IUI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N | doub | 1.28Å | 1.33Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.74Å | Aromatic |
| S | C6 | sing | 1.75Å | 1.73Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C2 | C16 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| C9 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.46Å | 1.48Å | |
| C6 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.45Å | 1.45Å | Aromatic |
| C7 | O | doub | 1.22Å | 1.23Å | |
| F | C15 | sing | 1.40Å | 1.32Å | |
| C12 | S1 | sing | 1.76Å | 1.76Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C5 | N3 | sing | 1.39Å | 1.35Å | |
| S1 | C15 | sing | 1.81Å | 1.85Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| F2 | C15 | sing | 1.40Å | 1.32Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | F1 | sing | 1.40Å | 1.32Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | N1 | C3 | 119.7° | 122.3° |
| N1 | N | C2 | 120.5° | 122.6° |
| N1 | C3 | S | 123.0° | 130.6° |
| N1 | C3 | C4 | 124.0° | 119.4° |
| N | C2 | C16 | 114.7° | 119.9° |
| N | C2 | C1 | 123.0° | 120.2° |
| C3 | S | C6 | 90.9° | 92.5° |
| S | C3 | C4 | 113.0° | 110.0° |
| S | C6 | C7 | 116.2° | 124.5° |
| S | C6 | C5 | 113.6° | 111.1° |
| C11 | C10 | C9 | 121.2° | 120.0° |
| C10 | C11 | C12 | 119.1° | 120.0° |
| C11 | C10 | H9 | 119.4° | 120.0° |
| C10 | C11 | H10 | 120.4° | 120.0° |
| C10 | C9 | C8 | 121.4° | 119.9° |
| C10 | C9 | C14 | 118.5° | 120.1° |
| C9 | C10 | H9 | 119.4° | 120.0° |
| C3 | C4 | C1 | 115.7° | 117.5° |
| C3 | C4 | C5 | 111.2° | 112.3° |
| C11 | C12 | S1 | 119.8° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C12 | C11 | H10 | 120.5° | 120.1° |
| C8 | N2 | C7 | 122.2° | 120.0° |
| N2 | C8 | C9 | 113.8° | 109.5° |
| N2 | C8 | H1 | 108.4° | 109.5° |
| N2 | C8 | H2 | 108.4° | 109.5° |
| C8 | N2 | H3 | 118.9° | 120.0° |
| N2 | C7 | C6 | 116.1° | 120.0° |
| N2 | C7 | O | 123.3° | 120.0° |
| C7 | N2 | H3 | 118.9° | 120.0° |
| C8 | C9 | C14 | 120.1° | 120.0° |
| C9 | C8 | H1 | 108.4° | 109.4° |
| C9 | C8 | H2 | 108.4° | 109.5° |
| C16 | C2 | C1 | 122.2° | 119.9° |
| C2 | C16 | H13 | 109.5° | 109.5° |
| C2 | C16 | H14 | 109.5° | 109.5° |
| C2 | C16 | H15 | 109.5° | 109.5° |
| C2 | C1 | C4 | 117.1° | 118.1° |
| C2 | C1 | C | 119.0° | 120.9° |
| O2 | S1 | C12 | 109.5° | 104.3° |
| O2 | S1 | C15 | 105.0° | 110.5° |
| O2 | S1 | O1 | 120.0° | 121.0° |
| C9 | C14 | C13 | 121.3° | 120.0° |
| C9 | C14 | H12 | 119.4° | 120.0° |
| C7 | C6 | C5 | 130.2° | 124.4° |
| C6 | C7 | O | 120.7° | 120.0° |
| C6 | C5 | C4 | 111.4° | 114.0° |
| C6 | C5 | N3 | 122.8° | 123.0° |
| C1 | C4 | C5 | 133.1° | 130.2° |
| C4 | C1 | C | 123.9° | 121.0° |
| C4 | C5 | N3 | 125.8° | 123.0° |
| F | C15 | S1 | 110.5° | 109.5° |
| F | C15 | F2 | 108.4° | 109.4° |
| F | C15 | F1 | 108.3° | 109.5° |
| S1 | C12 | C13 | 119.5° | 120.0° |
| C12 | S1 | C15 | 107.0° | 104.5° |
| C12 | S1 | O1 | 109.4° | 104.3° |
| C12 | C13 | C14 | 119.1° | 120.0° |
| C12 | C13 | H11 | 120.5° | 120.0° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.4° | 109.4° |
| C5 | N3 | H4 | 109.5° | 120.0° |
| C5 | N3 | H5 | 109.5° | 120.0° |
| C15 | S1 | O1 | 105.0° | 110.5° |
| S1 | C15 | F2 | 110.7° | 109.5° |
| S1 | C15 | F1 | 110.5° | 109.5° |
| F2 | C15 | F1 | 108.3° | 109.5° |
| C14 | C13 | H11 | 120.4° | 120.0° |
| C13 | C14 | H12 | 119.3° | 120.0° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H4 | N3 | H5 | 109.5° | 120.0° |
| H6 | C | H7 | 109.4° | 109.5° |
| H6 | C | H8 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.4° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H13 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | N1 | C3 | S | 178.7° | 180.0° |
| N | N1 | C3 | C4 | 0.6° | 0.1° |
| N1 | N | C2 | C16 | 177.7° | 180.0° |
| N1 | N | C2 | C1 | 0.5° | 0.0° |
| C3 | N1 | N | C2 | 0.3° | 0.1° |
| N1 | C3 | S | C4 | 179.4° | 179.9° |
| N1 | C3 | S | C6 | 179.3° | 179.9° |
| N1 | C3 | C4 | C1 | 0.2° | 0.1° |
| N1 | C3 | C4 | C5 | 179.3° | 179.9° |
| N | C2 | C16 | C1 | 178.3° | 180.0° |
| N | C2 | C1 | C4 | 0.9° | 0.0° |
| N | C2 | C1 | C | 178.0° | 180.0° |
| N | C2 | C16 | H13 | 0.0° | 90.0° |
| N | C2 | C16 | H14 | 120.0° | 30.0° |
| N | C2 | C16 | H15 | 120.0° | 150.0° |
| C3 | S | C6 | C7 | 178.0° | 180.0° |
| C3 | S | C6 | C5 | 0.0° | 0.0° |
| S | C3 | C4 | C1 | 179.2° | 180.0° |
| S | C3 | C4 | C5 | 0.1° | 0.0° |
| C6 | S | C3 | C4 | 0.1° | 0.0° |
| S | C6 | C7 | N2 | 31.9° | 0.0° |
| S | C6 | C7 | C5 | 177.7° | 180.0° |
| S | C6 | C5 | C4 | 0.0° | 0.0° |
| S | C6 | C7 | O | 149.0° | 180.0° |
| S | C6 | C5 | N3 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 178.2° | 180.0° |
| C11 | C10 | C9 | C14 | 0.7° | 0.2° |
| C10 | C11 | C12 | S1 | 179.5° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C9 | C10 | C11 | C12 | 0.5° | 0.1° |
| C10 | C9 | C8 | N2 | 78.8° | 89.8° |
| C10 | C9 | C8 | C14 | 178.9° | 179.8° |
| C10 | C9 | C14 | C13 | 0.4° | 0.5° |
| C10 | C9 | C8 | H1 | 160.6° | 150.3° |
| C10 | C9 | C8 | H2 | 41.9° | 30.3° |
| C9 | C10 | C11 | H10 | 179.6° | 179.9° |
| C10 | C9 | C14 | H12 | 179.6° | 179.8° |
| C3 | C4 | C1 | C2 | 0.5° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C1 | C5 | 178.8° | 180.0° |
| C3 | C4 | C1 | C | 178.4° | 180.0° |
| C3 | C4 | C5 | N3 | 179.9° | 180.0° |
| C11 | C12 | S1 | O2 | 4.2° | 26.1° |
| C11 | C12 | S1 | C13 | 179.6° | 180.0° |
| C11 | C12 | S1 | C15 | 109.2° | 89.9° |
| C11 | C12 | S1 | O1 | 137.6° | 154.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.2° |
| C12 | C11 | C10 | H9 | 179.6° | 180.0° |
| C11 | C12 | C13 | H11 | 179.6° | 180.0° |
| C8 | N2 | C7 | H3 | 180.0° | 180.0° |
| N2 | C8 | C9 | H1 | 120.7° | 120.0° |
| N2 | C8 | C9 | H2 | 120.6° | 120.0° |
| N2 | C8 | C9 | C14 | 102.3° | 90.0° |
| C8 | N2 | C7 | C6 | 172.1° | 180.0° |
| C8 | N2 | C7 | O | 7.0° | 0.0° |
| N2 | C8 | H1 | H2 | 118.1° | 120.0° |
| C7 | N2 | C8 | C9 | 77.1° | 179.9° |
| N2 | C7 | C6 | O | 179.1° | 180.0° |
| N2 | C7 | C6 | C5 | 145.9° | 180.0° |
| C7 | N2 | C8 | H1 | 43.5° | 60.0° |
| C7 | N2 | C8 | H2 | 162.3° | 60.0° |
| C8 | C9 | C14 | C13 | 178.6° | 179.8° |
| C9 | C8 | H1 | H2 | 118.0° | 120.0° |
| C9 | C8 | N2 | H3 | 102.8° | 0.0° |
| C8 | C9 | C10 | H9 | 1.7° | 0.0° |
| C8 | C9 | C14 | H12 | 1.4° | 0.0° |
| C16 | C2 | C1 | C4 | 177.2° | 180.0° |
| C16 | C2 | C1 | C | 3.9° | 0.0° |
| C2 | C16 | H13 | H14 | 120.0° | 120.0° |
| C2 | C16 | H13 | H15 | 120.0° | 120.0° |
| C2 | C16 | H14 | H15 | 120.0° | 120.0° |
| C2 | C1 | C4 | C | 178.8° | 180.0° |
| C2 | C1 | C4 | C5 | 178.3° | 180.0° |
| C2 | C1 | C | H6 | 90.5° | 96.0° |
| C2 | C1 | C | H7 | 149.5° | 24.1° |
| C2 | C1 | C | H8 | 29.5° | 144.0° |
| C1 | C2 | C16 | H13 | 178.3° | 90.0° |
| C1 | C2 | C16 | H14 | 58.3° | 150.0° |
| C1 | C2 | C16 | H15 | 61.7° | 30.0° |
| O2 | S1 | C15 | F | 4.2° | 68.4° |
| O2 | S1 | C12 | C15 | 113.3° | 116.0° |
| O2 | S1 | C12 | O1 | 133.4° | 127.9° |
| O2 | S1 | C12 | C13 | 176.2° | 153.9° |
| O2 | S1 | C15 | O1 | 127.5° | 136.7° |
| O2 | S1 | C15 | F2 | 115.9° | 51.6° |
| O2 | S1 | C15 | F1 | 124.0° | 171.6° |
| C9 | C14 | C13 | C12 | 0.2° | 0.4° |
| C9 | C14 | C13 | H12 | 180.0° | 179.8° |
| C14 | C9 | C8 | H1 | 18.4° | 30.0° |
| C14 | C9 | C8 | H2 | 137.0° | 150.0° |
| C14 | C9 | C10 | H9 | 179.3° | 179.8° |
| C9 | C14 | C13 | H11 | 179.9° | 179.8° |
| C7 | C6 | C5 | C4 | 177.8° | 180.0° |
| C7 | C6 | C5 | N3 | 2.2° | 0.1° |
| C6 | C7 | N2 | H3 | 7.9° | 0.0° |
| C6 | C5 | C4 | C1 | 178.9° | 180.0° |
| C6 | C5 | C4 | N3 | 180.0° | 180.0° |
| C5 | C6 | C7 | O | 33.3° | 0.0° |
| C6 | C5 | N3 | H4 | 180.0° | 161.0° |
| C6 | C5 | N3 | H5 | 60.0° | 19.0° |
| C1 | C4 | C5 | N3 | 1.1° | 0.0° |
| C4 | C1 | C | H6 | 90.6° | 84.0° |
| C4 | C1 | C | H7 | 29.4° | 156.0° |
| C4 | C1 | C | H8 | 149.3° | 36.0° |
| C5 | C4 | C1 | C | 2.8° | 0.0° |
| C4 | C5 | N3 | H4 | 0.0° | 19.1° |
| C4 | C5 | N3 | H5 | 120.0° | 161.0° |
| O | C7 | N2 | H3 | 173.0° | 180.0° |
| F | C15 | S1 | C12 | 120.5° | 180.0° |
| F | C15 | S1 | F2 | 120.1° | 120.0° |
| F | C15 | S1 | F1 | 119.9° | 120.0° |
| F | C15 | S1 | O1 | 123.3° | 68.3° |
| F | C15 | F2 | F1 | 117.3° | 120.0° |
| C12 | S1 | C15 | O1 | 116.2° | 111.7° |
| C12 | S1 | C15 | F2 | 0.4° | 60.0° |
| S1 | C12 | C13 | C14 | 179.2° | 179.8° |
| C12 | S1 | C15 | F1 | 119.6° | 60.0° |
| S1 | C12 | C11 | H10 | 0.5° | 0.1° |
| S1 | C12 | C13 | H11 | 0.8° | 0.0° |
| C13 | C12 | S1 | C15 | 70.4° | 90.0° |
| C13 | C12 | S1 | O1 | 42.8° | 26.1° |
| C12 | C13 | C14 | H11 | 180.0° | 179.8° |
| C13 | C12 | C11 | H10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H12 | 179.8° | 179.8° |
| C1 | C | H6 | H7 | 120.0° | 120.1° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C5 | N3 | H4 | H5 | 120.0° | 179.9° |
| S1 | C15 | F2 | F1 | 121.4° | 120.0° |
| O1 | S1 | C15 | F2 | 116.6° | 171.7° |
| O1 | S1 | C15 | F1 | 3.4° | 51.7° |
| H1 | C8 | N2 | H3 | 136.5° | 120.0° |
| H2 | C8 | N2 | H3 | 17.8° | 120.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H9 | C10 | C11 | H10 | 0.4° | 0.1° |
| H11 | C13 | C14 | H12 | 0.1° | 0.0° |
| H13 | C16 | H14 | H15 | 120.0° | 120.0° |
