7I3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C6 | sing | 1.51Å | 1.55Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| O7 | C6 | sing | 1.35Å | 1.32Å | |
| C6 | C4 | doub | 1.35Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| O3 | C2 | doub | 1.22Å | 1.20Å | |
| C4 | C2 | sing | 1.46Å | 1.54Å | |
| C4 | O5 | sing | 1.36Å | 1.33Å | |
| C2 | O1 | sing | 1.35Å | 1.20Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å | |
| O7 | H6 | sing | 0.97Å | 0.95Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C8 | C9 | 107.2° | 109.4° |
| C8 | C6 | O7 | 117.7° | 120.1° |
| C8 | C6 | C4 | 122.9° | 120.0° |
| C6 | C8 | H1 | 110.0° | 109.4° |
| C6 | C8 | H2 | 110.0° | 109.5° |
| C8 | C9 | C10 | 118.5° | 109.5° |
| C9 | C8 | H1 | 110.0° | 109.5° |
| C9 | C8 | H2 | 110.0° | 109.5° |
| C8 | C9 | H7 | 107.2° | 109.5° |
| C8 | C9 | H8 | 107.2° | 109.5° |
| C11 | C10 | C9 | 113.6° | 109.5° |
| C11 | C10 | C12 | 107.6° | 109.4° |
| C11 | C10 | H3 | 108.3° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.4° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| O7 | C6 | C4 | 119.2° | 120.0° |
| C6 | O7 | H6 | 109.5° | 113.9° |
| C6 | C4 | C2 | 122.0° | 120.0° |
| C6 | C4 | O5 | 122.0° | 120.0° |
| C9 | C10 | C12 | 111.0° | 109.5° |
| C9 | C10 | H3 | 107.9° | 109.5° |
| C10 | C9 | H7 | 107.2° | 109.4° |
| C10 | C9 | H8 | 107.2° | 109.4° |
| C12 | C10 | H3 | 108.3° | 109.5° |
| C10 | C12 | H12 | 109.5° | 109.4° |
| C10 | C12 | H13 | 109.5° | 109.5° |
| C10 | C12 | H14 | 109.5° | 109.5° |
| O3 | C2 | C4 | 123.0° | 120.0° |
| O3 | C2 | O1 | 118.4° | 120.0° |
| C2 | C4 | O5 | 116.0° | 120.0° |
| C4 | C2 | O1 | 118.6° | 120.0° |
| C4 | O5 | H5 | 109.5° | 114.0° |
| C2 | O1 | H4 | 109.5° | 114.0° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.4° | 109.5° |
| H9 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| H12 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C8 | C9 | H1 | 119.6° | 119.9° |
| C6 | C8 | C9 | H2 | 119.6° | 120.1° |
| C8 | C6 | O7 | C4 | 174.7° | 179.9° |
| C6 | C8 | C9 | C10 | 159.4° | 180.0° |
| C8 | C6 | C4 | C2 | 5.2° | 7.0° |
| C8 | C6 | C4 | O5 | 176.2° | 172.8° |
| C6 | C8 | H1 | H2 | 121.1° | 120.0° |
| C8 | C6 | O7 | H6 | 180.0° | 0.0° |
| C6 | C8 | C9 | H7 | 79.3° | 60.1° |
| C6 | C8 | C9 | H8 | 38.2° | 60.0° |
| C8 | C9 | C10 | C11 | 59.0° | 175.0° |
| C9 | C8 | C6 | O7 | 77.4° | 92.9° |
| C9 | C8 | C6 | C4 | 97.1° | 87.2° |
| C8 | C9 | C10 | H7 | 121.3° | 120.0° |
| C8 | C9 | C10 | H8 | 121.3° | 120.1° |
| C8 | C9 | C10 | C12 | 179.6° | 65.0° |
| C9 | C8 | H1 | H2 | 121.0° | 120.0° |
| C8 | C9 | C10 | H3 | 61.1° | 55.0° |
| C8 | C9 | H7 | H8 | 115.9° | 120.1° |
| C11 | C10 | C9 | C12 | 121.4° | 119.9° |
| C11 | C10 | C9 | H3 | 120.1° | 120.0° |
| C11 | C10 | C12 | H3 | 116.8° | 120.0° |
| C11 | C10 | C9 | H7 | 62.3° | 55.0° |
| C11 | C10 | C9 | H8 | 179.7° | 64.9° |
| C10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H11 | 120.0° | 120.0° |
| C10 | C11 | H10 | H11 | 120.0° | 119.9° |
| C11 | C10 | C12 | H12 | 180.0° | 180.0° |
| C11 | C10 | C12 | H13 | 60.0° | 60.1° |
| C11 | C10 | C12 | H14 | 60.0° | 60.0° |
| O7 | C6 | C4 | C2 | 179.6° | 173.1° |
| O7 | C6 | C4 | O5 | 1.8° | 7.2° |
| O7 | C6 | C8 | H1 | 42.2° | 27.0° |
| O7 | C6 | C8 | H2 | 163.0° | 147.0° |
| C6 | C4 | C2 | O3 | 0.9° | 6.5° |
| C6 | C4 | C2 | O5 | 178.7° | 179.8° |
| C6 | C4 | C2 | O1 | 179.6° | 173.5° |
| C4 | C6 | C8 | H1 | 143.3° | 152.9° |
| C4 | C6 | C8 | H2 | 22.6° | 32.9° |
| C6 | C4 | O5 | H5 | 180.0° | 0.2° |
| C4 | C6 | O7 | H6 | 5.3° | 180.0° |
| C9 | C10 | C12 | H3 | 118.3° | 120.0° |
| C10 | C9 | C8 | H1 | 39.8° | 60.1° |
| C10 | C9 | C8 | H2 | 80.9° | 60.0° |
| C10 | C9 | H7 | H8 | 115.9° | 120.0° |
| C9 | C10 | C11 | H9 | 180.0° | 60.0° |
| C9 | C10 | C11 | H10 | 60.0° | 180.0° |
| C9 | C10 | C11 | H11 | 60.0° | 60.1° |
| C9 | C10 | C12 | H12 | 55.1° | 60.0° |
| C9 | C10 | C12 | H13 | 175.1° | 180.0° |
| C9 | C10 | C12 | H14 | 64.9° | 60.0° |
| C12 | C10 | C9 | H7 | 59.1° | 175.0° |
| C12 | C10 | C9 | H8 | 58.3° | 55.0° |
| C12 | C10 | C11 | H9 | 56.7° | 60.0° |
| C12 | C10 | C11 | H10 | 176.7° | 60.0° |
| C12 | C10 | C11 | H11 | 63.3° | 180.0° |
| C10 | C12 | H12 | H13 | 120.0° | 120.0° |
| C10 | C12 | H12 | H14 | 120.0° | 120.0° |
| C10 | C12 | H13 | H14 | 120.0° | 120.0° |
| O3 | C2 | C4 | O1 | 179.5° | 180.0° |
| O3 | C2 | C4 | O5 | 179.6° | 173.7° |
| O3 | C2 | O1 | H4 | 0.0° | 0.0° |
| C4 | C2 | O1 | H4 | 179.6° | 180.0° |
| C2 | C4 | O5 | H5 | 1.3° | 180.0° |
| O5 | C4 | C2 | O1 | 0.8° | 6.2° |
| H1 | C8 | C9 | H7 | 161.1° | 180.0° |
| H1 | C8 | C9 | H8 | 81.5° | 59.9° |
| H2 | C8 | C9 | H7 | 40.4° | 60.0° |
| H2 | C8 | C9 | H8 | 157.8° | 180.0° |
| H3 | C10 | C9 | H7 | 177.6° | 65.0° |
| H3 | C10 | C9 | H8 | 60.2° | 175.0° |
| H3 | C10 | C11 | H9 | 60.1° | 180.0° |
| H3 | C10 | C11 | H10 | 59.8° | 60.0° |
| H3 | C10 | C11 | H11 | 179.8° | 60.0° |
| H3 | C10 | C12 | H12 | 63.2° | 60.0° |
| H3 | C10 | C12 | H13 | 56.8° | 59.9° |
| H3 | C10 | C12 | H14 | 176.8° | NaN° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
