A1I6V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | C12 | sing | 1.50Å | 1.49Å | |
| C11 | C10 | doub | 1.30Å | 1.52Å | |
| C12 | C3 | sing | 1.50Å | 1.44Å | |
| C10 | C5 | sing | 1.50Å | 1.56Å | |
| O3 | C8 | doub | 1.21Å | 1.22Å | |
| C3 | C2 | sing | 1.46Å | 1.49Å | |
| C3 | C4 | doub | 1.32Å | 1.55Å | |
| C5 | C8 | sing | 1.51Å | 1.57Å | |
| C5 | C4 | sing | 1.50Å | 1.51Å | |
| C5 | C6 | sing | 1.51Å | 1.55Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C2 | O1 | doub | 1.21Å | 1.16Å | |
| O2 | C6 | doub | 1.21Å | 1.21Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 122.7° | 109.1° |
| C13 | C12 | C3 | 116.6° | 109.4° |
| C13 | C12 | H15 | 95.8° | 109.1° |
| C12 | C13 | H16 | 109.5° | 109.5° |
| C12 | C13 | H17 | 109.5° | 109.4° |
| C12 | C13 | H18 | 109.5° | 109.5° |
| C12 | C11 | C10 | 117.4° | 123.3° |
| C11 | C12 | C3 | 117.6° | 111.2° |
| C12 | C11 | H14 | 121.3° | 118.4° |
| C11 | C12 | H15 | 95.9° | 109.2° |
| C11 | C10 | C5 | 115.7° | 123.1° |
| C11 | C10 | H13 | 122.2° | 118.5° |
| C10 | C11 | H14 | 121.3° | 118.3° |
| C12 | C3 | C2 | 126.5° | 118.7° |
| C12 | C3 | C4 | 117.7° | 122.6° |
| C3 | C12 | H15 | 96.1° | 108.7° |
| C10 | C5 | C8 | 111.0° | 109.1° |
| C10 | C5 | C4 | 110.9° | 111.2° |
| C10 | C5 | C6 | 110.1° | 109.1° |
| C5 | C10 | H13 | 122.1° | 118.4° |
| O3 | C8 | C5 | 128.3° | 120.0° |
| O3 | C8 | C9 | 118.7° | 120.0° |
| C2 | C3 | C4 | 115.4° | 118.8° |
| C3 | C2 | C1 | 129.2° | 120.0° |
| C3 | C2 | O1 | 115.8° | 120.1° |
| C3 | C4 | C5 | 115.3° | 122.5° |
| C3 | C4 | H5 | 122.4° | 118.8° |
| C8 | C5 | C4 | 106.8° | 109.1° |
| C8 | C5 | C6 | 103.5° | 109.1° |
| C5 | C8 | C9 | 113.0° | 120.0° |
| C4 | C5 | C6 | 114.3° | 109.1° |
| C5 | C4 | H5 | 122.4° | 118.7° |
| C5 | C6 | O2 | 120.7° | 119.9° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C1 | C2 | O1 | 114.9° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C8 | C9 | H10 | 109.5° | 109.4° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| O2 | C6 | C7 | 118.2° | 120.0° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.4° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H9 | 109.4° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.5° |
| H10 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.4° | 109.5° |
| H16 | C13 | H18 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | C3 | 159.2° | 120.8° |
| C13 | C12 | C11 | H15 | 100.8° | 119.2° |
| C13 | C12 | C11 | C10 | 165.3° | 140.0° |
| C13 | C12 | C3 | H15 | 99.6° | 119.1° |
| C13 | C12 | C3 | C2 | 0.9° | 40.1° |
| C13 | C12 | C3 | C4 | 172.0° | 139.7° |
| C13 | C12 | C11 | H14 | 14.7° | 39.6° |
| C12 | C13 | H16 | H17 | 120.0° | 120.0° |
| C12 | C13 | H16 | H18 | 120.0° | 120.1° |
| C12 | C13 | H17 | H18 | 120.0° | 119.9° |
| C12 | C11 | C10 | H14 | 180.0° | 179.6° |
| C11 | C12 | C3 | H15 | 99.9° | 120.2° |
| C12 | C11 | C10 | C5 | 0.1° | 0.2° |
| C11 | C12 | C3 | C2 | 159.6° | 160.8° |
| C11 | C12 | C3 | C4 | 27.5° | 19.0° |
| C12 | C11 | C10 | H13 | 179.9° | 179.8° |
| C11 | C12 | C13 | H16 | 180.0° | 71.2° |
| C11 | C12 | C13 | H17 | 60.0° | 168.8° |
| C11 | C12 | C13 | H18 | 60.0° | 48.9° |
| C10 | C11 | C12 | C3 | 35.5° | 19.2° |
| C11 | C10 | C5 | H13 | 180.0° | 180.0° |
| C11 | C10 | C5 | C8 | 78.0° | 100.8° |
| C11 | C10 | C5 | C4 | 40.5° | 19.6° |
| C11 | C10 | C5 | C6 | 168.0° | 140.0° |
| C10 | C11 | C12 | H15 | 64.5° | 100.8° |
| C12 | C3 | C2 | C4 | 173.0° | 179.8° |
| C12 | C3 | C4 | C5 | 15.6° | 0.2° |
| C12 | C3 | C2 | C1 | 4.1° | 172.9° |
| C12 | C3 | C2 | O1 | 171.8° | 7.1° |
| C12 | C3 | C4 | H5 | 164.4° | 179.8° |
| C3 | C12 | C11 | H14 | 144.5° | 160.4° |
| C3 | C12 | C13 | H16 | 20.7° | 50.8° |
| C3 | C12 | C13 | H17 | 140.6° | 69.2° |
| C3 | C12 | C13 | H18 | 99.4° | 170.9° |
| C10 | C5 | C8 | O3 | 21.4° | 124.9° |
| C10 | C5 | C4 | C3 | 48.5° | 19.4° |
| C10 | C5 | C8 | C4 | 121.0° | 121.7° |
| C10 | C5 | C8 | C6 | 118.1° | 119.2° |
| C10 | C5 | C4 | C6 | 125.2° | 120.4° |
| C10 | C5 | C8 | C9 | 158.3° | 55.1° |
| C10 | C5 | C6 | O2 | 67.6° | 5.2° |
| C10 | C5 | C6 | C7 | 115.7° | 174.8° |
| C10 | C5 | C4 | H5 | 131.5° | 160.6° |
| C5 | C10 | C11 | H14 | 179.9° | 179.8° |
| O3 | C8 | C5 | C9 | 179.6° | 180.0° |
| O3 | C8 | C5 | C4 | 142.4° | 3.2° |
| O3 | C8 | C5 | C6 | 96.7° | 115.9° |
| O3 | C8 | C9 | H10 | 0.0° | 175.6° |
| O3 | C8 | C9 | H11 | 120.0° | 55.6° |
| O3 | C8 | C9 | H12 | 120.0° | 64.3° |
| C2 | C3 | C4 | C5 | 158.1° | 180.0° |
| C3 | C2 | C1 | O1 | 176.0° | 179.9° |
| C3 | C2 | C1 | H1 | 176.0° | 176.2° |
| C3 | C2 | C1 | H2 | 56.0° | 63.7° |
| C3 | C2 | C1 | H3 | 64.0° | 56.3° |
| C2 | C3 | C4 | H5 | 21.9° | 0.0° |
| C2 | C3 | C12 | H15 | 100.5° | 79.0° |
| C3 | C4 | C5 | C8 | 72.5° | 101.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 173.7° | 139.8° |
| C4 | C3 | C2 | C1 | 177.2° | 7.0° |
| C4 | C3 | C2 | O1 | 1.2° | 173.1° |
| C4 | C3 | C12 | H15 | 72.4° | 101.2° |
| C8 | C5 | C4 | C6 | 113.8° | 119.1° |
| C8 | C5 | C6 | O2 | 51.1° | 124.4° |
| C8 | C5 | C6 | C7 | 125.6° | 55.6° |
| C8 | C5 | C4 | H5 | 107.5° | 79.0° |
| C5 | C8 | C9 | H10 | 179.7° | 4.4° |
| C5 | C8 | C9 | H11 | 59.7° | 124.4° |
| C5 | C8 | C9 | H12 | 60.3° | 115.7° |
| C8 | C5 | C10 | H13 | 102.0° | 79.1° |
| C4 | C5 | C8 | C9 | 37.3° | 176.8° |
| C4 | C5 | C6 | O2 | 166.8° | 116.5° |
| C4 | C5 | C6 | C7 | 9.9° | 63.5° |
| C4 | C5 | C10 | H13 | 139.5° | 160.4° |
| C6 | C5 | C8 | C9 | 83.6° | 64.1° |
| C5 | C6 | O2 | C7 | 176.8° | 180.0° |
| C6 | C5 | C4 | H5 | 6.3° | 40.1° |
| C5 | C6 | C7 | H7 | 176.8° | 4.9° |
| C5 | C6 | C7 | H8 | 56.8° | 124.9° |
| C5 | C6 | C7 | H9 | 63.2° | 115.1° |
| C6 | C5 | C10 | H13 | 12.0° | 40.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C8 | C9 | H10 | H11 | 120.0° | 120.0° |
| C8 | C9 | H10 | H12 | 120.0° | 120.0° |
| C8 | C9 | H11 | H12 | 120.0° | 120.0° |
| O1 | C2 | C1 | H1 | 0.0° | 3.9° |
| O1 | C2 | C1 | H2 | 120.0° | 116.2° |
| O1 | C2 | C1 | H3 | 120.0° | 123.8° |
| O2 | C6 | C7 | H7 | 0.0° | 175.1° |
| O2 | C6 | C7 | H8 | 120.0° | 55.1° |
| O2 | C6 | C7 | H9 | 120.0° | 64.9° |
| C6 | C7 | H7 | H8 | 120.0° | 120.0° |
| C6 | C7 | H7 | H9 | 120.0° | 120.0° |
| C6 | C7 | H8 | H9 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H7 | C7 | H8 | H9 | 120.0° | 120.0° |
| H10 | C9 | H11 | H12 | 120.0° | 120.0° |
| H13 | C10 | C11 | H14 | 0.1° | 0.2° |
| H14 | C11 | C12 | H15 | 115.5° | 79.6° |
| H15 | C12 | C13 | H16 | 79.2° | 169.7° |
| H15 | C12 | C13 | H17 | 40.8° | 49.7° |
| H15 | C12 | C13 | H18 | 160.8° | 70.2° |
| H16 | C13 | H17 | H18 | 120.0° | 120.0° |
