A1B4O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| O | C2 | doub | 1.21Å | 1.21Å | |
| N | C2 | sing | 1.35Å | 1.36Å | |
| N | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| O1 | C7 | doub | 1.21Å | 1.24Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | N | sing | 1.47Å | 1.47Å | |
| C1 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.32Å | Aromatic |
| F | C10 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.74Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 109.4° | 109.5° |
| C | C1 | C9 | 112.4° | 109.4° |
| C | C1 | H | 107.7° | 109.5° |
| C1 | C | H4 | 109.5° | 109.4° |
| C1 | C | H3 | 109.4° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C2 | O | 120.8° | 120.0° |
| C1 | C2 | N | 117.9° | 120.0° |
| C2 | C1 | C9 | 111.4° | 109.5° |
| C2 | C1 | H | 107.9° | 109.5° |
| O | C2 | N | 121.3° | 120.1° |
| C2 | N | C3 | 124.9° | 120.7° |
| C2 | N | C8 | 121.0° | 120.6° |
| N | C3 | C4 | 112.4° | 108.8° |
| C3 | N | C8 | 114.0° | 118.8° |
| N | C3 | H5 | 108.7° | 109.6° |
| N | C3 | H6 | 108.7° | 109.6° |
| C3 | C4 | C5 | 110.9° | 109.3° |
| C3 | C4 | H7 | 109.1° | 109.5° |
| C3 | C4 | H8 | 109.1° | 109.5° |
| C4 | C3 | H5 | 108.8° | 109.5° |
| C4 | C3 | H6 | 108.8° | 109.6° |
| C4 | C5 | C6 | 109.6° | 109.5° |
| C5 | C4 | H7 | 109.1° | 109.5° |
| C5 | C4 | H8 | 109.1° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H10 | 109.4° | 109.5° |
| C5 | C6 | C7 | 111.7° | 109.5° |
| C5 | C6 | C8 | 111.5° | 109.3° |
| C6 | C5 | H9 | 109.4° | 109.5° |
| C6 | C5 | H10 | 109.4° | 109.5° |
| C5 | C6 | H1 | 107.9° | 109.5° |
| C6 | C7 | N1 | 116.0° | 120.0° |
| C6 | C7 | O1 | 121.2° | 120.0° |
| C7 | C6 | C8 | 109.5° | 109.5° |
| C7 | C6 | H1 | 108.1° | 109.5° |
| N1 | C7 | O1 | 122.8° | 120.1° |
| C7 | N1 | H11 | 120.0° | 120.1° |
| C7 | N1 | H12 | 120.0° | 120.0° |
| C6 | C8 | N | 110.1° | 108.7° |
| C8 | C6 | H1 | 108.0° | 109.5° |
| C6 | C8 | H13 | 109.3° | 109.6° |
| C6 | C8 | H14 | 109.3° | 109.6° |
| N | C8 | H13 | 109.3° | 109.6° |
| N | C8 | H14 | 109.3° | 109.6° |
| C1 | C9 | N2 | 118.5° | 119.7° |
| C1 | C9 | C13 | 120.4° | 119.6° |
| C9 | C1 | H | 107.8° | 109.5° |
| C9 | N2 | C10 | 117.6° | 121.8° |
| N2 | C9 | C13 | 121.1° | 120.8° |
| N2 | C10 | F | 114.6° | 119.7° |
| N2 | C10 | C11 | 126.2° | 120.7° |
| F | C10 | C11 | 119.2° | 119.6° |
| C10 | C11 | C12 | 116.0° | 119.2° |
| C10 | C11 | H15 | 122.0° | 120.4° |
| C11 | C12 | C13 | 119.6° | 118.4° |
| C11 | C12 | H16 | 120.2° | 120.8° |
| C12 | C11 | H15 | 122.0° | 120.4° |
| C12 | C13 | C9 | 119.5° | 119.2° |
| C12 | C13 | CL | 119.6° | 120.4° |
| C13 | C12 | H16 | 120.2° | 120.8° |
| C9 | C13 | CL | 120.9° | 120.4° |
| H11 | N1 | H12 | 120.0° | 120.0° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.7° |
| H4 | C | H3 | 109.5° | 109.5° |
| H4 | C | H2 | 109.4° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C9 | 124.9° | 119.9° |
| C | C1 | C2 | H | 116.9° | 120.0° |
| C | C1 | C2 | O | 96.0° | 98.1° |
| C | C1 | C2 | N | 81.8° | 81.8° |
| C | C1 | C9 | H | 118.6° | 120.0° |
| C | C1 | C9 | N2 | 1.7° | 60.0° |
| C | C1 | C9 | C13 | 176.0° | 120.0° |
| C1 | C | H4 | H3 | 120.0° | 119.9° |
| C1 | C | H4 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | O | N | 177.7° | 180.0° |
| C1 | C2 | N | C3 | 1.8° | 4.9° |
| C1 | C2 | N | C8 | 175.9° | 175.1° |
| C2 | C1 | C9 | H | 118.2° | 120.1° |
| C2 | C1 | C9 | N2 | 121.5° | 59.9° |
| C2 | C1 | C9 | C13 | 60.8° | 120.0° |
| C2 | C1 | C | H4 | 180.0° | 64.2° |
| C2 | C1 | C | H3 | 60.0° | 55.8° |
| C2 | C1 | C | H2 | 60.0° | 175.9° |
| O | C2 | N | C3 | 179.6° | 175.1° |
| O | C2 | N | C8 | 1.9° | 4.9° |
| O | C2 | C1 | C9 | 28.9° | 21.8° |
| O | C2 | C1 | H | 147.1° | 141.9° |
| C2 | N | C3 | C8 | 177.8° | 180.0° |
| C2 | N | C3 | C4 | 127.7° | 126.4° |
| C2 | N | C8 | C6 | 127.3° | 126.4° |
| N | C2 | C1 | C9 | 153.3° | 158.2° |
| C2 | N | C8 | H13 | 112.6° | 113.9° |
| C2 | N | C8 | H14 | 7.2° | 6.6° |
| N | C2 | C1 | H | 35.1° | 38.1° |
| C2 | N | C3 | H5 | 111.9° | 6.6° |
| C2 | N | C3 | H6 | 7.2° | 113.8° |
| N | C3 | C4 | H5 | 120.4° | 119.8° |
| N | C3 | C4 | H6 | 120.4° | 119.8° |
| N | C3 | C4 | C5 | 53.5° | 54.7° |
| C3 | N | C8 | C6 | 54.8° | 53.6° |
| N | C3 | C4 | H7 | 173.8° | 65.3° |
| N | C3 | C4 | H8 | 66.7° | 174.6° |
| C3 | N | C8 | H13 | 65.3° | 66.1° |
| C3 | N | C8 | H14 | 174.9° | 173.4° |
| N | C3 | H5 | H6 | 118.6° | 120.4° |
| C3 | C4 | C5 | H7 | 120.2° | 120.0° |
| C3 | C4 | C5 | H8 | 120.2° | 119.9° |
| C3 | C4 | C5 | C6 | 54.4° | 61.4° |
| C4 | C3 | N | C8 | 54.5° | 53.6° |
| C3 | C4 | H7 | H8 | 119.4° | 120.1° |
| C3 | C4 | C5 | H9 | 65.6° | 58.7° |
| C3 | C4 | C5 | H10 | 174.4° | 178.6° |
| C4 | C3 | H5 | H6 | 118.7° | 120.3° |
| C4 | C5 | C6 | H9 | 120.0° | 120.0° |
| C4 | C5 | C6 | H10 | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 179.1° | 178.7° |
| C4 | C5 | C6 | C8 | 56.2° | 61.4° |
| C5 | C4 | H7 | H8 | 119.3° | 120.1° |
| C4 | C5 | H9 | H10 | 119.9° | 120.0° |
| C4 | C5 | C6 | H1 | 62.2° | 58.6° |
| C5 | C4 | C3 | H5 | 66.9° | 174.5° |
| C5 | C4 | C3 | H6 | 174.0° | 65.2° |
| C5 | C6 | C7 | C8 | 124.0° | 119.8° |
| C5 | C6 | C7 | H1 | 118.6° | 120.1° |
| C5 | C6 | C7 | N1 | 115.7° | 60.0° |
| C5 | C6 | C7 | O1 | 67.7° | 120.0° |
| C5 | C6 | C8 | H1 | 118.3° | 119.9° |
| C5 | C6 | C8 | N | 55.8° | 54.6° |
| C6 | C5 | C4 | H7 | 174.6° | 58.6° |
| C6 | C5 | C4 | H8 | 65.8° | 178.7° |
| C6 | C5 | H9 | H10 | 119.9° | 120.0° |
| C5 | C6 | C8 | H13 | 64.3° | 65.2° |
| C5 | C6 | C8 | H14 | 175.9° | 174.4° |
| C6 | C7 | N1 | O1 | 176.6° | 180.0° |
| C7 | C6 | C8 | H1 | 117.5° | 120.1° |
| C7 | C6 | C8 | N | 179.9° | 174.5° |
| C6 | C7 | N1 | H11 | 176.6° | 0.1° |
| C6 | C7 | N1 | H12 | 3.4° | 179.7° |
| C7 | C6 | C5 | H9 | 59.1° | 61.3° |
| C7 | C6 | C5 | H10 | 60.9° | 58.6° |
| C7 | C6 | C8 | H13 | 59.8° | 54.8° |
| C7 | C6 | C8 | H14 | 60.0° | 65.7° |
| N1 | C7 | C6 | C8 | 120.3° | 179.8° |
| C7 | N1 | H11 | H12 | 180.0° | 179.6° |
| N1 | C7 | C6 | H1 | 2.9° | 60.1° |
| O1 | C7 | C6 | C8 | 56.3° | 0.2° |
| O1 | C7 | N1 | H11 | 0.0° | 180.0° |
| O1 | C7 | N1 | H12 | 180.0° | 0.3° |
| O1 | C7 | C6 | H1 | 173.7° | 119.9° |
| C6 | C8 | N | H13 | 120.1° | 119.8° |
| C6 | C8 | N | H14 | 120.1° | 119.8° |
| C8 | C6 | C5 | H9 | 63.8° | 58.7° |
| C8 | C6 | C5 | H10 | 176.2° | 178.6° |
| C6 | C8 | H13 | H14 | 119.7° | 120.3° |
| N | C8 | C6 | H1 | 62.5° | 65.3° |
| N | C8 | H13 | H14 | 119.7° | 120.4° |
| C8 | N | C3 | H5 | 65.9° | 173.4° |
| C8 | N | C3 | H6 | 175.0° | 66.2° |
| C1 | C9 | N2 | C13 | 177.7° | 179.9° |
| C1 | C9 | N2 | C10 | 176.1° | 180.0° |
| C1 | C9 | C13 | C12 | 177.2° | 179.7° |
| C1 | C9 | C13 | CL | 1.4° | 0.2° |
| C9 | C1 | C | H4 | 55.6° | 175.8° |
| C9 | C1 | C | H3 | 175.7° | 64.2° |
| C9 | C1 | C | H2 | 64.4° | 55.9° |
| C9 | N2 | C10 | F | 178.2° | 179.7° |
| C9 | N2 | C10 | C11 | 1.8° | 0.0° |
| N2 | C9 | C13 | C12 | 0.5° | 0.2° |
| N2 | C9 | C13 | CL | 179.1° | 179.8° |
| N2 | C9 | C1 | H | 120.3° | 180.0° |
| N2 | C10 | F | C11 | 180.0° | 179.7° |
| N2 | C10 | C11 | C12 | 0.7° | 0.3° |
| C10 | N2 | C9 | C13 | 1.6° | 0.0° |
| N2 | C10 | C11 | H15 | 179.2° | 179.7° |
| F | C10 | C11 | C12 | 179.2° | 180.0° |
| F | C10 | C11 | H15 | 0.8° | 0.0° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.6° |
| C10 | C11 | C12 | H16 | 179.6° | 179.5° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | C9 | 0.6° | 0.5° |
| C11 | C12 | C13 | CL | 178.1° | 180.0° |
| C12 | C13 | C9 | CL | 178.6° | 179.5° |
| C13 | C12 | C11 | H15 | 179.5° | 179.5° |
| C9 | C13 | C12 | H16 | 179.5° | 179.5° |
| C13 | C9 | C1 | H | 57.4° | 0.1° |
| CL | C13 | C12 | H16 | 1.9° | 0.0° |
| H7 | C4 | C5 | H9 | 54.6° | 178.6° |
| H7 | C4 | C5 | H10 | 65.4° | 61.5° |
| H7 | C4 | C3 | H5 | 53.3° | 54.5° |
| H7 | C4 | C3 | H6 | 65.8° | 174.8° |
| H8 | C4 | C5 | H9 | 174.2° | 61.3° |
| H8 | C4 | C5 | H10 | 54.2° | 58.6° |
| H8 | C4 | C3 | H5 | 172.9° | 65.6° |
| H8 | C4 | C3 | H6 | 53.8° | 54.7° |
| H9 | C5 | C6 | H1 | 177.8° | 178.6° |
| H10 | C5 | C6 | H1 | 57.8° | 61.4° |
| H1 | C6 | C8 | H13 | 177.4° | 174.9° |
| H1 | C6 | C8 | H14 | 57.6° | 54.5° |
| H16 | C12 | C11 | H15 | 0.4° | 0.5° |
| H | C1 | C | H4 | 63.0° | 55.9° |
| H | C1 | C | H3 | 57.0° | 175.8° |
| H | C1 | C | H2 | 177.0° | 64.1° |
| H4 | C | H3 | H2 | 120.0° | 120.1° |
