IZG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N2 | C3 | sing | 1.37Å | 1.38Å | |
| N2 | C28 | sing | 1.34Å | 1.35Å | |
| N4 | C3 | sing | 1.34Å | 1.36Å | |
| C3 | C15 | doub | 1.40Å | 1.42Å | |
| N4 | C5 | doub | 1.30Å | 1.33Å | |
| C5 | N6 | sing | 1.35Å | 1.37Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N6 | C7 | sing | 1.47Å | 1.48Å | |
| N6 | C13 | sing | 1.35Å | 1.38Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C11 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | O10 | sing | 1.43Å | 1.43Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| C11 | O12 | sing | 1.43Å | 1.44Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| C15 | C13 | sing | 1.42Å | 1.44Å | |
| C13 | O14 | doub | 1.22Å | 1.23Å | |
| C15 | C16 | sing | 1.46Å | 1.46Å | |
| C26 | C16 | doub | 1.39Å | 1.39Å | |
| C16 | N17 | sing | 1.38Å | 1.39Å | |
| N17 | C18 | sing | 1.40Å | 1.40Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | I22 | sing | 2.10Å | 2.13Å | |
| C21 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | F25 | sing | 1.35Å | 1.36Å | |
| C28 | C26 | sing | 1.40Å | 1.40Å | |
| C26 | F27 | sing | 1.35Å | 1.34Å | |
| O29 | C28 | doub | 1.22Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | H1 | 109.5° | 109.4° |
| N2 | C1 | H1A | 109.5° | 109.5° |
| N2 | C1 | H1B | 109.5° | 109.5° |
| C1 | N2 | C3 | 119.6° | 119.2° |
| C1 | N2 | C28 | 118.4° | 119.3° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.6° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| C3 | N2 | C28 | 122.0° | 121.5° |
| N2 | C3 | N4 | 121.9° | 121.2° |
| N2 | C3 | C15 | 119.9° | 119.7° |
| N2 | C28 | C26 | 120.5° | 121.9° |
| N2 | C28 | O29 | 121.0° | 119.0° |
| N4 | C3 | C15 | 118.1° | 119.1° |
| C3 | N4 | C5 | 122.0° | 121.3° |
| C3 | C15 | C13 | 119.3° | 118.9° |
| C3 | C15 | C16 | 118.4° | 119.3° |
| N4 | C5 | N6 | 123.1° | 122.5° |
| N4 | C5 | H5 | 118.5° | 118.7° |
| N6 | C5 | H5 | 118.5° | 118.8° |
| C5 | N6 | C7 | 120.0° | 119.8° |
| C5 | N6 | C13 | 118.8° | 120.3° |
| C7 | N6 | C13 | 121.1° | 119.8° |
| N6 | C7 | C8 | 116.8° | 109.4° |
| N6 | C7 | H7 | 107.1° | 109.5° |
| N6 | C7 | H7A | 107.1° | 109.5° |
| N6 | C13 | C15 | 118.7° | 117.9° |
| N6 | C13 | O14 | 121.0° | 121.1° |
| C8 | C7 | H7 | 107.1° | 109.5° |
| C8 | C7 | H7A | 107.1° | 109.5° |
| C7 | C8 | C11 | 108.1° | 109.5° |
| C7 | C8 | O10 | 110.8° | 109.5° |
| C7 | C8 | H8 | 109.9° | 109.5° |
| H7 | C7 | H7A | 111.7° | 109.5° |
| C11 | C8 | O10 | 110.6° | 109.5° |
| C11 | C8 | H8 | 110.1° | 109.4° |
| C8 | C11 | O12 | 114.2° | 109.5° |
| C8 | C11 | H11 | 107.9° | 109.5° |
| C8 | C11 | H11A | 107.9° | 109.5° |
| O10 | C8 | H8 | 107.4° | 109.5° |
| C8 | O10 | HO10 | 109.5° | 114.1° |
| O12 | C11 | H11 | 107.9° | 109.4° |
| O12 | C11 | H11A | 108.0° | 109.5° |
| C11 | O12 | HO12 | 109.5° | 114.0° |
| H11 | C11 | H11A | 110.9° | 109.5° |
| C15 | C13 | O14 | 120.3° | 121.0° |
| C13 | C15 | C16 | 122.3° | 121.8° |
| C15 | C16 | C26 | 117.9° | 118.0° |
| C15 | C16 | N17 | 119.3° | 121.0° |
| C26 | C16 | N17 | 122.8° | 121.0° |
| C16 | C26 | C28 | 121.2° | 119.6° |
| C16 | C26 | F27 | 120.4° | 120.2° |
| C16 | N17 | C18 | 128.6° | 120.0° |
| C16 | N17 | HN17 | 115.7° | 120.0° |
| C18 | N17 | HN17 | 115.7° | 120.0° |
| N17 | C18 | C19 | 123.5° | 120.1° |
| N17 | C18 | C24 | 117.6° | 120.1° |
| C19 | C18 | C24 | 118.9° | 119.9° |
| C18 | C19 | C20 | 120.6° | 120.0° |
| C18 | C19 | H19 | 119.7° | 120.1° |
| C18 | C24 | C23 | 120.0° | 119.9° |
| C18 | C24 | F25 | 120.0° | 120.1° |
| C20 | C19 | H19 | 119.7° | 120.0° |
| C19 | C20 | C21 | 121.3° | 120.1° |
| C19 | C20 | H20 | 119.4° | 119.9° |
| C21 | C20 | H20 | 119.3° | 120.0° |
| C20 | C21 | I22 | 120.9° | 119.9° |
| C20 | C21 | C23 | 117.7° | 120.2° |
| I22 | C21 | C23 | 121.4° | 119.9° |
| C21 | C23 | C24 | 121.5° | 120.0° |
| C21 | C23 | H23 | 119.2° | 120.0° |
| C24 | C23 | H23 | 119.2° | 119.9° |
| C23 | C24 | F25 | 120.0° | 120.1° |
| C28 | C26 | F27 | 118.3° | 120.2° |
| C26 | C28 | O29 | 118.5° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | H1 | H1A | 120.0° | 120.0° |
| N2 | C1 | H1 | H1B | 120.0° | 120.0° |
| N2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | N2 | C3 | C28 | 179.3° | 179.6° |
| C1 | N2 | C3 | N4 | 0.4° | 0.1° |
| C1 | N2 | C3 | C15 | 179.8° | 180.0° |
| C1 | N2 | C28 | C26 | 179.6° | 179.8° |
| C1 | N2 | C28 | O29 | 0.8° | 0.1° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H1 | C1 | N2 | C3 | 180.0° | 90.1° |
| H1 | C1 | N2 | C28 | 0.7° | 90.3° |
| H1A | C1 | N2 | C3 | 60.0° | 149.9° |
| H1A | C1 | N2 | C28 | 119.3° | 29.7° |
| H1B | C1 | N2 | C3 | 60.0° | 30.0° |
| H1B | C1 | N2 | C28 | 120.7° | 149.7° |
| N2 | C3 | N4 | C15 | 179.8° | 179.9° |
| N2 | C3 | N4 | C5 | 179.7° | 180.0° |
| N2 | C3 | C15 | C13 | 179.5° | 180.0° |
| N2 | C3 | C15 | C16 | 0.0° | 0.1° |
| C3 | N2 | C28 | C26 | 0.3° | 0.6° |
| C3 | N2 | C28 | O29 | 179.9° | 179.7° |
| C28 | N2 | C3 | N4 | 179.7° | 179.7° |
| C28 | N2 | C3 | C15 | 0.5° | 0.4° |
| N2 | C28 | C26 | C16 | 0.4° | 0.5° |
| N2 | C28 | C26 | O29 | 179.6° | 179.7° |
| N2 | C28 | C26 | F27 | 180.0° | 179.7° |
| C3 | N4 | C5 | N6 | 0.1° | 0.0° |
| C3 | N4 | C5 | H5 | 179.9° | 180.0° |
| N4 | C3 | C15 | C13 | 0.3° | 0.1° |
| N4 | C3 | C15 | C16 | 179.8° | 180.0° |
| C15 | C3 | N4 | C5 | 0.1° | 0.1° |
| C3 | C15 | C13 | N6 | 0.3° | 0.1° |
| C3 | C15 | C13 | C16 | 179.5° | 179.9° |
| C3 | C15 | C13 | O14 | 179.8° | 180.0° |
| C3 | C15 | C16 | C26 | 0.7° | 0.0° |
| C3 | C15 | C16 | N17 | 179.7° | 179.9° |
| N4 | C5 | N6 | H5 | 180.0° | 180.0° |
| N4 | C5 | N6 | C7 | 177.7° | 180.0° |
| N4 | C5 | N6 | C13 | 0.1° | 0.0° |
| C5 | N6 | C7 | C13 | 177.8° | 180.0° |
| C5 | N6 | C7 | C8 | 78.2° | 90.0° |
| C5 | N6 | C7 | H7 | 161.8° | 150.0° |
| C5 | N6 | C7 | H7A | 41.8° | 30.0° |
| C5 | N6 | C13 | C15 | 0.1° | 0.0° |
| C5 | N6 | C13 | O14 | 180.0° | 180.0° |
| H5 | C5 | N6 | C7 | 2.3° | 0.0° |
| H5 | C5 | N6 | C13 | 179.9° | 180.0° |
| N6 | C7 | C8 | H7 | 120.0° | 120.0° |
| N6 | C7 | C8 | H7A | 120.0° | 120.0° |
| N6 | C7 | H7 | H7A | 117.0° | 120.0° |
| N6 | C7 | C8 | C11 | 179.0° | 175.0° |
| N6 | C7 | C8 | O10 | 57.7° | 65.0° |
| N6 | C7 | C8 | H8 | 60.8° | 55.0° |
| C7 | N6 | C13 | C15 | 177.9° | 180.0° |
| C7 | N6 | C13 | O14 | 2.2° | 0.0° |
| C13 | N6 | C7 | C8 | 104.0° | 90.0° |
| C13 | N6 | C7 | H7 | 16.0° | 30.0° |
| C13 | N6 | C7 | H7A | 136.0° | 150.0° |
| N6 | C13 | C15 | O14 | 179.9° | 180.0° |
| N6 | C13 | C15 | C16 | 179.8° | 180.0° |
| C8 | C7 | H7 | H7A | 117.0° | 120.0° |
| C7 | C8 | C11 | O10 | 121.4° | 120.0° |
| C7 | C8 | C11 | H8 | 120.1° | 120.0° |
| C7 | C8 | O10 | H8 | 120.0° | 120.0° |
| C7 | C8 | O10 | HO10 | 180.0° | 60.0° |
| C7 | C8 | C11 | O12 | 116.6° | 175.0° |
| C7 | C8 | C11 | H11 | 3.4° | 65.0° |
| C7 | C8 | C11 | H11A | 123.3° | 55.0° |
| H7 | C7 | C8 | C11 | 59.0° | 65.0° |
| H7 | C7 | C8 | O10 | 62.3° | 55.0° |
| H7 | C7 | C8 | H8 | 179.2° | 175.0° |
| H7A | C7 | C8 | C11 | 61.0° | 55.0° |
| H7A | C7 | C8 | O10 | 177.7° | 175.0° |
| H7A | C7 | C8 | H8 | 59.2° | 65.0° |
| C11 | C8 | O10 | H8 | 120.1° | 120.0° |
| C11 | C8 | O10 | HO10 | 60.1° | 60.0° |
| C8 | C11 | O12 | H11 | 120.0° | 120.0° |
| C8 | C11 | O12 | H11A | 120.0° | 120.1° |
| C8 | C11 | H11 | H11A | 118.0° | 120.0° |
| C8 | C11 | O12 | HO12 | 180.0° | 180.0° |
| O10 | C8 | C11 | O12 | 4.8° | 65.0° |
| O10 | C8 | C11 | H11 | 124.8° | 55.0° |
| O10 | C8 | C11 | H11A | 115.2° | 174.9° |
| H8 | C8 | O10 | HO10 | 60.0° | 179.9° |
| H8 | C8 | C11 | O12 | 123.3° | 55.0° |
| H8 | C8 | C11 | H11 | 116.7° | 175.0° |
| H8 | C8 | C11 | H11A | 3.3° | 65.0° |
| O12 | C11 | H11 | H11A | 118.1° | 120.0° |
| H11 | C11 | O12 | HO12 | 60.0° | 60.1° |
| H11A | C11 | O12 | HO12 | 60.0° | 59.9° |
| C13 | C15 | C16 | C26 | 179.8° | 179.9° |
| C13 | C15 | C16 | N17 | 0.2° | 0.0° |
| O14 | C13 | C15 | C16 | 0.3° | 0.0° |
| C15 | C16 | C26 | N17 | 179.6° | 180.0° |
| C15 | C16 | N17 | C18 | 135.3° | 65.0° |
| C15 | C16 | N17 | HN17 | 44.7° | 115.0° |
| C15 | C16 | C26 | C28 | 0.9° | 0.2° |
| C15 | C16 | C26 | F27 | 179.6° | 180.0° |
| C26 | C16 | N17 | C18 | 45.1° | 115.0° |
| C26 | C16 | N17 | HN17 | 134.9° | 65.0° |
| C16 | C26 | C28 | F27 | 179.6° | 179.8° |
| C16 | C26 | C28 | O29 | 179.2° | 179.8° |
| C16 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C16 | N17 | C18 | C19 | 3.0° | 6.3° |
| C16 | N17 | C18 | C24 | 176.6° | 173.4° |
| N17 | C16 | C26 | C28 | 179.5° | 179.7° |
| N17 | C16 | C26 | F27 | 0.1° | 0.0° |
| N17 | C18 | C19 | C24 | 179.6° | 179.8° |
| N17 | C18 | C19 | C20 | 180.0° | 180.0° |
| N17 | C18 | C19 | H19 | 0.1° | 0.0° |
| N17 | C18 | C24 | C23 | 179.4° | 179.7° |
| N17 | C18 | C24 | F25 | 0.2° | 0.0° |
| HN17 | N17 | C18 | C19 | 177.1° | 173.7° |
| HN17 | N17 | C18 | C24 | 3.4° | 6.6° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.9° | 0.1° |
| C18 | C19 | C20 | H20 | 179.1° | 180.0° |
| C19 | C18 | C24 | C23 | 0.2° | 0.5° |
| C19 | C18 | C24 | F25 | 179.7° | 179.8° |
| C24 | C18 | C19 | C20 | 0.5° | 0.2° |
| C24 | C18 | C19 | H19 | 179.5° | 179.8° |
| C18 | C24 | C23 | C21 | 0.4° | 0.5° |
| C18 | C24 | C23 | F25 | 179.6° | 179.7° |
| C18 | C24 | C23 | H23 | 179.6° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | I22 | 179.3° | 180.0° |
| C19 | C20 | C21 | C23 | 0.7° | 0.0° |
| H19 | C19 | C20 | C21 | 179.1° | 179.9° |
| H19 | C19 | C20 | H20 | 0.9° | 0.1° |
| C20 | C21 | I22 | C23 | 180.0° | 180.0° |
| C20 | C21 | C23 | C24 | 0.0° | 0.3° |
| C20 | C21 | C23 | H23 | 180.0° | 180.0° |
| H20 | C20 | C21 | I22 | 0.7° | 0.1° |
| H20 | C20 | C21 | C23 | 179.3° | 179.9° |
| I22 | C21 | C23 | C24 | 180.0° | 179.7° |
| I22 | C21 | C23 | H23 | 0.0° | 0.0° |
| C21 | C23 | C24 | H23 | 180.0° | 179.7° |
| C21 | C23 | C24 | F25 | 180.0° | 179.8° |
| H23 | C23 | C24 | F25 | 0.0° | 0.0° |
| F27 | C26 | C28 | O29 | 0.4° | 0.0° |
