.4° | 0.3° |
| CAP | CAN | CAU | CAT | 179.3° | 180.0° |
| CAV | CAO | CAM | H9 | 180.0° | 179.9° |
| CAV | CAO | CAM | CAU | 0.5° | 0.0° |
| CAO | CAV | CAP | H7 | 180.0° | 179.8° |
| CAV | CAO | CAM | H10 | 179.5° | 179.9° |
| CAN | CAU | CAM | CAO | 0.6° | 0.3° |
| CAN | CAU | CAM | CAT | 178.8° | 179.7° |
| CAN | CAU | CAT | CAL | 162.1° | NaN° |
| CAN | CAU | CAT | CAK | 18.5° | 0.3° |
| CAU | CAN | CAP | H7 | 179.9° | 179.9° |
| CAN | CAU | CAM | H10 | 179.4° | 179.7° |
| CAO | CAM | CAU | H10 | 180.0° | 180.0° |
| CAO | CAM | CAU | CAT | 179.4° | 180.0° |
| CAM | CAU | CAT | CAL | 19.0° | 0.3° |
| CAM | CAU | CAT | CAK | 160.4° | 179.5° |
| CAM | CAU | CAN | H8 | 179.6° | 179.8° |
| CAU | CAM | CAO | H9 | 179.5° | 179.9° |
| CAU | CAT | CAL | CAK | 179.4° | 179.7° |
| CAU | CAT | CAL | CAJ | 179.7° | 179.7° |
| CAU | CAT | CAK | CAI | 179.1° | 180.0° |
| CAT | CAU | CAN | H8 | 0.7° | 0.0° |
| CAT | CAU | CAM | H10 | 0.6° | 0.0° |
| CAU | CAT | CAK | H11 | 0.9° | 0.0° |
| CAU | CAT | CAL | H15 | 0.4° | 0.1° |
| CAT | CAL | CAJ | H15 | 180.0° | 179.8° |
| CAL | CAT | CAK | CAI | 0.3° | 0.3° |
| CAT | CAL | CAJ | CAH | 0.5° | 0.6° |
| CAL | CAT | CAK | H11 | 179.7° | 179.8° |
| CAT | CAL | CAJ | H14 | 179.5° | 179.7° |
| CAK | CAT | CAL | CAJ | 0.3° | 0.5° |
| CAT | CAK | CAI | H11 | 180.0° | 179.9° |
| CAT | CAK | CAI | CAH | 0.7° | 0.1° |
| CAT | CAK | CAI | H12 | 179.3° | 180.0° |
| CAK | CAT | CAL | H15 | 179.7° | 179.6° |
| CAL | CAJ | CAH | H14 | 180.0° | 179.7° |
| CAL | CAJ | CAH | CAI | 0.2° | 0.3° |
| CAL | CAJ | CAH | H13 | 179.8° | 179.8° |
| CAK | CAI | CAH | CAJ | 0.4° | 0.1° |
| CAK | CAI | CAH | H12 | 180.0° | 180.0° |
| CAK | CAI | CAH | H13 | 179.6° | 180.0° |
| CAJ | CAH | CAI | H13 | 180.0° | 179.9° |
| CAJ | CAH | CAI | H12 | 179.6° | 180.0° |
| CAH | CAJ | CAL | H15 | 179.5° | 179.6° |
| CAH | CAI | CAK | H11 | 179.3° | 180.0° |
| CAI | CAH | CAJ | H14 | 179.8° | 180.0° |
| H3 | CAE | CAF | H5 | 1.0° | 0.0° |
| H7 | CAP | CAN | H8 | 0.1° | 0.0° |
| H9 | CAO | CAM | H10 | 0.5° | 0.0° |
| H11 | CAK | CAI | H12 | 0.7° | 0.1° |
| H12 | CAI | CAH | H13 | 0.4° | 0.1° |
| H13 | CAH | CAJ | H14 | 0.1° | 0.1° |
| H14 | CAJ | CAL | H15 | 0.5° | 0.1° |
