HDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O4 | sing | 1.45Å | 1.44Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.12Å | |
| C11 | O3 | doub | 1.21Å | 1.24Å | |
| C11 | O4 | sing | 1.34Å | 1.39Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| N1 | O2 | sing | 1.41Å | 1.31Å | |
| N1 | C7 | doub | 1.29Å | 1.27Å | |
| O2 | C9 | sing | 1.44Å | 1.44Å | |
| C9 | C8 | sing | 1.55Å | 1.53Å | |
| C9 | HC9 | sing | 1.09Å | 1.12Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | HC81 | sing | 1.09Å | 1.11Å | |
| C8 | HC82 | sing | 1.09Å | 1.12Å | |
| C7 | C6 | sing | 1.48Å | 1.53Å | |
| O1 | C3 | sing | 1.36Å | 1.38Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C12 | H121 | 109.0° | 109.5° |
| O4 | C12 | H122 | 118.3° | 109.5° |
| O4 | C12 | H123 | 109.0° | 109.4° |
| C12 | O4 | C11 | 118.3° | 120.1° |
| H121 | C12 | H122 | 109.1° | 109.5° |
| H121 | C12 | H123 | 101.1° | 109.4° |
| H122 | C12 | H123 | 109.0° | 109.5° |
| O3 | C11 | O4 | 126.3° | 120.0° |
| O3 | C11 | C10 | 122.1° | 120.0° |
| O4 | C11 | C10 | 111.6° | 120.1° |
| C11 | C10 | C9 | 113.7° | 109.5° |
| C11 | C10 | H101 | 110.6° | 109.5° |
| C11 | C10 | H102 | 110.7° | 109.4° |
| C9 | C10 | H101 | 110.7° | 109.6° |
| C9 | C10 | H102 | 110.6° | 109.4° |
| C10 | C9 | O2 | 113.5° | 111.0° |
| C10 | C9 | C8 | 115.3° | 111.0° |
| C10 | C9 | HC9 | 100.6° | 110.8° |
| H101 | C10 | H102 | 99.6° | 109.4° |
| O2 | N1 | C7 | 109.8° | 112.8° |
| N1 | O2 | C9 | 113.9° | 107.6° |
| N1 | C7 | C8 | 113.8° | 108.3° |
| N1 | C7 | C6 | 123.1° | 125.8° |
| O2 | C9 | C8 | 103.0° | 101.8° |
| O2 | C9 | HC9 | 113.4° | 110.9° |
| C8 | C9 | HC9 | 111.5° | 111.0° |
| C9 | C8 | C7 | 99.5° | 102.6° |
| C9 | C8 | HC81 | 116.0° | 110.8° |
| C9 | C8 | HC82 | 116.0° | 110.8° |
| C7 | C8 | HC81 | 116.0° | 110.8° |
| C7 | C8 | HC82 | 116.0° | 110.8° |
| C8 | C7 | C6 | 123.1° | 125.9° |
| HC81 | C8 | HC82 | 94.4° | 110.8° |
| C7 | C6 | C5 | 121.4° | 120.1° |
| C7 | C6 | C1 | 119.4° | 120.1° |
| C3 | O1 | HO1 | 119.8° | 106.8° |
| O1 | C3 | C2 | 119.8° | 120.0° |
| O1 | C3 | C4 | 120.5° | 119.9° |
| C6 | C5 | C4 | 120.2° | 119.9° |
| C6 | C5 | HC5 | 120.7° | 120.0° |
| C5 | C6 | C1 | 119.2° | 119.8° |
| C4 | C5 | HC5 | 119.1° | 120.1° |
| C5 | C4 | C3 | 120.1° | 120.2° |
| C5 | C4 | HC4 | 119.2° | 120.0° |
| C6 | C1 | C2 | 120.6° | 119.9° |
| C6 | C1 | HC1 | 120.5° | 120.0° |
| C2 | C1 | HC1 | 118.8° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C1 | C2 | HC2 | 119.3° | 120.0° |
| C3 | C2 | HC2 | 120.4° | 119.9° |
| C2 | C3 | C4 | 119.7° | 120.1° |
| C3 | C4 | HC4 | 120.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C12 | H121 | H122 | 130.5° | 120.1° |
| O4 | C12 | H121 | H123 | 114.8° | 119.9° |
| O4 | C12 | H122 | H123 | 125.2° | 120.0° |
| C12 | O4 | C11 | O3 | 43.6° | 0.0° |
| C12 | O4 | C11 | C10 | 136.3° | 179.9° |
| H121 | C12 | H122 | H123 | 109.5° | 119.9° |
| H121 | C12 | O4 | C11 | 54.7° | 179.9° |
| H122 | C12 | O4 | C11 | 180.0° | 60.0° |
| H123 | C12 | O4 | C11 | 54.8° | 60.0° |
| O3 | C11 | O4 | C10 | 179.9° | 179.9° |
| O3 | C11 | C10 | C9 | 0.2° | 0.1° |
| O3 | C11 | C10 | H101 | 125.1° | 120.0° |
| O3 | C11 | C10 | H102 | 125.4° | 120.1° |
| O4 | C11 | C10 | C9 | 179.8° | 180.0° |
| O4 | C11 | C10 | H101 | 55.0° | 59.9° |
| O4 | C11 | C10 | H102 | 54.5° | 60.0° |
| C11 | C10 | C9 | H101 | 125.3° | 120.1° |
| C11 | C10 | C9 | H102 | 125.3° | 119.9° |
| C11 | C10 | H101 | H102 | 116.5° | 119.9° |
| C11 | C10 | C9 | O2 | 61.2° | 67.5° |
| C11 | C10 | C9 | C8 | 179.7° | 180.0° |
| C11 | C10 | C9 | HC9 | 60.3° | 56.2° |
| C9 | C10 | H101 | H102 | 116.5° | 120.0° |
| C10 | C9 | O2 | N1 | 126.1° | 143.6° |
| C10 | C9 | O2 | C8 | 125.4° | 118.2° |
| C10 | C9 | O2 | HC9 | 114.0° | 123.7° |
| C10 | C9 | C8 | HC9 | 113.9° | 123.7° |
| C10 | C9 | C8 | C7 | 124.8° | 142.4° |
| C10 | C9 | C8 | HC81 | 0.4° | 99.3° |
| C10 | C9 | C8 | HC82 | 109.9° | 24.1° |
| H101 | C10 | C9 | O2 | 64.1° | 172.4° |
| H101 | C10 | C9 | C8 | 54.4° | 60.0° |
| H101 | C10 | C9 | HC9 | 174.4° | 63.9° |
| H102 | C10 | C9 | O2 | 173.6° | 52.4° |
| H102 | C10 | C9 | C8 | 55.1° | 60.0° |
| H102 | C10 | C9 | HC9 | 65.0° | 176.1° |
| N1 | O2 | C9 | C8 | 0.7° | 25.4° |
| N1 | O2 | C9 | HC9 | 120.0° | 92.7° |
| O2 | N1 | C7 | C8 | 0.2° | 0.3° |
| O2 | N1 | C7 | C6 | 179.6° | 179.7° |
| C7 | N1 | O2 | C9 | 0.3° | 17.5° |
| N1 | C7 | C8 | C9 | 0.6° | 15.4° |
| N1 | C7 | C8 | C6 | 179.8° | 180.0° |
| N1 | C7 | C8 | HC81 | 124.7° | 133.7° |
| N1 | C7 | C8 | HC82 | 125.9° | 102.9° |
| N1 | C7 | C6 | C5 | 14.4° | 0.0° |
| N1 | C7 | C6 | C1 | 165.0° | 179.7° |
| O2 | C9 | C8 | HC9 | 122.0° | 118.1° |
| O2 | C9 | C8 | C7 | 0.7° | 24.2° |
| O2 | C9 | C8 | HC81 | 124.6° | 142.5° |
| O2 | C9 | C8 | HC82 | 126.0° | 94.1° |
| C9 | C8 | C7 | HC81 | 125.2° | 118.3° |
| C9 | C8 | C7 | HC82 | 125.3° | 118.3° |
| C9 | C8 | HC81 | HC82 | 121.8° | 123.4° |
| C9 | C8 | C7 | C6 | 179.2° | 164.6° |
| HC9 | C9 | C8 | C7 | 121.3° | 93.8° |
| HC9 | C9 | C8 | HC81 | 113.5° | 24.4° |
| HC9 | C9 | C8 | HC82 | 4.0° | 147.8° |
| C7 | C8 | HC81 | HC82 | 121.8° | 123.4° |
| C8 | C7 | C6 | C5 | 165.8° | 180.0° |
| C8 | C7 | C6 | C1 | 14.8° | 0.3° |
| HC81 | C8 | C7 | C6 | 55.6° | 46.3° |
| HC82 | C8 | C7 | C6 | 53.9° | 77.1° |
| C7 | C6 | C5 | C1 | 179.4° | 179.7° |
| C7 | C6 | C5 | C4 | 179.6° | 180.0° |
| C7 | C6 | C5 | HC5 | 0.4° | 0.0° |
| C7 | C6 | C1 | C2 | 179.5° | 179.7° |
| C7 | C6 | C1 | HC1 | 0.5° | 0.2° |
| O1 | C3 | C4 | C5 | 179.9° | 180.0° |
| O1 | C3 | C2 | C1 | 180.0° | 179.7° |
| O1 | C3 | C2 | C4 | 180.0° | 180.0° |
| O1 | C3 | C2 | HC2 | 0.0° | 0.0° |
| O1 | C3 | C4 | HC4 | 0.1° | 0.0° |
| HO1 | O1 | C3 | C2 | 180.0° | 90.0° |
| HO1 | O1 | C3 | C4 | 0.1° | 90.0° |
| C6 | C5 | C4 | HC5 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.6° |
| C5 | C6 | C1 | HC1 | 179.9° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | HC4 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.3° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | HC4 | 180.0° | 180.0° |
| HC5 | C5 | C6 | C1 | 179.8° | 179.7° |
| HC5 | C5 | C4 | C3 | 179.8° | 180.0° |
| HC5 | C5 | C4 | HC4 | 0.1° | 0.0° |
| C6 | C1 | C2 | HC1 | 180.0° | 179.5° |
| C6 | C1 | C2 | C3 | 0.1° | 0.6° |
| C6 | C1 | C2 | HC2 | 179.9° | 179.7° |
| C1 | C2 | C3 | HC2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.3° |
| HC1 | C1 | C2 | C3 | 179.9° | 179.9° |
| HC1 | C1 | C2 | HC2 | 0.0° | 0.2° |
| C2 | C3 | C4 | HC4 | 179.9° | 180.0° |
| HC2 | C2 | C3 | C4 | 180.0° | 180.0° |
