IZE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.55Å | 1.49Å | |
| C1 | S5 | sing | 1.84Å | 1.81Å | |
| C1 | C11 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.50Å | 1.50Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C3 | N4 | sing | 1.34Å | 1.32Å | |
| C3 | O9 | doub | 1.21Å | 1.22Å | |
| N4 | S5 | sing | 1.68Å | 1.80Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| S5 | O6 | doub | 1.42Å | 1.64Å | |
| S5 | O7 | doub | 1.42Å | 1.60Å | |
| C11 | C12 | doub | 1.38Å | 1.47Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.46Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.46Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.47Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.46Å | Aromatic |
| C14 | C21 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.45Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | N45 | sing | 1.46Å | 1.47Å | |
| C22 | C25 | sing | 1.51Å | 1.52Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| N45 | C7 | sing | 1.35Å | 1.33Å | |
| N45 | H45 | sing | 0.97Å | 1.00Å | |
| C17 | C19 | doub | 1.37Å | 1.47Å | Aromatic |
| C17 | C6 | sing | 1.39Å | 1.47Å | Aromatic |
| C17 | C28 | sing | 1.51Å | 1.45Å | |
| C19 | C23 | sing | 1.40Å | 1.46Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | C4 | doub | 1.41Å | 1.46Å | Aromatic |
| C23 | N11 | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.46Å | Aromatic |
| C4 | N13 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N11 | C25 | doub | 1.30Å | 1.41Å | Aromatic |
| C25 | N13 | sing | 1.36Å | 1.41Å | Aromatic |
| N13 | HA | sing | 0.97Å | 1.00Å | |
| C28 | F1 | sing | 1.40Å | 1.43Å | |
| C28 | F3 | sing | 1.40Å | 1.42Å | |
| C28 | F2 | sing | 1.40Å | 1.41Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | O1 | doub | 1.21Å | 1.24Å | |
| C8 | F4 | sing | 1.40Å | 1.42Å | |
| C8 | F6 | sing | 1.40Å | 1.40Å | |
| C8 | F5 | sing | 1.40Å | 1.41Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S5 | 103.9° | 99.1° |
| C2 | C1 | C11 | 119.0° | 111.5° |
| C2 | C1 | H1 | 108.0° | 111.4° |
| C1 | C2 | C3 | 108.5° | 108.6° |
| C1 | C2 | H2C1 | 110.0° | 109.6° |
| C1 | C2 | H2C2 | 109.8° | 109.7° |
| S5 | C1 | C11 | 112.3° | 111.5° |
| S5 | C1 | H1 | 115.4° | 111.5° |
| C1 | S5 | N4 | 90.4° | 99.6° |
| C1 | S5 | O6 | 110.2° | 112.1° |
| C1 | S5 | O7 | 106.0° | 112.1° |
| C11 | C1 | H1 | 98.7° | 111.2° |
| C1 | C11 | C12 | 120.3° | 120.0° |
| C1 | C11 | C16 | 119.5° | 120.0° |
| C3 | C2 | H2C1 | 110.0° | 109.7° |
| C3 | C2 | H2C2 | 109.8° | 109.7° |
| C2 | C3 | N4 | 113.8° | 118.5° |
| C2 | C3 | O9 | 126.0° | 120.7° |
| H2C1 | C2 | H2C2 | 108.7° | 109.5° |
| N4 | C3 | O9 | 120.1° | 120.8° |
| C3 | N4 | S5 | 111.3° | 107.9° |
| C3 | N4 | H4 | 124.3° | 126.1° |
| S5 | N4 | H4 | 124.3° | 126.0° |
| N4 | S5 | O6 | 118.1° | 103.3° |
| N4 | S5 | O7 | 115.3° | 103.4° |
| O6 | S5 | O7 | 113.5° | 122.6° |
| C12 | C11 | C16 | 120.2° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C11 | C12 | H12 | 120.2° | 120.0° |
| C11 | C16 | C15 | 120.2° | 120.0° |
| C11 | C16 | H16 | 119.9° | 120.0° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C14 | C13 | H13 | 120.2° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | C21 | 120.2° | 120.0° |
| C15 | C14 | C21 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C14 | C21 | C22 | 111.9° | 109.5° |
| C14 | C21 | H211 | 108.1° | 109.4° |
| C14 | C21 | H212 | 108.7° | 109.5° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C22 | C21 | H211 | 108.1° | 109.5° |
| C22 | C21 | H212 | 108.7° | 109.5° |
| C21 | C22 | N45 | 108.2° | 109.5° |
| C21 | C22 | C25 | 107.7° | 109.4° |
| C21 | C22 | H22 | 111.6° | 109.5° |
| H211 | C21 | H212 | 111.4° | 109.5° |
| N45 | C22 | C25 | 109.8° | 109.5° |
| N45 | C22 | H22 | 109.5° | 109.5° |
| C22 | N45 | C7 | 119.7° | 120.0° |
| C22 | N45 | H45 | 120.1° | 120.0° |
| C25 | C22 | H22 | 110.0° | 109.4° |
| C22 | C25 | N11 | 122.1° | 125.0° |
| C22 | C25 | N13 | 118.5° | 124.9° |
| C7 | N45 | H45 | 120.1° | 120.0° |
| N45 | C7 | C8 | 119.2° | 120.0° |
| N45 | C7 | O1 | 120.7° | 120.0° |
| C19 | C17 | C6 | 120.1° | 120.7° |
| C19 | C17 | C28 | 118.3° | 119.6° |
| C17 | C19 | C23 | 119.9° | 119.8° |
| C17 | C19 | H19 | 120.0° | 120.1° |
| C6 | C17 | C28 | 121.6° | 119.7° |
| C17 | C6 | C5 | 119.6° | 120.4° |
| C17 | C6 | H6 | 120.2° | 119.8° |
| C17 | C28 | F1 | 113.2° | 109.5° |
| C17 | C28 | F3 | 115.0° | 109.5° |
| C17 | C28 | F2 | 111.5° | 109.5° |
| C23 | C19 | H19 | 120.0° | 120.1° |
| C19 | C23 | C4 | 119.2° | 119.5° |
| C19 | C23 | N11 | 128.5° | 133.6° |
| C4 | C23 | N11 | 112.2° | 106.9° |
| C23 | C4 | C5 | 121.5° | 119.8° |
| C23 | C4 | N13 | 108.5° | 106.0° |
| C23 | N11 | C25 | 98.9° | 109.6° |
| C5 | C4 | N13 | 129.9° | 134.2° |
| C4 | C5 | C6 | 119.6° | 119.7° |
| C4 | C5 | H5 | 120.2° | 120.1° |
| C4 | N13 | C25 | 101.0° | 107.3° |
| C4 | N13 | HA | 129.5° | 126.3° |
| C6 | C5 | H5 | 120.2° | 120.2° |
| C5 | C6 | H6 | 120.2° | 119.8° |
| N11 | C25 | N13 | 119.4° | 110.1° |
| C25 | N13 | HA | 129.5° | 126.4° |
| F1 | C28 | F3 | 100.7° | 109.5° |
| F1 | C28 | F2 | 107.9° | 109.5° |
| F3 | C28 | F2 | 107.7° | 109.5° |
| C8 | C7 | O1 | 120.0° | 120.0° |
| C7 | C8 | F4 | 112.1° | 109.5° |
| C7 | C8 | F6 | 113.5° | 109.5° |
| C7 | C8 | F5 | 110.8° | 109.5° |
| F4 | C8 | F6 | 114.1° | 109.5° |
| F4 | C8 | F5 | 104.2° | 109.4° |
| F6 | C8 | F5 | 101.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S5 | C11 | 129.9° | 117.5° |
| C2 | C1 | S5 | H1 | 118.0° | 117.5° |
| C2 | C1 | C11 | H1 | 116.3° | 125.1° |
| C1 | C2 | C3 | H2C1 | 120.4° | 119.8° |
| C1 | C2 | C3 | H2C2 | 120.0° | 119.9° |
| C1 | C2 | H2C1 | H2C2 | 120.3° | 120.4° |
| C1 | C2 | C3 | N4 | 19.5° | 19.1° |
| C1 | C2 | C3 | O9 | 159.4° | 160.9° |
| C2 | C1 | S5 | N4 | 31.2° | 21.9° |
| C2 | C1 | S5 | O6 | 151.5° | 86.9° |
| C2 | C1 | S5 | O7 | 85.3° | 130.6° |
| C2 | C1 | C11 | C12 | 37.0° | 124.5° |
| C2 | C1 | C11 | C16 | 143.1° | 55.6° |
| S5 | C1 | C11 | H1 | 122.1° | 125.2° |
| S5 | C1 | C2 | C3 | 33.6° | 24.0° |
| S5 | C1 | C2 | H2C1 | 154.0° | 143.8° |
| S5 | C1 | C2 | H2C2 | 86.4° | 95.9° |
| C1 | S5 | N4 | C3 | 22.1° | 13.0° |
| C1 | S5 | N4 | O6 | 113.3° | 115.6° |
| C1 | S5 | N4 | O7 | 107.9° | 115.6° |
| C1 | S5 | N4 | H4 | 157.9° | 167.0° |
| C1 | S5 | O6 | O7 | 118.7° | 138.0° |
| S5 | C1 | C11 | C12 | 84.5° | 125.8° |
| S5 | C1 | C11 | C16 | 95.3° | 54.1° |
| C11 | C1 | C2 | C3 | 159.3° | 93.5° |
| C11 | C1 | C2 | H2C1 | 80.3° | 26.3° |
| C11 | C1 | C2 | H2C2 | 39.3° | 146.6° |
| C11 | C1 | S5 | N4 | 161.1° | 95.6° |
| C11 | C1 | S5 | O6 | 78.6° | 155.6° |
| C11 | C1 | S5 | O7 | 44.6° | 13.1° |
| C1 | C11 | C12 | C16 | 179.8° | 179.9° |
| C1 | C11 | C12 | C13 | 179.7° | 180.0° |
| C1 | C11 | C12 | H12 | 0.4° | 0.0° |
| C1 | C11 | C16 | C15 | 179.6° | 179.8° |
| C1 | C11 | C16 | H16 | 0.3° | 0.1° |
| H1 | C1 | C2 | C3 | 89.4° | 141.5° |
| H1 | C1 | C2 | H2C1 | 31.0° | 98.7° |
| H1 | C1 | C2 | H2C2 | 150.6° | 21.6° |
| H1 | C1 | S5 | N4 | 86.8° | 139.3° |
| H1 | C1 | S5 | O6 | 33.5° | 30.6° |
| H1 | C1 | S5 | O7 | 156.7° | 111.9° |
| H1 | C1 | C11 | C12 | 153.3° | 0.6° |
| H1 | C1 | C11 | C16 | 26.8° | 179.3° |
| C3 | C2 | H2C1 | H2C2 | 120.3° | 120.4° |
| C2 | C3 | N4 | O9 | 179.0° | 179.9° |
| C2 | C3 | N4 | S5 | 5.1° | 1.8° |
| C2 | C3 | N4 | H4 | 174.9° | 178.2° |
| H2C1 | C2 | C3 | N4 | 139.9° | 138.9° |
| H2C1 | C2 | C3 | O9 | 39.0° | 41.1° |
| H2C2 | C2 | C3 | N4 | 100.5° | 100.7° |
| H2C2 | C2 | C3 | O9 | 80.6° | 79.2° |
| C3 | N4 | S5 | H4 | 180.0° | 180.0° |
| C3 | N4 | S5 | O6 | 135.4° | 102.6° |
| C3 | N4 | S5 | O7 | 85.8° | 128.6° |
| O9 | C3 | N4 | S5 | 175.9° | 178.3° |
| O9 | C3 | N4 | H4 | 4.1° | 1.7° |
| N4 | S5 | O6 | O7 | 139.5° | 115.7° |
| H4 | N4 | S5 | O6 | 44.6° | 77.4° |
| H4 | N4 | S5 | O7 | 94.2° | 51.4° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.1° |
| C12 | C11 | C16 | H16 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.1° |
| C16 | C11 | C12 | H12 | 179.8° | 179.9° |
| C11 | C16 | C15 | C14 | 0.1° | 0.3° |
| C11 | C16 | C15 | H16 | 180.0° | 179.9° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C12 | C13 | C14 | C21 | 179.8° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| C13 | C14 | C15 | C21 | 179.8° | 179.8° |
| C13 | C14 | C15 | C16 | 0.0° | 0.4° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C21 | C22 | 123.3° | 89.9° |
| C13 | C14 | C21 | H211 | 117.7° | 30.0° |
| C13 | C14 | C21 | H212 | 3.3° | 150.0° |
| H13 | C13 | C14 | C15 | 179.9° | 179.7° |
| H13 | C13 | C14 | C21 | 0.2° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.6° |
| C14 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C14 | C21 | C22 | 56.9° | 90.3° |
| C15 | C14 | C21 | H211 | 62.1° | 149.8° |
| C15 | C14 | C21 | H212 | 176.9° | 29.8° |
| C21 | C14 | C15 | C16 | 179.8° | 179.8° |
| C21 | C14 | C15 | H15 | 0.2° | 0.2° |
| C14 | C21 | C22 | H211 | 119.0° | 119.9° |
| C14 | C21 | C22 | H212 | 120.0° | 120.0° |
| C14 | C21 | H211 | H212 | 119.3° | 120.0° |
| C14 | C21 | C22 | N45 | 171.9° | 65.0° |
| C14 | C21 | C22 | C25 | 69.5° | 175.0° |
| C14 | C21 | C22 | H22 | 51.4° | 55.1° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| C22 | C21 | H211 | H212 | 119.3° | 120.1° |
| C21 | C22 | N45 | C25 | 117.3° | 120.0° |
| C21 | C22 | N45 | H22 | 121.8° | 120.1° |
| C21 | C22 | C25 | H22 | 121.8° | 119.9° |
| C21 | C22 | N45 | C7 | 163.8° | 60.0° |
| C21 | C22 | N45 | H45 | 16.2° | 120.0° |
| C21 | C22 | C25 | N11 | 110.9° | 55.2° |
| C21 | C22 | C25 | N13 | 69.0° | 125.0° |
| H211 | C21 | C22 | N45 | 52.9° | 54.9° |
| H211 | C21 | C22 | C25 | 171.5° | 65.1° |
| H211 | C21 | C22 | H22 | 67.6° | 175.0° |
| H212 | C21 | C22 | N45 | 68.2° | 175.0° |
| H212 | C21 | C22 | C25 | 50.5° | 55.0° |
| H212 | C21 | C22 | H22 | 171.3° | 64.9° |
| N45 | C22 | C25 | H22 | 120.6° | 120.0° |
| C22 | N45 | C7 | H45 | 180.0° | 179.9° |
| N45 | C22 | C25 | N11 | 131.5° | 175.3° |
| N45 | C22 | C25 | N13 | 48.7° | 5.0° |
| C22 | N45 | C7 | C8 | 177.5° | 179.9° |
| C22 | N45 | C7 | O1 | 1.8° | 0.0° |
| C25 | C22 | N45 | C7 | 78.9° | 60.0° |
| C25 | C22 | N45 | H45 | 101.1° | 120.1° |
| C22 | C25 | N11 | C23 | 179.8° | 179.8° |
| C22 | C25 | N13 | C4 | 179.6° | 180.0° |
| C22 | C25 | N11 | N13 | 179.9° | 179.8° |
| C22 | C25 | N13 | HA | 0.4° | 0.0° |
| H22 | C22 | N45 | C7 | 42.0° | 180.0° |
| H22 | C22 | N45 | H45 | 138.0° | 0.1° |
| H22 | C22 | C25 | N11 | 10.9° | 64.7° |
| H22 | C22 | C25 | N13 | 169.2° | 115.0° |
| N45 | C7 | C8 | O1 | 179.3° | 179.9° |
| N45 | C7 | C8 | F4 | 173.3° | 60.0° |
| N45 | C7 | C8 | F6 | 55.6° | 60.0° |
| N45 | C7 | C8 | F5 | 57.3° | 180.0° |
| H45 | N45 | C7 | C8 | 2.4° | 0.0° |
| H45 | N45 | C7 | O1 | 178.2° | 179.9° |
| C19 | C17 | C6 | C28 | 179.9° | 180.0° |
| C17 | C19 | C23 | H19 | 180.0° | 180.0° |
| C17 | C19 | C23 | C4 | 1.4° | 0.1° |
| C17 | C19 | C23 | N11 | 175.8° | 179.6° |
| C19 | C17 | C6 | C5 | 0.1° | 0.0° |
| C19 | C17 | C6 | H6 | 180.0° | 180.0° |
| C19 | C17 | C28 | F1 | 141.2° | 180.0° |
| C19 | C17 | C28 | F3 | 26.1° | 60.0° |
| C19 | C17 | C28 | F2 | 97.0° | 60.0° |
| C6 | C17 | C19 | C23 | 1.5° | 0.1° |
| C6 | C17 | C19 | H19 | 178.5° | 179.9° |
| C17 | C6 | C5 | C4 | 1.4° | 0.0° |
| C17 | C6 | C5 | H6 | 180.0° | 180.0° |
| C17 | C6 | C5 | H5 | 178.5° | 180.0° |
| C6 | C17 | C28 | F1 | 38.7° | 0.0° |
| C6 | C17 | C28 | F3 | 153.8° | 120.0° |
| C6 | C17 | C28 | F2 | 83.1° | 120.0° |
| C28 | C17 | C19 | C23 | 178.4° | 180.0° |
| C28 | C17 | C19 | H19 | 1.6° | 0.0° |
| C28 | C17 | C6 | C5 | 179.8° | 180.0° |
| C28 | C17 | C6 | H6 | 0.1° | 0.0° |
| C17 | C28 | F1 | F3 | 123.4° | 120.0° |
| C17 | C28 | F1 | F2 | 123.8° | 120.0° |
| C17 | C28 | F3 | F2 | 125.0° | 120.0° |
| C19 | C23 | C4 | N11 | 177.6° | 179.8° |
| C19 | C23 | C4 | C5 | 0.1° | 0.1° |
| C19 | C23 | C4 | N13 | 176.5° | 180.0° |
| C19 | C23 | N11 | C25 | 176.6° | 179.9° |
| H19 | C19 | C23 | C4 | 178.6° | 179.9° |
| H19 | C19 | C23 | N11 | 4.2° | 0.4° |
| C23 | C4 | C5 | N13 | 175.8° | 179.9° |
| C23 | C4 | C5 | C6 | 1.6° | 0.0° |
| C23 | C4 | C5 | H5 | 178.4° | 180.0° |
| C4 | C23 | N11 | C25 | 0.7° | 0.4° |
| C23 | C4 | N13 | C25 | 0.9° | 0.0° |
| C23 | C4 | N13 | HA | 179.1° | 180.0° |
| N11 | C23 | C4 | C5 | 177.8° | 179.7° |
| N11 | C23 | C4 | N13 | 1.1° | 0.2° |
| C23 | N11 | C25 | N13 | 0.1° | 0.4° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 178.5° | 180.0° |
| C5 | C4 | N13 | C25 | 177.2° | 180.0° |
| C5 | C4 | N13 | HA | 2.8° | 0.1° |
| N13 | C4 | C5 | C6 | 174.3° | 179.9° |
| N13 | C4 | C5 | H5 | 5.7° | 0.1° |
| C4 | N13 | C25 | N11 | 0.5° | 0.3° |
| C4 | N13 | C25 | HA | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 1.5° | 0.0° |
| N11 | C25 | N13 | HA | 179.5° | 179.8° |
| F1 | C28 | F3 | F2 | 112.9° | 120.0° |
| C7 | C8 | F4 | F6 | 130.7° | 120.1° |
| C7 | C8 | F4 | F5 | 119.9° | 120.0° |
| C7 | C8 | F6 | F5 | 118.7° | 120.0° |
| O1 | C7 | C8 | F4 | 6.0° | 120.0° |
| O1 | C7 | C8 | F6 | 125.0° | 119.9° |
| O1 | C7 | C8 | F5 | 122.0° | 0.1° |
| F4 | C8 | F6 | F5 | 111.2° | 120.0° |
