IQD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.36Å | 1.40Å | |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.48Å | Aromatic |
| C02 | C12 | sing | 1.38Å | 1.47Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.45Å | |
| C12 | C06 | doub | 1.40Å | 1.44Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.37Å | |
| C05 | C06 | sing | 1.39Å | 1.43Å | Aromatic |
| C06 | C07 | sing | 1.47Å | 1.47Å | |
| C10 | N09 | doub | 1.29Å | 1.41Å | |
| C07 | N09 | sing | 1.34Å | 1.34Å | |
| C07 | O08 | doub | 1.22Å | 1.35Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 122.9° | 120.2° |
| O01 | C02 | C12 | 115.1° | 120.2° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| C02 | C03 | C04 | 118.3° | 120.2° |
| C03 | C02 | C12 | 122.0° | 119.6° |
| C02 | C03 | H2 | 120.8° | 119.9° |
| C03 | C04 | C05 | 120.1° | 120.5° |
| C04 | C03 | H2 | 120.8° | 119.9° |
| C03 | C04 | H3 | 119.9° | 119.7° |
| C02 | C12 | C11 | 122.2° | 122.1° |
| C02 | C12 | C06 | 118.0° | 120.5° |
| C04 | C05 | C06 | 120.4° | 119.7° |
| C05 | C04 | H3 | 120.0° | 119.7° |
| C04 | C05 | H4 | 119.8° | 120.2° |
| C11 | C12 | C06 | 119.8° | 117.5° |
| C12 | C11 | C10 | 118.7° | 117.2° |
| C12 | C11 | H6 | 107.1° | 108.0° |
| C12 | C11 | H7 | 107.1° | 107.7° |
| C12 | C06 | C05 | 120.6° | 119.5° |
| C12 | C06 | C07 | 115.2° | 119.0° |
| C11 | C10 | N09 | 123.6° | 120.4° |
| C11 | C10 | H5 | 118.2° | 119.8° |
| C10 | C11 | H6 | 107.1° | 107.9° |
| C10 | C11 | H7 | 107.1° | 107.9° |
| C05 | C06 | C07 | 123.8° | 121.5° |
| C06 | C05 | H4 | 119.8° | 120.1° |
| C06 | C07 | N09 | 124.8° | 122.0° |
| C06 | C07 | O08 | 116.0° | 119.0° |
| C10 | N09 | C07 | 117.5° | 124.0° |
| N09 | C10 | H5 | 118.2° | 119.8° |
| N09 | C07 | O08 | 118.4° | 119.0° |
| H6 | C11 | H7 | 109.5° | 107.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C12 | 178.6° | 179.7° |
| O01 | C02 | C03 | C04 | 176.7° | 180.0° |
| O01 | C02 | C12 | C11 | 0.3° | 0.5° |
| O01 | C02 | C12 | C06 | 177.6° | 179.8° |
| O01 | C02 | C03 | H2 | 3.3° | 0.1° |
| C02 | C03 | C04 | H2 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 7.6° | 0.1° |
| C03 | C02 | C12 | C11 | 178.4° | 179.8° |
| C03 | C02 | C12 | C06 | 3.7° | 0.5° |
| C03 | C02 | O01 | H1 | 180.0° | 89.7° |
| C02 | C03 | C04 | H3 | 172.4° | 179.9° |
| C04 | C03 | C02 | C12 | 1.9° | 0.3° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 7.6° | 0.0° |
| C03 | C04 | C05 | H4 | 172.4° | 180.0° |
| C02 | C12 | C11 | C06 | 177.9° | 179.3° |
| C02 | C12 | C11 | C10 | 178.5° | 179.7° |
| C02 | C12 | C06 | C05 | 3.8° | 0.5° |
| C02 | C12 | C06 | C07 | 177.2° | 179.7° |
| C12 | C02 | O01 | H1 | 1.3° | 90.0° |
| C12 | C02 | C03 | H2 | 178.0° | 179.8° |
| C02 | C12 | C11 | H6 | 60.2° | 57.6° |
| C02 | C12 | C11 | H7 | 57.2° | 58.5° |
| C04 | C05 | C06 | C12 | 1.8° | 0.2° |
| C04 | C05 | C06 | H4 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 171.0° | 180.0° |
| C05 | C04 | C03 | H2 | 172.4° | 180.0° |
| C12 | C11 | C10 | H6 | 121.3° | 122.1° |
| C12 | C11 | C10 | H7 | 121.3° | 121.7° |
| C11 | C12 | C06 | C05 | 178.2° | 179.8° |
| C11 | C12 | C06 | C07 | 4.8° | 0.4° |
| C12 | C11 | C10 | N09 | 3.0° | 0.2° |
| C12 | C11 | C10 | H5 | 177.0° | 179.8° |
| C12 | C11 | H6 | H7 | 115.8° | 116.1° |
| C06 | C12 | C11 | C10 | 3.6° | 0.4° |
| C12 | C06 | C05 | C07 | 172.8° | 179.8° |
| C12 | C06 | C07 | N09 | 6.1° | 0.2° |
| C12 | C06 | C07 | O08 | 175.9° | 179.7° |
| C12 | C06 | C05 | H4 | 178.2° | 179.8° |
| C06 | C12 | C11 | H6 | 117.7° | 121.7° |
| C06 | C12 | C11 | H7 | 124.9° | 122.2° |
| C11 | C10 | N09 | H5 | 180.0° | 179.9° |
| C11 | C10 | N09 | C07 | 3.9° | 0.1° |
| C10 | C11 | H6 | H7 | 115.8° | 116.3° |
| C05 | C06 | C07 | N09 | 179.2° | 180.0° |
| C05 | C06 | C07 | O08 | 11.0° | 0.0° |
| C06 | C05 | C04 | H3 | 172.4° | 180.0° |
| C06 | C07 | N09 | C10 | 5.6° | 0.1° |
| C06 | C07 | N09 | O08 | 169.6° | 179.9° |
| C07 | C06 | C05 | H4 | 9.0° | 0.0° |
| C10 | N09 | C07 | O08 | 175.2° | 180.0° |
| N09 | C10 | C11 | H6 | 118.3° | 122.0° |
| N09 | C10 | C11 | H7 | 124.3° | 121.8° |
| C07 | N09 | C10 | H5 | 176.0° | 180.0° |
| H2 | C03 | C04 | H3 | 7.6° | 0.1° |
| H3 | C04 | C05 | H4 | 7.6° | 0.0° |
| H5 | C10 | C11 | H6 | 61.7° | 58.1° |
| H5 | C10 | C11 | H7 | 55.7° | 58.1° |
