5XD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAN | sing | 1.53Å | 1.54Å | |
| OAE | CAU | doub | 1.22Å | 1.24Å | |
| CAD | NAY | sing | 1.46Å | 1.51Å | |
| CAN | CAQ | sing | 1.51Å | 1.44Å | |
| CAU | NAY | sing | 1.35Å | 1.35Å | |
| CAU | NAX | sing | 1.35Å | 1.35Å | |
| NAY | CAW | sing | 1.40Å | 1.39Å | |
| CAQ | CAI | doub | 1.38Å | 1.37Å | Aromatic |
| CAQ | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | NAX | sing | 1.46Å | 1.51Å | |
| NAX | CAV | sing | 1.39Å | 1.36Å | |
| CAI | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAV | doub | 1.40Å | 1.35Å | Aromatic |
| CAW | CAM | sing | 1.39Å | 1.35Å | Aromatic |
| CAH | CAJ | doub | 1.38Å | 1.38Å | Aromatic |
| CAV | CAL | sing | 1.39Å | 1.38Å | Aromatic |
| CAM | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAR | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAS | doub | 1.39Å | 1.42Å | Aromatic |
| CAJ | CAR | sing | 1.38Å | 1.37Å | Aromatic |
| CAB | OAP | sing | 1.43Å | 1.42Å | |
| CAR | SAZ | sing | 1.76Å | 1.80Å | |
| CAT | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| CAT | OAP | sing | 1.36Å | 1.36Å | |
| CAS | NAO | sing | 1.40Å | 1.40Å | |
| OAG | SAZ | doub | 1.42Å | 1.45Å | |
| SAZ | NAO | sing | 1.66Å | 1.65Å | |
| SAZ | OAF | doub | 1.42Å | 1.55Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAN | H4 | sing | 1.09Å | 1.10Å | |
| CAN | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| CAK | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAJ | H9 | sing | 1.08Å | 1.08Å | |
| NAO | H10 | sing | 0.97Å | 1.00Å | |
| CAL | H11 | sing | 1.08Å | 1.08Å | |
| CAC | H12 | sing | 1.09Å | 1.10Å | |
| CAC | H13 | sing | 1.09Å | 1.10Å | |
| CAC | H14 | sing | 1.09Å | 1.10Å | |
| CAD | H15 | sing | 1.09Å | 1.10Å | |
| CAD | H16 | sing | 1.09Å | 1.10Å | |
| CAD | H17 | sing | 1.09Å | 1.10Å | |
| CAM | H18 | sing | 1.08Å | 1.08Å | |
| CAB | H19 | sing | 1.09Å | 1.10Å | |
| CAB | H20 | sing | 1.09Å | 1.10Å | |
| CAB | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAN | CAQ | 113.6° | 109.5° |
| CAN | CAA | H1 | 109.5° | 109.5° |
| CAN | CAA | H2 | 109.5° | 109.5° |
| CAN | CAA | H3 | 109.5° | 109.5° |
| CAA | CAN | H4 | 108.4° | 109.5° |
| CAA | CAN | H5 | 108.4° | 109.5° |
| OAE | CAU | NAY | 129.9° | 125.2° |
| OAE | CAU | NAX | 120.8° | 125.1° |
| CAD | NAY | CAU | 120.5° | 125.8° |
| CAD | NAY | CAW | 131.5° | 125.8° |
| NAY | CAD | H15 | 109.5° | 109.5° |
| NAY | CAD | H16 | 109.5° | 109.5° |
| NAY | CAD | H17 | 109.5° | 109.4° |
| CAN | CAQ | CAI | 120.8° | 120.0° |
| CAN | CAQ | CAH | 116.0° | 120.0° |
| CAQ | CAN | H4 | 108.5° | 109.4° |
| CAQ | CAN | H5 | 108.4° | 109.5° |
| NAY | CAU | NAX | 109.3° | 109.7° |
| CAU | NAY | CAW | 107.8° | 108.3° |
| CAU | NAX | CAC | 125.0° | 125.9° |
| CAU | NAX | CAV | 107.3° | 108.4° |
| NAY | CAW | CAV | 106.4° | 106.8° |
| NAY | CAW | CAM | 131.0° | 133.2° |
| CAI | CAQ | CAH | 123.0° | 120.0° |
| CAQ | CAI | CAK | 118.4° | 120.0° |
| CAQ | CAI | H6 | 120.8° | 120.0° |
| CAQ | CAH | CAJ | 118.8° | 120.0° |
| CAQ | CAH | H8 | 120.6° | 120.0° |
| CAC | NAX | CAV | 127.7° | 125.8° |
| NAX | CAC | H12 | 109.5° | 109.4° |
| NAX | CAC | H13 | 109.5° | 109.4° |
| NAX | CAC | H14 | 109.4° | 109.5° |
| NAX | CAV | CAW | 109.2° | 106.8° |
| NAX | CAV | CAL | 131.3° | 133.2° |
| CAI | CAK | CAR | 118.3° | 120.0° |
| CAK | CAI | H6 | 120.8° | 120.0° |
| CAI | CAK | H7 | 120.8° | 120.0° |
| CAV | CAW | CAM | 122.4° | 120.0° |
| CAW | CAV | CAL | 119.5° | 120.0° |
| CAW | CAM | CAT | 119.9° | 119.9° |
| CAW | CAM | H18 | 120.0° | 120.1° |
| CAH | CAJ | CAR | 118.7° | 120.0° |
| CAJ | CAH | H8 | 120.6° | 120.0° |
| CAH | CAJ | H9 | 120.7° | 120.0° |
| CAV | CAL | CAS | 119.8° | 119.9° |
| CAV | CAL | H11 | 120.1° | 120.0° |
| CAM | CAT | CAS | 119.5° | 120.1° |
| CAM | CAT | OAP | 122.4° | 119.9° |
| CAT | CAM | H18 | 120.0° | 120.0° |
| CAK | CAR | CAJ | 122.7° | 120.0° |
| CAK | CAR | SAZ | 118.8° | 120.0° |
| CAR | CAK | H7 | 120.9° | 120.0° |
| CAL | CAS | CAT | 118.9° | 120.1° |
| CAL | CAS | NAO | 128.8° | 120.0° |
| CAS | CAL | H11 | 120.1° | 120.1° |
| CAJ | CAR | SAZ | 118.5° | 120.0° |
| CAR | CAJ | H9 | 120.7° | 120.0° |
| CAB | OAP | CAT | 115.1° | 117.0° |
| OAP | CAB | H19 | 109.5° | 109.5° |
| OAP | CAB | H20 | 109.5° | 109.5° |
| OAP | CAB | H21 | 109.5° | 109.4° |
| CAR | SAZ | OAG | 107.1° | 106.4° |
| CAR | SAZ | NAO | 106.4° | 107.2° |
| CAR | SAZ | OAF | 105.9° | 106.4° |
| CAS | CAT | OAP | 118.1° | 120.0° |
| CAT | CAS | NAO | 112.2° | 120.0° |
| CAS | NAO | SAZ | 122.3° | 120.0° |
| CAS | NAO | H10 | 106.2° | 120.0° |
| OAG | SAZ | NAO | 116.4° | 106.4° |
| OAG | SAZ | OAF | 113.7° | 123.2° |
| NAO | SAZ | OAF | 106.7° | 106.4° |
| SAZ | NAO | H10 | 106.2° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H4 | CAN | H5 | 109.5° | 109.5° |
| H12 | CAC | H13 | 109.5° | 109.5° |
| H12 | CAC | H14 | 109.5° | 109.5° |
| H13 | CAC | H14 | 109.5° | 109.5° |
| H15 | CAD | H16 | 109.4° | 109.5° |
| H15 | CAD | H17 | 109.5° | 109.5° |
| H16 | CAD | H17 | 109.5° | 109.4° |
| H19 | CAB | H20 | 109.5° | 109.5° |
| H19 | CAB | H21 | 109.4° | 109.5° |
| H20 | CAB | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAN | CAQ | H4 | 120.6° | 120.0° |
| CAA | CAN | CAQ | H5 | 120.6° | 120.0° |
| CAA | CAN | CAQ | CAI | 110.3° | 90.0° |
| CAA | CAN | CAQ | CAH | 74.8° | 90.3° |
| CAN | CAA | H1 | H2 | 120.0° | 120.0° |
| CAN | CAA | H1 | H3 | 120.0° | 120.0° |
| CAN | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAN | H4 | H5 | 118.1° | 120.0° |
| OAE | CAU | NAY | CAD | 0.3° | 0.1° |
| OAE | CAU | NAY | NAX | 177.3° | 180.0° |
| OAE | CAU | NAY | CAW | 175.4° | 180.0° |
| OAE | CAU | NAX | CAC | 4.5° | 0.0° |
| OAE | CAU | NAX | CAV | 177.7° | 180.0° |
| CAD | NAY | CAU | CAW | 175.1° | 179.9° |
| CAD | NAY | CAU | NAX | 176.9° | 180.0° |
| CAD | NAY | CAW | CAV | 177.5° | 179.9° |
| CAD | NAY | CAW | CAM | 7.5° | 0.1° |
| NAY | CAD | H15 | H16 | 120.0° | 120.1° |
| NAY | CAD | H15 | H17 | 120.0° | 120.0° |
| NAY | CAD | H16 | H17 | 120.0° | 119.9° |
| CAN | CAQ | CAI | CAH | 174.6° | 179.7° |
| CAN | CAQ | CAI | CAK | 177.3° | 180.0° |
| CAN | CAQ | CAH | CAJ | 179.1° | 180.0° |
| CAQ | CAN | CAA | H1 | 180.0° | 180.0° |
| CAQ | CAN | CAA | H2 | 60.0° | 60.0° |
| CAQ | CAN | CAA | H3 | 60.0° | 60.0° |
| CAQ | CAN | H4 | H5 | 118.1° | 120.0° |
| CAN | CAQ | CAI | H6 | 2.7° | 0.0° |
| CAN | CAQ | CAH | H8 | 0.9° | 0.0° |
| NAY | CAU | NAX | CAC | 178.0° | 180.0° |
| NAY | CAU | NAX | CAV | 0.2° | 0.1° |
| CAU | NAY | CAW | CAV | 3.1° | 0.0° |
| CAU | NAY | CAW | CAM | 178.1° | 180.0° |
| CAU | NAY | CAD | H15 | 180.0° | 0.1° |
| CAU | NAY | CAD | H16 | 60.0° | 119.9° |
| CAU | NAY | CAD | H17 | 60.0° | 120.1° |
| NAX | CAU | NAY | CAW | 1.8° | 0.1° |
| CAU | NAX | CAC | CAV | 177.4° | 180.0° |
| CAU | NAX | CAV | CAW | 2.1° | 0.0° |
| CAU | NAX | CAV | CAL | 178.7° | 179.9° |
| CAU | NAX | CAC | H12 | 180.0° | 90.0° |
| CAU | NAX | CAC | H13 | 60.0° | 30.0° |
| CAU | NAX | CAC | H14 | 60.0° | 150.0° |
| NAY | CAW | CAV | NAX | 3.2° | 0.0° |
| NAY | CAW | CAV | CAM | 175.6° | 180.0° |
| NAY | CAW | CAV | CAL | 177.5° | 179.9° |
| NAY | CAW | CAM | CAT | 175.0° | 179.8° |
| CAW | NAY | CAD | H15 | 6.2° | 180.0° |
| CAW | NAY | CAD | H16 | 113.8° | 60.0° |
| CAW | NAY | CAD | H17 | 126.2° | 60.0° |
| NAY | CAW | CAM | H18 | 5.0° | 0.0° |
| CAQ | CAI | CAK | H6 | 180.0° | 180.0° |
| CAI | CAQ | CAH | CAJ | 4.3° | 0.3° |
| CAQ | CAI | CAK | CAR | 0.5° | 0.1° |
| CAI | CAQ | CAN | H4 | 129.1° | 29.9° |
| CAI | CAQ | CAN | H5 | 10.3° | 150.0° |
| CAQ | CAI | CAK | H7 | 179.5° | 180.0° |
| CAI | CAQ | CAH | H8 | 175.7° | 179.7° |
| CAH | CAQ | CAI | CAK | 2.7° | 0.3° |
| CAQ | CAH | CAJ | H8 | 180.0° | 180.0° |
| CAQ | CAH | CAJ | CAR | 2.6° | 0.0° |
| CAH | CAQ | CAN | H4 | 45.9° | 149.7° |
| CAH | CAQ | CAN | H5 | 164.6° | 29.7° |
| CAH | CAQ | CAI | H6 | 177.3° | 179.7° |
| CAQ | CAH | CAJ | H9 | 177.4° | 180.0° |
| CAC | NAX | CAV | CAW | 179.9° | 180.0° |
| CAC | NAX | CAV | CAL | 0.9° | 0.1° |
| NAX | CAC | H12 | H13 | 120.0° | 119.9° |
| NAX | CAC | H12 | H14 | 120.0° | 120.0° |
| NAX | CAC | H13 | H14 | 120.0° | 120.0° |
| NAX | CAV | CAW | CAL | 179.3° | 179.9° |
| NAX | CAV | CAW | CAM | 178.8° | 180.0° |
| NAX | CAV | CAL | CAS | 179.1° | 179.9° |
| NAX | CAV | CAL | H11 | 0.9° | 0.0° |
| CAV | NAX | CAC | H12 | 2.6° | 90.0° |
| CAV | NAX | CAC | H13 | 117.4° | 150.0° |
| CAV | NAX | CAC | H14 | 122.6° | 30.0° |
| CAI | CAK | CAR | H7 | 180.0° | 180.0° |
| CAI | CAK | CAR | CAJ | 2.1° | 0.2° |
| CAI | CAK | CAR | SAZ | 178.6° | 180.0° |
| CAV | CAW | CAM | CAT | 0.6° | 0.2° |
| CAW | CAV | CAL | CAS | 1.8° | 0.0° |
| CAW | CAV | CAL | H11 | 178.2° | 179.9° |
| CAV | CAW | CAM | H18 | 179.4° | 180.0° |
| CAM | CAW | CAV | CAL | 1.9° | 0.1° |
| CAW | CAM | CAT | H18 | 180.0° | 179.8° |
| CAW | CAM | CAT | CAS | 0.9° | 0.4° |
| CAW | CAM | CAT | OAP | 178.9° | 180.0° |
| CAH | CAJ | CAR | CAK | 0.5° | 0.3° |
| CAH | CAJ | CAR | H9 | 180.0° | 180.0° |
| CAH | CAJ | CAR | SAZ | 179.8° | 180.0° |
| CAV | CAL | CAS | H11 | 180.0° | 180.0° |
| CAV | CAL | CAS | CAT | 0.4° | 0.3° |
| CAV | CAL | CAS | NAO | 176.6° | 180.0° |
| CAM | CAT | CAS | CAL | 1.0° | 0.5° |
| CAM | CAT | OAP | CAB | 29.9° | 0.1° |
| CAM | CAT | CAS | OAP | 178.1° | 179.6° |
| CAM | CAT | CAS | NAO | 175.9° | 179.8° |
| CAK | CAR | CAJ | SAZ | 179.3° | 179.7° |
| CAK | CAR | SAZ | OAG | 25.2° | 23.6° |
| CAK | CAR | SAZ | NAO | 150.3° | 90.0° |
| CAK | CAR | SAZ | OAF | 96.4° | 156.4° |
| CAR | CAK | CAI | H6 | 179.5° | 180.0° |
| CAK | CAR | CAJ | H9 | 179.4° | 179.7° |
| CAL | CAS | CAT | NAO | 176.9° | 179.7° |
| CAL | CAS | CAT | OAP | 179.0° | 179.9° |
| CAL | CAS | NAO | SAZ | 41.4° | 35.6° |
| CAL | CAS | NAO | H10 | 80.4° | 144.5° |
| CAJ | CAR | SAZ | OAG | 155.5° | 156.7° |
| CAJ | CAR | SAZ | NAO | 30.4° | 89.7° |
| CAJ | CAR | SAZ | OAF | 82.9° | 23.8° |
| CAJ | CAR | CAK | H7 | 177.9° | 179.7° |
| CAR | CAJ | CAH | H8 | 177.4° | 180.0° |
| CAB | OAP | CAT | CAS | 152.1° | 179.5° |
| OAP | CAB | H19 | H20 | 120.0° | 120.0° |
| OAP | CAB | H19 | H21 | 120.0° | 120.0° |
| OAP | CAB | H20 | H21 | 120.0° | 120.0° |
| CAR | SAZ | NAO | CAS | 72.8° | 60.4° |
| CAR | SAZ | OAG | NAO | 118.9° | 114.1° |
| CAR | SAZ | OAG | OAF | 116.6° | 122.9° |
| CAR | SAZ | NAO | OAF | 112.7° | 113.6° |
| SAZ | CAR | CAK | H7 | 1.4° | 0.0° |
| SAZ | CAR | CAJ | H9 | 0.2° | 0.0° |
| CAR | SAZ | NAO | H10 | 165.5° | 119.5° |
| CAT | CAS | NAO | SAZ | 142.2° | 144.7° |
| CAT | CAS | NAO | H10 | 96.1° | 35.2° |
| CAT | CAS | CAL | H11 | 179.7° | 179.8° |
| CAS | CAT | CAM | H18 | 179.1° | 179.7° |
| OAP | CAT | CAS | NAO | 2.2° | 0.2° |
| OAP | CAT | CAM | H18 | 1.1° | 0.1° |
| CAT | OAP | CAB | H19 | 180.0° | 179.9° |
| CAT | OAP | CAB | H20 | 60.0° | 60.0° |
| CAT | OAP | CAB | H21 | 60.0° | 60.0° |
| CAS | NAO | SAZ | OAG | 46.5° | 173.9° |
| CAS | NAO | SAZ | H10 | 121.8° | 179.9° |
| CAS | NAO | SAZ | OAF | 174.5° | 53.1° |
| NAO | CAS | CAL | H11 | 3.4° | 0.1° |
| OAG | SAZ | NAO | OAF | 128.1° | 132.9° |
| OAG | SAZ | NAO | H10 | 75.3° | 6.0° |
| OAF | SAZ | NAO | H10 | 52.7° | 126.9° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAN | H4 | 59.4° | 60.0° |
| H1 | CAA | CAN | H5 | 59.4° | 60.0° |
| H2 | CAA | CAN | H4 | 60.6° | 60.0° |
| H2 | CAA | CAN | H5 | 179.4° | 180.0° |
| H3 | CAA | CAN | H4 | 179.4° | 179.9° |
| H3 | CAA | CAN | H5 | 60.6° | 60.0° |
| H6 | CAI | CAK | H7 | 0.5° | 0.0° |
| H8 | CAH | CAJ | H9 | 2.6° | 0.0° |
| H12 | CAC | H13 | H14 | 120.0° | 120.0° |
| H15 | CAD | H16 | H17 | 120.0° | 120.0° |
| H19 | CAB | H20 | H21 | 120.0° | 120.1° |
