AFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8A | O7 | sing | 1.35Å | 1.47Å | |
| C8A | C9 | doub | 1.32Å | 1.53Å | |
| C9B | C5A | sing | 1.39Å | 1.40Å | Aromatic |
| C9B | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9B | C9A | sing | 1.52Å | 1.51Å | |
| O7 | C6A | sing | 1.44Å | 1.46Å | |
| C6A | O6A | sing | 1.43Å | 1.46Å | |
| C6A | C9A | sing | 1.56Å | 1.55Å | |
| O6A | C5A | sing | 1.36Å | 1.38Å | |
| C5A | C5B | doub | 1.40Å | 1.40Å | Aromatic |
| C5B | C4B | sing | 1.38Å | 1.39Å | Aromatic |
| C4B | O4 | sing | 1.36Å | 1.38Å | |
| C4B | C4A | doub | 1.40Å | 1.41Å | Aromatic |
| O4 | CM | sing | 1.43Å | 1.45Å | |
| C4A | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| C4A | C3A | sing | 1.41Å | 1.40Å | |
| C10 | O10 | sing | 1.35Å | 1.37Å | |
| O10 | C11 | sing | 1.36Å | 1.37Å | |
| C11 | O11 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | sing | 1.48Å | 1.41Å | |
| C12 | C3A | doub | 1.40Å | 1.41Å | |
| C12 | C1 | sing | 1.44Å | 1.41Å | |
| C3A | C3 | sing | 1.49Å | 1.54Å | |
| C3 | C2A | sing | 1.54Å | 1.52Å | |
| C2A | C1 | sing | 1.52Å | 1.54Å | |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C9A | C9 | sing | 1.52Å | 1.52Å | |
| C8A | H8A1 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.08Å | 1.08Å | |
| C9A | H9A | sing | 1.09Å | 1.10Å | |
| C6A | H6A | sing | 1.09Å | 1.10Å | |
| C5B | H5B | sing | 1.08Å | 1.08Å | |
| CM | HM1C | sing | 1.09Å | 1.10Å | |
| CM | HM2C | sing | 1.09Å | 1.10Å | |
| CM | HM3C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C2A | H2A1 | sing | 1.09Å | 1.10Å | |
| C2A | H2A2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C8A | C9 | 105.0° | 113.6° |
| C8A | O7 | C6A | 106.6° | 108.9° |
| O7 | C8A | H8A1 | 127.5° | 123.2° |
| C8A | C9 | C9A | 100.2° | 107.6° |
| C9 | C8A | H8A1 | 127.5° | 123.2° |
| C8A | C9 | H91C | 129.9° | 126.2° |
| C5A | C9B | C10 | 120.8° | 121.2° |
| C5A | C9B | C9A | 109.3° | 107.3° |
| C9B | C5A | O6A | 111.3° | 111.2° |
| C9B | C5A | C5B | 119.2° | 119.7° |
| C10 | C9B | C9A | 129.8° | 131.5° |
| C9B | C10 | C4A | 120.1° | 118.8° |
| C9B | C10 | O10 | 116.2° | 119.8° |
| C9B | C9A | C6A | 102.5° | 101.7° |
| C9B | C9A | C9 | 112.3° | 108.9° |
| C9B | C9A | H9A | 110.8° | 114.0° |
| O7 | C6A | O6A | 113.0° | 109.5° |
| O7 | C6A | C9A | 106.7° | 101.6° |
| O7 | C6A | H6A | 108.0° | 113.6° |
| O6A | C6A | C9A | 106.2° | 102.7° |
| C6A | O6A | C5A | 109.5° | 109.8° |
| O6A | C6A | H6A | 108.5° | 113.6° |
| C6A | C9A | C9 | 104.9° | 101.5° |
| C6A | C9A | H9A | 117.5° | 114.5° |
| C9A | C6A | H6A | 114.6° | 114.7° |
| O6A | C5A | C5B | 129.6° | 129.1° |
| C5A | C5B | C4B | 121.3° | 120.5° |
| C5A | C5B | H5B | 119.3° | 119.8° |
| C5B | C4B | O4 | 119.9° | 120.2° |
| C5B | C4B | C4A | 118.9° | 119.7° |
| C4B | C5B | H5B | 119.4° | 119.8° |
| O4 | C4B | C4A | 121.2° | 120.1° |
| C4B | O4 | CM | 116.9° | 117.0° |
| C4B | C4A | C10 | 119.6° | 120.0° |
| C4B | C4A | C3A | 123.0° | 122.3° |
| O4 | CM | HM1C | 109.5° | 109.5° |
| O4 | CM | HM2C | 109.4° | 109.5° |
| O4 | CM | HM3C | 109.4° | 109.5° |
| C10 | C4A | C3A | 117.3° | 117.7° |
| C4A | C10 | O10 | 123.7° | 121.4° |
| C4A | C3A | C12 | 119.9° | 119.3° |
| C4A | C3A | C3 | 128.6° | 131.0° |
| C10 | O10 | C11 | 118.1° | 118.8° |
| O10 | C11 | O11 | 117.0° | 122.2° |
| O10 | C11 | C12 | 121.4° | 115.7° |
| O11 | C11 | C12 | 121.6° | 122.2° |
| C11 | C12 | C3A | 119.3° | 118.9° |
| C11 | C12 | C1 | 132.1° | 129.9° |
| C3A | C12 | C1 | 108.6° | 111.2° |
| C12 | C3A | C3 | 111.2° | 109.6° |
| C12 | C1 | C2A | 111.5° | 108.0° |
| C12 | C1 | O1 | 124.7° | 126.1° |
| C3A | C3 | C2A | 104.5° | 106.0° |
| C3A | C3 | H31C | 111.1° | 110.2° |
| C3A | C3 | H32C | 112.2° | 110.1° |
| C3 | C2A | C1 | 104.2° | 105.2° |
| C2A | C3 | H31C | 111.1° | 110.2° |
| C2A | C3 | H32C | 112.2° | 110.2° |
| C3 | C2A | H2A1 | 111.3° | 110.3° |
| C3 | C2A | H2A2 | 112.4° | 110.3° |
| C2A | C1 | O1 | 123.8° | 126.0° |
| C1 | C2A | H2A1 | 111.2° | 110.3° |
| C1 | C2A | H2A2 | 112.4° | 110.3° |
| C9A | C9 | H91C | 129.9° | 126.2° |
| C9 | C9A | H9A | 108.7° | 114.8° |
| HM1C | CM | HM2C | 109.5° | 109.4° |
| HM1C | CM | HM3C | 109.4° | 109.5° |
| HM2C | CM | HM3C | 109.5° | 109.4° |
| H31C | C3 | H32C | 105.7° | 110.1° |
| H2A1 | C2A | H2A2 | 105.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C8A | C9 | H8A1 | 180.0° | 179.8° |
| C8A | O7 | C6A | O6A | 129.7° | 133.6° |
| C8A | O7 | C6A | C9A | 13.3° | 25.5° |
| O7 | C8A | C9 | C9A | 41.0° | 0.5° |
| O7 | C8A | C9 | H91C | 139.0° | 179.5° |
| C8A | O7 | C6A | H6A | 110.3° | 98.3° |
| C8A | C9 | C9A | C9B | 142.5° | 91.8° |
| C9 | C8A | O7 | C6A | 34.5° | 17.7° |
| C8A | C9 | C9A | C6A | 31.9° | 14.9° |
| C8A | C9 | C9A | H91C | 180.0° | 180.0° |
| C8A | C9 | C9A | H9A | 94.6° | 139.0° |
| C5A | C9B | C10 | C9A | 177.9° | 179.5° |
| C9B | C5A | O6A | C6A | 7.7° | 18.7° |
| C5A | C9B | C9A | C6A | 5.2° | 14.9° |
| C9B | C5A | O6A | C5B | 178.7° | 179.5° |
| C9B | C5A | C5B | C4B | 1.0° | 0.5° |
| C5A | C9B | C10 | C4A | 2.2° | 2.0° |
| C5A | C9B | C10 | O10 | 179.4° | 176.2° |
| C5A | C9B | C9A | C9 | 106.9° | 121.5° |
| C5A | C9B | C9A | H9A | 131.4° | 108.8° |
| C9B | C5A | C5B | H5B | 179.0° | 179.5° |
| C10 | C9B | C9A | C6A | 172.9° | 164.6° |
| C10 | C9B | C5A | O6A | 179.5° | 179.3° |
| C10 | C9B | C5A | C5B | 1.6° | 0.2° |
| C9B | C10 | C4A | C4B | 2.2° | 3.1° |
| C9B | C10 | C4A | O10 | 178.3° | 178.2° |
| C9B | C10 | C4A | C3A | 179.4° | 176.4° |
| C9B | C10 | O10 | C11 | 176.9° | 154.2° |
| C10 | C9B | C9A | C9 | 75.0° | 58.0° |
| C10 | C9B | C9A | H9A | 46.7° | 71.6° |
| C9B | C9A | C6A | O7 | 130.2° | 88.8° |
| C9B | C9A | C6A | O6A | 9.4° | 24.6° |
| C9B | C9A | C6A | C9 | 117.5° | 112.3° |
| C9B | C9A | C6A | H9A | 121.7° | 123.4° |
| C9A | C9B | C5A | O6A | 1.2° | 1.1° |
| C9A | C9B | C5A | C5B | 179.9° | 179.3° |
| C9A | C9B | C10 | C4A | 179.9° | 177.4° |
| C9A | C9B | C10 | O10 | 1.5° | 4.3° |
| C9B | C9A | C9 | H9A | 122.9° | 129.2° |
| C9B | C9A | C9 | H91C | 37.5° | 88.2° |
| C9B | C9A | C6A | H6A | 110.4° | 148.3° |
| O7 | C6A | O6A | C9A | 116.6° | 107.4° |
| O7 | C6A | O6A | H6A | 119.7° | 128.1° |
| O7 | C6A | C9A | H6A | 119.5° | 123.0° |
| O7 | C6A | O6A | C5A | 127.3° | 80.2° |
| O7 | C6A | C9A | C9 | 12.7° | 23.6° |
| C6A | O7 | C8A | H8A1 | 145.4° | 162.1° |
| O7 | C6A | C9A | H9A | 108.1° | 147.8° |
| O6A | C6A | C9A | H6A | 119.8° | 123.7° |
| C6A | O6A | C5A | C5B | 173.6° | 161.7° |
| O6A | C6A | C9A | C9 | 108.1° | 136.9° |
| O6A | C6A | C9A | H9A | 131.1° | 98.8° |
| C9A | C6A | O6A | C5A | 10.7° | 27.1° |
| C6A | C9A | C9 | H9A | 126.5° | 124.0° |
| C6A | C9A | C9 | H91C | 148.1° | 165.1° |
| O6A | C5A | C5B | C4B | 179.7° | 180.0° |
| C5A | O6A | C6A | H6A | 112.9° | 151.6° |
| O6A | C5A | C5B | H5B | 0.3° | 0.0° |
| C5A | C5B | C4B | H5B | 180.0° | 179.9° |
| C5A | C5B | C4B | O4 | 179.7° | 179.3° |
| C5A | C5B | C4B | C4A | 1.0° | 0.6° |
| C5B | C4B | O4 | C4A | 179.3° | 179.9° |
| C5B | C4B | O4 | CM | 22.2° | 0.0° |
| C5B | C4B | C4A | C10 | 1.6° | 2.4° |
| C5B | C4B | C4A | C3A | 178.7° | 177.1° |
| O4 | C4B | C4A | C10 | 179.1° | 177.5° |
| O4 | C4B | C4A | C3A | 2.0° | 2.9° |
| O4 | C4B | C5B | H5B | 0.3° | 0.7° |
| C4B | O4 | CM | HM1C | 44.8° | 60.1° |
| C4B | O4 | CM | HM2C | 164.8° | 180.0° |
| C4B | O4 | CM | HM3C | 75.2° | 60.0° |
| C4A | C4B | O4 | CM | 158.5° | 180.0° |
| C4B | C4A | C10 | C3A | 177.2° | 179.6° |
| C4B | C4A | C10 | O10 | 179.5° | 175.1° |
| C4B | C4A | C3A | C12 | 174.4° | 172.1° |
| C4B | C4A | C3A | C3 | 1.9° | 8.1° |
| C4A | C4B | C5B | H5B | 179.0° | 179.3° |
| O4 | CM | HM1C | HM2C | 120.0° | 120.0° |
| O4 | CM | HM1C | HM3C | 120.0° | 120.0° |
| O4 | CM | HM2C | HM3C | 120.0° | 120.0° |
| C4A | C10 | O10 | C11 | 4.7° | 27.6° |
| C10 | C4A | C3A | C12 | 2.7° | 7.5° |
| C10 | C4A | C3A | C3 | 175.3° | 172.3° |
| C3A | C4A | C10 | O10 | 2.3° | 5.4° |
| C4A | C3A | C12 | C11 | 5.1° | 0.7° |
| C4A | C3A | C12 | C3 | 173.8° | 179.8° |
| C4A | C3A | C12 | C1 | 175.4° | 179.3° |
| C4A | C3A | C3 | C2A | 175.0° | 179.4° |
| C4A | C3A | C3 | H31C | 65.0° | 61.4° |
| C4A | C3A | C3 | H32C | 53.1° | 60.2° |
| C10 | O10 | C11 | O11 | 178.5° | 145.3° |
| C10 | O10 | C11 | C12 | 2.1° | 34.7° |
| O10 | C11 | O11 | C12 | 179.3° | 180.0° |
| O10 | C11 | C12 | C3A | 2.7° | 21.6° |
| O10 | C11 | C12 | C1 | 178.0° | 158.4° |
| O11 | C11 | C12 | C3A | 176.6° | 158.4° |
| O11 | C11 | C12 | C1 | 2.6° | 21.6° |
| C11 | C12 | C3A | C1 | 179.4° | 180.0° |
| C11 | C12 | C3A | C3 | 178.9° | 179.4° |
| C11 | C12 | C1 | C2A | 179.9° | 179.6° |
| C11 | C12 | C1 | O1 | 0.0° | 0.5° |
| C12 | C3A | C3 | C2A | 1.9° | 0.4° |
| C3A | C12 | C1 | C2A | 0.8° | 0.4° |
| C3A | C12 | C1 | O1 | 179.3° | 179.5° |
| C12 | C3A | C3 | H31C | 121.9° | 118.7° |
| C12 | C3A | C3 | H32C | 120.0° | 119.6° |
| C1 | C12 | C3A | C3 | 1.7° | 0.6° |
| C12 | C1 | C2A | C3 | 0.4° | 0.2° |
| C12 | C1 | C2A | O1 | 179.9° | 179.9° |
| C12 | C1 | C2A | H2A1 | 119.7° | 118.8° |
| C12 | C1 | C2A | H2A2 | 122.3° | 119.1° |
| C3A | C3 | C2A | H31C | 120.0° | 119.2° |
| C3A | C3 | C2A | H32C | 121.8° | 119.1° |
| C3A | C3 | C2A | C1 | 1.3° | 0.2° |
| C3A | C3 | H31C | H32C | 122.0° | 121.7° |
| C3A | C3 | C2A | H2A1 | 118.7° | 119.1° |
| C3A | C3 | C2A | H2A2 | 123.2° | 118.8° |
| C3 | C2A | C1 | H2A1 | 120.0° | 118.9° |
| C3 | C2A | C1 | H2A2 | 122.0° | 119.0° |
| C3 | C2A | C1 | O1 | 179.5° | 179.8° |
| C2A | C3 | H31C | H32C | 122.0° | 121.7° |
| C3 | C2A | H2A1 | H2A2 | 122.2° | 122.1° |
| C1 | C2A | C3 | H31C | 121.3° | 119.0° |
| C1 | C2A | C3 | H32C | 120.6° | 119.3° |
| C1 | C2A | H2A1 | H2A2 | 122.1° | 122.1° |
| O1 | C1 | C2A | H2A1 | 60.5° | 61.3° |
| O1 | C1 | C2A | H2A2 | 57.6° | 60.8° |
| C9A | C9 | C8A | H8A1 | 139.0° | 179.2° |
| C9 | C9A | C6A | H6A | 132.2° | 99.4° |
| H8A1 | C8A | C9 | H91C | 41.0° | 0.7° |
| H91C | C9 | C9A | H9A | 85.4° | 41.0° |
| H9A | C9A | C6A | H6A | 11.3° | 24.9° |
| HM1C | CM | HM2C | HM3C | 120.0° | 120.0° |
| H31C | C3 | C2A | H2A1 | 1.3° | 0.1° |
| H31C | C3 | C2A | H2A2 | 116.8° | 122.0° |
| H32C | C3 | C2A | H2A1 | 119.5° | 121.8° |
| H32C | C3 | C2A | H2A2 | 1.4° | 0.3° |
