78I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.24Å | |
| C2 | O3 | sing | 1.34Å | 1.24Å | |
| C2 | C4 | sing | 1.51Å | 1.54Å | |
| O5 | C4 | sing | 1.43Å | 1.42Å | |
| C4 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | C9 | sing | 1.53Å | 1.52Å | |
| C6 | O7 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| O5 | H3 | sing | 0.97Å | 0.95Å | |
| O7 | H4 | sing | 0.97Å | 0.95Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 125.7° | 120.0° |
| O1 | C2 | C4 | 116.0° | 120.0° |
| O3 | C2 | C4 | 118.1° | 120.0° |
| C2 | O3 | H1 | 109.5° | 117.0° |
| C2 | C4 | O5 | 109.7° | 109.4° |
| C2 | C4 | C6 | 115.0° | 109.4° |
| C2 | C4 | H2 | 106.8° | 109.5° |
| O5 | C4 | C6 | 110.2° | 109.5° |
| O5 | C4 | H2 | 108.2° | 109.5° |
| C4 | O5 | H3 | 109.5° | 114.0° |
| C4 | C6 | C8 | 123.0° | 117.5° |
| C4 | C6 | C9 | 114.8° | 117.5° |
| C4 | C6 | O7 | 111.3° | 115.6° |
| C6 | C4 | H2 | 106.8° | 109.5° |
| C8 | C6 | C9 | 58.7° | 60.0° |
| C8 | C6 | O7 | 122.4° | 117.5° |
| C6 | C8 | C9 | 60.0° | 60.0° |
| C6 | C8 | H7 | 120.0° | 117.5° |
| C6 | C8 | H8 | 120.0° | 117.5° |
| C9 | C6 | O7 | 114.9° | 117.5° |
| C6 | C9 | C8 | 61.3° | 60.0° |
| C6 | C9 | H5 | 119.8° | 117.5° |
| C6 | C9 | H6 | 119.8° | 117.5° |
| C6 | O7 | H4 | 109.5° | 114.0° |
| C8 | C9 | H5 | 119.8° | 117.5° |
| C8 | C9 | H6 | 119.8° | 117.5° |
| C9 | C8 | H7 | 120.0° | 117.5° |
| C9 | C8 | H8 | 120.0° | 117.5° |
| H5 | C9 | H6 | 109.5° | 115.6° |
| H7 | C8 | H8 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 174.3° | 179.7° |
| O1 | C2 | C4 | O5 | 27.5° | 5.0° |
| O1 | C2 | C4 | C6 | 152.4° | 115.0° |
| O1 | C2 | O3 | H1 | 0.0° | 0.0° |
| O1 | C2 | C4 | H2 | 89.4° | 125.0° |
| O3 | C2 | C4 | O5 | 157.6° | 175.3° |
| O3 | C2 | C4 | C6 | 32.8° | 64.8° |
| O3 | C2 | C4 | H2 | 85.4° | 55.3° |
| C2 | C4 | O5 | C6 | 127.6° | 119.9° |
| C2 | C4 | O5 | H2 | 116.1° | 120.0° |
| C2 | C4 | C6 | H2 | 118.2° | 120.0° |
| C2 | C4 | C6 | C8 | 1.0° | 180.0° |
| C2 | C4 | C6 | C9 | 68.5° | 111.4° |
| C2 | C4 | C6 | O7 | 158.8° | 34.4° |
| C4 | C2 | O3 | H1 | 174.3° | 179.7° |
| C2 | C4 | O5 | H3 | 12.7° | 60.0° |
| O5 | C4 | C6 | H2 | 117.2° | 120.1° |
| O5 | C4 | C6 | C8 | 125.6° | 60.0° |
| O5 | C4 | C6 | C9 | 167.0° | 8.6° |
| O5 | C4 | C6 | O7 | 34.2° | 154.3° |
| C4 | C6 | C8 | C9 | 101.0° | 107.5° |
| C4 | C6 | C8 | O7 | 157.6° | 145.0° |
| C4 | C6 | C9 | O7 | 131.0° | 145.1° |
| C6 | C4 | O5 | H3 | 140.2° | 60.0° |
| C4 | C6 | O7 | H4 | 180.0° | 34.4° |
| C4 | C6 | C9 | H5 | 135.3° | 145.1° |
| C4 | C6 | C9 | H6 | 5.0° | 0.1° |
| C4 | C6 | C8 | H7 | 8.5° | 0.0° |
| C4 | C6 | C8 | H8 | 149.6° | 145.0° |
| C8 | C6 | C9 | O7 | 114.1° | 107.5° |
| C6 | C8 | C9 | H7 | 109.5° | 107.5° |
| C6 | C8 | C9 | H8 | 109.5° | 107.5° |
| C8 | C6 | C4 | H2 | 117.2° | 60.0° |
| C8 | C6 | O7 | H4 | 20.0° | 179.9° |
| C8 | C6 | C9 | H5 | 109.9° | 107.5° |
| C8 | C6 | C9 | H6 | 109.8° | 107.5° |
| C6 | C8 | H7 | H8 | 144.7° | 145.6° |
| C9 | C6 | C4 | H2 | 49.7° | 128.6° |
| C9 | C6 | O7 | H4 | 47.4° | 111.3° |
| C6 | C9 | H5 | H6 | 144.0° | 145.7° |
| O7 | C6 | C4 | H2 | 83.0° | 85.7° |
| O7 | C6 | C9 | H5 | 4.3° | 0.0° |
| O7 | C6 | C9 | H6 | 136.0° | 145.0° |
| O7 | C6 | C8 | H7 | 149.1° | 145.0° |
| O7 | C6 | C8 | H8 | 8.1° | 0.0° |
| C8 | C9 | H5 | H6 | 144.1° | 145.7° |
| C9 | C8 | H7 | H8 | 144.7° | 145.8° |
| H2 | C4 | O5 | H3 | 103.4° | 180.0° |
| H5 | C9 | C8 | H7 | 140.7° | 145.1° |
| H5 | C9 | C8 | H8 | 0.3° | 0.0° |
| H6 | C9 | C8 | H7 | 0.3° | 0.1° |
| H6 | C9 | C8 | H8 | 140.7° | 145.0° |
