A1CO3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | O07 | sing | 1.43Å | 1.40Å | |
| C06 | C04 | sing | 1.53Å | 1.53Å | |
| F13 | C12 | sing | 1.40Å | 1.36Å | |
| O05 | C04 | sing | 1.43Å | 1.40Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| F14 | C12 | sing | 1.40Å | 1.37Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C12 | F15 | sing | 1.40Å | 1.37Å | |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | N02 | sing | 1.46Å | 1.45Å | |
| N17 | C08 | doub | 1.32Å | 1.32Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | N02 | sing | 1.39Å | 1.45Å | |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| O05 | H12 | sing | 0.97Å | 0.95Å | |
| O07 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | C06 | C04 | 108.4° | 109.4° |
| O07 | C06 | H8 | 109.8° | 109.5° |
| O07 | C06 | H9 | 109.7° | 109.5° |
| C06 | O07 | H13 | 109.5° | 114.0° |
| C06 | C04 | O05 | 108.0° | 109.5° |
| C06 | C04 | C03 | 112.7° | 109.5° |
| C06 | C04 | H7 | 108.8° | 109.5° |
| C04 | C06 | H8 | 109.7° | 109.4° |
| C04 | C06 | H9 | 109.8° | 109.4° |
| F13 | C12 | F14 | 109.5° | 109.5° |
| F13 | C12 | C11 | 109.5° | 109.5° |
| F13 | C12 | F15 | 109.4° | 109.4° |
| O05 | C04 | C03 | 108.2° | 109.5° |
| O05 | C04 | H7 | 110.5° | 109.4° |
| C04 | O05 | H12 | 109.5° | 114.0° |
| C04 | C03 | N02 | 110.7° | 109.5° |
| C04 | C03 | H5 | 109.2° | 109.5° |
| C04 | C03 | H6 | 109.2° | 109.5° |
| C03 | C04 | H7 | 108.7° | 109.5° |
| F14 | C12 | C11 | 109.5° | 109.5° |
| F14 | C12 | F15 | 109.5° | 109.5° |
| C11 | C12 | F15 | 109.4° | 109.5° |
| C12 | C11 | C16 | 120.1° | 120.3° |
| C12 | C11 | C10 | 120.1° | 120.3° |
| C16 | C11 | C10 | 119.9° | 119.3° |
| C11 | C16 | N17 | 121.1° | 120.9° |
| C11 | C16 | H11 | 119.4° | 119.6° |
| C11 | C10 | C09 | 117.1° | 118.5° |
| C11 | C10 | H1 | 121.5° | 120.8° |
| C16 | N17 | C08 | 120.9° | 121.6° |
| N17 | C16 | H11 | 119.4° | 119.5° |
| C10 | C09 | C08 | 120.3° | 119.1° |
| C09 | C10 | H1 | 121.4° | 120.7° |
| C10 | C09 | H10 | 119.8° | 120.5° |
| C03 | N02 | C08 | 120.0° | 120.0° |
| C03 | N02 | C01 | 120.0° | 120.0° |
| N02 | C03 | H5 | 109.2° | 109.5° |
| N02 | C03 | H6 | 109.2° | 109.5° |
| N17 | C08 | C09 | 120.7° | 120.6° |
| N17 | C08 | N02 | 119.5° | 119.7° |
| C09 | C08 | N02 | 119.8° | 119.7° |
| C08 | C09 | H10 | 119.9° | 120.4° |
| C08 | N02 | C01 | 120.0° | 120.0° |
| N02 | C01 | H2 | 109.5° | 109.4° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C01 | H4 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.4° |
| H8 | C06 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | C06 | C04 | H8 | 119.9° | 120.0° |
| O07 | C06 | C04 | H9 | 119.8° | 120.0° |
| O07 | C06 | C04 | O05 | 146.9° | 65.0° |
| O07 | C06 | C04 | C03 | 27.4° | 175.0° |
| O07 | C06 | C04 | H7 | 93.2° | 55.0° |
| O07 | C06 | H8 | H9 | 120.5° | 120.1° |
| C06 | C04 | O05 | C03 | 122.2° | 120.0° |
| C06 | C04 | O05 | H7 | 118.8° | 120.0° |
| C06 | C04 | C03 | H7 | 120.7° | 120.0° |
| C06 | C04 | C03 | N02 | 158.9° | 180.0° |
| C06 | C04 | C03 | H5 | 38.7° | 60.0° |
| C06 | C04 | C03 | H6 | 80.9° | 60.0° |
| C04 | C06 | H8 | H9 | 120.5° | 119.9° |
| C06 | C04 | O05 | H12 | 180.0° | 60.0° |
| C04 | C06 | O07 | H13 | 180.0° | 180.0° |
| F13 | C12 | F14 | C11 | 120.1° | 120.0° |
| F13 | C12 | F14 | F15 | 120.0° | 120.0° |
| F13 | C12 | C11 | F15 | 120.0° | 120.0° |
| F13 | C12 | C11 | C16 | 60.7° | 120.0° |
| F13 | C12 | C11 | C10 | 119.4° | 60.0° |
| O05 | C04 | C03 | H7 | 120.0° | 120.0° |
| O05 | C04 | C03 | N02 | 39.6° | 60.0° |
| O05 | C04 | C03 | H5 | 80.6° | 60.0° |
| O05 | C04 | C03 | H6 | 159.8° | 180.0° |
| O05 | C04 | C06 | H8 | 93.3° | 175.0° |
| O05 | C04 | C06 | H9 | 27.1° | 55.0° |
| C04 | C03 | N02 | H5 | 120.2° | 120.0° |
| C04 | C03 | N02 | H6 | 120.2° | 120.0° |
| C04 | C03 | N02 | C08 | 127.5° | 90.0° |
| C04 | C03 | N02 | C01 | 52.4° | 90.0° |
| C04 | C03 | H5 | H6 | 119.5° | 120.0° |
| C03 | C04 | C06 | H8 | 147.3° | 55.0° |
| C03 | C04 | C06 | H9 | 92.4° | 65.0° |
| C03 | C04 | O05 | H12 | 57.7° | 60.0° |
| F14 | C12 | C11 | F15 | 120.0° | 120.0° |
| F14 | C12 | C11 | C16 | 179.2° | 120.0° |
| F14 | C12 | C11 | C10 | 0.7° | 60.0° |
| C12 | C11 | C16 | C10 | 179.9° | 180.0° |
| C12 | C11 | C16 | N17 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 0.0° | 0.3° |
| C12 | C11 | C16 | H11 | 0.0° | 0.1° |
| F15 | C12 | C11 | C16 | 59.3° | 0.1° |
| F15 | C12 | C11 | C10 | 120.6° | 180.0° |
| C11 | C16 | N17 | H11 | 180.0° | 179.9° |
| C16 | C11 | C10 | C09 | 0.1° | 0.0° |
| C11 | C16 | N17 | C08 | 0.1° | 0.4° |
| C16 | C11 | C10 | H1 | 179.9° | 179.8° |
| C10 | C11 | C16 | N17 | 0.1° | 0.1° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | C08 | 0.0° | 0.3° |
| C11 | C10 | C09 | H10 | 180.0° | 179.8° |
| C10 | C11 | C16 | H11 | 179.9° | 180.0° |
| C16 | N17 | C08 | C09 | 0.1° | 0.7° |
| C16 | N17 | C08 | N02 | 180.0° | 180.0° |
| C10 | C09 | C08 | N17 | 0.0° | 0.7° |
| C10 | C09 | C08 | H10 | 180.0° | 179.9° |
| C10 | C09 | C08 | N02 | 180.0° | 180.0° |
| C03 | N02 | C08 | N17 | 29.6° | 174.4° |
| C03 | N02 | C08 | C09 | 150.4° | 4.9° |
| C03 | N02 | C08 | C01 | 179.9° | 180.0° |
| C03 | N02 | C01 | H2 | 180.0° | 90.0° |
| C03 | N02 | C01 | H3 | 60.0° | 150.0° |
| C03 | N02 | C01 | H4 | 60.0° | 30.0° |
| N02 | C03 | H5 | H6 | 119.5° | 120.0° |
| N02 | C03 | C04 | H7 | 80.4° | 60.0° |
| N17 | C08 | C09 | N02 | 180.0° | 179.3° |
| N17 | C08 | N02 | C01 | 150.6° | 5.7° |
| N17 | C08 | C09 | H10 | 180.0° | 179.4° |
| C08 | N17 | C16 | H11 | 179.9° | 179.6° |
| C09 | C08 | N02 | C01 | 29.5° | 175.0° |
| C08 | C09 | C10 | H1 | 180.0° | 179.9° |
| C08 | N02 | C01 | H2 | 0.1° | 90.0° |
| C08 | N02 | C01 | H3 | 120.1° | 30.0° |
| C08 | N02 | C01 | H4 | 119.9° | 150.0° |
| C08 | N02 | C03 | H5 | 7.3° | 30.0° |
| C08 | N02 | C03 | H6 | 112.3° | 149.9° |
| N02 | C08 | C09 | H10 | 0.0° | 0.1° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | N02 | C03 | H5 | 172.6° | 150.0° |
| C01 | N02 | C03 | H6 | 67.8° | 30.0° |
| H1 | C10 | C09 | H10 | 0.0° | 0.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.1° |
| H5 | C03 | C04 | H7 | 159.4° | 180.0° |
| H6 | C03 | C04 | H7 | 39.7° | 60.0° |
| H7 | C04 | C06 | H8 | 26.6° | 65.0° |
| H7 | C04 | C06 | H9 | 147.0° | 175.0° |
| H7 | C04 | O05 | H12 | 61.2° | 180.0° |
| H8 | C06 | O07 | H13 | 60.1° | 60.0° |
| H9 | C06 | O07 | H13 | 60.2° | 60.1° |
