3J4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| O2 | C2 | sing | 1.43Å | 1.39Å | |
| C3 | C4 | sing | 1.53Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.48Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| OAE | SAX | doub | 1.42Å | 1.41Å | |
| OAD | SAX | doub | 1.42Å | 1.36Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C1 | SAX | sing | 1.81Å | 1.82Å | |
| C1 | O5 | sing | 1.43Å | 1.39Å | |
| SAX | NAV | sing | 1.66Å | 1.40Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| NAV | CAL | sing | 1.47Å | 1.45Å | |
| NAV | CAM | sing | 1.47Å | 1.22Å | |
| CAL | CAK | sing | 1.54Å | 1.51Å | |
| CAM | CAP | sing | 1.55Å | 1.62Å | |
| CAK | CAP | sing | 1.55Å | 1.25Å | |
| CAP | OAO | sing | 1.43Å | 1.47Å | |
| OAO | SAW | sing | 1.52Å | 1.55Å | |
| NAA | SAW | sing | 1.66Å | 1.54Å | |
| SAW | OAB | doub | 1.42Å | 1.41Å | |
| SAW | OAC | doub | 1.42Å | 1.37Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| NAA | H3A | sing | 0.97Å | 1.00Å | |
| NAA | H4A | sing | 0.97Å | 1.00Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAL | H15 | sing | 1.09Å | 1.10Å | |
| CAK | H16 | sing | 1.09Å | 1.10Å | |
| CAK | H17 | sing | 1.09Å | 1.10Å | |
| CAP | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C4 | 112.0° | 109.5° |
| O3 | C3 | C2 | 116.5° | 109.5° |
| O3 | C3 | H3 | 102.2° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O2 | C2 | C3 | 118.0° | 109.6° |
| O2 | C2 | C1 | 117.0° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C2 | H2 | 97.6° | 109.5° |
| C4 | C3 | C2 | 118.7° | 109.0° |
| C3 | C4 | O4 | 108.5° | 109.5° |
| C3 | C4 | C5 | 117.9° | 109.2° |
| C3 | C4 | H4 | 105.7° | 109.5° |
| C4 | C3 | H3 | 102.2° | 109.6° |
| C3 | C2 | C1 | 120.4° | 109.2° |
| C3 | C2 | H2 | 97.1° | 109.5° |
| C2 | C3 | H3 | 101.8° | 109.6° |
| O4 | C4 | C5 | 113.5° | 109.6° |
| O4 | C4 | H4 | 105.5° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 113.9° |
| C4 | C5 | O5 | 120.4° | 109.4° |
| C4 | C5 | C6 | 115.7° | 109.5° |
| C5 | C4 | H4 | 104.7° | 109.5° |
| C4 | C5 | H5 | 98.3° | 109.5° |
| C2 | C1 | SAX | 121.2° | 109.5° |
| C2 | C1 | O5 | 117.1° | 109.4° |
| C1 | C2 | H2 | 96.9° | 109.5° |
| C2 | C1 | H1 | 104.6° | 109.5° |
| OAE | SAX | OAD | 119.5° | 121.0° |
| OAE | SAX | C1 | 110.8° | 110.5° |
| OAE | SAX | NAV | 107.1° | 104.2° |
| OAD | SAX | C1 | 103.6° | 110.6° |
| OAD | SAX | NAV | 112.3° | 104.3° |
| O5 | C5 | C6 | 117.3° | 109.4° |
| C5 | O5 | C1 | 122.2° | 114.1° |
| O5 | C5 | H5 | 98.9° | 109.5° |
| C5 | C6 | O6 | 119.9° | 109.5° |
| C5 | C6 | H61 | 106.8° | 109.5° |
| C6 | C5 | H5 | 98.5° | 109.5° |
| C5 | C6 | H62 | 106.8° | 109.5° |
| SAX | C1 | O5 | 103.8° | 109.5° |
| C1 | SAX | NAV | 102.1° | 104.5° |
| SAX | C1 | H1 | 102.2° | 109.5° |
| O5 | C1 | H1 | 106.1° | 109.5° |
| SAX | NAV | CAL | 123.3° | 125.6° |
| SAX | NAV | CAM | 122.6° | 125.6° |
| O6 | C6 | H61 | 106.8° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O6 | C6 | H62 | 106.8° | 109.5° |
| CAL | NAV | CAM | 106.4° | 108.7° |
| NAV | CAL | CAK | 106.8° | 107.3° |
| NAV | CAL | H14 | 110.1° | 109.9° |
| NAV | CAL | H15 | 110.2° | 109.9° |
| NAV | CAM | CAP | 109.5° | 104.8° |
| NAV | CAM | H12 | 109.5° | 110.4° |
| NAV | CAM | H13 | 109.5° | 110.4° |
| CAL | CAK | CAP | 105.2° | 102.9° |
| CAK | CAL | H14 | 110.1° | 109.9° |
| CAK | CAL | H15 | 110.1° | 109.8° |
| CAL | CAK | H16 | 110.5° | 110.7° |
| CAL | CAK | H17 | 110.5° | 110.7° |
| CAM | CAP | CAK | 102.8° | 101.6° |
| CAM | CAP | OAO | 115.7° | 111.0° |
| CAP | CAM | H12 | 109.4° | 110.4° |
| CAP | CAM | H13 | 109.4° | 110.3° |
| CAM | CAP | H18 | 106.8° | 111.0° |
| CAK | CAP | OAO | 111.1° | 111.1° |
| CAP | CAK | H16 | 110.6° | 110.6° |
| CAP | CAK | H17 | 110.5° | 110.9° |
| CAK | CAP | H18 | 112.0° | 110.9° |
| CAP | OAO | SAW | 125.7° | 114.0° |
| OAO | CAP | H18 | 108.5° | 110.9° |
| OAO | SAW | NAA | 108.8° | 107.2° |
| OAO | SAW | OAB | 104.6° | 106.4° |
| OAO | SAW | OAC | 110.3° | 106.3° |
| NAA | SAW | OAB | 115.8° | 106.4° |
| NAA | SAW | OAC | 100.2° | 106.4° |
| SAW | NAA | H3A | 109.5° | 120.0° |
| SAW | NAA | H4A | 109.5° | 120.0° |
| OAB | SAW | OAC | 117.2° | 123.2° |
| H61 | C6 | H62 | 109.5° | 109.4° |
| H3A | NAA | H4A | 109.4° | 120.0° |
| H12 | CAM | H13 | 109.5° | 110.5° |
| H14 | CAL | H15 | 109.5° | 110.0° |
| H16 | CAK | H17 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C2 | O2 | 2.8° | 56.9° |
| O3 | C3 | C4 | C2 | 140.3° | 119.8° |
| O3 | C3 | C4 | H3 | 108.7° | 120.3° |
| O3 | C3 | C2 | H3 | 110.2° | 120.3° |
| O3 | C3 | C4 | O4 | 74.7° | 63.2° |
| O3 | C3 | C4 | C5 | 154.7° | 176.8° |
| O3 | C3 | C2 | C1 | 152.2° | 176.9° |
| O3 | C3 | C4 | H4 | 38.1° | 56.9° |
| O3 | C3 | C2 | H2 | 105.4° | 63.3° |
| O2 | C2 | C3 | C4 | 141.3° | 63.0° |
| O2 | C2 | C3 | C1 | 155.0° | 120.0° |
| O2 | C2 | C3 | H2 | 102.6° | 120.1° |
| O2 | C2 | C1 | H2 | 102.3° | 120.1° |
| O2 | C2 | C1 | SAX | 13.0° | 57.6° |
| O2 | C2 | C1 | O5 | 141.6° | 62.3° |
| O2 | C2 | C3 | H3 | 107.5° | 177.2° |
| O2 | C2 | C1 | H1 | 101.4° | 177.7° |
| C4 | C3 | C2 | H3 | 111.2° | 119.9° |
| C3 | C4 | O4 | C5 | 133.1° | 119.7° |
| C3 | C4 | O4 | H4 | 112.9° | 120.1° |
| C3 | C4 | C5 | H4 | 117.1° | 119.9° |
| C4 | C3 | C2 | C1 | 13.7° | 57.0° |
| C3 | C4 | C5 | O5 | 15.9° | 57.6° |
| C3 | C4 | C5 | C6 | 135.0° | 62.4° |
| C4 | C3 | C2 | H2 | 116.1° | 176.9° |
| C4 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 179.7° |
| C3 | C4 | C5 | H5 | 121.4° | 177.6° |
| C2 | C3 | C4 | O4 | 145.0° | 176.9° |
| C2 | C3 | C4 | C5 | 14.3° | 57.0° |
| C3 | C2 | C1 | H2 | 102.5° | 119.9° |
| C3 | C2 | C1 | SAX | 142.2° | 177.6° |
| C3 | C2 | C1 | O5 | 13.7° | 57.7° |
| C2 | C3 | C4 | H4 | 102.2° | 63.0° |
| C3 | C2 | O2 | HO2 | 164.7° | 60.3° |
| C2 | C3 | O3 | HO3 | 38.8° | 179.5° |
| C3 | C2 | C1 | H1 | 103.4° | 62.3° |
| O4 | C4 | C5 | H4 | 114.5° | 120.1° |
| O4 | C4 | C5 | O5 | 144.3° | 177.5° |
| O4 | C4 | C5 | C6 | 6.6° | 57.6° |
| O4 | C4 | C3 | H3 | 34.1° | 57.1° |
| O4 | C4 | C5 | H5 | 110.2° | 62.5° |
| C4 | C5 | O5 | C6 | 150.4° | 119.9° |
| C4 | C5 | O5 | H5 | 105.2° | 120.0° |
| C4 | C5 | C6 | H5 | 103.6° | 120.0° |
| C4 | C5 | O5 | C1 | 16.8° | 61.1° |
| C4 | C5 | C6 | O6 | 161.1° | 175.0° |
| C4 | C5 | C6 | H61 | 39.7° | 64.9° |
| C5 | C4 | C3 | H3 | 96.6° | 62.9° |
| C5 | C4 | O4 | HO4 | 46.9° | 59.9° |
| C4 | C5 | C6 | H62 | 77.4° | 55.0° |
| C2 | C1 | SAX | OAE | 82.0° | 73.4° |
| C2 | C1 | SAX | OAD | 47.4° | 63.3° |
| C2 | C1 | O5 | C5 | 15.3° | 61.2° |
| C2 | C1 | SAX | O5 | 134.2° | 119.9° |
| C2 | C1 | SAX | H1 | 115.6° | 120.1° |
| C2 | C1 | O5 | H1 | 116.2° | 120.0° |
| C2 | C1 | SAX | NAV | 164.2° | 175.0° |
| C1 | C2 | O2 | HO2 | 8.8° | 180.0° |
| C1 | C2 | C3 | H3 | 97.5° | 62.8° |
| OAE | SAX | OAD | C1 | 123.8° | 131.5° |
| OAE | SAX | OAD | NAV | 126.7° | 116.7° |
| OAE | SAX | C1 | NAV | 113.8° | 111.6° |
| OAE | SAX | C1 | O5 | 52.3° | 166.7° |
| OAE | SAX | NAV | CAL | 33.1° | 153.9° |
| OAE | SAX | NAV | CAM | 178.2° | 26.3° |
| OAE | SAX | C1 | H1 | 162.4° | 46.7° |
| OAD | SAX | C1 | NAV | 116.8° | 111.7° |
| OAD | SAX | C1 | O5 | 178.4° | 56.6° |
| OAD | SAX | NAV | CAL | 166.2° | 26.1° |
| OAD | SAX | NAV | CAM | 48.7° | 154.2° |
| OAD | SAX | C1 | H1 | 68.2° | 176.6° |
| O5 | C5 | C6 | H5 | 104.7° | 120.1° |
| C5 | O5 | C1 | SAX | 151.7° | 178.9° |
| O5 | C5 | C6 | O6 | 9.3° | 65.1° |
| O5 | C5 | C4 | H4 | 101.2° | 62.4° |
| O5 | C5 | C6 | H61 | 112.1° | 55.0° |
| C5 | O5 | C1 | H1 | 101.0° | 58.9° |
| O5 | C5 | C6 | H62 | 130.8° | 174.9° |
| C6 | C5 | O5 | C1 | 133.6° | 58.8° |
| C5 | C6 | O6 | H61 | 121.4° | 120.0° |
| C5 | C6 | O6 | H62 | 121.5° | 120.0° |
| C6 | C5 | C4 | H4 | 108.0° | 177.7° |
| C5 | C6 | H61 | H62 | 115.3° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| SAX | C1 | O5 | H1 | 107.3° | 120.0° |
| C1 | SAX | NAV | CAL | 83.4° | 90.0° |
| C1 | SAX | NAV | CAM | 61.7° | 89.7° |
| SAX | C1 | C2 | H2 | 115.3° | 62.5° |
| O5 | C1 | SAX | NAV | 61.6° | 55.1° |
| O5 | C1 | C2 | H2 | 116.1° | 177.6° |
| C1 | O5 | C5 | H5 | 122.0° | 178.9° |
| SAX | NAV | CAL | CAM | 149.8° | 179.8° |
| SAX | NAV | CAL | CAK | 146.3° | 178.9° |
| SAX | NAV | CAM | CAP | 163.5° | 155.8° |
| NAV | SAX | C1 | H1 | 48.6° | 64.9° |
| SAX | NAV | CAM | H12 | 76.5° | 85.3° |
| SAX | NAV | CAM | H13 | 43.5° | 37.1° |
| SAX | NAV | CAL | H14 | 26.7° | 59.5° |
| SAX | NAV | CAL | H15 | 94.1° | 61.7° |
| O6 | C6 | H61 | H62 | 115.3° | 120.0° |
| O6 | C6 | C5 | H5 | 95.3° | 55.0° |
| NAV | CAL | CAK | H14 | 119.6° | 119.4° |
| NAV | CAL | CAK | H15 | 119.6° | 119.4° |
| CAL | NAV | CAM | CAP | 13.4° | 23.9° |
| NAV | CAL | CAK | CAP | 23.6° | 22.3° |
| CAL | NAV | CAM | H12 | 133.4° | 94.9° |
| CAL | NAV | CAM | H13 | 106.6° | 142.7° |
| NAV | CAL | H14 | H15 | 121.2° | 121.2° |
| NAV | CAL | CAK | H16 | 95.7° | 140.6° |
| NAV | CAL | CAK | H17 | 142.9° | 96.2° |
| CAM | NAV | CAL | CAK | 3.5° | 0.9° |
| NAV | CAM | CAP | H12 | 120.0° | 118.8° |
| NAV | CAM | CAP | H13 | 120.0° | 118.8° |
| NAV | CAM | CAP | CAK | 29.6° | 36.9° |
| NAV | CAM | CAP | OAO | 91.6° | 155.1° |
| NAV | CAM | H12 | H13 | 120.0° | 122.3° |
| CAM | NAV | CAL | H14 | 123.1° | 120.3° |
| CAM | NAV | CAL | H15 | 116.0° | 118.5° |
| NAV | CAM | CAP | H18 | 147.5° | 81.0° |
| CAL | CAK | CAP | CAM | 28.7° | 35.5° |
| CAL | CAK | CAP | H16 | 119.3° | 118.3° |
| CAL | CAK | CAP | H17 | 119.3° | 118.4° |
| CAL | CAK | CAP | OAO | 95.6° | 153.7° |
| CAK | CAL | H14 | H15 | 121.2° | 121.0° |
| CAL | CAK | H16 | H17 | 122.0° | 123.2° |
| CAL | CAK | CAP | H18 | 142.9° | 82.5° |
| CAM | CAP | CAK | OAO | 124.3° | 118.1° |
| CAM | CAP | CAK | H18 | 114.2° | 118.1° |
| CAM | CAP | OAO | H18 | 119.9° | 123.9° |
| CAM | CAP | OAO | SAW | 90.0° | 145.0° |
| CAP | CAM | H12 | H13 | 119.9° | 122.3° |
| CAM | CAP | CAK | H16 | 90.6° | 153.8° |
| CAM | CAP | CAK | H17 | 148.0° | 82.8° |
| CAK | CAP | OAO | H18 | 123.5° | 123.8° |
| CAK | CAP | OAO | SAW | 153.4° | 102.7° |
| CAK | CAP | CAM | H12 | 149.6° | 81.9° |
| CAK | CAP | CAM | H13 | 90.4° | 155.7° |
| CAP | CAK | CAL | H14 | 143.2° | 97.1° |
| CAP | CAK | CAL | H15 | 96.0° | 141.7° |
| CAP | CAK | H16 | H17 | 122.0° | 123.4° |
| CAP | OAO | SAW | NAA | 40.3° | 75.0° |
| CAP | OAO | SAW | OAB | 164.6° | 171.5° |
| CAP | OAO | SAW | OAC | 68.6° | 38.6° |
| OAO | CAP | CAM | H12 | 28.4° | 36.3° |
| OAO | CAP | CAM | H13 | 148.4° | 86.1° |
| OAO | CAP | CAK | H16 | 145.1° | 88.1° |
| OAO | CAP | CAK | H17 | 23.7° | 35.3° |
| OAO | SAW | NAA | OAB | 117.4° | 113.5° |
| OAO | SAW | NAA | OAC | 115.6° | 113.5° |
| OAO | SAW | OAB | OAC | 122.4° | 122.9° |
| OAO | SAW | NAA | H3A | 180.0° | 0.1° |
| OAO | SAW | NAA | H4A | 60.0° | 180.0° |
| SAW | OAO | CAP | H18 | 29.9° | 21.1° |
| NAA | SAW | OAB | OAC | 117.9° | 123.0° |
| SAW | NAA | H3A | H4A | 120.0° | 179.9° |
| OAB | SAW | NAA | H3A | 62.6° | 113.5° |
| OAB | SAW | NAA | H4A | 57.4° | 66.4° |
| OAC | SAW | NAA | H3A | 64.4° | 113.6° |
| OAC | SAW | NAA | H4A | 175.6° | 66.6° |
| H4 | C4 | C3 | H3 | 146.8° | 177.2° |
| H4 | C4 | O4 | HO4 | 67.2° | 60.2° |
| H4 | C4 | C5 | H5 | 4.3° | 57.7° |
| H61 | C6 | O6 | HO6 | 58.6° | 60.0° |
| H61 | C6 | C5 | H5 | 143.2° | 175.1° |
| HO2 | O2 | C2 | H2 | 93.0° | 59.9° |
| H2 | C2 | C3 | H3 | 4.9° | 57.0° |
| H2 | C2 | C1 | H1 | 0.9° | 57.6° |
| H3 | C3 | O3 | HO3 | 71.2° | 60.2° |
| HO6 | O6 | C6 | H62 | 58.5° | 60.0° |
| H12 | CAM | CAP | H18 | 92.4° | 160.1° |
| H13 | CAM | CAP | H18 | 27.5° | 37.8° |
| H14 | CAL | CAK | H16 | 23.9° | 21.1° |
| H14 | CAL | CAK | H17 | 97.5° | 144.4° |
| H15 | CAL | CAK | H16 | 144.7° | 100.0° |
| H15 | CAL | CAK | H17 | 23.3° | 23.2° |
| H16 | CAK | CAP | H18 | 23.6° | 35.8° |
| H17 | CAK | CAP | H18 | 97.8° | 159.1° |
| H5 | C5 | C6 | H62 | 26.1° | 65.0° |
