IYX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.45Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | S9 | sing | 1.76Å | 1.62Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | sing | 1.36Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | C5 | sing | 1.48Å | 1.49Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.32Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C20 | sing | 1.51Å | 1.48Å | |
| C8 | S9 | sing | 1.75Å | 1.63Å | Aromatic |
| C12 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O16 | C14 | sing | 1.36Å | 1.37Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| O18 | C15 | sing | 1.36Å | 1.37Å | |
| C17 | O16 | sing | 1.43Å | 1.44Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C19 | O18 | sing | 1.43Å | 1.43Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| N22 | C20 | sing | 1.47Å | 1.38Å | |
| C20 | N21 | sing | 1.47Å | 1.29Å | |
| N21 | HN21 | sing | 1.01Å | 1.00Å | |
| N21 | HN2A | sing | 1.01Å | 1.00Å | |
| N22 | HN2C | sing | 1.01Å | 1.00Å | |
| N22 | HN2D | sing | 1.01Å | 1.00Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C7 | 125.8° | 129.2° |
| C3 | C1 | C2 | 121.5° | 118.9° |
| C1 | C3 | C5 | 120.2° | 120.1° |
| C1 | C3 | H3 | 119.9° | 120.0° |
| C7 | C1 | C2 | 112.6° | 111.9° |
| C1 | C7 | C8 | 112.1° | 114.8° |
| C1 | C7 | H7 | 123.9° | 122.5° |
| C1 | C2 | C4 | 119.5° | 120.0° |
| C1 | C2 | S9 | 109.4° | 109.6° |
| C4 | C2 | S9 | 131.1° | 130.4° |
| C2 | C4 | C6 | 119.6° | 120.6° |
| C2 | C4 | H4 | 120.2° | 119.7° |
| C2 | S9 | C8 | 96.9° | 92.2° |
| C5 | C3 | H3 | 119.9° | 119.9° |
| C3 | C5 | C10 | 118.7° | 119.9° |
| C3 | C5 | C6 | 118.7° | 120.1° |
| C6 | C4 | H4 | 120.2° | 119.7° |
| C4 | C6 | C5 | 120.4° | 120.2° |
| C4 | C6 | H6 | 119.8° | 119.9° |
| C10 | C5 | C6 | 122.5° | 119.9° |
| C5 | C10 | C12 | 124.0° | 120.0° |
| C5 | C10 | C11 | 116.8° | 120.0° |
| C5 | C6 | H6 | 119.8° | 119.9° |
| C8 | C7 | H7 | 123.9° | 122.6° |
| C7 | C8 | C20 | 125.1° | 124.3° |
| C7 | C8 | S9 | 108.9° | 111.5° |
| C20 | C8 | S9 | 126.0° | 124.3° |
| C8 | C20 | N22 | 122.5° | 109.5° |
| C8 | C20 | N21 | 120.6° | 109.5° |
| C8 | C20 | H20 | 43.5° | 109.5° |
| C12 | C10 | C11 | 119.1° | 120.0° |
| C10 | C12 | C14 | 120.0° | 119.8° |
| C10 | C12 | H12 | 120.0° | 120.1° |
| C10 | C11 | C13 | 121.1° | 120.0° |
| C10 | C11 | H11 | 119.5° | 120.0° |
| C13 | C11 | H11 | 119.4° | 120.0° |
| C11 | C13 | C15 | 119.8° | 120.1° |
| C11 | C13 | H13 | 120.1° | 119.9° |
| C14 | C12 | H12 | 120.0° | 120.1° |
| C12 | C14 | O16 | 121.4° | 120.0° |
| C12 | C14 | C15 | 119.4° | 119.9° |
| C15 | C13 | H13 | 120.1° | 120.0° |
| C13 | C15 | C14 | 120.6° | 120.1° |
| C13 | C15 | O18 | 115.9° | 119.9° |
| O16 | C14 | C15 | 119.2° | 120.1° |
| C14 | O16 | C17 | 124.5° | 117.0° |
| C14 | C15 | O18 | 123.6° | 119.9° |
| C15 | O18 | C19 | 126.0° | 117.0° |
| O16 | C17 | H17 | 109.5° | 109.5° |
| O16 | C17 | H17A | 109.5° | 109.5° |
| O16 | C17 | H17B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.4° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| O18 | C19 | H19 | 109.5° | 109.4° |
| O18 | C19 | H19A | 109.4° | 109.5° |
| O18 | C19 | H19B | 109.5° | 109.4° |
| H19 | C19 | H19A | 109.5° | 109.6° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| N22 | C20 | N21 | 116.8° | 109.5° |
| C20 | N22 | HN2C | 109.5° | 111.0° |
| C20 | N22 | HN2D | 109.5° | 110.9° |
| N22 | C20 | H20 | 100.2° | 109.4° |
| C20 | N21 | HN21 | 109.5° | 111.0° |
| C20 | N21 | HN2A | 109.5° | 111.0° |
| N21 | C20 | H20 | 127.7° | 109.5° |
| HN21 | N21 | HN2A | 109.5° | 111.0° |
| HN2C | N22 | HN2D | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C7 | C2 | 179.6° | 179.7° |
| C3 | C1 | C2 | C4 | 0.8° | 0.3° |
| C3 | C1 | C2 | S9 | 179.4° | 179.7° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C1 | C3 | C5 | C10 | 179.2° | 179.9° |
| C1 | C3 | C5 | C6 | 0.8° | 0.1° |
| C3 | C1 | C7 | C8 | 179.8° | 179.7° |
| C3 | C1 | C7 | H7 | 0.2° | 0.3° |
| C7 | C1 | C2 | C4 | 179.6° | 180.0° |
| C7 | C1 | C2 | S9 | 0.2° | 0.0° |
| C7 | C1 | C3 | C5 | 179.5° | 180.0° |
| C7 | C1 | C3 | H3 | 0.5° | 0.1° |
| C1 | C7 | C8 | H7 | 180.0° | 180.0° |
| C1 | C7 | C8 | C20 | 178.5° | 180.0° |
| C1 | C7 | C8 | S9 | 0.5° | 0.0° |
| C1 | C2 | C4 | S9 | 179.8° | 180.0° |
| C2 | C1 | C3 | C5 | 0.1° | 0.3° |
| C2 | C1 | C3 | H3 | 179.9° | 179.7° |
| C1 | C2 | C4 | C6 | 1.0° | 0.0° |
| C1 | C2 | C4 | H4 | 179.0° | 180.0° |
| C2 | C1 | C7 | C8 | 0.2° | 0.0° |
| C2 | C1 | C7 | H7 | 179.8° | 180.0° |
| C1 | C2 | S9 | C8 | 0.5° | 0.0° |
| C2 | C4 | C6 | H4 | 180.0° | 179.9° |
| C2 | C4 | C6 | C5 | 0.3° | 0.2° |
| C2 | C4 | C6 | H6 | 179.8° | 180.0° |
| C4 | C2 | S9 | C8 | 179.3° | 180.0° |
| S9 | C2 | C4 | C6 | 179.3° | 180.0° |
| S9 | C2 | C4 | H4 | 0.7° | 0.0° |
| C2 | S9 | C8 | C7 | 0.6° | 0.0° |
| C2 | S9 | C8 | C20 | 178.6° | 180.0° |
| C3 | C5 | C6 | C4 | 0.6° | 0.1° |
| C3 | C5 | C10 | C6 | 178.4° | 180.0° |
| C3 | C5 | C6 | H6 | 179.4° | 180.0° |
| C3 | C5 | C10 | C12 | 135.0° | 179.7° |
| C3 | C5 | C10 | C11 | 44.1° | 0.1° |
| H3 | C3 | C5 | C10 | 0.8° | 0.1° |
| H3 | C3 | C5 | C6 | 179.2° | 179.9° |
| C4 | C6 | C5 | C10 | 179.0° | 179.9° |
| C4 | C6 | C5 | H6 | 180.0° | 179.8° |
| H4 | C4 | C6 | C5 | 179.8° | 179.8° |
| H4 | C4 | C6 | H6 | 0.2° | 0.0° |
| C10 | C5 | C6 | H6 | 1.0° | 0.0° |
| C5 | C10 | C12 | C11 | 179.1° | 179.7° |
| C5 | C10 | C11 | C13 | 179.6° | 180.0° |
| C5 | C10 | C11 | H11 | 0.4° | 0.1° |
| C5 | C10 | C12 | C14 | 179.7° | 179.9° |
| C5 | C10 | C12 | H12 | 0.3° | 0.0° |
| C6 | C5 | C10 | C12 | 46.6° | 0.3° |
| C6 | C5 | C10 | C11 | 134.3° | 179.9° |
| C7 | C8 | C20 | S9 | 177.7° | 180.0° |
| C7 | C8 | C20 | N22 | 0.4° | 30.0° |
| C7 | C8 | C20 | N21 | 176.9° | 150.0° |
| C7 | C8 | C20 | H20 | 68.9° | 90.0° |
| H7 | C7 | C8 | C20 | 1.5° | 0.0° |
| H7 | C7 | C8 | S9 | 179.5° | 180.0° |
| C8 | C20 | N22 | N21 | 177.3° | 120.0° |
| C8 | C20 | N22 | H20 | 40.6° | 120.0° |
| C8 | C20 | N21 | H20 | 52.6° | 120.1° |
| C8 | C20 | N21 | HN21 | 180.0° | 64.0° |
| C8 | C20 | N21 | HN2A | 60.0° | 60.0° |
| C8 | C20 | N22 | HN2C | 180.0° | 56.1° |
| C8 | C20 | N22 | HN2D | 60.0° | 180.0° |
| S9 | C8 | C20 | N22 | 178.0° | 150.0° |
| S9 | C8 | C20 | N21 | 0.8° | 30.0° |
| S9 | C8 | C20 | H20 | 113.4° | 90.0° |
| C12 | C10 | C11 | C13 | 0.4° | 0.3° |
| C12 | C10 | C11 | H11 | 179.6° | 179.8° |
| C10 | C12 | C14 | H12 | 180.0° | 179.9° |
| C10 | C12 | C14 | O16 | 179.5° | 180.0° |
| C10 | C12 | C14 | C15 | 1.6° | 0.1° |
| C10 | C11 | C13 | H11 | 180.0° | 179.9° |
| C11 | C10 | C12 | C14 | 1.2° | 0.3° |
| C11 | C10 | C12 | H12 | 178.8° | 179.6° |
| C10 | C11 | C13 | C15 | 0.1° | 0.0° |
| C10 | C11 | C13 | H13 | 180.0° | 180.0° |
| C11 | C13 | C15 | H13 | 180.0° | 180.0° |
| C11 | C13 | C15 | C14 | 0.5° | 0.4° |
| C11 | C13 | C15 | O18 | 179.4° | 180.0° |
| H11 | C11 | C13 | C15 | 180.0° | 179.9° |
| H11 | C11 | C13 | H13 | 0.0° | 0.1° |
| C12 | C14 | C15 | C13 | 1.3° | 0.4° |
| C12 | C14 | O16 | C15 | 177.9° | 179.9° |
| C12 | C14 | C15 | O18 | 179.9° | 180.0° |
| C12 | C14 | O16 | C17 | 31.2° | 0.1° |
| H12 | C12 | C14 | O16 | 0.5° | 0.1° |
| H12 | C12 | C14 | C15 | 178.4° | 180.0° |
| C13 | C15 | C14 | O16 | 179.2° | 179.7° |
| C13 | C15 | C14 | O18 | 178.8° | 179.6° |
| C13 | C15 | O18 | C19 | 160.9° | 0.4° |
| H13 | C13 | C15 | C14 | 179.5° | 179.6° |
| H13 | C13 | C15 | O18 | 0.6° | 0.0° |
| O16 | C14 | C15 | O18 | 2.0° | 0.1° |
| C14 | O16 | C17 | H17 | 180.0° | 180.0° |
| C14 | O16 | C17 | H17A | 60.0° | 59.9° |
| C14 | O16 | C17 | H17B | 60.0° | 60.0° |
| C15 | C14 | O16 | C17 | 150.9° | 180.0° |
| C14 | C15 | O18 | C19 | 20.3° | 180.0° |
| C15 | O18 | C19 | H19 | 180.0° | 60.0° |
| C15 | O18 | C19 | H19A | 60.0° | 179.9° |
| C15 | O18 | C19 | H19B | 60.0° | 59.9° |
| O16 | C17 | H17 | H17A | 120.0° | 120.0° |
| O16 | C17 | H17 | H17B | 120.0° | 120.0° |
| O16 | C17 | H17A | H17B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| O18 | C19 | H19 | H19A | 120.0° | 120.0° |
| O18 | C19 | H19 | H19B | 120.0° | 119.9° |
| O18 | C19 | H19A | H19B | 120.0° | 120.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| N22 | C20 | N21 | H20 | 130.0° | 120.0° |
| N22 | C20 | N21 | HN21 | 2.6° | 176.1° |
| N22 | C20 | N21 | HN2A | 117.4° | 60.0° |
| C20 | N22 | HN2C | HN2D | 120.0° | 123.9° |
| C20 | N21 | HN21 | HN2A | 120.0° | 124.0° |
| N21 | C20 | N22 | HN2C | 2.7° | 176.1° |
| N21 | C20 | N22 | HN2D | 122.6° | 60.0° |
| HN21 | N21 | C20 | H20 | 127.4° | 56.1° |
| HN2A | N21 | C20 | H20 | 112.6° | 179.9° |
| HN2C | N22 | C20 | H20 | 139.3° | 63.9° |
| HN2D | N22 | C20 | H20 | 19.4° | 60.0° |
