4A8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAF | SAX | doub | 1.42Å | 1.65Å | |
| OAE | SAX | doub | 1.42Å | 1.66Å | |
| SAX | CAR | sing | 1.76Å | 1.78Å | |
| SAX | NAN | sing | 1.66Å | 1.70Å | |
| CAR | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAG | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | CAL | doub | 1.38Å | 1.38Å | Aromatic |
| CAI | CAP | sing | 1.39Å | 1.42Å | Aromatic |
| CAG | CAQ | doub | 1.39Å | 1.41Å | Aromatic |
| CAK | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| NAN | CAP | sing | 1.40Å | 1.42Å | |
| CAL | CAT | sing | 1.39Å | 1.38Å | Aromatic |
| CAQ | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CAQ | OAO | sing | 1.36Å | 1.36Å | |
| CAP | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| OAO | CAA | sing | 1.43Å | 1.40Å | |
| CAT | NAV | sing | 1.40Å | 1.37Å | |
| CAT | CAU | doub | 1.40Å | 1.46Å | Aromatic |
| CAM | CAU | sing | 1.39Å | 1.36Å | Aromatic |
| CAB | NAV | sing | 1.47Å | 1.53Å | |
| NAV | CAS | sing | 1.35Å | 1.44Å | |
| CAU | NAW | sing | 1.39Å | 1.39Å | |
| NAW | CAS | sing | 1.35Å | 1.40Å | |
| NAW | CAC | sing | 1.46Å | 1.45Å | |
| CAS | OAD | doub | 1.22Å | 1.22Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAK | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAJ | H7 | sing | 1.08Å | 1.08Å | |
| NAN | H8 | sing | 0.97Å | 1.00Å | |
| CAM | H9 | sing | 1.08Å | 1.08Å | |
| CAC | H10 | sing | 1.09Å | 1.10Å | |
| CAC | H11 | sing | 1.09Å | 1.10Å | |
| CAC | H12 | sing | 1.09Å | 1.10Å | |
| CAB | H13 | sing | 1.09Å | 1.10Å | |
| CAB | H14 | sing | 1.09Å | 1.10Å | |
| CAB | H15 | sing | 1.09Å | 1.10Å | |
| CAL | H16 | sing | 1.08Å | 1.08Å | |
| CAI | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAF | SAX | OAE | 95.1° | 123.1° |
| OAF | SAX | CAR | 111.9° | 106.4° |
| OAF | SAX | NAN | 110.6° | 106.4° |
| OAE | SAX | CAR | 108.4° | 106.4° |
| OAE | SAX | NAN | 107.3° | 106.4° |
| CAR | SAX | NAN | 120.3° | 107.2° |
| SAX | CAR | CAJ | 121.2° | 119.9° |
| SAX | CAR | CAK | 120.4° | 119.9° |
| SAX | NAN | CAP | 134.7° | 120.0° |
| SAX | NAN | H8 | 102.9° | 120.0° |
| CAJ | CAR | CAK | 118.2° | 120.1° |
| CAR | CAJ | CAG | 121.4° | 120.0° |
| CAR | CAJ | H7 | 119.4° | 120.0° |
| CAR | CAK | CAH | 122.1° | 120.1° |
| CAR | CAK | H5 | 118.9° | 120.0° |
| CAJ | CAG | CAQ | 119.4° | 120.0° |
| CAJ | CAG | H6 | 120.3° | 120.0° |
| CAG | CAJ | H7 | 119.3° | 120.0° |
| CAL | CAI | CAP | 123.4° | 120.2° |
| CAI | CAL | CAT | 116.6° | 119.9° |
| CAI | CAL | H16 | 121.7° | 120.0° |
| CAL | CAI | H17 | 118.3° | 119.9° |
| CAI | CAP | NAN | 119.0° | 119.9° |
| CAI | CAP | CAM | 119.7° | 120.1° |
| CAP | CAI | H17 | 118.3° | 119.9° |
| CAG | CAQ | CAH | 120.7° | 119.9° |
| CAG | CAQ | OAO | 116.9° | 120.0° |
| CAQ | CAG | H6 | 120.3° | 120.1° |
| CAK | CAH | CAQ | 118.1° | 119.9° |
| CAK | CAH | H4 | 120.9° | 120.0° |
| CAH | CAK | H5 | 118.9° | 119.9° |
| NAN | CAP | CAM | 121.2° | 120.0° |
| CAP | NAN | H8 | 102.9° | 120.0° |
| CAL | CAT | NAV | 131.2° | 133.2° |
| CAL | CAT | CAU | 120.6° | 120.0° |
| CAT | CAL | H16 | 121.7° | 120.1° |
| CAH | CAQ | OAO | 122.4° | 120.1° |
| CAQ | CAH | H4 | 120.9° | 120.0° |
| CAQ | OAO | CAA | 119.6° | 117.0° |
| CAP | CAM | CAU | 118.2° | 119.8° |
| CAP | CAM | H9 | 120.9° | 120.1° |
| OAO | CAA | H1 | 109.5° | 109.5° |
| OAO | CAA | H2 | 109.4° | 109.5° |
| OAO | CAA | H3 | 109.5° | 109.4° |
| NAV | CAT | CAU | 108.1° | 106.7° |
| CAT | NAV | CAB | 129.6° | 125.9° |
| CAT | NAV | CAS | 107.7° | 108.4° |
| CAT | CAU | CAM | 121.5° | 119.9° |
| CAT | CAU | NAW | 107.7° | 106.8° |
| CAM | CAU | NAW | 130.8° | 133.3° |
| CAU | CAM | H9 | 120.9° | 120.1° |
| CAB | NAV | CAS | 122.7° | 125.8° |
| NAV | CAB | H13 | 109.5° | 109.5° |
| NAV | CAB | H14 | 109.4° | 109.5° |
| NAV | CAB | H15 | 109.5° | 109.4° |
| NAV | CAS | NAW | 108.4° | 109.7° |
| NAV | CAS | OAD | 126.4° | 125.2° |
| CAU | NAW | CAS | 108.0° | 108.4° |
| CAU | NAW | CAC | 130.1° | 125.8° |
| CAS | NAW | CAC | 121.9° | 125.8° |
| NAW | CAS | OAD | 125.2° | 125.1° |
| NAW | CAC | H10 | 109.5° | 109.5° |
| NAW | CAC | H11 | 109.4° | 109.5° |
| NAW | CAC | H12 | 109.5° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H10 | CAC | H11 | 109.5° | 109.4° |
| H10 | CAC | H12 | 109.4° | 109.4° |
| H11 | CAC | H12 | 109.5° | 109.5° |
| H13 | CAB | H14 | 109.5° | 109.5° |
| H13 | CAB | H15 | 109.5° | 109.5° |
| H14 | CAB | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAF | SAX | OAE | CAR | 115.2° | 122.9° |
| OAF | SAX | OAE | NAN | 113.4° | 123.0° |
| OAF | SAX | CAR | NAN | 132.5° | 113.5° |
| OAF | SAX | CAR | CAJ | 56.6° | 18.1° |
| OAF | SAX | CAR | CAK | 128.0° | 161.0° |
| OAF | SAX | NAN | CAP | 73.8° | 49.7° |
| OAF | SAX | NAN | H8 | 163.0° | 130.3° |
| OAE | SAX | CAR | NAN | 123.9° | 113.6° |
| OAE | SAX | CAR | CAJ | 160.2° | 151.0° |
| OAE | SAX | CAR | CAK | 24.4° | 28.2° |
| OAE | SAX | NAN | CAP | 176.3° | 177.3° |
| OAE | SAX | NAN | H8 | 60.5° | 2.6° |
| SAX | CAR | CAJ | CAK | 175.6° | 179.2° |
| SAX | CAR | CAJ | CAG | 177.6° | 180.0° |
| SAX | CAR | CAK | CAH | 177.9° | 179.8° |
| CAR | SAX | NAN | CAP | 59.2° | 63.8° |
| SAX | CAR | CAK | H5 | 2.2° | 0.3° |
| SAX | CAR | CAJ | H7 | 2.4° | 0.5° |
| CAR | SAX | NAN | H8 | 64.0° | 116.2° |
| NAN | SAX | CAR | CAJ | 75.9° | 95.4° |
| NAN | SAX | CAR | CAK | 99.6° | 85.4° |
| SAX | NAN | CAP | CAI | 64.1° | 75.5° |
| SAX | NAN | CAP | H8 | 123.1° | 179.9° |
| SAX | NAN | CAP | CAM | 116.7° | 104.9° |
| CAR | CAJ | CAG | H7 | 180.0° | 179.5° |
| CAR | CAJ | CAG | CAQ | 0.9° | 0.5° |
| CAJ | CAR | CAK | CAH | 2.3° | 0.6° |
| CAJ | CAR | CAK | H5 | 177.8° | 179.5° |
| CAR | CAJ | CAG | H6 | 179.1° | 179.5° |
| CAK | CAR | CAJ | CAG | 2.1° | 0.8° |
| CAR | CAK | CAH | H5 | 180.0° | 179.9° |
| CAR | CAK | CAH | CAQ | 1.3° | 0.0° |
| CAR | CAK | CAH | H4 | 178.7° | 179.9° |
| CAK | CAR | CAJ | H7 | 177.9° | 179.7° |
| CAJ | CAG | CAQ | H6 | 180.0° | 180.0° |
| CAJ | CAG | CAQ | CAH | 0.1° | 0.0° |
| CAJ | CAG | CAQ | OAO | 179.8° | 179.7° |
| CAL | CAI | CAP | H17 | 180.0° | 179.5° |
| CAL | CAI | CAP | NAN | 178.1° | 179.8° |
| CAI | CAL | CAT | H16 | 180.0° | 179.7° |
| CAL | CAI | CAP | CAM | 1.1° | 0.6° |
| CAI | CAL | CAT | NAV | 179.4° | 179.8° |
| CAI | CAL | CAT | CAU | 0.4° | 0.3° |
| CAI | CAP | NAN | CAM | 179.2° | 179.7° |
| CAP | CAI | CAL | CAT | 0.5° | 0.6° |
| CAI | CAP | CAM | CAU | 0.7° | 0.3° |
| CAI | CAP | NAN | H8 | 172.8° | 104.6° |
| CAI | CAP | CAM | H9 | 179.3° | 179.7° |
| CAP | CAI | CAL | H16 | 179.5° | 179.7° |
| CAG | CAQ | CAH | CAK | 0.1° | 0.3° |
| CAG | CAQ | CAH | OAO | 179.9° | 179.6° |
| CAG | CAQ | OAO | CAA | 161.1° | 0.3° |
| CAG | CAQ | CAH | H4 | 179.9° | 179.8° |
| CAQ | CAG | CAJ | H7 | 179.1° | 180.0° |
| CAK | CAH | CAQ | H4 | 180.0° | 179.9° |
| CAK | CAH | CAQ | OAO | 179.9° | 179.9° |
| NAN | CAP | CAM | CAU | 178.5° | 180.0° |
| NAN | CAP | CAM | H9 | 1.5° | 0.0° |
| NAN | CAP | CAI | H17 | 1.9° | 0.3° |
| CAL | CAT | NAV | CAU | 179.1° | 180.0° |
| CAL | CAT | CAU | CAM | 0.7° | 0.0° |
| CAL | CAT | NAV | CAB | 0.1° | 0.1° |
| CAL | CAT | NAV | CAS | 179.9° | 180.0° |
| CAL | CAT | CAU | NAW | 179.6° | 180.0° |
| CAT | CAL | CAI | H17 | 179.5° | 180.0° |
| CAH | CAQ | OAO | CAA | 18.8° | 179.9° |
| CAQ | CAH | CAK | H5 | 178.7° | 179.9° |
| CAH | CAQ | CAG | H6 | 179.9° | 179.9° |
| CAQ | OAO | CAA | H1 | 180.0° | 60.0° |
| CAQ | OAO | CAA | H2 | 60.0° | 179.9° |
| CAQ | OAO | CAA | H3 | 60.0° | 60.0° |
| OAO | CAQ | CAH | H4 | 0.0° | 0.1° |
| OAO | CAQ | CAG | H6 | 0.2° | 0.3° |
| CAP | CAM | CAU | CAT | 0.1° | 0.0° |
| CAP | CAM | CAU | H9 | 180.0° | 180.0° |
| CAP | CAM | CAU | NAW | 178.8° | 180.0° |
| CAM | CAP | NAN | H8 | 6.4° | 75.1° |
| CAM | CAP | CAI | H17 | 178.9° | 180.0° |
| OAO | CAA | H1 | H2 | 120.0° | 120.1° |
| OAO | CAA | H1 | H3 | 120.0° | 120.0° |
| OAO | CAA | H2 | H3 | 120.0° | 119.9° |
| NAV | CAT | CAU | CAM | 179.9° | 180.0° |
| CAT | NAV | CAB | CAS | 180.0° | 179.9° |
| NAV | CAT | CAU | NAW | 1.1° | 0.0° |
| CAT | NAV | CAS | NAW | 0.5° | 0.0° |
| CAT | NAV | CAS | OAD | 178.5° | 179.9° |
| CAT | NAV | CAB | H13 | 180.0° | 180.0° |
| CAT | NAV | CAB | H14 | 60.0° | 60.0° |
| CAT | NAV | CAB | H15 | 60.0° | 60.0° |
| NAV | CAT | CAL | H16 | 0.6° | 0.0° |
| CAT | CAU | CAM | NAW | 178.7° | 180.0° |
| CAU | CAT | NAV | CAB | 179.0° | 180.0° |
| CAU | CAT | NAV | CAS | 1.0° | 0.0° |
| CAT | CAU | NAW | CAS | 0.8° | 0.0° |
| CAT | CAU | NAW | CAC | 179.1° | 179.9° |
| CAT | CAU | CAM | H9 | 179.9° | 180.0° |
| CAU | CAT | CAL | H16 | 179.6° | 180.0° |
| CAM | CAU | NAW | CAS | 179.6° | 180.0° |
| CAM | CAU | NAW | CAC | 0.3° | 0.1° |
| CAB | NAV | CAS | NAW | 179.5° | 179.9° |
| CAB | NAV | CAS | OAD | 1.5° | 0.0° |
| NAV | CAB | H13 | H14 | 120.0° | 120.0° |
| NAV | CAB | H13 | H15 | 120.0° | 120.0° |
| NAV | CAB | H14 | H15 | 120.0° | 120.0° |
| NAV | CAS | NAW | CAU | 0.2° | 0.0° |
| NAV | CAS | NAW | OAD | 179.0° | 179.9° |
| NAV | CAS | NAW | CAC | 179.7° | 179.9° |
| CAS | NAV | CAB | H13 | 0.0° | 0.0° |
| CAS | NAV | CAB | H14 | 120.0° | 120.0° |
| CAS | NAV | CAB | H15 | 120.0° | 120.0° |
| CAU | NAW | CAS | CAC | 179.9° | 180.0° |
| CAU | NAW | CAS | OAD | 179.3° | 179.9° |
| NAW | CAU | CAM | H9 | 1.2° | 0.0° |
| CAU | NAW | CAC | H10 | 180.0° | 90.0° |
| CAU | NAW | CAC | H11 | 60.0° | 150.0° |
| CAU | NAW | CAC | H12 | 60.0° | 30.0° |
| CAS | NAW | CAC | H10 | 0.1° | 90.0° |
| CAS | NAW | CAC | H11 | 120.1° | 30.0° |
| CAS | NAW | CAC | H12 | 119.9° | 150.1° |
| CAC | NAW | CAS | OAD | 0.6° | 0.0° |
| NAW | CAC | H10 | H11 | 120.0° | 120.0° |
| NAW | CAC | H10 | H12 | 120.0° | 120.0° |
| NAW | CAC | H11 | H12 | 120.0° | 120.1° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAH | CAK | H5 | 1.3° | 0.0° |
| H6 | CAG | CAJ | H7 | 0.9° | 0.0° |
| H10 | CAC | H11 | H12 | 120.0° | 119.9° |
| H13 | CAB | H14 | H15 | 120.0° | 120.0° |
| H16 | CAL | CAI | H17 | 0.5° | 0.3° |
