A1BH3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C15 | doub | 1.22Å | 1.26Å | |
| C15 | O16 | sing | 1.35Å | 1.25Å | |
| C15 | C13 | sing | 1.46Å | 1.51Å | |
| C12 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.37Å | 1.42Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.69Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.40Å | Aromatic |
| S14 | C10 | sing | 1.76Å | 1.69Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.51Å | |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C09 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C02 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | F05 | sing | 1.35Å | 1.36Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| O16 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C15 | O16 | 122.1° | 120.0° |
| O17 | C15 | C13 | 119.0° | 120.0° |
| O16 | C15 | C13 | 118.9° | 120.0° |
| C15 | O16 | H11 | 109.5° | 114.0° |
| C15 | C13 | C12 | 124.6° | 125.2° |
| C15 | C13 | S14 | 129.2° | 125.2° |
| C13 | C12 | C11 | 116.1° | 114.7° |
| C12 | C13 | S14 | 106.2° | 109.6° |
| C13 | C12 | H10 | 122.0° | 122.7° |
| C12 | C11 | C10 | 111.6° | 114.8° |
| C12 | C11 | H9 | 124.2° | 122.7° |
| C11 | C12 | H10 | 121.9° | 122.6° |
| C13 | S14 | C10 | 97.6° | 91.1° |
| C11 | C10 | S14 | 108.4° | 109.7° |
| C11 | C10 | C09 | 124.8° | 125.2° |
| C10 | C11 | H9 | 124.2° | 122.5° |
| S14 | C10 | C09 | 126.7° | 125.1° |
| C10 | C09 | C07 | 119.3° | 120.1° |
| C10 | C09 | C02 | 119.3° | 120.1° |
| C08 | C07 | C09 | 120.8° | 120.0° |
| C08 | C07 | C06 | 120.1° | 120.1° |
| C07 | C08 | H6 | 109.5° | 109.4° |
| C07 | C08 | H7 | 109.5° | 109.5° |
| C07 | C08 | H8 | 109.5° | 109.4° |
| C01 | C02 | C09 | 121.5° | 120.1° |
| C01 | C02 | C03 | 119.2° | 120.1° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C07 | C09 | C02 | 121.4° | 119.8° |
| C09 | C07 | C06 | 119.0° | 119.9° |
| C09 | C02 | C03 | 119.3° | 119.9° |
| C07 | C06 | C04 | 119.6° | 120.1° |
| C07 | C06 | H5 | 120.2° | 120.0° |
| C02 | C03 | C04 | 119.3° | 120.1° |
| C02 | C03 | H4 | 120.3° | 119.9° |
| C06 | C04 | C03 | 121.3° | 120.3° |
| C06 | C04 | F05 | 119.1° | 119.9° |
| C04 | C06 | H5 | 120.2° | 119.9° |
| C03 | C04 | F05 | 119.7° | 119.9° |
| C04 | C03 | H4 | 120.3° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.4° | 109.5° |
| H6 | C08 | H8 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C15 | O16 | C13 | 178.0° | 180.0° |
| O17 | C15 | C13 | C12 | 11.3° | 0.4° |
| O17 | C15 | C13 | S14 | 168.6° | 180.0° |
| O17 | C15 | O16 | H11 | 0.0° | 0.0° |
| O16 | C15 | C13 | C12 | 166.8° | 179.6° |
| O16 | C15 | C13 | S14 | 13.3° | 0.1° |
| C15 | C13 | C12 | S14 | 179.9° | 179.7° |
| C15 | C13 | C12 | C11 | 179.0° | 179.9° |
| C15 | C13 | S14 | C10 | 179.1° | 180.0° |
| C15 | C13 | C12 | H10 | 1.0° | 0.3° |
| C13 | C15 | O16 | H11 | 178.0° | 180.0° |
| C13 | C12 | C11 | H10 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.6° | 0.0° |
| C12 | C13 | S14 | C10 | 1.0° | 0.3° |
| C13 | C12 | C11 | H9 | 179.4° | 179.9° |
| C11 | C12 | C13 | S14 | 1.1° | 0.2° |
| C12 | C11 | C10 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | S14 | 0.2° | 0.2° |
| C12 | C11 | C10 | C09 | 179.9° | 180.0° |
| C13 | S14 | C10 | C11 | 0.7° | 0.3° |
| C13 | S14 | C10 | C09 | 179.4° | 179.9° |
| S14 | C13 | C12 | H10 | 178.9° | 180.0° |
| C11 | C10 | S14 | C09 | 179.9° | 179.8° |
| C11 | C10 | C09 | C07 | 73.9° | 115.0° |
| C11 | C10 | C09 | C02 | 106.1° | 65.5° |
| C10 | C11 | C12 | H10 | 179.4° | 179.8° |
| S14 | C10 | C09 | C07 | 105.9° | 65.3° |
| S14 | C10 | C09 | C02 | 74.1° | 114.2° |
| S14 | C10 | C11 | H9 | 179.8° | 179.8° |
| C10 | C09 | C07 | C08 | 0.1° | 0.2° |
| C10 | C09 | C02 | C01 | 0.1° | 0.3° |
| C10 | C09 | C07 | C02 | 180.0° | 179.5° |
| C10 | C09 | C07 | C06 | 179.8° | 180.0° |
| C10 | C09 | C02 | C03 | 179.8° | 180.0° |
| C09 | C10 | C11 | H9 | 0.1° | 0.0° |
| C08 | C07 | C09 | C06 | 179.7° | 179.8° |
| C08 | C07 | C09 | C02 | 179.8° | 179.7° |
| C08 | C07 | C06 | C04 | 180.0° | 179.9° |
| C08 | C07 | C06 | H5 | 0.1° | 0.1° |
| C07 | C08 | H6 | H7 | 120.0° | 120.0° |
| C07 | C08 | H6 | H8 | 120.0° | 119.9° |
| C07 | C08 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | C09 | C07 | 179.9° | 179.8° |
| C01 | C02 | C09 | C03 | 179.9° | 179.7° |
| C01 | C02 | C03 | C04 | 179.8° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 0.2° | 0.0° |
| C07 | C09 | C02 | C03 | 0.1° | 0.5° |
| C09 | C07 | C06 | C04 | 0.3° | 0.2° |
| C09 | C07 | C06 | H5 | 179.7° | 179.8° |
| C09 | C07 | C08 | H6 | 90.2° | 89.9° |
| C09 | C07 | C08 | H7 | 149.8° | 30.2° |
| C09 | C07 | C08 | H8 | 29.8° | 150.2° |
| C02 | C09 | C07 | C06 | 0.2° | 0.5° |
| C09 | C02 | C03 | C04 | 0.3° | 0.3° |
| C09 | C02 | C01 | H1 | 89.9° | 90.3° |
| C09 | C02 | C01 | H2 | 150.0° | 29.7° |
| C09 | C02 | C01 | H3 | 30.0° | 149.7° |
| C09 | C02 | C03 | H4 | 179.7° | 179.7° |
| C07 | C06 | C04 | H5 | 180.0° | 180.0° |
| C07 | C06 | C04 | C03 | 0.4° | 0.0° |
| C07 | C06 | C04 | F05 | 179.9° | 179.9° |
| C06 | C07 | C08 | H6 | 90.2° | 90.0° |
| C06 | C07 | C08 | H7 | 29.8° | 150.0° |
| C06 | C07 | C08 | H8 | 149.8° | 29.9° |
| C02 | C03 | C04 | C06 | 0.4° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C02 | C03 | C04 | F05 | 179.9° | 180.0° |
| C03 | C02 | C01 | H1 | 90.0° | 90.0° |
| C03 | C02 | C01 | H2 | 30.0° | 150.0° |
| C03 | C02 | C01 | H3 | 150.0° | 30.0° |
| C06 | C04 | C03 | F05 | 179.5° | 180.0° |
| C06 | C04 | C03 | H4 | 179.6° | 180.0° |
| C03 | C04 | C06 | H5 | 179.6° | 180.0° |
| F05 | C04 | C03 | H4 | 0.1° | 0.0° |
| F05 | C04 | C06 | H5 | 0.1° | 0.0° |
| H1 | C01 | H2 | H3 | 119.9° | 120.0° |
| H6 | C08 | H7 | H8 | 120.0° | 120.0° |
| H9 | C11 | C12 | H10 | 0.6° | 0.2° |
