IQH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.36Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C07 | sing | 1.51Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.51Å | |
| C08 | C09 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | doub | 1.35Å | 1.40Å | Aromatic |
| C09 | N12 | doub | 1.29Å | 1.37Å | Aromatic |
| C11 | N12 | sing | 1.34Å | 1.46Å | Aromatic |
| C09 | S13 | sing | 1.71Å | 1.60Å | Aromatic |
| C10 | S13 | sing | 1.71Å | 1.64Å | Aromatic |
| C11 | C14 | sing | 1.47Å | 1.46Å | |
| C14 | O15 | doub | 1.22Å | 1.23Å | |
| C14 | O16 | sing | 1.35Å | 1.27Å | |
| C03 | CL17 | sing | 1.74Å | 1.68Å | |
| C02 | H18 | sing | 1.08Å | 1.08Å | |
| C04 | H19 | sing | 1.08Å | 1.08Å | |
| C05 | H20 | sing | 1.08Å | 1.08Å | |
| C06 | H21 | sing | 1.08Å | 1.08Å | |
| C07 | H22 | sing | 1.09Å | 1.10Å | |
| C07 | H23 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.08Å | 1.08Å | |
| C08 | H24 | sing | 1.09Å | 1.10Å | |
| C08 | H25 | sing | 1.09Å | 1.10Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.8° | 120.0° |
| C02 | C01 | C06 | 118.6° | 120.0° |
| C02 | C01 | C07 | 121.6° | 120.0° |
| C01 | C02 | H18 | 119.6° | 120.0° |
| C02 | C03 | C04 | 120.3° | 120.0° |
| C02 | C03 | CL17 | 121.0° | 120.0° |
| C03 | C02 | H18 | 119.6° | 120.1° |
| C03 | C04 | C05 | 120.6° | 120.0° |
| C04 | C03 | CL17 | 118.6° | 120.0° |
| C03 | C04 | H19 | 119.7° | 120.0° |
| C04 | C05 | C06 | 118.2° | 120.0° |
| C05 | C04 | H19 | 119.7° | 120.0° |
| C04 | C05 | H20 | 120.9° | 120.0° |
| C01 | C06 | C05 | 121.3° | 120.1° |
| C06 | C01 | C07 | 119.8° | 120.0° |
| C01 | C06 | H21 | 119.3° | 120.0° |
| C06 | C05 | H20 | 120.9° | 120.0° |
| C05 | C06 | H21 | 119.4° | 120.0° |
| C01 | C07 | C08 | 114.0° | 109.5° |
| C01 | C07 | H22 | 108.3° | 109.4° |
| C01 | C07 | H23 | 108.3° | 109.5° |
| C07 | C08 | C09 | 113.2° | 109.4° |
| C08 | C07 | H22 | 108.3° | 109.4° |
| C08 | C07 | H23 | 108.3° | 109.5° |
| C07 | C08 | H24 | 108.5° | 109.4° |
| C07 | C08 | H25 | 108.5° | 109.4° |
| C08 | C09 | N12 | 118.5° | 124.7° |
| C08 | C09 | S13 | 125.2° | 124.7° |
| C09 | C08 | H24 | 108.5° | 109.5° |
| C09 | C08 | H25 | 108.5° | 109.5° |
| C10 | C11 | N12 | 109.0° | 113.7° |
| C11 | C10 | S13 | 113.3° | 108.8° |
| C10 | C11 | C14 | 132.1° | 123.2° |
| C11 | C10 | H26 | 123.3° | 125.6° |
| C09 | N12 | C11 | 108.4° | 115.7° |
| N12 | C09 | S13 | 116.2° | 110.6° |
| N12 | C11 | C14 | 118.9° | 123.2° |
| C09 | S13 | C10 | 93.1° | 91.1° |
| S13 | C10 | H26 | 123.4° | 125.6° |
| C11 | C14 | O15 | 118.2° | 120.0° |
| C11 | C14 | O16 | 119.2° | 120.0° |
| O15 | C14 | O16 | 122.3° | 120.0° |
| C14 | O16 | H1 | 109.5° | 117.0° |
| H22 | C07 | H23 | 109.5° | 109.5° |
| H24 | C08 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H18 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 2.8° | 0.0° |
| C02 | C01 | C06 | C07 | 178.8° | 179.8° |
| C02 | C01 | C06 | C05 | 5.3° | 0.0° |
| C02 | C01 | C07 | C08 | 47.9° | 90.0° |
| C01 | C02 | C03 | CL17 | 178.9° | 180.0° |
| C02 | C01 | C06 | H21 | 174.8° | 180.0° |
| C02 | C01 | C07 | H22 | 168.5° | 150.1° |
| C02 | C01 | C07 | H23 | 72.8° | 30.0° |
| C02 | C03 | C04 | CL17 | 176.1° | 180.0° |
| C02 | C03 | C04 | C05 | 1.7° | 0.1° |
| C03 | C02 | C01 | C06 | 4.6° | 0.0° |
| C03 | C02 | C01 | C07 | 176.7° | 179.8° |
| C02 | C03 | C04 | H19 | 178.3° | 179.9° |
| C03 | C04 | C05 | H19 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 2.3° | 0.1° |
| C04 | C03 | C02 | H18 | 177.2° | 180.0° |
| C03 | C04 | C05 | H20 | 177.7° | 180.0° |
| C04 | C05 | C06 | C01 | 4.1° | 0.1° |
| C04 | C05 | C06 | H20 | 180.0° | 179.9° |
| C05 | C04 | C03 | CL17 | 177.8° | 179.9° |
| C04 | C05 | C06 | H21 | 175.9° | 179.9° |
| C01 | C06 | C05 | H21 | 180.0° | 180.0° |
| C06 | C01 | C07 | C08 | 130.8° | 90.2° |
| C06 | C01 | C02 | H18 | 175.4° | 180.0° |
| C01 | C06 | C05 | H20 | 175.9° | 180.0° |
| C06 | C01 | C07 | H22 | 10.2° | 29.7° |
| C06 | C01 | C07 | H23 | 108.5° | 149.7° |
| C05 | C06 | C01 | C07 | 176.0° | 179.7° |
| C06 | C05 | C04 | H19 | 177.7° | 179.9° |
| C01 | C07 | C08 | H22 | 120.6° | 120.0° |
| C01 | C07 | C08 | H23 | 120.7° | 120.0° |
| C01 | C07 | C08 | C09 | 67.6° | 180.0° |
| C07 | C01 | C02 | H18 | 3.3° | 0.3° |
| C07 | C01 | C06 | H21 | 4.0° | 0.3° |
| C01 | C07 | H22 | H23 | 117.9° | 120.0° |
| C01 | C07 | C08 | H24 | 171.8° | 60.0° |
| C01 | C07 | C08 | H25 | 52.9° | 60.0° |
| C07 | C08 | C09 | H24 | 120.5° | 119.9° |
| C07 | C08 | C09 | H25 | 120.5° | 120.0° |
| C07 | C08 | C09 | N12 | 70.4° | 90.0° |
| C07 | C08 | C09 | S13 | 106.3° | 90.0° |
| C08 | C07 | H22 | H23 | 117.9° | 120.1° |
| C07 | C08 | H24 | H25 | 118.3° | 120.0° |
| C08 | C09 | N12 | S13 | 176.9° | 180.0° |
| C08 | C09 | N12 | C11 | 176.3° | 180.0° |
| C08 | C09 | S13 | C10 | 176.6° | 180.0° |
| C09 | C08 | C07 | H22 | 53.0° | 60.0° |
| C09 | C08 | C07 | H23 | 171.7° | 60.0° |
| C09 | C08 | H24 | H25 | 118.3° | 120.1° |
| C10 | C11 | N12 | C09 | 0.9° | 0.0° |
| C10 | C11 | N12 | C14 | 177.0° | 180.0° |
| C11 | C10 | S13 | C09 | 0.4° | 0.0° |
| C11 | C10 | S13 | H26 | 180.0° | 179.8° |
| C10 | C11 | C14 | O15 | 13.3° | 0.0° |
| C10 | C11 | C14 | O16 | 160.3° | 180.0° |
| N12 | C09 | S13 | C10 | 0.1° | 0.0° |
| C09 | N12 | C11 | C14 | 177.8° | 180.0° |
| N12 | C09 | C08 | H24 | 50.2° | 29.9° |
| N12 | C09 | C08 | H25 | 169.1° | 150.0° |
| C11 | N12 | C09 | S13 | 0.6° | 0.0° |
| N12 | C11 | C10 | S13 | 0.8° | 0.0° |
| N12 | C11 | C14 | O15 | 170.6° | 180.0° |
| N12 | C11 | C14 | O16 | 15.8° | 0.0° |
| N12 | C11 | C10 | H26 | 179.2° | 179.7° |
| C09 | S13 | C10 | H26 | 179.6° | 179.8° |
| S13 | C09 | C08 | H24 | 133.2° | 150.1° |
| S13 | C09 | C08 | H25 | 14.3° | 30.0° |
| S13 | C10 | C11 | C14 | 177.2° | 180.0° |
| C11 | C14 | O15 | O16 | 173.4° | 180.0° |
| C14 | C11 | C10 | H26 | 2.8° | 0.2° |
| C11 | C14 | O16 | H1 | 173.3° | 179.9° |
| O15 | C14 | O16 | H1 | 0.0° | 0.0° |
| CL17 | C03 | C02 | H18 | 1.1° | 0.0° |
| CL17 | C03 | C04 | H19 | 2.2° | 0.1° |
| H19 | C04 | C05 | H20 | 2.3° | 0.1° |
| H20 | C05 | C06 | H21 | 4.1° | 0.0° |
| H22 | C07 | C08 | H24 | 67.5° | NaN° |
| H22 | C07 | C08 | H25 | 173.6° | 60.0° |
| H23 | C07 | C08 | H24 | 51.2° | 60.0° |
| H23 | C07 | C08 | H25 | 67.8° | 180.0° |
