IWI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.35Å | 1.43Å | Aromatic |
| C02 | N03 | sing | 1.34Å | 1.48Å | Aromatic |
| N03 | C04 | doub | 1.29Å | 1.42Å | Aromatic |
| C01 | S05 | sing | 1.71Å | 1.55Å | Aromatic |
| C04 | S05 | sing | 1.71Å | 1.68Å | Aromatic |
| C02 | C06 | sing | 1.47Å | 1.44Å | |
| C06 | O07 | doub | 1.22Å | 1.24Å | |
| C06 | O08 | sing | 1.35Å | 1.26Å | |
| C04 | C09 | sing | 1.51Å | 1.49Å | |
| C09 | C10 | sing | 1.51Å | 1.43Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.28Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.29Å | Aromatic |
| C14 | CL16 | sing | 1.74Å | 1.64Å | |
| C01 | H17 | sing | 1.08Å | 1.08Å | |
| O08 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C13 | H23 | sing | 1.08Å | 1.08Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 108.7° | 113.7° |
| C02 | C01 | S05 | 115.6° | 108.8° |
| C01 | C02 | C06 | 131.0° | 123.2° |
| C02 | C01 | H17 | 122.2° | 125.6° |
| C02 | N03 | C04 | 108.3° | 115.8° |
| N03 | C02 | C06 | 120.2° | 123.2° |
| N03 | C04 | S05 | 112.2° | 110.6° |
| N03 | C04 | C09 | 119.2° | 124.7° |
| C01 | S05 | C04 | 95.0° | 91.1° |
| S05 | C01 | H17 | 122.2° | 125.6° |
| S05 | C04 | C09 | 128.4° | 124.7° |
| C02 | C06 | O07 | 119.6° | 120.0° |
| C02 | C06 | O08 | 117.3° | 120.0° |
| O07 | C06 | O08 | 123.0° | 120.0° |
| C06 | O08 | H1 | 109.5° | 117.0° |
| C04 | C09 | C10 | 102.0° | 109.5° |
| C04 | C09 | H19 | 111.3° | 109.4° |
| C04 | C09 | H20 | 111.3° | 109.5° |
| C09 | C10 | C11 | 132.5° | 120.1° |
| C09 | C10 | C15 | 102.9° | 120.0° |
| C10 | C09 | H19 | 111.3° | 109.5° |
| C10 | C09 | H20 | 111.3° | 109.5° |
| C10 | C11 | C12 | 118.4° | 120.1° |
| C11 | C10 | C15 | 124.5° | 120.0° |
| C10 | C11 | H21 | 120.8° | 119.9° |
| C11 | C12 | C13 | 116.7° | 120.0° |
| C12 | C11 | H21 | 120.8° | 120.0° |
| C11 | C12 | H22 | 121.6° | 120.0° |
| C12 | C13 | C14 | 116.9° | 120.0° |
| C12 | C13 | H23 | 121.5° | 120.0° |
| C13 | C12 | H22 | 121.7° | 120.0° |
| C13 | C14 | C15 | 127.5° | 120.0° |
| C13 | C14 | CL16 | 133.3° | 120.0° |
| C14 | C13 | H23 | 121.5° | 119.9° |
| C10 | C15 | C14 | 115.8° | 120.0° |
| C10 | C15 | H24 | 122.1° | 120.0° |
| C15 | C14 | CL16 | 99.1° | 120.0° |
| C14 | C15 | H24 | 122.1° | 120.0° |
| H19 | C09 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C06 | 177.2° | 179.9° |
| C01 | C02 | N03 | C04 | 3.9° | 0.1° |
| C02 | C01 | S05 | H17 | 180.0° | 179.8° |
| C02 | C01 | S05 | C04 | 0.2° | 0.0° |
| C01 | C02 | C06 | O07 | 15.3° | 0.1° |
| C01 | C02 | C06 | O08 | 166.5° | 179.9° |
| N03 | C02 | C01 | S05 | 2.2° | 0.1° |
| C02 | N03 | C04 | S05 | 4.2° | 0.0° |
| N03 | C02 | C06 | O07 | 168.3° | 180.0° |
| N03 | C02 | C06 | O08 | 10.0° | 0.0° |
| C02 | N03 | C04 | C09 | 179.0° | 180.0° |
| N03 | C02 | C01 | H17 | 177.9° | 179.8° |
| N03 | C04 | S05 | C01 | 2.7° | 0.0° |
| N03 | C04 | S05 | C09 | 174.3° | 180.0° |
| C04 | N03 | C02 | C06 | 173.3° | 180.0° |
| N03 | C04 | C09 | C10 | 108.9° | 90.0° |
| N03 | C04 | C09 | H19 | 132.3° | 150.0° |
| N03 | C04 | C09 | H20 | 9.9° | 30.0° |
| S05 | C01 | C02 | C06 | 174.6° | 180.0° |
| C01 | S05 | C04 | C09 | 177.0° | 180.0° |
| S05 | C04 | C09 | C10 | 65.0° | 90.0° |
| C04 | S05 | C01 | H17 | 179.7° | 179.8° |
| S05 | C04 | C09 | H19 | 53.8° | 30.0° |
| S05 | C04 | C09 | H20 | 176.2° | 150.0° |
| C02 | C06 | O07 | O08 | 178.2° | 179.9° |
| C06 | C02 | C01 | H17 | 5.3° | 0.2° |
| C02 | C06 | O08 | H1 | 178.2° | 179.9° |
| O07 | C06 | O08 | H1 | 0.0° | 0.0° |
| C04 | C09 | C10 | H19 | 118.8° | 120.0° |
| C04 | C09 | C10 | H20 | 118.8° | 120.0° |
| C04 | C09 | C10 | C11 | 70.2° | 89.9° |
| C04 | C09 | C10 | C15 | 106.1° | 90.3° |
| C04 | C09 | H19 | H20 | 123.4° | 120.0° |
| C09 | C10 | C11 | C15 | 175.7° | 179.8° |
| C09 | C10 | C11 | C12 | 179.6° | 179.8° |
| C09 | C10 | C15 | C14 | 179.0° | 179.7° |
| C09 | C10 | C11 | H21 | 0.4° | 0.2° |
| C09 | C10 | C15 | H24 | 1.0° | 0.2° |
| C10 | C09 | H19 | H20 | 123.5° | 120.0° |
| C10 | C11 | C12 | H21 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C15 | C14 | 4.2° | 0.1° |
| C11 | C10 | C15 | H24 | 175.8° | 180.0° |
| C11 | C10 | C09 | H19 | 171.0° | 30.0° |
| C11 | C10 | C09 | H20 | 48.6° | 150.0° |
| C10 | C11 | C12 | H22 | 179.6° | 180.0° |
| C11 | C12 | C13 | H22 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.1° | 0.1° |
| C12 | C11 | C10 | C15 | 3.8° | 0.0° |
| C11 | C12 | C13 | H23 | 177.9° | 179.9° |
| C12 | C13 | C14 | H23 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.8° | 0.0° |
| C12 | C13 | C14 | CL16 | 178.5° | 180.0° |
| C13 | C12 | C11 | H21 | 179.6° | 179.9° |
| C13 | C14 | C15 | C10 | 1.3° | 0.0° |
| C13 | C14 | C15 | CL16 | 179.8° | 180.0° |
| C13 | C14 | C15 | H24 | 178.7° | 180.0° |
| C14 | C13 | C12 | H22 | 177.9° | 180.0° |
| C10 | C15 | C14 | H24 | 180.0° | 179.9° |
| C10 | C15 | C14 | CL16 | 178.5° | 180.0° |
| C15 | C10 | C11 | H21 | 176.1° | 180.0° |
| C15 | C10 | C09 | H19 | 12.6° | 149.7° |
| C15 | C10 | C09 | H20 | 135.1° | 29.8° |
| C15 | C14 | C13 | H23 | 178.2° | 180.0° |
| CL16 | C14 | C13 | H23 | 1.6° | 0.0° |
| CL16 | C14 | C15 | H24 | 1.5° | 0.1° |
| H21 | C11 | C12 | H22 | 0.4° | 0.0° |
| H23 | C13 | C12 | H22 | 2.1° | 0.0° |
