IZP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.21Å | 1.27Å | |
| C1 | C6 | sing | 1.51Å | 1.55Å | |
| C1 | O1 | sing | 1.34Å | 1.26Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C11 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C8 | sing | 1.51Å | 1.55Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C6 | 117.6° | 120.0° |
| O2 | C1 | O1 | 126.5° | 120.0° |
| C6 | C1 | O1 | 115.7° | 120.0° |
| C1 | C6 | C7 | 108.6° | 109.4° |
| C1 | C6 | C8 | 108.9° | 109.5° |
| C1 | C6 | H6 | 110.5° | 109.4° |
| C1 | O1 | HO1 | 109.5° | 117.0° |
| C11 | C2 | C3 | 112.2° | 109.4° |
| C11 | C2 | H2 | 108.6° | 109.4° |
| C11 | C2 | H2A | 108.6° | 109.5° |
| C2 | C11 | C10 | 117.1° | 120.0° |
| C2 | C11 | C12 | 123.7° | 120.0° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C3 | C2 | H2A | 108.6° | 109.5° |
| C2 | C3 | C4 | 108.5° | 109.5° |
| C2 | C3 | C5 | 110.4° | 109.4° |
| C2 | C3 | H3 | 111.0° | 109.5° |
| H2 | C2 | H2A | 110.3° | 109.5° |
| C4 | C3 | C5 | 113.7° | 109.5° |
| C4 | C3 | H3 | 107.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.5° | 109.5° |
| C3 | C4 | H4B | 109.5° | 109.5° |
| C5 | C3 | H3 | 105.6° | 109.5° |
| C3 | C5 | H5 | 109.5° | 109.5° |
| C3 | C5 | H5A | 109.4° | 109.4° |
| C3 | C5 | H5B | 109.5° | 109.5° |
| H4 | C4 | H4A | 109.4° | 109.4° |
| H4 | C4 | H4B | 109.5° | 109.4° |
| H4A | C4 | H4B | 109.4° | 109.5° |
| H5 | C5 | H5A | 109.4° | 109.5° |
| H5 | C5 | H5B | 109.5° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| C7 | C6 | C8 | 109.7° | 109.5° |
| C7 | C6 | H6 | 109.7° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H7A | 109.5° | 109.4° |
| C6 | C7 | H7B | 109.4° | 109.5° |
| C8 | C6 | H6 | 109.4° | 109.5° |
| C6 | C8 | C13 | 120.7° | 120.0° |
| C6 | C8 | C9 | 119.9° | 120.0° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| C13 | C8 | C9 | 119.4° | 120.0° |
| C8 | C13 | C12 | 119.4° | 120.0° |
| C8 | C13 | H13 | 120.3° | 120.0° |
| C8 | C9 | C10 | 121.8° | 120.0° |
| C8 | C9 | H9 | 119.1° | 120.0° |
| C10 | C9 | H9 | 119.1° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.0° |
| C11 | C12 | H12 | 120.3° | 120.0° |
| C13 | C12 | H12 | 120.3° | 120.0° |
| C12 | C13 | H13 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C6 | O1 | 175.9° | 179.7° |
| O2 | C1 | O1 | HO1 | 0.0° | 0.3° |
| O2 | C1 | C6 | C7 | 0.5° | 119.7° |
| O2 | C1 | C6 | C8 | 118.9° | 0.3° |
| O2 | C1 | C6 | H6 | 120.9° | 120.3° |
| C6 | C1 | O1 | HO1 | 175.5° | 180.0° |
| C1 | C6 | C7 | C8 | 118.9° | 120.0° |
| C1 | C6 | C7 | H6 | 120.9° | 120.0° |
| C1 | C6 | C8 | H6 | 120.9° | 120.0° |
| C1 | C6 | C7 | H7 | 180.0° | 60.0° |
| C1 | C6 | C7 | H7A | 60.0° | 180.0° |
| C1 | C6 | C7 | H7B | 60.0° | 60.0° |
| C1 | C6 | C8 | C13 | 71.3° | 120.0° |
| C1 | C6 | C8 | C9 | 106.2° | 60.3° |
| O1 | C1 | C6 | C7 | 175.4° | 60.0° |
| O1 | C1 | C6 | C8 | 65.2° | 180.0° |
| O1 | C1 | C6 | H6 | 55.1° | 60.0° |
| C11 | C2 | C3 | H2 | 120.0° | 119.9° |
| C11 | C2 | C3 | H2A | 120.0° | 120.1° |
| C11 | C2 | H2 | H2A | 118.9° | 120.0° |
| C11 | C2 | C3 | C4 | 81.5° | 65.1° |
| C11 | C2 | C3 | C5 | 153.2° | 175.0° |
| C11 | C2 | C3 | H3 | 36.5° | 55.0° |
| C2 | C11 | C10 | C9 | 179.7° | 180.0° |
| C2 | C11 | C10 | C12 | 179.8° | 179.9° |
| C2 | C11 | C10 | H10 | 0.2° | 0.0° |
| C2 | C11 | C12 | C13 | 179.2° | 179.8° |
| C2 | C11 | C12 | H12 | 0.8° | 0.1° |
| C3 | C2 | H2 | H2A | 118.9° | 120.0° |
| C2 | C3 | C4 | C5 | 123.3° | 120.0° |
| C2 | C3 | C4 | H3 | 120.2° | 120.0° |
| C2 | C3 | C5 | H3 | 120.1° | 120.0° |
| C2 | C3 | C4 | H4 | 180.0° | 60.0° |
| C2 | C3 | C4 | H4A | 60.0° | 60.0° |
| C2 | C3 | C4 | H4B | 60.0° | 180.0° |
| C2 | C3 | C5 | H5 | 180.0° | 60.0° |
| C2 | C3 | C5 | H5A | 60.0° | 180.0° |
| C2 | C3 | C5 | H5B | 60.0° | 60.0° |
| C3 | C2 | C11 | C10 | 111.9° | 90.0° |
| C3 | C2 | C11 | C12 | 68.3° | 90.1° |
| H2 | C2 | C3 | C4 | 158.5° | 175.0° |
| H2 | C2 | C3 | C5 | 33.2° | 55.0° |
| H2 | C2 | C3 | H3 | 83.5° | 64.9° |
| H2 | C2 | C11 | C10 | 128.1° | 30.0° |
| H2 | C2 | C11 | C12 | 51.7° | 150.0° |
| H2A | C2 | C3 | C4 | 38.5° | 55.0° |
| H2A | C2 | C3 | C5 | 86.8° | 65.0° |
| H2A | C2 | C3 | H3 | 156.5° | 175.1° |
| H2A | C2 | C11 | C10 | 8.2° | 150.0° |
| H2A | C2 | C11 | C12 | 171.7° | 30.0° |
| C4 | C3 | C5 | H3 | 117.6° | 120.0° |
| C3 | C4 | H4 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4B | 120.0° | 120.0° |
| C3 | C4 | H4A | H4B | 120.0° | 120.0° |
| C4 | C3 | C5 | H5 | 57.7° | 180.0° |
| C4 | C3 | C5 | H5A | 177.7° | 60.0° |
| C4 | C3 | C5 | H5B | 62.3° | 60.0° |
| C5 | C3 | C4 | H4 | 56.6° | 180.0° |
| C5 | C3 | C4 | H4A | 63.4° | 60.0° |
| C5 | C3 | C4 | H4B | 176.7° | 60.0° |
| C3 | C5 | H5 | H5A | 120.0° | 120.0° |
| C3 | C5 | H5 | H5B | 120.0° | 120.0° |
| C3 | C5 | H5A | H5B | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 59.8° | 60.0° |
| H3 | C3 | C4 | H4A | 179.8° | NaN° |
| H3 | C3 | C4 | H4B | 60.2° | 60.0° |
| H3 | C3 | C5 | H5 | 59.9° | 60.0° |
| H3 | C3 | C5 | H5A | 60.0° | 60.0° |
| H3 | C3 | C5 | H5B | 180.0° | 180.0° |
| H4 | C4 | H4A | H4B | 120.0° | 119.9° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
| C7 | C6 | C8 | H6 | 120.4° | 120.1° |
| C6 | C7 | H7 | H7A | 120.0° | 119.9° |
| C6 | C7 | H7 | H7B | 120.0° | 120.1° |
| C6 | C7 | H7A | H7B | 120.0° | 120.0° |
| C7 | C6 | C8 | C13 | 47.4° | 120.0° |
| C7 | C6 | C8 | C9 | 135.1° | 59.7° |
| C8 | C6 | C7 | H7 | 61.1° | 180.0° |
| C8 | C6 | C7 | H7A | 58.9° | 60.1° |
| C8 | C6 | C7 | H7B | 178.9° | 59.9° |
| C6 | C8 | C13 | C9 | 177.5° | 179.7° |
| C6 | C8 | C9 | C10 | 179.2° | 180.0° |
| C6 | C8 | C9 | H9 | 0.8° | 0.0° |
| C6 | C8 | C13 | C12 | 179.8° | 179.8° |
| C6 | C8 | C13 | H13 | 0.2° | 0.0° |
| H6 | C6 | C7 | H7 | 59.1° | 59.9° |
| H6 | C6 | C7 | H7A | 179.2° | 60.0° |
| H6 | C6 | C7 | H7B | 60.9° | 180.0° |
| H6 | C6 | C8 | C13 | 167.8° | 0.0° |
| H6 | C6 | C8 | C9 | 14.7° | 179.7° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| C13 | C8 | C9 | C10 | 1.7° | 0.3° |
| C13 | C8 | C9 | H9 | 178.3° | 179.7° |
| C8 | C13 | C12 | C11 | 2.0° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C8 | C13 | C12 | H12 | 178.1° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.8° | 0.0° |
| C8 | C9 | C10 | H10 | 179.2° | 179.9° |
| C9 | C8 | C13 | C12 | 2.3° | 0.5° |
| C9 | C8 | C13 | H13 | 177.7° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| H9 | C9 | C10 | C11 | 179.2° | 180.0° |
| H9 | C9 | C10 | H10 | 0.8° | 0.1° |
| C10 | C11 | C12 | C13 | 1.0° | 0.3° |
| C10 | C11 | C12 | H12 | 179.0° | 180.0° |
| H10 | C10 | C11 | C12 | 179.6° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | H13 | 178.1° | 179.7° |
| H12 | C12 | C13 | H13 | 1.9° | 0.0° |
