A1IRB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | sing | 1.53Å | 1.50Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | C5 | doub | 1.31Å | 1.50Å | |
| C5 | C4 | sing | 1.51Å | 1.29Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| O2 | C1 | doub | 1.21Å | 1.24Å | |
| C1 | O1 | sing | 1.34Å | 1.24Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 112.1° | 109.5° |
| C11 | C10 | C9 | 118.8° | 109.5° |
| C11 | C10 | H16 | 107.1° | 109.5° |
| C11 | C10 | H17 | 107.1° | 109.4° |
| C10 | C11 | H18 | 108.8° | 109.5° |
| C10 | C11 | H19 | 108.8° | 109.4° |
| C12 | C11 | H18 | 108.8° | 109.5° |
| C12 | C11 | H19 | 108.8° | 109.5° |
| C11 | C12 | H20 | 109.5° | 109.5° |
| C11 | C12 | H21 | 109.5° | 109.5° |
| C11 | C12 | H22 | 109.5° | 109.4° |
| C10 | C9 | C8 | 113.9° | 109.5° |
| C10 | C9 | H14 | 108.3° | 109.5° |
| C10 | C9 | H15 | 108.4° | 109.5° |
| C9 | C10 | H16 | 107.1° | 109.5° |
| C9 | C10 | H17 | 107.1° | 109.5° |
| C9 | C8 | C7 | 113.5° | 109.5° |
| C9 | C8 | H12 | 108.4° | 109.4° |
| C9 | C8 | H13 | 108.5° | 109.5° |
| C8 | C9 | H14 | 108.4° | 109.4° |
| C8 | C9 | H15 | 108.4° | 109.5° |
| C8 | C7 | C6 | 114.3° | 109.4° |
| C8 | C7 | H9 | 108.3° | 109.5° |
| C8 | C7 | H10 | 108.3° | 109.5° |
| C7 | C8 | H12 | 108.4° | 109.5° |
| C7 | C8 | H13 | 108.4° | 109.5° |
| C7 | C6 | C5 | 111.5° | 120.0° |
| C7 | C6 | H7 | 124.2° | 120.0° |
| C6 | C7 | H9 | 108.3° | 109.5° |
| C6 | C7 | H10 | 108.2° | 109.5° |
| C6 | C5 | C4 | 120.1° | 120.0° |
| C6 | C5 | H6 | 119.9° | 120.0° |
| C5 | C6 | H7 | 124.2° | 120.0° |
| C5 | C4 | C3 | 128.2° | 109.5° |
| C5 | C4 | H5 | 104.6° | 109.5° |
| C4 | C5 | H6 | 119.9° | 120.0° |
| C5 | C4 | H23 | 104.6° | 109.5° |
| C4 | C3 | C2 | 120.7° | 109.5° |
| C4 | C3 | H3 | 106.6° | 109.5° |
| C4 | C3 | H4 | 106.6° | 109.4° |
| C3 | C4 | H5 | 104.6° | 109.5° |
| C3 | C4 | H23 | 104.6° | 109.4° |
| C3 | C2 | C1 | 115.2° | 109.5° |
| C3 | C2 | H1 | 108.0° | 109.5° |
| C3 | C2 | H2 | 108.0° | 109.4° |
| C2 | C3 | H3 | 106.6° | 109.5° |
| C2 | C3 | H4 | 106.6° | 109.5° |
| C2 | C1 | O2 | 119.1° | 120.0° |
| C2 | C1 | O1 | 119.6° | 120.0° |
| C1 | C2 | H1 | 108.0° | 109.5° |
| C1 | C2 | H2 | 108.0° | 109.5° |
| O2 | C1 | O1 | 121.3° | 119.9° |
| C1 | O1 | H11 | 109.5° | 117.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H5 | C4 | H23 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.4° |
| H16 | C10 | H17 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.4° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| H20 | C12 | H22 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H18 | 120.4° | 120.0° |
| C10 | C11 | C12 | H19 | 120.4° | 120.0° |
| C11 | C10 | C9 | H16 | 121.3° | 120.0° |
| C11 | C10 | C9 | H17 | 121.3° | 120.0° |
| C11 | C10 | C9 | C8 | 98.9° | 180.0° |
| C11 | C10 | C9 | H14 | 21.8° | 60.0° |
| C11 | C10 | C9 | H15 | 140.5° | 60.0° |
| C11 | C10 | H16 | H17 | 115.8° | 119.9° |
| C10 | C11 | H18 | H19 | 118.8° | 119.9° |
| C10 | C11 | C12 | H20 | 180.0° | 60.0° |
| C10 | C11 | C12 | H21 | 60.0° | 60.0° |
| C10 | C11 | C12 | H22 | 60.0° | 180.0° |
| C12 | C11 | C10 | C9 | 78.1° | 180.0° |
| C12 | C11 | C10 | H16 | 160.6° | 59.9° |
| C12 | C11 | C10 | H17 | 43.3° | 60.0° |
| C12 | C11 | H18 | H19 | 118.8° | 120.0° |
| C11 | C12 | H20 | H21 | 120.0° | 120.0° |
| C11 | C12 | H20 | H22 | 120.0° | 120.0° |
| C11 | C12 | H21 | H22 | 120.0° | 119.9° |
| C10 | C9 | C8 | H14 | 120.6° | 120.0° |
| C10 | C9 | C8 | H15 | 120.6° | 120.1° |
| C10 | C9 | C8 | C7 | 144.2° | 180.0° |
| C10 | C9 | C8 | H12 | 23.7° | 60.0° |
| C10 | C9 | C8 | H13 | 95.2° | 59.9° |
| C10 | C9 | H14 | H15 | 118.0° | 120.0° |
| C9 | C10 | H16 | H17 | 115.8° | 120.0° |
| C9 | C10 | C11 | H18 | 161.5° | 60.0° |
| C9 | C10 | C11 | H19 | 42.4° | 60.0° |
| C9 | C8 | C7 | H12 | 120.6° | 119.9° |
| C9 | C8 | C7 | H13 | 120.6° | 120.0° |
| C9 | C8 | C7 | C6 | 172.1° | 180.0° |
| C9 | C8 | C7 | H9 | 51.3° | 60.1° |
| C9 | C8 | C7 | H10 | 67.2° | 60.0° |
| C9 | C8 | H12 | H13 | 118.2° | 120.0° |
| C8 | C9 | H14 | H15 | 118.0° | 119.9° |
| C8 | C9 | C10 | H16 | 139.8° | 60.0° |
| C8 | C9 | C10 | H17 | 22.4° | 60.0° |
| C8 | C7 | C6 | H9 | 120.7° | 120.0° |
| C8 | C7 | C6 | H10 | 120.7° | 120.0° |
| C8 | C7 | C6 | C5 | 177.4° | 125.0° |
| C8 | C7 | C6 | H7 | 2.6° | 55.0° |
| C8 | C7 | H9 | H10 | 117.8° | 120.0° |
| C7 | C8 | H12 | H13 | 118.1° | 120.1° |
| C7 | C8 | C9 | H14 | 95.1° | 60.0° |
| C7 | C8 | C9 | H15 | 23.6° | 59.9° |
| C7 | C6 | C5 | H7 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 168.9° | 180.0° |
| C7 | C6 | C5 | H6 | 11.1° | 0.0° |
| C6 | C7 | H9 | H10 | 117.8° | 120.0° |
| C6 | C7 | C8 | H12 | 67.4° | 60.0° |
| C6 | C7 | C8 | H13 | 51.5° | 60.0° |
| C6 | C5 | C4 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 170.5° | 125.0° |
| C6 | C5 | C4 | H5 | 67.1° | 5.0° |
| C5 | C6 | C7 | H9 | 56.7° | 115.0° |
| C5 | C6 | C7 | H10 | 61.8° | 5.1° |
| C6 | C5 | C4 | H23 | 48.0° | 115.0° |
| C5 | C4 | C3 | H5 | 122.5° | 120.0° |
| C5 | C4 | C3 | H23 | 122.5° | 120.0° |
| C5 | C4 | C3 | C2 | 35.6° | 180.0° |
| C5 | C4 | C3 | H3 | 85.9° | 60.0° |
| C5 | C4 | C3 | H4 | 157.2° | 60.0° |
| C5 | C4 | H5 | H23 | 111.6° | 120.0° |
| C4 | C5 | C6 | H7 | 11.1° | 0.0° |
| C4 | C3 | C2 | H3 | 121.6° | 120.0° |
| C4 | C3 | C2 | H4 | 121.6° | 120.0° |
| C4 | C3 | C2 | C1 | 144.9° | 180.0° |
| C4 | C3 | C2 | H1 | 24.0° | 60.0° |
| C4 | C3 | C2 | H2 | 94.3° | 60.0° |
| C4 | C3 | H3 | H4 | 114.9° | 120.0° |
| C3 | C4 | H5 | H23 | 111.6° | 120.0° |
| C3 | C4 | C5 | H6 | 9.5° | 55.0° |
| C3 | C2 | C1 | H1 | 120.8° | 120.0° |
| C3 | C2 | C1 | H2 | 120.8° | 120.0° |
| C3 | C2 | C1 | O2 | 139.3° | 0.3° |
| C3 | C2 | C1 | O1 | 43.9° | 179.9° |
| C3 | C2 | H1 | H2 | 117.4° | 120.0° |
| C2 | C3 | H3 | H4 | 114.9° | 120.0° |
| C2 | C3 | C4 | H5 | 158.1° | 60.0° |
| C2 | C3 | C4 | H23 | 86.8° | 60.0° |
| C2 | C1 | O2 | O1 | 176.8° | 179.8° |
| C1 | C2 | H1 | H2 | 117.4° | 120.0° |
| C1 | C2 | C3 | H3 | 93.6° | 60.0° |
| C1 | C2 | C3 | H4 | 23.3° | 60.0° |
| C2 | C1 | O1 | H11 | 176.8° | 180.0° |
| O2 | C1 | C2 | H1 | 18.5° | 119.8° |
| O2 | C1 | C2 | H2 | 99.9° | 120.2° |
| O2 | C1 | O1 | H11 | 0.0° | 0.2° |
| O1 | C1 | C2 | H1 | 164.7° | 60.0° |
| O1 | C1 | C2 | H2 | 76.9° | 60.0° |
| H1 | C2 | C3 | H3 | 145.6° | 179.9° |
| H1 | C2 | C3 | H4 | 97.5° | 60.0° |
| H2 | C2 | C3 | H3 | 27.3° | 60.0° |
| H2 | C2 | C3 | H4 | 144.1° | 180.0° |
| H3 | C3 | C4 | H5 | 36.5° | 180.0° |
| H3 | C3 | C4 | H23 | 151.6° | 60.0° |
| H4 | C3 | C4 | H5 | 80.3° | 60.0° |
| H4 | C3 | C4 | H23 | 34.8° | NaN° |
| H5 | C4 | C5 | H6 | 112.9° | 175.0° |
| H6 | C5 | C6 | H7 | 168.9° | 179.9° |
| H6 | C5 | C4 | H23 | 132.0° | 64.9° |
| H7 | C6 | C7 | H9 | 123.3° | 64.9° |
| H7 | C6 | C7 | H10 | 118.1° | 175.0° |
| H9 | C7 | C8 | H12 | 171.9° | 180.0° |
| H9 | C7 | C8 | H13 | 69.3° | 60.0° |
| H10 | C7 | C8 | H12 | 53.4° | 59.9° |
| H10 | C7 | C8 | H13 | 172.2° | 180.0° |
| H12 | C8 | C9 | H14 | 144.3° | 180.0° |
| H12 | C8 | C9 | H15 | 97.0° | 60.0° |
| H13 | C8 | C9 | H14 | 25.5° | 60.1° |
| H13 | C8 | C9 | H15 | 144.2° | 180.0° |
| H14 | C9 | C10 | H16 | 99.5° | 180.0° |
| H14 | C9 | C10 | H17 | 143.1° | 60.0° |
| H15 | C9 | C10 | H16 | 19.2° | 60.1° |
| H15 | C9 | C10 | H17 | 98.2° | 180.0° |
| H16 | C10 | C11 | H18 | 40.2° | 180.0° |
| H16 | C10 | C11 | H19 | 79.0° | 60.0° |
| H17 | C10 | C11 | H18 | 77.1° | 60.1° |
| H17 | C10 | C11 | H19 | 163.7° | 179.9° |
| H18 | C11 | C12 | H20 | 59.6° | 180.0° |
| H18 | C11 | C12 | H21 | 179.6° | 60.0° |
| H18 | C11 | C12 | H22 | 60.4° | 60.0° |
| H19 | C11 | C12 | H20 | 59.6° | 60.0° |
| H19 | C11 | C12 | H21 | 60.4° | 180.0° |
| H19 | C11 | C12 | H22 | 179.6° | 60.1° |
| H20 | C12 | H21 | H22 | 120.0° | 120.0° |
