A1BI6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.56Å | 1.50Å | |
| C16 | C11 | sing | 1.58Å | 1.55Å | |
| C16 | C17 | sing | 1.57Å | 1.43Å | |
| O10 | C11 | sing | 1.43Å | 1.48Å | |
| O10 | N09 | sing | 1.41Å | 1.45Å | |
| C15 | C14 | sing | 1.55Å | 1.73Å | |
| C11 | C12 | sing | 1.55Å | 1.51Å | |
| C17 | C13 | sing | 1.57Å | 1.46Å | |
| N09 | C08 | doub | 1.28Å | 1.42Å | |
| C14 | C13 | sing | 1.56Å | 1.64Å | |
| C12 | C13 | sing | 1.56Å | 1.54Å | |
| C12 | C08 | sing | 1.51Å | 1.47Å | |
| C08 | C07 | sing | 1.48Å | 1.53Å | |
| CL1 | C02 | sing | 1.74Å | 1.79Å | |
| C07 | C02 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| CL2 | C06 | sing | 1.74Å | 1.78Å | |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C11 | 97.7° | 105.3° |
| C15 | C16 | C17 | 98.2° | 100.7° |
| C16 | C15 | C14 | 105.2° | 104.6° |
| C16 | C15 | H2 | 110.5° | 110.4° |
| C16 | C15 | H3 | 110.5° | 110.6° |
| C15 | C16 | H14 | 117.4° | 115.9° |
| C11 | C16 | C17 | 105.1° | 100.0° |
| C16 | C11 | O10 | 117.2° | 108.8° |
| C16 | C11 | C12 | 104.7° | 104.3° |
| C16 | C11 | H10 | 109.0° | 113.1° |
| C11 | C16 | H14 | 116.3° | 115.8° |
| C16 | C17 | C13 | 104.4° | 96.1° |
| C16 | C17 | H4 | 110.7° | 112.0° |
| C16 | C17 | H5 | 110.7° | 112.1° |
| C17 | C16 | H14 | 118.7° | 116.9° |
| C11 | O10 | N09 | 106.3° | 109.6° |
| O10 | C11 | C12 | 106.2° | 103.8° |
| O10 | C11 | H10 | 109.9° | 112.9° |
| O10 | N09 | C08 | 108.4° | 113.8° |
| C15 | C14 | C13 | 95.4° | 104.6° |
| C14 | C15 | H2 | 110.5° | 110.4° |
| C14 | C15 | H3 | 110.6° | 110.3° |
| C15 | C14 | H12 | 112.9° | 110.4° |
| C15 | C14 | H13 | 112.8° | 110.4° |
| C11 | C12 | C13 | 104.2° | 104.5° |
| C11 | C12 | C08 | 106.0° | 103.7° |
| C12 | C11 | H10 | 109.5° | 113.1° |
| C11 | C12 | H11 | 109.3° | 113.0° |
| C17 | C13 | C14 | 98.5° | 100.7° |
| C17 | C13 | C12 | 105.2° | 100.7° |
| C17 | C13 | H1 | 118.9° | 116.2° |
| C13 | C17 | H4 | 110.7° | 112.0° |
| C13 | C17 | H5 | 110.7° | 112.0° |
| N09 | C08 | C12 | 108.0° | 109.1° |
| N09 | C08 | C07 | 125.5° | 125.5° |
| C14 | C13 | C12 | 98.1° | 105.3° |
| C14 | C13 | H1 | 115.5° | 115.9° |
| C13 | C14 | H12 | 112.8° | 110.4° |
| C13 | C14 | H13 | 112.9° | 110.4° |
| C13 | C12 | C08 | 118.3° | 108.7° |
| C12 | C13 | H1 | 117.2° | 115.8° |
| C13 | C12 | H11 | 108.9° | 112.7° |
| C12 | C08 | C07 | 126.3° | 125.4° |
| C08 | C12 | H11 | 109.8° | 113.4° |
| C08 | C07 | C02 | 119.8° | 120.1° |
| C08 | C07 | C06 | 120.2° | 120.2° |
| CL1 | C02 | C07 | 120.0° | 120.1° |
| CL1 | C02 | C03 | 120.0° | 120.1° |
| C02 | C07 | C06 | 120.0° | 119.7° |
| C07 | C02 | C03 | 120.0° | 119.8° |
| C07 | C06 | CL2 | 120.2° | 120.1° |
| C07 | C06 | C05 | 120.0° | 119.8° |
| CL2 | C06 | C05 | 119.8° | 120.1° |
| C02 | C03 | C04 | 120.0° | 120.1° |
| C02 | C03 | H6 | 120.0° | 119.9° |
| C06 | C05 | C04 | 120.1° | 120.1° |
| C06 | C05 | H8 | 120.0° | 119.9° |
| C03 | C04 | C05 | 120.0° | 120.4° |
| C04 | C03 | H6 | 120.0° | 120.0° |
| C03 | C04 | H7 | 120.0° | 119.8° |
| C05 | C04 | H7 | 120.0° | 119.8° |
| C04 | C05 | H8 | 120.0° | 120.0° |
| H2 | C15 | H3 | 109.5° | 110.4° |
| H4 | C17 | H5 | 109.5° | 111.7° |
| H12 | C14 | H13 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C11 | C17 | 100.7° | 104.1° |
| C15 | C16 | C11 | H14 | 125.8° | 129.4° |
| C15 | C16 | C17 | H14 | 127.5° | 126.4° |
| C15 | C16 | C11 | O10 | 165.4° | 179.9° |
| C16 | C15 | C14 | H2 | 119.3° | 118.8° |
| C16 | C15 | C14 | H3 | 119.3° | 119.0° |
| C15 | C16 | C11 | C12 | 77.2° | 69.6° |
| C15 | C16 | C17 | C13 | 61.1° | 53.5° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C16 | C15 | H2 | H3 | 121.9° | 122.6° |
| C15 | C16 | C17 | H4 | 58.1° | 170.3° |
| C15 | C16 | C17 | H5 | 179.8° | 63.3° |
| C15 | C16 | C11 | H10 | 39.9° | 53.7° |
| C16 | C15 | C14 | H12 | 117.2° | 118.7° |
| C16 | C15 | C14 | H13 | 118.0° | 118.8° |
| C11 | C16 | C17 | H14 | 132.2° | 125.7° |
| C16 | C11 | O10 | C12 | 116.6° | 110.7° |
| C16 | C11 | O10 | H10 | 125.1° | 126.5° |
| C16 | C11 | O10 | N09 | 103.5° | 111.2° |
| C11 | C16 | C15 | C14 | 72.9° | 69.9° |
| C16 | C11 | C12 | H10 | 116.7° | 123.3° |
| C11 | C16 | C17 | C13 | 39.3° | 54.3° |
| C16 | C11 | C12 | C13 | 0.5° | 0.5° |
| C16 | C11 | C12 | C08 | 125.0° | 114.3° |
| C11 | C16 | C15 | H2 | 46.4° | 171.4° |
| C11 | C16 | C15 | H3 | 167.8° | 48.9° |
| C11 | C16 | C17 | H4 | 158.4° | 62.4° |
| C11 | C16 | C17 | H5 | 79.9° | 171.1° |
| C16 | C11 | C12 | H11 | 116.8° | 122.4° |
| C17 | C16 | C11 | O10 | 93.9° | 75.8° |
| C17 | C16 | C15 | C14 | 33.7° | 33.7° |
| C17 | C16 | C11 | C12 | 23.5° | 34.5° |
| C16 | C17 | C13 | H4 | 119.2° | 116.8° |
| C16 | C17 | C13 | H5 | 119.2° | 116.8° |
| C16 | C17 | C13 | C14 | 61.0° | 53.5° |
| C16 | C17 | C13 | C12 | 39.8° | 54.5° |
| C16 | C17 | C13 | H1 | 173.6° | 179.5° |
| C17 | C16 | C15 | H2 | 153.0° | 85.1° |
| C17 | C16 | C15 | H3 | 85.7° | 152.5° |
| C16 | C17 | H4 | H5 | 122.3° | 126.7° |
| C17 | C16 | C11 | H10 | 140.6° | 157.8° |
| O10 | C11 | C12 | H10 | 118.6° | 122.7° |
| C11 | O10 | N09 | C08 | 22.3° | 0.5° |
| O10 | C11 | C12 | C13 | 125.2° | 113.5° |
| O10 | C11 | C12 | C08 | 0.3° | 0.4° |
| O10 | C11 | C12 | H11 | 118.5° | 123.6° |
| O10 | C11 | C16 | H14 | 39.6° | 50.7° |
| N09 | O10 | C11 | C12 | 13.0° | 0.5° |
| O10 | N09 | C08 | C12 | 22.8° | 0.3° |
| O10 | N09 | C08 | C07 | 161.6° | 179.7° |
| N09 | O10 | C11 | H10 | 131.3° | 122.3° |
| C15 | C14 | C13 | C17 | 32.4° | 33.7° |
| C15 | C14 | C13 | H12 | 117.6° | 118.7° |
| C15 | C14 | C13 | H13 | 117.6° | 118.8° |
| C15 | C14 | C13 | C12 | 74.4° | 70.6° |
| C15 | C14 | C13 | H1 | 160.2° | 160.0° |
| C14 | C15 | H2 | H3 | 122.0° | 122.2° |
| C15 | C14 | H12 | H13 | 126.6° | 122.4° |
| C14 | C15 | C16 | H14 | 162.1° | 160.8° |
| C11 | C12 | C13 | C17 | 24.0° | 33.8° |
| C11 | C12 | C08 | N09 | 14.0° | 0.1° |
| C11 | C12 | C13 | C14 | 77.1° | 70.6° |
| C11 | C12 | C13 | C08 | 117.3° | 110.3° |
| C11 | C12 | C13 | H11 | 116.5° | 123.1° |
| C11 | C12 | C08 | H11 | 117.9° | 123.0° |
| C11 | C12 | C08 | C07 | 170.5° | 179.9° |
| C11 | C12 | C13 | H1 | 158.7° | 160.0° |
| C12 | C11 | C16 | H14 | 157.0° | 161.0° |
| C17 | C13 | C14 | C12 | 106.8° | 104.4° |
| C17 | C13 | C14 | H1 | 127.8° | 126.2° |
| C17 | C13 | C12 | H1 | 134.7° | 126.2° |
| C17 | C13 | C12 | C08 | 93.3° | 76.5° |
| C13 | C17 | H4 | H5 | 122.4° | 126.6° |
| C17 | C13 | C12 | H11 | 140.5° | 156.9° |
| C17 | C13 | C14 | H12 | 150.0° | 85.0° |
| C17 | C13 | C14 | H13 | 85.2° | 152.5° |
| C13 | C17 | C16 | H14 | 171.4° | 179.9° |
| N09 | C08 | C12 | C13 | 102.4° | 110.7° |
| N09 | C08 | C12 | C07 | 175.6° | 180.0° |
| N09 | C08 | C07 | C02 | 99.5° | 89.9° |
| N09 | C08 | C07 | C06 | 80.3° | 90.0° |
| N09 | C08 | C12 | H11 | 131.9° | 123.1° |
| C14 | C13 | C12 | H1 | 124.2° | 129.4° |
| C14 | C13 | C12 | C08 | 165.6° | 179.2° |
| C13 | C14 | C15 | H2 | 119.7° | 118.8° |
| C13 | C14 | C15 | H3 | 118.9° | 118.9° |
| C14 | C13 | C17 | H4 | 58.2° | 170.2° |
| C14 | C13 | C17 | H5 | 179.8° | 63.3° |
| C14 | C13 | C12 | H11 | 39.4° | 52.5° |
| C13 | C14 | H12 | H13 | 126.6° | 122.4° |
| C13 | C12 | C08 | H11 | 125.8° | 126.3° |
| C13 | C12 | C08 | C07 | 73.2° | 69.3° |
| C12 | C13 | C17 | H4 | 159.0° | 62.3° |
| C12 | C13 | C17 | H5 | 79.3° | 171.3° |
| C13 | C12 | C11 | H10 | 116.2° | 123.8° |
| C12 | C13 | C14 | H12 | 43.2° | 170.6° |
| C12 | C13 | C14 | H13 | 168.0° | 48.1° |
| C12 | C08 | C07 | C02 | 85.7° | 90.1° |
| C12 | C08 | C07 | C06 | 94.5° | 90.0° |
| C08 | C12 | C13 | H1 | 41.4° | 49.7° |
| C08 | C12 | C11 | H10 | 118.3° | 122.3° |
| C08 | C07 | C02 | CL1 | 0.2° | 0.3° |
| C08 | C07 | C02 | C06 | 179.8° | 179.9° |
| C08 | C07 | C06 | CL2 | 0.1° | 0.0° |
| C08 | C07 | C02 | C03 | 179.9° | 180.0° |
| C08 | C07 | C06 | C05 | 179.8° | 180.0° |
| C07 | C08 | C12 | H11 | 52.6° | 56.9° |
| CL1 | C02 | C07 | C03 | 179.9° | 179.7° |
| CL1 | C02 | C07 | C06 | 179.9° | 179.8° |
| CL1 | C02 | C03 | C04 | 180.0° | 179.7° |
| CL1 | C02 | C03 | H6 | 0.0° | 0.2° |
| C02 | C07 | C06 | CL2 | 179.9° | 180.0° |
| C02 | C07 | C06 | C05 | 0.1° | 0.0° |
| C07 | C02 | C03 | C04 | 0.1° | 0.0° |
| C07 | C02 | C03 | H6 | 179.9° | 180.0° |
| C07 | C06 | CL2 | C05 | 180.0° | 180.0° |
| C06 | C07 | C02 | C03 | 0.1° | 0.0° |
| C07 | C06 | C05 | C04 | 0.0° | 0.0° |
| C07 | C06 | C05 | H8 | 180.0° | 180.0° |
| CL2 | C06 | C05 | C04 | 180.0° | 180.0° |
| CL2 | C06 | C05 | H8 | 0.0° | 0.0° |
| C02 | C03 | C04 | H6 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C02 | C03 | C04 | H7 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | H8 | 180.0° | 180.0° |
| C06 | C05 | C04 | H7 | 179.9° | 180.0° |
| C03 | C04 | C05 | H7 | 180.0° | 180.0° |
| C03 | C04 | C05 | H8 | 179.9° | 179.9° |
| C05 | C04 | C03 | H6 | 180.0° | 180.0° |
| H1 | C13 | C17 | H4 | 67.2° | 63.7° |
| H1 | C13 | C17 | H5 | 54.4° | 62.8° |
| H1 | C13 | C12 | H11 | 84.8° | 76.9° |
| H1 | C13 | C14 | H12 | 82.2° | 41.2° |
| H1 | C13 | C14 | H13 | 42.6° | 81.2° |
| H2 | C15 | C14 | H12 | 2.2° | 0.1° |
| H2 | C15 | C14 | H13 | 122.7° | 122.4° |
| H2 | C15 | C16 | H14 | 78.6° | 42.0° |
| H3 | C15 | C14 | H12 | 123.5° | 122.3° |
| H3 | C15 | C14 | H13 | 1.3° | 0.1° |
| H3 | C15 | C16 | H14 | 42.8° | 80.4° |
| H4 | C17 | C16 | H14 | 69.4° | 63.3° |
| H5 | C17 | C16 | H14 | 52.2° | 63.2° |
| H6 | C03 | C04 | H7 | 0.0° | 0.0° |
| H7 | C04 | C05 | H8 | 0.1° | 0.0° |
| H10 | C11 | C12 | H11 | 0.0° | 0.9° |
| H10 | C11 | C16 | H14 | 85.9° | 75.7° |
