IUK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C12 | sing | 1.40Å | 1.45Å | |
| N16 | S17 | sing | 1.66Å | 1.71Å | |
| C35 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | doub | 1.39Å | 1.32Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.52Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.53Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.31Å | Aromatic |
| O28 | S17 | doub | 1.42Å | 1.47Å | |
| C14 | C15 | doub | 1.38Å | 1.31Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.52Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.52Å | |
| C9 | O26 | doub | 1.22Å | 1.19Å | |
| C9 | N8 | sing | 1.35Å | 1.44Å | |
| N8 | C7 | sing | 1.47Å | 1.44Å | |
| C7 | C2 | sing | 1.51Å | 1.52Å | |
| S17 | O27 | doub | 1.42Å | 1.47Å | |
| S17 | C18 | sing | 1.76Å | 1.81Å | |
| C19 | C18 | doub | 1.38Å | 1.32Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.53Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.52Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.35Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.32Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.35Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.31Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.35Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.52Å | Aromatic |
| C21 | C24 | sing | 1.51Å | 1.53Å | |
| N6 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C25 | sing | 1.51Å | 1.52Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C35 | H19 | sing | 1.09Å | 1.10Å | |
| C35 | H20 | sing | 1.09Å | 1.10Å | |
| C35 | H21 | sing | 1.09Å | 1.10Å | |
| N16 | H22 | sing | 0.97Å | 1.00Å | |
| N8 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N16 | S17 | 119.2° | 120.0° |
| N16 | C12 | C13 | 121.3° | 120.0° |
| N16 | C12 | C11 | 119.2° | 120.0° |
| C12 | N16 | H22 | 107.0° | 120.0° |
| N16 | S17 | O28 | 111.8° | 106.4° |
| N16 | S17 | O27 | 111.5° | 106.4° |
| N16 | S17 | C18 | 107.8° | 107.2° |
| S17 | N16 | H22 | 107.0° | 120.0° |
| C35 | C13 | C12 | 120.0° | 119.9° |
| C35 | C13 | C14 | 119.3° | 119.9° |
| C13 | C35 | H19 | 109.5° | 109.5° |
| C13 | C35 | H20 | 109.5° | 109.5° |
| C13 | C35 | H21 | 109.5° | 109.5° |
| C13 | C12 | C11 | 119.5° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.2° |
| C12 | C11 | C10 | 119.6° | 119.8° |
| C12 | C11 | H15 | 120.2° | 120.1° |
| C13 | C14 | C15 | 119.6° | 120.2° |
| C13 | C14 | H1 | 120.2° | 119.9° |
| C11 | C10 | C15 | 120.9° | 119.7° |
| C11 | C10 | C9 | 118.2° | 120.2° |
| C10 | C11 | H15 | 120.2° | 120.1° |
| O28 | S17 | O27 | 101.5° | 123.2° |
| O28 | S17 | C18 | 112.0° | 106.4° |
| C14 | C15 | C10 | 119.6° | 120.0° |
| C15 | C14 | H1 | 120.2° | 119.9° |
| C14 | C15 | H2 | 120.2° | 120.0° |
| C15 | C10 | C9 | 120.9° | 120.1° |
| C10 | C15 | H2 | 120.2° | 120.0° |
| C10 | C9 | O26 | 122.4° | 120.0° |
| C10 | C9 | N8 | 116.7° | 120.0° |
| O26 | C9 | N8 | 120.9° | 120.0° |
| C9 | N8 | C7 | 118.6° | 120.0° |
| C9 | N8 | H23 | 120.7° | 120.0° |
| N8 | C7 | C2 | 110.4° | 109.5° |
| N8 | C7 | H5 | 109.2° | 109.5° |
| N8 | C7 | H6 | 109.2° | 109.5° |
| C7 | N8 | H23 | 120.7° | 120.0° |
| C7 | C2 | C1 | 119.7° | 120.5° |
| C7 | C2 | C3 | 120.2° | 120.4° |
| C2 | C7 | H5 | 109.3° | 109.5° |
| C2 | C7 | H6 | 109.2° | 109.5° |
| O27 | S17 | C18 | 112.2° | 106.4° |
| S17 | C18 | C19 | 120.7° | 120.0° |
| S17 | C18 | C23 | 118.8° | 120.0° |
| C18 | C19 | C20 | 119.6° | 120.0° |
| C19 | C18 | C23 | 120.5° | 120.0° |
| C18 | C19 | H16 | 120.2° | 120.1° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C19 | C20 | H8 | 120.1° | 120.0° |
| C20 | C19 | H16 | 120.2° | 120.0° |
| C18 | C23 | C22 | 119.8° | 120.0° |
| C18 | C23 | H18 | 120.1° | 120.0° |
| C1 | C2 | C3 | 120.1° | 119.1° |
| C2 | C1 | N6 | 119.9° | 120.8° |
| C2 | C1 | H3 | 120.1° | 119.6° |
| C2 | C3 | C4 | 120.0° | 118.4° |
| C2 | C3 | H4 | 120.0° | 120.8° |
| C20 | C21 | C22 | 120.1° | 120.0° |
| C20 | C21 | C24 | 120.9° | 120.0° |
| C21 | C20 | H8 | 120.1° | 120.0° |
| C1 | N6 | C5 | 120.0° | 121.7° |
| N6 | C1 | H3 | 120.0° | 119.6° |
| C23 | C22 | C21 | 120.0° | 120.0° |
| C23 | C22 | H17 | 120.0° | 120.0° |
| C22 | C23 | H18 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.6° | 119.2° |
| C4 | C3 | H4 | 120.0° | 120.8° |
| C3 | C4 | H7 | 120.2° | 120.3° |
| C22 | C21 | C24 | 119.0° | 120.0° |
| C21 | C22 | H17 | 120.0° | 120.0° |
| C21 | C24 | H9 | 109.5° | 109.5° |
| C21 | C24 | H10 | 109.5° | 109.5° |
| C21 | C24 | H11 | 109.5° | 109.5° |
| N6 | C5 | C4 | 120.4° | 120.8° |
| N6 | C5 | C25 | 119.8° | 119.6° |
| C4 | C5 | C25 | 119.8° | 119.6° |
| C5 | C4 | H7 | 120.2° | 120.5° |
| C5 | C25 | H12 | 109.5° | 109.5° |
| C5 | C25 | H13 | 109.4° | 109.5° |
| C5 | C25 | H14 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H9 | C24 | H10 | 109.4° | 109.5° |
| H9 | C24 | H11 | 109.5° | 109.5° |
| H10 | C24 | H11 | 109.5° | 109.4° |
| H12 | C25 | H13 | 109.5° | 109.5° |
| H12 | C25 | H14 | 109.5° | 109.5° |
| H13 | C25 | H14 | 109.5° | 109.5° |
| H19 | C35 | H20 | 109.5° | 109.5° |
| H19 | C35 | H21 | 109.5° | 109.4° |
| H20 | C35 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N16 | S17 | H22 | 121.4° | 179.9° |
| N16 | C12 | C13 | C35 | 0.0° | 0.0° |
| N16 | C12 | C13 | C11 | 179.9° | 180.0° |
| N16 | C12 | C13 | C14 | 179.9° | 180.0° |
| N16 | C12 | C11 | C10 | 179.8° | 179.8° |
| C12 | N16 | S17 | O28 | 158.9° | 173.8° |
| C12 | N16 | S17 | O27 | 46.1° | 53.2° |
| C12 | N16 | S17 | C18 | 77.6° | 60.3° |
| N16 | C12 | C11 | H15 | 0.2° | 0.1° |
| S17 | N16 | C12 | C13 | 105.0° | 144.4° |
| S17 | N16 | C12 | C11 | 75.0° | 35.6° |
| N16 | S17 | O28 | O27 | 119.0° | 122.9° |
| N16 | S17 | O28 | C18 | 121.1° | 114.1° |
| N16 | S17 | O27 | C18 | 121.1° | 114.1° |
| N16 | S17 | C18 | C19 | 95.7° | 90.9° |
| N16 | S17 | C18 | C23 | 83.3° | 90.0° |
| C35 | C13 | C12 | C14 | 179.9° | 180.0° |
| C35 | C13 | C12 | C11 | 179.9° | 180.0° |
| C35 | C13 | C14 | C15 | 179.9° | 180.0° |
| C35 | C13 | C14 | H1 | 0.1° | 0.3° |
| C13 | C35 | H19 | H20 | 120.0° | 120.0° |
| C13 | C35 | H19 | H21 | 120.0° | 120.0° |
| C13 | C35 | H20 | H21 | 120.0° | 120.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.2° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H1 | 179.8° | 179.7° |
| C13 | C12 | C11 | H15 | 179.7° | 179.9° |
| C12 | C13 | C35 | H19 | 90.0° | 90.0° |
| C12 | C13 | C35 | H20 | 150.0° | 30.0° |
| C12 | C13 | C35 | H21 | 30.0° | 150.0° |
| C13 | C12 | N16 | H22 | 133.7° | 35.5° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | H15 | 180.0° | 179.7° |
| C12 | C11 | C10 | C15 | 0.3° | 0.4° |
| C12 | C11 | C10 | C9 | 179.6° | 179.9° |
| C11 | C12 | N16 | H22 | 46.4° | 144.5° |
| C13 | C14 | C15 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | C10 | 0.2° | 0.2° |
| C13 | C14 | C15 | H2 | 179.7° | 179.8° |
| C14 | C13 | C35 | H19 | 89.9° | 89.9° |
| C14 | C13 | C35 | H20 | 30.0° | 150.0° |
| C14 | C13 | C35 | H21 | 150.0° | 30.0° |
| C11 | C10 | C15 | C14 | 0.4° | 0.4° |
| C11 | C10 | C15 | C9 | 179.3° | 179.6° |
| C11 | C10 | C9 | O26 | 170.9° | 0.4° |
| C11 | C10 | C9 | N8 | 10.0° | 179.6° |
| C11 | C10 | C15 | H2 | 179.6° | 179.5° |
| O28 | S17 | O27 | C18 | 119.7° | 123.0° |
| O28 | S17 | C18 | C19 | 27.8° | 155.6° |
| O28 | S17 | C18 | C23 | 153.2° | 23.5° |
| O28 | S17 | N16 | H22 | 37.5° | 6.1° |
| C14 | C15 | C10 | H2 | 180.0° | 179.9° |
| C14 | C15 | C10 | C9 | 179.6° | 180.0° |
| C15 | C10 | C9 | O26 | 9.9° | 179.9° |
| C15 | C10 | C9 | N8 | 169.3° | 0.1° |
| C10 | C15 | C14 | H1 | 179.7° | 179.9° |
| C15 | C10 | C11 | H15 | 179.7° | 179.9° |
| C10 | C9 | O26 | N8 | 179.1° | 180.0° |
| C10 | C9 | N8 | C7 | 179.8° | 179.9° |
| C9 | C10 | C15 | H2 | 0.4° | 0.1° |
| C9 | C10 | C11 | H15 | 0.4° | 0.2° |
| C10 | C9 | N8 | H23 | 0.2° | 0.0° |
| O26 | C9 | N8 | C7 | 1.1° | 0.0° |
| O26 | C9 | N8 | H23 | 179.0° | 180.0° |
| C9 | N8 | C7 | H23 | 180.0° | 180.0° |
| C9 | N8 | C7 | C2 | 84.9° | 180.0° |
| C9 | N8 | C7 | H5 | 35.3° | 60.0° |
| C9 | N8 | C7 | H6 | 155.0° | 60.0° |
| N8 | C7 | C2 | H5 | 120.1° | 120.0° |
| N8 | C7 | C2 | H6 | 120.1° | 120.0° |
| N8 | C7 | C2 | C1 | 96.5° | 90.0° |
| N8 | C7 | C2 | C3 | 84.6° | 90.1° |
| N8 | C7 | H5 | H6 | 119.6° | 120.0° |
| C7 | C2 | C1 | C3 | 178.9° | 179.9° |
| C7 | C2 | C1 | N6 | 179.2° | 180.0° |
| C7 | C2 | C3 | C4 | 179.2° | 180.0° |
| C7 | C2 | C1 | H3 | 0.8° | 0.3° |
| C7 | C2 | C3 | H4 | 0.8° | 0.0° |
| C2 | C7 | H5 | H6 | 119.6° | 120.0° |
| C2 | C7 | N8 | H23 | 95.2° | 0.1° |
| O27 | S17 | C18 | C19 | 141.1° | 22.7° |
| O27 | S17 | C18 | C23 | 39.9° | 156.4° |
| O27 | S17 | N16 | H22 | 75.3° | 126.9° |
| S17 | C18 | C19 | C23 | 179.0° | 179.1° |
| S17 | C18 | C19 | C20 | 179.7° | 179.7° |
| S17 | C18 | C23 | C22 | 179.5° | 180.0° |
| S17 | C18 | C19 | H16 | 0.3° | 0.4° |
| S17 | C18 | C23 | H18 | 0.5° | 1.0° |
| C18 | S17 | N16 | H22 | 161.0° | 119.6° |
| C18 | C19 | C20 | H16 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.6° | 0.0° |
| C19 | C18 | C23 | C22 | 0.5° | 0.9° |
| C18 | C19 | C20 | H8 | 179.4° | 179.7° |
| C19 | C18 | C23 | H18 | 179.5° | 180.0° |
| C20 | C19 | C18 | C23 | 0.7° | 0.7° |
| C19 | C20 | C21 | H8 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.3° | 0.3° |
| C19 | C20 | C21 | C24 | 179.8° | 179.7° |
| C18 | C23 | C22 | H18 | 180.0° | 179.0° |
| C18 | C23 | C22 | C21 | 0.1° | 0.6° |
| C23 | C18 | C19 | H16 | 179.3° | 179.4° |
| C18 | C23 | C22 | H17 | 179.9° | 179.4° |
| C2 | C1 | N6 | H3 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | N6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H4 | 179.6° | 179.9° |
| C1 | C2 | C7 | H5 | 23.6° | 150.0° |
| C1 | C2 | C7 | H6 | 143.3° | 30.0° |
| C3 | C2 | C1 | N6 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | H3 | 179.6° | 179.7° |
| C3 | C2 | C7 | H5 | 155.3° | 30.0° |
| C3 | C2 | C7 | H6 | 35.5° | 149.9° |
| C2 | C3 | C4 | H7 | 179.9° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | C24 | 180.0° | 180.0° |
| C20 | C21 | C24 | H9 | 90.1° | 90.0° |
| C20 | C21 | C24 | H10 | 150.0° | 150.0° |
| C20 | C21 | C24 | H11 | 30.0° | 30.1° |
| C21 | C20 | C19 | H16 | 179.4° | 179.9° |
| C20 | C21 | C22 | H17 | 180.0° | 180.0° |
| C1 | N6 | C5 | C4 | 0.1° | 0.0° |
| C1 | N6 | C5 | C25 | 179.9° | 180.0° |
| C23 | C22 | C21 | H17 | 180.0° | 180.0° |
| C23 | C22 | C21 | C24 | 180.0° | 179.9° |
| C3 | C4 | C5 | N6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C25 | 179.9° | 180.0° |
| C22 | C21 | C20 | H8 | 179.7° | 180.0° |
| C22 | C21 | C24 | H9 | 90.0° | 90.0° |
| C22 | C21 | C24 | H10 | 30.0° | 30.1° |
| C22 | C21 | C24 | H11 | 150.0° | 150.0° |
| C21 | C22 | C23 | H18 | 179.9° | 179.6° |
| C24 | C21 | C20 | H8 | 0.2° | 0.0° |
| C21 | C24 | H9 | H10 | 120.0° | 120.0° |
| C21 | C24 | H9 | H11 | 120.0° | 120.1° |
| C21 | C24 | H10 | H11 | 120.0° | 120.0° |
| C24 | C21 | C22 | H17 | 0.0° | 0.1° |
| N6 | C5 | C4 | C25 | 179.8° | 180.0° |
| C5 | N6 | C1 | H3 | 179.9° | 179.7° |
| N6 | C5 | C4 | H7 | 179.9° | 180.0° |
| N6 | C5 | C25 | H12 | 0.0° | 90.0° |
| N6 | C5 | C25 | H13 | 120.0° | 30.0° |
| N6 | C5 | C25 | H14 | 120.0° | 150.0° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C4 | C5 | C25 | H12 | 179.7° | 90.0° |
| C4 | C5 | C25 | H13 | 59.8° | 150.0° |
| C4 | C5 | C25 | H14 | 60.2° | 30.0° |
| C25 | C5 | C4 | H7 | 0.1° | 0.0° |
| C5 | C25 | H12 | H13 | 120.0° | 120.0° |
| C5 | C25 | H12 | H14 | 120.0° | 120.0° |
| C5 | C25 | H13 | H14 | 120.0° | 120.0° |
| H1 | C14 | C15 | H2 | 0.3° | 0.0° |
| H4 | C3 | C4 | H7 | 0.1° | 0.0° |
| H5 | C7 | N8 | H23 | 144.7° | 120.0° |
| H6 | C7 | N8 | H23 | 25.0° | 120.0° |
| H8 | C20 | C19 | H16 | 0.6° | 0.2° |
| H9 | C24 | H10 | H11 | 120.0° | 120.0° |
| H12 | C25 | H13 | H14 | 120.0° | 120.0° |
| H17 | C22 | C23 | H18 | 0.1° | 0.4° |
| H19 | C35 | H20 | H21 | 120.0° | 120.0° |
