A1BH4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| C09 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.53Å | |
| C11 | C10 | doub | 1.37Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.37Å | 1.43Å | Aromatic |
| C13 | C12 | doub | 1.37Å | 1.40Å | Aromatic |
| S14 | C13 | sing | 1.76Å | 1.69Å | Aromatic |
| C15 | C13 | sing | 1.46Å | 1.52Å | |
| O16 | C15 | sing | 1.35Å | 1.26Å | |
| O17 | C15 | doub | 1.22Å | 1.26Å | |
| C03 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | S14 | sing | 1.76Å | 1.69Å | Aromatic |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| O16 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 111.1° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C01 | C02 | H5 | 109.0° | 109.5° |
| C01 | C02 | H4 | 109.0° | 109.5° |
| C02 | C03 | C04 | 120.0° | 120.1° |
| C02 | C03 | C09 | 119.5° | 120.1° |
| C03 | C02 | H5 | 109.1° | 109.4° |
| C03 | C02 | H4 | 109.1° | 109.4° |
| C03 | C04 | C05 | 119.7° | 120.2° |
| C04 | C03 | C09 | 120.5° | 119.9° |
| C03 | C04 | H6 | 120.2° | 119.9° |
| C04 | C05 | C06 | 119.9° | 120.2° |
| C05 | C04 | H6 | 120.1° | 119.9° |
| C04 | C05 | H7 | 120.1° | 119.9° |
| C05 | C06 | C07 | 120.4° | 120.2° |
| C06 | C05 | H7 | 120.0° | 119.9° |
| C05 | C06 | H8 | 119.8° | 119.9° |
| C06 | C07 | C08 | 119.6° | 120.1° |
| C06 | C07 | C09 | 119.8° | 119.8° |
| C07 | C06 | H8 | 119.8° | 119.9° |
| C08 | C07 | C09 | 120.6° | 120.1° |
| C07 | C08 | H9 | 109.5° | 109.5° |
| C07 | C08 | H11 | 109.5° | 109.5° |
| C07 | C08 | H10 | 109.5° | 109.5° |
| C07 | C09 | C10 | 120.8° | 120.1° |
| C07 | C09 | C03 | 119.8° | 119.7° |
| C09 | C10 | C11 | 127.9° | 125.1° |
| C10 | C09 | C03 | 119.4° | 120.2° |
| C09 | C10 | S14 | 125.4° | 125.2° |
| C10 | C11 | C12 | 113.4° | 114.8° |
| C11 | C10 | S14 | 106.6° | 109.7° |
| C10 | C11 | H12 | 123.3° | 122.6° |
| C11 | C12 | C13 | 114.5° | 114.7° |
| C12 | C11 | H12 | 123.3° | 122.6° |
| C11 | C12 | H13 | 122.7° | 122.7° |
| C12 | C13 | S14 | 106.2° | 109.6° |
| C12 | C13 | C15 | 127.6° | 125.2° |
| C13 | C12 | H13 | 122.7° | 122.6° |
| S14 | C13 | C15 | 126.2° | 125.1° |
| C13 | S14 | C10 | 99.2° | 91.2° |
| C13 | C15 | O16 | 119.3° | 120.1° |
| C13 | C15 | O17 | 120.3° | 120.0° |
| O16 | C15 | O17 | 120.4° | 120.0° |
| C15 | O16 | H14 | 109.5° | 114.1° |
| H3 | C01 | H2 | 109.5° | 109.5° |
| H3 | C01 | H1 | 109.5° | 109.5° |
| H2 | C01 | H1 | 109.5° | 109.5° |
| H5 | C02 | H4 | 109.5° | 109.5° |
| H9 | C08 | H11 | 109.5° | 109.4° |
| H9 | C08 | H10 | 109.5° | 109.4° |
| H11 | C08 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H5 | 120.2° | 120.0° |
| C01 | C02 | C03 | H4 | 120.2° | 120.0° |
| C01 | C02 | C03 | C04 | 92.0° | 94.7° |
| C01 | C02 | C03 | C09 | 87.2° | 85.0° |
| C02 | C01 | H3 | H2 | 120.0° | 120.0° |
| C02 | C01 | H3 | H1 | 120.0° | 120.0° |
| C02 | C01 | H2 | H1 | 120.0° | 120.0° |
| C01 | C02 | H5 | H4 | 119.2° | 120.0° |
| C02 | C03 | C04 | C09 | 179.1° | 179.7° |
| C02 | C03 | C04 | C05 | 180.0° | 180.0° |
| C02 | C03 | C09 | C07 | 179.6° | 179.7° |
| C02 | C03 | C09 | C10 | 1.3° | 0.0° |
| C03 | C02 | C01 | H3 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H1 | 60.0° | 180.0° |
| C03 | C02 | H5 | H4 | 119.3° | 120.0° |
| C02 | C03 | C04 | H6 | 0.0° | 0.0° |
| C03 | C04 | C05 | H6 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.3° | 0.1° |
| C04 | C03 | C09 | C07 | 1.3° | 0.6° |
| C04 | C03 | C09 | C10 | 179.5° | 179.6° |
| C04 | C03 | C02 | H5 | 28.3° | 145.3° |
| C04 | C03 | C02 | H4 | 147.8° | 25.3° |
| C03 | C04 | C05 | H7 | 179.7° | 179.9° |
| C04 | C05 | C06 | H7 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.2° | 0.1° |
| C05 | C04 | C03 | C09 | 0.8° | 0.3° |
| C04 | C05 | C06 | H8 | 179.8° | 180.0° |
| C05 | C06 | C07 | H8 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 179.8° | 180.0° |
| C05 | C06 | C07 | C09 | 0.7° | 0.3° |
| C06 | C05 | C04 | H6 | 179.7° | 180.0° |
| C06 | C07 | C08 | C09 | 179.1° | 179.7° |
| C06 | C07 | C09 | C10 | 179.4° | 179.7° |
| C06 | C07 | C09 | C03 | 1.2° | 0.6° |
| C07 | C06 | C05 | H7 | 179.8° | 180.0° |
| C06 | C07 | C08 | H9 | 90.4° | 90.0° |
| C06 | C07 | C08 | H11 | 149.5° | 150.1° |
| C06 | C07 | C08 | H10 | 29.6° | 30.0° |
| C08 | C07 | C09 | C10 | 1.4° | 0.1° |
| C08 | C07 | C09 | C03 | 179.7° | 179.7° |
| C08 | C07 | C06 | H8 | 0.2° | 0.1° |
| C07 | C08 | H9 | H11 | 120.0° | 120.0° |
| C07 | C08 | H9 | H10 | 120.0° | 120.0° |
| C07 | C08 | H11 | H10 | 120.0° | 120.0° |
| C07 | C09 | C10 | C03 | 178.2° | 179.8° |
| C07 | C09 | C10 | C11 | 106.4° | 64.5° |
| C07 | C09 | C10 | S14 | 74.4° | 115.2° |
| C09 | C07 | C06 | H8 | 179.3° | 179.8° |
| C09 | C07 | C08 | H9 | 90.4° | 89.7° |
| C09 | C07 | C08 | H11 | 29.6° | 30.2° |
| C09 | C07 | C08 | H10 | 149.5° | 150.3° |
| C09 | C10 | C11 | S14 | 179.3° | 179.8° |
| C09 | C10 | C11 | C12 | 179.4° | 180.0° |
| C09 | C10 | S14 | C13 | 179.6° | 179.9° |
| C09 | C10 | C11 | H12 | 0.6° | 0.1° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | S14 | C13 | 0.2° | 0.3° |
| C11 | C10 | C09 | C03 | 75.4° | 115.3° |
| C10 | C11 | C12 | H13 | 179.8° | 179.7° |
| C11 | C12 | C13 | H13 | 180.0° | 179.7° |
| C11 | C12 | C13 | S14 | 0.4° | 0.2° |
| C11 | C12 | C13 | C15 | 179.7° | 180.0° |
| C12 | C11 | C10 | S14 | 0.0° | 0.2° |
| C12 | C13 | S14 | C15 | 179.9° | 179.8° |
| C12 | C13 | C15 | O16 | 176.2° | 180.0° |
| C12 | C13 | C15 | O17 | 3.7° | 0.0° |
| C12 | C13 | S14 | C10 | 0.4° | 0.3° |
| C13 | C12 | C11 | H12 | 179.8° | 180.0° |
| S14 | C13 | C15 | O16 | 4.0° | 0.2° |
| S14 | C13 | C15 | O17 | 176.2° | 179.7° |
| S14 | C13 | C12 | H13 | 179.6° | 180.0° |
| C13 | C15 | O16 | O17 | 179.9° | 180.0° |
| C15 | C13 | S14 | C10 | 179.7° | 179.9° |
| C15 | C13 | C12 | H13 | 0.3° | 0.2° |
| C13 | C15 | O16 | H14 | 179.9° | 180.0° |
| O17 | C15 | O16 | H14 | 0.0° | 0.0° |
| C03 | C09 | C10 | S14 | 103.9° | 65.0° |
| C09 | C03 | C02 | H5 | 152.6° | 35.0° |
| C09 | C03 | C02 | H4 | 33.1° | 155.0° |
| C09 | C03 | C04 | H6 | 179.2° | 179.7° |
| S14 | C10 | C11 | H12 | 180.0° | 179.8° |
| H3 | C01 | H2 | H1 | 120.0° | 120.0° |
| H3 | C01 | C02 | H5 | 59.7° | 60.0° |
| H3 | C01 | C02 | H4 | 59.8° | 180.0° |
| H2 | C01 | C02 | H5 | 60.3° | 180.0° |
| H2 | C01 | C02 | H4 | 179.8° | 60.0° |
| H1 | C01 | C02 | H5 | 179.7° | 60.0° |
| H1 | C01 | C02 | H4 | 60.2° | 60.0° |
| H6 | C04 | C05 | H7 | 0.3° | 0.0° |
| H7 | C05 | C06 | H8 | 0.3° | 0.1° |
| H9 | C08 | H11 | H10 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 0.2° | 0.3° |
