3J3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| O4 | C4 | sing | 1.43Å | 1.39Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.39Å | |
| C5 | O5 | sing | 1.43Å | 1.49Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.46Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| O5 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | SAY | sing | 1.81Å | 1.72Å | |
| CAM | NAW | sing | 1.47Å | 1.42Å | |
| CAM | CAK | sing | 1.53Å | 1.51Å | |
| NAW | SAY | sing | 1.66Å | 1.45Å | |
| NAW | CAN | sing | 1.47Å | 1.42Å | |
| SAY | OAE | doub | 1.42Å | 1.42Å | |
| SAY | OAD | doub | 1.42Å | 1.46Å | |
| CAN | CAL | sing | 1.53Å | 1.53Å | |
| CAK | CAQ | sing | 1.53Å | 1.42Å | |
| CAL | CAQ | sing | 1.53Å | 1.38Å | |
| CAQ | OAP | sing | 1.43Å | 1.50Å | |
| NAA | SAX | sing | 1.66Å | 1.47Å | |
| OAP | SAX | sing | 1.52Å | 1.43Å | |
| OAC | SAX | doub | 1.42Å | 1.38Å | |
| SAX | OAB | doub | 1.42Å | 1.24Å | |
| 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 | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| CAN | H12 | sing | 1.09Å | 1.10Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAL | H15 | sing | 1.09Å | 1.10Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| CAK | H17 | sing | 1.09Å | 1.10Å | |
| CAQ | H18 | sing | 1.09Å | 1.10Å | |
| NAA | H19 | sing | 0.97Å | 1.00Å | |
| NAA | H20 | sing | 0.97Å | 1.00Å | |
| CAM | H21 | sing | 1.09Å | 1.10Å | |
| CAK | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C4 | 105.9° | 109.6° |
| O3 | C3 | C2 | 109.2° | 109.5° |
| O3 | C3 | H3 | 107.3° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O4 | C4 | C3 | 116.1° | 109.5° |
| O4 | C4 | C5 | 116.3° | 109.5° |
| O4 | C4 | H4 | 100.8° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C3 | C4 | C5 | 118.5° | 109.2° |
| C4 | C3 | C2 | 120.0° | 109.0° |
| C4 | C3 | H3 | 106.6° | 109.5° |
| C3 | C4 | H4 | 100.0° | 109.5° |
| C4 | C5 | C6 | 121.8° | 109.5° |
| C4 | C5 | O5 | 116.7° | 109.4° |
| C5 | C4 | H4 | 99.6° | 109.5° |
| C4 | C5 | H5 | 102.0° | 109.5° |
| C3 | C2 | O2 | 118.3° | 109.5° |
| C3 | C2 | C1 | 115.5° | 109.2° |
| C3 | C2 | H2 | 103.4° | 109.5° |
| C2 | C3 | H3 | 107.2° | 109.5° |
| C6 | C5 | O5 | 107.5° | 109.5° |
| C5 | C6 | O6 | 95.0° | 109.5° |
| C6 | C5 | H5 | 103.4° | 109.5° |
| C5 | C6 | H61 | 112.9° | 109.5° |
| C5 | C6 | H62 | 113.0° | 109.5° |
| C5 | O5 | C1 | 116.6° | 114.1° |
| O5 | C5 | H5 | 102.4° | 109.5° |
| O2 | C2 | C1 | 111.0° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C2 | H2 | 103.2° | 109.6° |
| C2 | C1 | O5 | 126.2° | 109.4° |
| C2 | C1 | SAY | 113.7° | 109.5° |
| C1 | C2 | H2 | 103.1° | 109.5° |
| C2 | C1 | H1 | 102.9° | 109.5° |
| O6 | C6 | H61 | 112.9° | 109.5° |
| O6 | C6 | H62 | 112.9° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O5 | C1 | SAY | 106.3° | 109.5° |
| O5 | C1 | H1 | 103.2° | 109.5° |
| C1 | SAY | NAW | 125.7° | 104.5° |
| C1 | SAY | OAE | 108.2° | 110.5° |
| C1 | SAY | OAD | 89.7° | 110.6° |
| SAY | C1 | H1 | 100.9° | 109.4° |
| NAW | CAM | CAK | 119.6° | 108.7° |
| CAM | NAW | SAY | 117.5° | 120.6° |
| CAM | NAW | CAN | 114.8° | 118.8° |
| NAW | CAM | H16 | 106.9° | 109.6° |
| NAW | CAM | H21 | 106.9° | 109.6° |
| CAM | CAK | CAQ | 115.1° | 109.3° |
| CAK | CAM | H16 | 106.9° | 109.5° |
| CAM | CAK | H17 | 108.0° | 109.5° |
| CAK | CAM | H21 | 106.9° | 109.6° |
| CAM | CAK | H22 | 108.0° | 109.5° |
| SAY | NAW | CAN | 122.5° | 120.6° |
| NAW | SAY | OAE | 112.9° | 104.2° |
| NAW | SAY | OAD | 107.8° | 104.3° |
| NAW | CAN | CAL | 120.3° | 108.8° |
| NAW | CAN | H12 | 106.7° | 109.6° |
| NAW | CAN | H13 | 106.7° | 109.6° |
| OAE | SAY | OAD | 109.5° | 121.0° |
| CAN | CAL | CAQ | 114.2° | 109.3° |
| CAL | CAN | H12 | 106.7° | 109.6° |
| CAL | CAN | H13 | 106.7° | 109.6° |
| CAN | CAL | H14 | 108.3° | 109.5° |
| CAN | CAL | H15 | 108.3° | 109.5° |
| CAK | CAQ | CAL | 118.9° | 109.4° |
| CAK | CAQ | OAP | 107.4° | 109.4° |
| CAQ | CAK | H17 | 108.0° | 109.6° |
| CAK | CAQ | H18 | 101.7° | 109.7° |
| CAQ | CAK | H22 | 108.1° | 109.4° |
| CAL | CAQ | OAP | 121.8° | 109.5° |
| CAQ | CAL | H14 | 108.3° | 109.5° |
| CAQ | CAL | H15 | 108.3° | 109.4° |
| CAL | CAQ | H18 | 102.1° | 109.4° |
| CAQ | OAP | SAX | 141.7° | 114.0° |
| OAP | CAQ | H18 | 101.1° | 109.5° |
| NAA | SAX | OAP | 106.5° | 107.2° |
| NAA | SAX | OAC | 106.9° | 106.4° |
| NAA | SAX | OAB | 110.9° | 106.4° |
| SAX | NAA | H19 | 109.5° | 120.0° |
| SAX | NAA | H20 | 109.5° | 120.0° |
| OAP | SAX | OAC | 111.3° | 106.4° |
| OAP | SAX | OAB | 112.5° | 106.4° |
| OAC | SAX | OAB | 108.7° | 123.2° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H12 | CAN | H13 | 109.5° | 109.7° |
| H14 | CAL | H15 | 109.5° | 109.6° |
| H16 | CAM | H21 | 109.5° | 109.7° |
| H17 | CAK | H22 | 109.5° | 109.6° |
| H19 | NAA | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C4 | O4 | 2.3° | 57.0° |
| O3 | C3 | C4 | C2 | 124.0° | 119.9° |
| O3 | C3 | C4 | H3 | 114.0° | 120.3° |
| O3 | C3 | C4 | C5 | 148.2° | 62.9° |
| O3 | C3 | C2 | H3 | 115.9° | 120.2° |
| O3 | C3 | C2 | O2 | 80.8° | 177.1° |
| O3 | C3 | C2 | C1 | 144.2° | 62.9° |
| O3 | C3 | C2 | H2 | 32.4° | 56.9° |
| O3 | C3 | C4 | H4 | 105.0° | 177.2° |
| O4 | C4 | C3 | C5 | 145.8° | 119.9° |
| O4 | C4 | C3 | H4 | 107.3° | 120.2° |
| O4 | C4 | C5 | H4 | 107.2° | 120.2° |
| O4 | C4 | C3 | C2 | 121.7° | 176.9° |
| O4 | C4 | C5 | C6 | 6.4° | 57.5° |
| O4 | C4 | C5 | O5 | 141.6° | 177.5° |
| O4 | C4 | C3 | H3 | 116.3° | 63.3° |
| O4 | C4 | C5 | H5 | 107.8° | 62.5° |
| C3 | C4 | C5 | H4 | 107.0° | 119.9° |
| C4 | C3 | C2 | H3 | 121.6° | 119.8° |
| C3 | C4 | C5 | C6 | 139.4° | 62.4° |
| C3 | C4 | C5 | O5 | 4.2° | 57.6° |
| C4 | C3 | C2 | O2 | 156.7° | 62.9° |
| C4 | C3 | C2 | C1 | 21.7° | 57.0° |
| C4 | C3 | C2 | H2 | 90.0° | 176.9° |
| C4 | C3 | O3 | HO3 | 180.0° | 60.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 106.4° | 177.6° |
| C5 | C4 | C3 | C2 | 24.1° | 57.0° |
| C4 | C5 | C6 | O5 | 138.6° | 119.9° |
| C4 | C5 | C6 | H5 | 113.5° | 120.0° |
| C4 | C5 | O5 | H5 | 110.4° | 119.9° |
| C4 | C5 | C6 | O6 | 160.2° | 173.4° |
| C4 | C5 | O5 | C1 | 16.1° | 61.2° |
| C5 | C4 | C3 | H3 | 97.8° | 176.8° |
| C5 | C4 | O4 | HO4 | 33.3° | 60.3° |
| C4 | C5 | C6 | H61 | 42.6° | 53.4° |
| C4 | C5 | C6 | H62 | 82.3° | 66.6° |
| C3 | C2 | O2 | C1 | 136.8° | 119.7° |
| C3 | C2 | O2 | H2 | 113.3° | 120.2° |
| C3 | C2 | C1 | H2 | 111.9° | 119.9° |
| C3 | C2 | C1 | O5 | 0.6° | 57.6° |
| C3 | C2 | C1 | SAY | 135.2° | 177.6° |
| C3 | C2 | O2 | HO2 | 180.0° | 60.3° |
| C2 | C3 | O3 | HO3 | 49.5° | 180.0° |
| C2 | C3 | C4 | H4 | 131.0° | 62.9° |
| C3 | C2 | C1 | H1 | 116.6° | 62.4° |
| C6 | C5 | O5 | H5 | 108.5° | 120.1° |
| C5 | C6 | O6 | H61 | 117.5° | 120.0° |
| C5 | C6 | O6 | H62 | 117.5° | 120.0° |
| C6 | C5 | O5 | C1 | 125.0° | 58.8° |
| C6 | C5 | C4 | H4 | 113.6° | 177.7° |
| C5 | C6 | H61 | H62 | 126.8° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C5 | O5 | C1 | C2 | 19.8° | 61.2° |
| O5 | C5 | C6 | O6 | 61.2° | 66.6° |
| C5 | O5 | C1 | SAY | 157.0° | 178.8° |
| O5 | C5 | C4 | H4 | 111.3° | 62.3° |
| O5 | C5 | C6 | H61 | 178.7° | 173.4° |
| O5 | C5 | C6 | H62 | 56.3° | 53.4° |
| C5 | O5 | C1 | H1 | 97.3° | 58.8° |
| O2 | C2 | C1 | H2 | 109.9° | 120.2° |
| O2 | C2 | C1 | O5 | 137.6° | 62.3° |
| O2 | C2 | C1 | SAY | 3.0° | 57.7° |
| O2 | C2 | C3 | H3 | 35.1° | 56.9° |
| O2 | C2 | C1 | H1 | 105.2° | 177.7° |
| C2 | C1 | O5 | SAY | 137.2° | 120.0° |
| C2 | C1 | O5 | H1 | 117.1° | 120.0° |
| C2 | C1 | SAY | H1 | 109.4° | 120.0° |
| C2 | C1 | SAY | NAW | 10.6° | 180.0° |
| C2 | C1 | SAY | OAE | 148.4° | 68.4° |
| C2 | C1 | SAY | OAD | 101.2° | 68.4° |
| C1 | C2 | O2 | HO2 | 43.2° | 180.0° |
| C1 | C2 | C3 | H3 | 99.9° | 176.8° |
| O6 | C6 | C5 | H5 | 46.6° | 53.4° |
| O6 | C6 | H61 | H62 | 126.8° | 120.0° |
| O5 | C1 | SAY | H1 | 107.4° | 120.0° |
| O5 | C1 | SAY | NAW | 132.6° | 60.0° |
| O5 | C1 | SAY | OAE | 5.2° | 51.6° |
| O5 | C1 | SAY | OAD | 115.6° | 171.7° |
| O5 | C1 | C2 | H2 | 112.5° | 177.5° |
| C1 | O5 | C5 | H5 | 126.5° | 178.9° |
| C1 | SAY | NAW | CAM | 113.8° | 90.2° |
| C1 | SAY | NAW | OAE | 136.1° | 116.1° |
| C1 | SAY | NAW | OAD | 102.9° | 116.1° |
| C1 | SAY | NAW | CAN | 92.8° | 90.0° |
| C1 | SAY | OAE | OAD | 96.3° | 131.5° |
| SAY | C1 | C2 | H2 | 112.9° | 62.5° |
| NAW | CAM | CAK | H16 | 121.4° | 119.7° |
| NAW | CAM | CAK | H21 | 121.4° | 119.8° |
| CAM | NAW | SAY | CAN | 153.4° | 179.8° |
| CAM | NAW | SAY | OAE | 22.3° | 25.9° |
| CAM | NAW | SAY | OAD | 143.3° | 153.7° |
| CAM | NAW | CAN | CAL | 27.6° | 53.4° |
| NAW | CAM | CAK | CAQ | 2.6° | 54.8° |
| CAM | NAW | CAN | H12 | 149.1° | 66.4° |
| CAM | NAW | CAN | H13 | 93.9° | 173.2° |
| NAW | CAM | H16 | H21 | 115.4° | 120.4° |
| NAW | CAM | CAK | H17 | 118.2° | 65.3° |
| NAW | CAM | CAK | H22 | 123.5° | 174.6° |
| CAK | CAM | NAW | SAY | 127.4° | 126.4° |
| CAK | CAM | NAW | CAN | 28.0° | 53.4° |
| CAM | CAK | CAQ | H17 | 120.8° | 120.0° |
| CAM | CAK | CAQ | H22 | 120.8° | 119.9° |
| CAM | CAK | CAQ | CAL | 37.2° | 61.6° |
| CAM | CAK | CAQ | OAP | 179.4° | 178.5° |
| CAK | CAM | H16 | H21 | 115.5° | 120.4° |
| CAM | CAK | H17 | H22 | 117.4° | 120.1° |
| CAM | CAK | CAQ | H18 | 73.7° | 58.4° |
| NAW | SAY | OAE | OAD | 120.1° | 116.7° |
| SAY | NAW | CAN | CAL | 126.4° | 126.5° |
| NAW | SAY | C1 | H1 | 120.1° | 60.0° |
| SAY | NAW | CAN | H12 | 4.9° | 113.8° |
| SAY | NAW | CAN | H13 | 112.0° | 6.6° |
| SAY | NAW | CAM | H16 | 111.2° | 6.7° |
| SAY | NAW | CAM | H21 | 5.9° | 113.8° |
| CAN | NAW | SAY | OAE | 131.1° | 153.9° |
| CAN | NAW | SAY | OAD | 10.1° | 26.1° |
| NAW | CAN | CAL | H12 | 121.5° | 119.8° |
| NAW | CAN | CAL | H13 | 121.5° | 119.9° |
| NAW | CAN | CAL | CAQ | 4.2° | 54.6° |
| NAW | CAN | H12 | H13 | 115.1° | 120.4° |
| NAW | CAN | CAL | H14 | 124.9° | 174.6° |
| NAW | CAN | CAL | H15 | 116.5° | 65.3° |
| CAN | NAW | CAM | H16 | 93.4° | 173.1° |
| CAN | NAW | CAM | H21 | 149.4° | 66.4° |
| OAE | SAY | C1 | H1 | 102.2° | 171.6° |
| OAD | SAY | C1 | H1 | 8.2° | 51.7° |
| CAN | CAL | CAQ | CAK | 37.5° | 61.6° |
| CAN | CAL | CAQ | H14 | 120.7° | 120.0° |
| CAN | CAL | CAQ | H15 | 120.7° | 119.9° |
| CAN | CAL | CAQ | OAP | 175.5° | 178.6° |
| CAL | CAN | H12 | H13 | 115.1° | 120.4° |
| CAN | CAL | H14 | H15 | 117.9° | 120.1° |
| CAN | CAL | CAQ | H18 | 73.2° | 58.7° |
| CAK | CAQ | CAL | OAP | 138.0° | 119.8° |
| CAK | CAQ | CAL | H18 | 110.7° | 120.2° |
| CAK | CAQ | OAP | H18 | 106.1° | 120.2° |
| CAK | CAQ | OAP | SAX | 137.5° | 95.2° |
| CAK | CAQ | CAL | H14 | 158.2° | 178.5° |
| CAK | CAQ | CAL | H15 | 83.2° | 58.3° |
| CAQ | CAK | CAM | H16 | 124.1° | 174.5° |
| CAQ | CAK | H17 | H22 | 117.5° | 120.0° |
| CAQ | CAK | CAM | H21 | 118.8° | 65.1° |
| CAL | CAQ | OAP | H18 | 111.8° | 119.9° |
| CAL | CAQ | OAP | SAX | 4.6° | 145.0° |
| CAQ | CAL | CAN | H12 | 117.3° | 65.2° |
| CAQ | CAL | CAN | H13 | 125.7° | 174.4° |
| CAQ | CAL | H14 | H15 | 117.8° | 120.1° |
| CAL | CAQ | CAK | H17 | 83.6° | 58.4° |
| CAL | CAQ | CAK | H22 | 158.1° | 178.5° |
| CAQ | OAP | SAX | NAA | 119.4° | 75.0° |
| CAQ | OAP | SAX | OAC | 3.2° | 38.5° |
| CAQ | OAP | SAX | OAB | 119.0° | 171.4° |
| OAP | CAQ | CAL | H14 | 63.8° | 58.6° |
| OAP | CAQ | CAL | H15 | 54.8° | 61.5° |
| OAP | CAQ | CAK | H17 | 59.8° | 61.5° |
| OAP | CAQ | CAK | H22 | 58.6° | 58.6° |
| NAA | SAX | OAP | OAC | 116.2° | 113.6° |
| NAA | SAX | OAP | OAB | 121.6° | 113.5° |
| NAA | SAX | OAC | OAB | 119.7° | 123.0° |
| SAX | NAA | H19 | H20 | 120.0° | 179.9° |
| OAP | SAX | OAC | OAB | 124.4° | 122.9° |
| SAX | OAP | CAQ | H18 | 116.5° | 25.1° |
| OAP | SAX | NAA | H19 | 180.0° | 150.0° |
| OAP | SAX | NAA | H20 | 60.0° | 30.1° |
| OAC | SAX | NAA | H19 | 60.9° | 96.4° |
| OAC | SAX | NAA | H20 | 59.1° | 83.5° |
| OAB | SAX | NAA | H19 | 57.4° | 36.5° |
| OAB | SAX | NAA | H20 | 177.3° | 143.6° |
| HO2 | O2 | C2 | H2 | 66.6° | 59.9° |
| H2 | C2 | C3 | H3 | 148.3° | 63.3° |
| H2 | C2 | C1 | H1 | 4.7° | 57.5° |
| H3 | C3 | O3 | HO3 | 66.4° | 59.8° |
| H3 | C3 | C4 | H4 | 9.0° | 56.9° |
| H4 | C4 | O4 | HO4 | 73.2° | 59.8° |
| H4 | C4 | C5 | H5 | 0.6° | 57.7° |
| H5 | C5 | C6 | H61 | 70.9° | 66.6° |
| H5 | C5 | C6 | H62 | 164.1° | 173.4° |
| H61 | C6 | O6 | HO6 | 62.5° | 60.0° |
| H62 | C6 | O6 | HO6 | 62.5° | 60.0° |
| H12 | CAN | CAL | H14 | 3.4° | 54.8° |
| H12 | CAN | CAL | H15 | 122.0° | 175.0° |
| H13 | CAN | CAL | H14 | 113.6° | 65.6° |
| H13 | CAN | CAL | H15 | 5.0° | 54.6° |
| H14 | CAL | CAQ | H18 | 47.5° | 61.3° |
| H15 | CAL | CAQ | H18 | 166.1° | 178.6° |
| H16 | CAM | CAK | H17 | 3.3° | 54.5° |
| H16 | CAM | CAK | H22 | 115.1° | 65.7° |
| H17 | CAK | CAQ | H18 | 165.5° | 178.4° |
| H17 | CAK | CAM | H21 | 120.4° | 174.9° |
| H18 | CAQ | CAK | H22 | 47.1° | 61.5° |
| H21 | CAM | CAK | H22 | 2.1° | 54.8° |
