I2G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| O14 | C12 | doub | 1.22Å | 1.25Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.42Å | 1.48Å | |
| C12 | O13 | sing | 1.35Å | 1.25Å | |
| C6 | C1 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | doub | 1.35Å | 1.33Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C9 | doub | 1.34Å | 1.34Å | |
| C10 | C9 | sing | 1.46Å | 1.48Å | |
| C5 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C7 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| O13 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 111.1° | 109.5° |
| C3 | C2 | H3 | 109.1° | 109.4° |
| C3 | C2 | H4 | 109.1° | 109.4° |
| C2 | C3 | H17 | 109.5° | 109.4° |
| C2 | C3 | H18 | 109.5° | 109.5° |
| C2 | C3 | H19 | 109.5° | 109.5° |
| O14 | C12 | C11 | 119.0° | 120.0° |
| O14 | C12 | O13 | 121.9° | 120.0° |
| C2 | C1 | C6 | 111.0° | 109.5° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | H3 | 109.1° | 109.5° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C11 | C12 | O13 | 119.0° | 120.0° |
| C12 | C11 | C10 | 120.0° | 120.0° |
| C12 | C11 | H16 | 120.0° | 120.0° |
| C12 | O13 | H20 | 109.5° | 114.0° |
| C1 | C6 | C5 | 111.0° | 109.5° |
| C6 | C1 | H1 | 109.1° | 109.5° |
| C6 | C1 | H2 | 109.1° | 109.4° |
| C1 | C6 | H7 | 109.1° | 109.5° |
| C1 | C6 | H8 | 109.1° | 109.4° |
| C6 | C5 | C4 | 109.5° | 109.5° |
| C6 | C5 | C8 | 111.0° | 109.5° |
| C6 | C5 | H6 | 108.9° | 109.4° |
| C5 | C6 | H7 | 109.1° | 109.4° |
| C5 | C6 | H8 | 109.1° | 109.5° |
| C11 | C10 | C9 | 120.0° | 120.0° |
| C11 | C10 | H15 | 120.0° | 120.1° |
| C10 | C11 | H16 | 120.0° | 120.0° |
| C5 | C4 | C9 | 120.6° | 120.0° |
| C4 | C5 | C8 | 109.4° | 109.5° |
| C5 | C4 | H5 | 119.7° | 120.0° |
| C4 | C5 | H6 | 109.1° | 109.5° |
| C4 | C9 | C10 | 120.0° | 120.0° |
| C4 | C9 | C7 | 120.0° | 120.0° |
| C9 | C4 | H5 | 119.7° | 120.0° |
| C10 | C9 | C7 | 120.0° | 120.0° |
| C9 | C10 | H15 | 120.0° | 120.0° |
| C8 | C5 | H6 | 108.9° | 109.5° |
| C5 | C8 | H12 | 109.5° | 109.5° |
| C5 | C8 | H13 | 109.5° | 109.5° |
| C5 | C8 | H14 | 109.4° | 109.5° |
| C9 | C7 | H9 | 109.5° | 109.5° |
| C9 | C7 | H10 | 109.4° | 109.4° |
| C9 | C7 | H11 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H11 | 109.4° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.4° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H17 | C3 | H18 | 109.5° | 109.4° |
| H17 | C3 | H19 | 109.5° | 109.5° |
| H18 | C3 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H3 | 120.2° | 119.9° |
| C3 | C2 | C1 | H4 | 120.3° | 120.0° |
| C3 | C2 | C1 | C6 | 70.0° | 180.0° |
| C3 | C2 | C1 | H1 | 169.8° | 60.0° |
| C3 | C2 | C1 | H2 | 50.3° | 60.0° |
| C3 | C2 | H3 | H4 | 119.3° | 119.9° |
| C2 | C3 | H17 | H18 | 120.0° | 120.0° |
| C2 | C3 | H17 | H19 | 120.0° | 120.0° |
| C2 | C3 | H18 | H19 | 120.0° | 120.0° |
| O14 | C12 | C11 | O13 | 180.0° | 180.0° |
| O14 | C12 | C11 | C10 | 110.3° | 0.1° |
| O14 | C12 | C11 | H16 | 69.8° | 180.0° |
| O14 | C12 | O13 | H20 | 0.0° | 0.1° |
| C2 | C1 | C6 | H1 | 120.2° | 120.1° |
| C2 | C1 | C6 | H2 | 120.2° | 120.0° |
| C2 | C1 | C6 | C5 | 176.6° | 180.0° |
| C2 | C1 | H1 | H2 | 119.3° | 120.0° |
| C1 | C2 | H3 | H4 | 119.3° | 120.1° |
| C2 | C1 | C6 | H7 | 56.4° | 60.0° |
| C2 | C1 | C6 | H8 | 63.2° | 60.0° |
| C1 | C2 | C3 | H17 | 180.0° | 60.0° |
| C1 | C2 | C3 | H18 | 60.0° | 60.0° |
| C1 | C2 | C3 | H19 | 60.0° | 180.0° |
| C12 | C11 | C10 | H16 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 180.0° | 180.0° |
| C12 | C11 | C10 | H15 | 0.0° | 0.0° |
| C11 | C12 | O13 | H20 | 180.0° | 180.0° |
| O13 | C12 | C11 | C10 | 69.7° | 180.0° |
| O13 | C12 | C11 | H16 | 110.3° | 0.0° |
| C1 | C6 | C5 | H7 | 120.2° | 120.0° |
| C1 | C6 | C5 | H8 | 120.2° | 119.9° |
| C1 | C6 | C5 | C4 | 174.6° | 175.0° |
| C1 | C6 | C5 | C8 | 53.6° | 65.0° |
| C6 | C1 | H1 | H2 | 119.3° | 119.9° |
| C6 | C1 | C2 | H3 | 50.2° | 60.1° |
| C6 | C1 | C2 | H4 | 169.8° | 60.0° |
| C1 | C6 | C5 | H6 | 66.2° | 55.0° |
| C1 | C6 | H7 | H8 | 119.3° | 120.0° |
| C6 | C5 | C4 | C8 | 121.9° | 120.0° |
| C6 | C5 | C4 | H6 | 119.1° | 120.0° |
| C6 | C5 | C4 | C9 | 174.5° | 125.7° |
| C6 | C5 | C8 | H6 | 119.9° | 120.0° |
| C5 | C6 | C1 | H1 | 63.2° | 59.9° |
| C5 | C6 | C1 | H2 | 56.4° | 60.0° |
| C6 | C5 | C4 | H5 | 5.6° | 54.3° |
| C5 | C6 | H7 | H8 | 119.3° | 120.0° |
| C6 | C5 | C8 | H12 | 180.0° | 60.0° |
| C6 | C5 | C8 | H13 | 60.0° | 60.0° |
| C6 | C5 | C8 | H14 | 60.0° | 180.0° |
| C11 | C10 | C9 | C4 | 167.0° | 180.0° |
| C11 | C10 | C9 | H15 | 180.0° | 179.9° |
| C11 | C10 | C9 | C7 | 13.0° | 0.1° |
| C5 | C4 | C9 | H5 | 180.0° | 180.0° |
| C5 | C4 | C9 | C10 | 180.0° | 174.1° |
| C4 | C5 | C8 | H6 | 119.1° | 120.1° |
| C5 | C4 | C9 | C7 | 0.0° | 5.9° |
| C4 | C5 | C6 | H7 | 65.2° | 55.0° |
| C4 | C5 | C6 | H8 | 54.3° | 65.0° |
| C4 | C5 | C8 | H12 | 59.0° | 59.9° |
| C4 | C5 | C8 | H13 | 61.0° | 180.0° |
| C4 | C5 | C8 | H14 | 179.0° | 60.0° |
| C4 | C9 | C10 | C7 | 180.0° | 180.0° |
| C9 | C4 | C5 | C8 | 63.7° | 114.3° |
| C9 | C4 | C5 | H6 | 55.4° | 5.7° |
| C4 | C9 | C7 | H9 | 180.0° | 85.2° |
| C4 | C9 | C7 | H10 | 60.0° | 154.8° |
| C4 | C9 | C7 | H11 | 60.0° | 34.8° |
| C4 | C9 | C10 | H15 | 13.0° | 0.0° |
| C10 | C9 | C4 | H5 | 0.0° | 5.9° |
| C10 | C9 | C7 | H9 | 0.0° | 94.8° |
| C10 | C9 | C7 | H10 | 120.0° | 25.2° |
| C10 | C9 | C7 | H11 | 120.0° | 145.2° |
| C9 | C10 | C11 | H16 | 0.0° | 0.1° |
| C8 | C5 | C4 | H5 | 116.3° | 65.7° |
| C8 | C5 | C6 | H7 | 173.8° | 175.0° |
| C8 | C5 | C6 | H8 | 66.6° | 55.0° |
| C5 | C8 | H12 | H13 | 120.0° | 120.0° |
| C5 | C8 | H12 | H14 | 120.0° | 120.0° |
| C5 | C8 | H13 | H14 | 120.0° | 120.0° |
| C7 | C9 | C4 | H5 | 180.0° | 174.2° |
| C9 | C7 | H9 | H10 | 120.0° | 120.0° |
| C9 | C7 | H9 | H11 | 120.0° | 120.0° |
| C9 | C7 | H10 | H11 | 120.0° | 120.0° |
| C7 | C9 | C10 | H15 | 167.0° | 180.0° |
| H1 | C1 | C2 | H3 | 70.0° | 60.0° |
| H1 | C1 | C2 | H4 | 49.5° | 180.0° |
| H1 | C1 | C6 | H7 | 176.6° | 179.9° |
| H1 | C1 | C6 | H8 | 57.1° | 60.0° |
| H2 | C1 | C2 | H3 | 170.5° | 180.0° |
| H2 | C1 | C2 | H4 | 70.0° | 59.9° |
| H2 | C1 | C6 | H7 | 63.9° | 60.0° |
| H2 | C1 | C6 | H8 | 176.6° | 179.9° |
| H3 | C2 | C3 | H17 | 59.8° | 180.0° |
| H3 | C2 | C3 | H18 | 60.3° | 60.0° |
| H3 | C2 | C3 | H19 | 179.8° | 60.0° |
| H4 | C2 | C3 | H17 | 59.8° | 60.0° |
| H4 | C2 | C3 | H18 | 179.8° | 180.0° |
| H4 | C2 | C3 | H19 | 60.2° | 60.0° |
| H5 | C4 | C5 | H6 | 124.6° | 174.2° |
| H6 | C5 | C6 | H7 | 54.0° | 65.0° |
| H6 | C5 | C6 | H8 | 173.5° | 175.0° |
| H6 | C5 | C8 | H12 | 60.2° | 180.0° |
| H6 | C5 | C8 | H13 | 179.9° | 60.0° |
| H6 | C5 | C8 | H14 | 59.9° | 60.0° |
| H9 | C7 | H10 | H11 | 120.0° | 120.0° |
| H12 | C8 | H13 | H14 | 120.0° | 119.9° |
| H15 | C10 | C11 | H16 | 180.0° | 180.0° |
| H17 | C3 | H18 | H19 | 120.0° | 120.0° |
