IXV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C18 | doub | 1.21Å | 1.21Å | |
| C24 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| S | C | sing | 1.75Å | 1.60Å | Aromatic |
| S | C2 | sing | 1.70Å | 1.60Å | Aromatic |
| C | C1 | doub | 1.34Å | 1.39Å | Aromatic |
| C20 | N2 | sing | 1.47Å | 1.47Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | N1 | sing | 1.35Å | 1.37Å | |
| C21 | N2 | sing | 1.40Å | 1.41Å | |
| C21 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.41Å | |
| C2 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.45Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.48Å | 1.48Å | |
| C25 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C10 | sing | 1.46Å | 1.48Å | |
| C4 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C10 | sing | 1.35Å | 1.39Å | |
| N | C11 | sing | 1.46Å | 1.48Å | |
| C10 | O | doub | 1.22Å | 1.21Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C14 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C | H17 | sing | 1.08Å | 1.08Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| C13 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C18 | C19 | 121.7° | 119.9° |
| O1 | C18 | N1 | 120.5° | 120.0° |
| C22 | C24 | C26 | 119.9° | 120.1° |
| C24 | C22 | C21 | 120.1° | 119.9° |
| C22 | C24 | H9 | 120.1° | 120.0° |
| C24 | C22 | H10 | 120.0° | 120.1° |
| C24 | C26 | C25 | 120.0° | 120.1° |
| C24 | C26 | H8 | 120.0° | 120.0° |
| C26 | C24 | H9 | 120.0° | 119.9° |
| C22 | C21 | N2 | 118.3° | 120.1° |
| C22 | C21 | C23 | 120.1° | 119.8° |
| C21 | C22 | H10 | 119.9° | 120.0° |
| C | S | C2 | 98.2° | 92.7° |
| S | C | C1 | 109.3° | 110.7° |
| S | C | H17 | 125.3° | 124.7° |
| S | C2 | N1 | 121.7° | 124.5° |
| S | C2 | C3 | 109.2° | 111.0° |
| C | C1 | C3 | 111.8° | 112.8° |
| C | C1 | C4 | 121.9° | 123.6° |
| C1 | C | H17 | 125.4° | 124.7° |
| N2 | C20 | C19 | 110.6° | 109.5° |
| C20 | N2 | C21 | 124.9° | 120.0° |
| N2 | C20 | H3 | 109.2° | 109.5° |
| N2 | C20 | H4 | 109.2° | 109.4° |
| C20 | N2 | H5 | 105.5° | 120.0° |
| C20 | C19 | C18 | 112.4° | 109.5° |
| C20 | C19 | H1 | 108.7° | 109.5° |
| C20 | C19 | H2 | 108.7° | 109.5° |
| C19 | C20 | H3 | 109.2° | 109.5° |
| C19 | C20 | H4 | 109.2° | 109.4° |
| C26 | C25 | C23 | 120.2° | 120.1° |
| C26 | C25 | H7 | 119.9° | 120.0° |
| C25 | C26 | H8 | 120.0° | 119.9° |
| C19 | C18 | N1 | 117.7° | 120.0° |
| C18 | C19 | H1 | 108.7° | 109.5° |
| C18 | C19 | H2 | 108.8° | 109.5° |
| C18 | N1 | C2 | 125.6° | 120.0° |
| C18 | N1 | H11 | 117.2° | 119.9° |
| N2 | C21 | C23 | 121.6° | 120.1° |
| C21 | N2 | H5 | 105.5° | 120.0° |
| C21 | C23 | C25 | 119.7° | 120.0° |
| C21 | C23 | H6 | 120.2° | 120.0° |
| N1 | C2 | C3 | 129.1° | 124.5° |
| C2 | N1 | H11 | 117.2° | 120.0° |
| C2 | C3 | C1 | 111.4° | 112.8° |
| C2 | C3 | C10 | 124.8° | 123.5° |
| C3 | C1 | C4 | 126.3° | 123.6° |
| C1 | C3 | C10 | 123.8° | 123.6° |
| C1 | C4 | C6 | 118.8° | 120.2° |
| C1 | C4 | C5 | 121.5° | 120.1° |
| C25 | C23 | H6 | 120.2° | 120.0° |
| C23 | C25 | H7 | 119.9° | 119.9° |
| C3 | C10 | N | 119.1° | 120.1° |
| C3 | C10 | O | 120.6° | 120.0° |
| C6 | C4 | C5 | 119.7° | 119.7° |
| C4 | C6 | C8 | 120.3° | 119.9° |
| C4 | C6 | H12 | 119.9° | 120.0° |
| C4 | C5 | C7 | 119.9° | 119.9° |
| C4 | C5 | H16 | 120.1° | 120.1° |
| C6 | C8 | C9 | 120.1° | 120.1° |
| C8 | C6 | H12 | 119.9° | 120.1° |
| C6 | C8 | H13 | 119.9° | 119.9° |
| C5 | C7 | C9 | 120.3° | 120.1° |
| C5 | C7 | H15 | 119.9° | 119.9° |
| C7 | C5 | H16 | 120.0° | 120.0° |
| C8 | C9 | C7 | 119.7° | 120.3° |
| C9 | C8 | H13 | 119.9° | 120.0° |
| C8 | C9 | H14 | 120.2° | 119.8° |
| C7 | C9 | H14 | 120.2° | 119.9° |
| C9 | C7 | H15 | 119.8° | 120.0° |
| C10 | N | C11 | 124.1° | 120.1° |
| N | C10 | O | 120.3° | 119.9° |
| C10 | N | H18 | 118.0° | 119.9° |
| N | C11 | C12 | 114.2° | 109.5° |
| C11 | N | H18 | 118.0° | 120.0° |
| N | C11 | H19 | 108.3° | 109.4° |
| N | C11 | H20 | 108.3° | 109.5° |
| C11 | C12 | C14 | 121.2° | 120.0° |
| C11 | C12 | C13 | 119.0° | 120.0° |
| C12 | C11 | H19 | 108.3° | 109.5° |
| C12 | C11 | H20 | 108.3° | 109.5° |
| C12 | C14 | C16 | 119.6° | 120.0° |
| C14 | C12 | C13 | 119.8° | 120.0° |
| C12 | C14 | H21 | 120.2° | 120.0° |
| C14 | C16 | C17 | 120.6° | 120.0° |
| C16 | C14 | H21 | 120.2° | 120.0° |
| C14 | C16 | H22 | 119.7° | 120.0° |
| C12 | C13 | C15 | 120.7° | 120.0° |
| C12 | C13 | H25 | 119.6° | 120.0° |
| C16 | C17 | C15 | 119.7° | 120.0° |
| C17 | C16 | H22 | 119.7° | 120.0° |
| C16 | C17 | H23 | 120.1° | 120.0° |
| C13 | C15 | C17 | 119.5° | 120.0° |
| C13 | C15 | H24 | 120.2° | 120.0° |
| C15 | C13 | H25 | 119.6° | 120.0° |
| C15 | C17 | H23 | 120.2° | 120.0° |
| C17 | C15 | H24 | 120.2° | 119.9° |
| H1 | C19 | H2 | 109.5° | 109.4° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C18 | C19 | C20 | 0.4° | 0.1° |
| O1 | C18 | C19 | N1 | 179.2° | 179.7° |
| O1 | C18 | N1 | C2 | 25.7° | 0.1° |
| O1 | C18 | C19 | H1 | 120.1° | 120.0° |
| O1 | C18 | C19 | H2 | 120.8° | 120.1° |
| O1 | C18 | N1 | H11 | 154.3° | 180.0° |
| C22 | C24 | C26 | H9 | 180.0° | 179.5° |
| C24 | C22 | C21 | H10 | 180.0° | 179.5° |
| C22 | C24 | C26 | C25 | 0.2° | 0.2° |
| C24 | C22 | C21 | N2 | 179.9° | 179.8° |
| C24 | C22 | C21 | C23 | 0.3° | 0.5° |
| C22 | C24 | C26 | H8 | 179.8° | 179.7° |
| C26 | C24 | C22 | C21 | 0.1° | 0.5° |
| C24 | C26 | C25 | H8 | 180.0° | 179.9° |
| C24 | C26 | C25 | C23 | 0.2° | 0.1° |
| C24 | C26 | C25 | H7 | 179.8° | 180.0° |
| C26 | C24 | C22 | H10 | 180.0° | 180.0° |
| C22 | C21 | N2 | C20 | 6.5° | 0.3° |
| C22 | C21 | N2 | C23 | 179.6° | 179.7° |
| C22 | C21 | C23 | C25 | 0.3° | 0.2° |
| C22 | C21 | N2 | H5 | 115.6° | 179.7° |
| C22 | C21 | C23 | H6 | 179.7° | 179.7° |
| C21 | C22 | C24 | H9 | 180.0° | 180.0° |
| S | C | C1 | H17 | 180.0° | 179.7° |
| C | S | C2 | N1 | 179.8° | 180.0° |
| C | S | C2 | C3 | 1.1° | 0.3° |
| S | C | C1 | C3 | 0.5° | 0.2° |
| S | C | C1 | C4 | 179.8° | 179.9° |
| C2 | S | C | C1 | 0.9° | 0.3° |
| S | C2 | N1 | C18 | 78.6° | 0.3° |
| S | C2 | N1 | C3 | 178.4° | 179.7° |
| S | C2 | C3 | C1 | 0.9° | 0.2° |
| S | C2 | C3 | C10 | 179.8° | 179.7° |
| S | C2 | N1 | H11 | 101.4° | 179.7° |
| C2 | S | C | H17 | 179.1° | 180.0° |
| C | C1 | C3 | C2 | 0.3° | 0.1° |
| C | C1 | C3 | C4 | 179.3° | 180.0° |
| C | C1 | C3 | C10 | 179.1° | 179.9° |
| C | C1 | C4 | C6 | 46.7° | 50.0° |
| C | C1 | C4 | C5 | 133.1° | 129.7° |
| N2 | C20 | C19 | H3 | 120.2° | 120.1° |
| N2 | C20 | C19 | H4 | 120.2° | 120.0° |
| N2 | C20 | C19 | C18 | 178.7° | 180.0° |
| C20 | N2 | C21 | H5 | 122.1° | 180.0° |
| C20 | N2 | C21 | C23 | 173.1° | 180.0° |
| N2 | C20 | C19 | H1 | 58.2° | 59.9° |
| N2 | C20 | C19 | H2 | 60.9° | 60.0° |
| N2 | C20 | H3 | H4 | 119.5° | 120.0° |
| C20 | C19 | C18 | H1 | 120.4° | 120.1° |
| C20 | C19 | C18 | H2 | 120.4° | 120.0° |
| C20 | C19 | C18 | N1 | 179.5° | 179.7° |
| C19 | C20 | N2 | C21 | 95.4° | 180.0° |
| C20 | C19 | H1 | H2 | 118.6° | 120.0° |
| C19 | C20 | H3 | H4 | 119.4° | 120.0° |
| C19 | C20 | N2 | H5 | 142.5° | 0.1° |
| C26 | C25 | C23 | C21 | 0.0° | 0.1° |
| C26 | C25 | C23 | H7 | 180.0° | 179.9° |
| C26 | C25 | C23 | H6 | 179.9° | 180.0° |
| C25 | C26 | C24 | H9 | 179.8° | 179.7° |
| C19 | C18 | N1 | C2 | 155.1° | 179.7° |
| C18 | C19 | H1 | H2 | 118.7° | 120.0° |
| C18 | C19 | C20 | H3 | 61.2° | 60.0° |
| C18 | C19 | C20 | H4 | 58.5° | 60.0° |
| C19 | C18 | N1 | H11 | 24.9° | 0.3° |
| C18 | N1 | C2 | H11 | 180.0° | 180.0° |
| C18 | N1 | C2 | C3 | 99.8° | 180.0° |
| N1 | C18 | C19 | H1 | 59.1° | 59.7° |
| N1 | C18 | C19 | H2 | 60.0° | 60.3° |
| N2 | C21 | C23 | C25 | 179.9° | 179.9° |
| C21 | N2 | C20 | H3 | 144.4° | 60.0° |
| C21 | N2 | C20 | H4 | 24.7° | 60.0° |
| N2 | C21 | C23 | H6 | 0.1° | 0.0° |
| N2 | C21 | C22 | H10 | 0.1° | 0.3° |
| C21 | C23 | C25 | H6 | 180.0° | 179.9° |
| C23 | C21 | N2 | H5 | 64.8° | 0.0° |
| C21 | C23 | C25 | H7 | 180.0° | 180.0° |
| C23 | C21 | C22 | H10 | 179.7° | 180.0° |
| N1 | C2 | C3 | C1 | 179.5° | 180.0° |
| N1 | C2 | C3 | C10 | 1.7° | 0.1° |
| C2 | C3 | C1 | C10 | 178.8° | 179.9° |
| C2 | C3 | C1 | C4 | 179.0° | 179.9° |
| C2 | C3 | C10 | N | 71.0° | 90.0° |
| C2 | C3 | C10 | O | 109.2° | 90.0° |
| C3 | C2 | N1 | H11 | 80.2° | 0.0° |
| C3 | C1 | C4 | C6 | 132.5° | 129.9° |
| C3 | C1 | C4 | C5 | 47.7° | 50.3° |
| C1 | C3 | C10 | N | 110.4° | 89.9° |
| C1 | C3 | C10 | O | 69.5° | 90.0° |
| C3 | C1 | C | H17 | 179.5° | 179.9° |
| C4 | C1 | C3 | C10 | 0.1° | 0.1° |
| C1 | C4 | C6 | C5 | 179.8° | 179.7° |
| C1 | C4 | C6 | C8 | 179.7° | 180.0° |
| C1 | C4 | C5 | C7 | 179.9° | 179.7° |
| C1 | C4 | C6 | H12 | 0.3° | 0.0° |
| C1 | C4 | C5 | H16 | 0.1° | 0.0° |
| C4 | C1 | C | H17 | 0.3° | 0.1° |
| C23 | C25 | C26 | H8 | 179.8° | 180.0° |
| C3 | C10 | N | O | 179.8° | 180.0° |
| C3 | C10 | N | C11 | 166.8° | 180.0° |
| C3 | C10 | N | H18 | 13.2° | 0.0° |
| C4 | C6 | C8 | H12 | 180.0° | 180.0° |
| C6 | C4 | C5 | C7 | 0.1° | 0.5° |
| C4 | C6 | C8 | C9 | 0.3° | 0.0° |
| C4 | C6 | C8 | H13 | 179.7° | 180.0° |
| C6 | C4 | C5 | H16 | 179.9° | 179.7° |
| C5 | C4 | C6 | C8 | 0.1° | 0.3° |
| C4 | C5 | C7 | H16 | 180.0° | 179.7° |
| C4 | C5 | C7 | C9 | 0.2° | 0.6° |
| C5 | C4 | C6 | H12 | 179.9° | 179.7° |
| C4 | C5 | C7 | H15 | 179.8° | 179.7° |
| C6 | C8 | C9 | H13 | 180.0° | 180.0° |
| C6 | C8 | C9 | C7 | 0.3° | 0.0° |
| C6 | C8 | C9 | H14 | 179.8° | 180.0° |
| C5 | C7 | C9 | C8 | 0.0° | 0.3° |
| C5 | C7 | C9 | H15 | 180.0° | 179.7° |
| C5 | C7 | C9 | H14 | 180.0° | 179.7° |
| C8 | C9 | C7 | H14 | 180.0° | 180.0° |
| C9 | C8 | C6 | H12 | 179.7° | 180.0° |
| C8 | C9 | C7 | H15 | 180.0° | 180.0° |
| C7 | C9 | C8 | H13 | 179.7° | 180.0° |
| C9 | C7 | C5 | H16 | 179.8° | 179.7° |
| C10 | N | C11 | H18 | 180.0° | 180.0° |
| C10 | N | C11 | C12 | 89.6° | 180.0° |
| C10 | N | C11 | H19 | 149.7° | 60.0° |
| C10 | N | C11 | H20 | 31.1° | 60.0° |
| C11 | N | C10 | O | 13.4° | 0.0° |
| N | C11 | C12 | H19 | 120.7° | 120.0° |
| N | C11 | C12 | H20 | 120.7° | 120.0° |
| N | C11 | C12 | C14 | 119.0° | 89.8° |
| N | C11 | C12 | C13 | 61.0° | 90.0° |
| N | C11 | H19 | H20 | 117.9° | 120.0° |
| O | C10 | N | H18 | 166.6° | 180.0° |
| C11 | C12 | C14 | C13 | 180.0° | 179.8° |
| C11 | C12 | C14 | C16 | 180.0° | 180.0° |
| C11 | C12 | C13 | C15 | 180.0° | 179.8° |
| C12 | C11 | N | H18 | 90.4° | 0.1° |
| C12 | C11 | H19 | H20 | 117.9° | 120.0° |
| C11 | C12 | C14 | H21 | 0.0° | 0.0° |
| C11 | C12 | C13 | H25 | 0.0° | 0.0° |
| C12 | C14 | C16 | H21 | 180.0° | 180.0° |
| C12 | C14 | C16 | C17 | 0.2° | 0.0° |
| C14 | C12 | C13 | C15 | 0.0° | 0.4° |
| C14 | C12 | C11 | H19 | 1.7° | 150.3° |
| C14 | C12 | C11 | H20 | 120.3° | 30.3° |
| C12 | C14 | C16 | H22 | 179.8° | 180.0° |
| C14 | C12 | C13 | H25 | 179.9° | 179.7° |
| C16 | C14 | C12 | C13 | 0.0° | 0.3° |
| C14 | C16 | C17 | H22 | 180.0° | 180.0° |
| C14 | C16 | C17 | C15 | 0.3° | 0.0° |
| C14 | C16 | C17 | H23 | 179.7° | 180.0° |
| C12 | C13 | C15 | H25 | 180.0° | 179.8° |
| C12 | C13 | C15 | C17 | 0.1° | 0.4° |
| C13 | C12 | C11 | H19 | 178.3° | 30.0° |
| C13 | C12 | C11 | H20 | 59.7° | 150.0° |
| C13 | C12 | C14 | H21 | 180.0° | 179.8° |
| C12 | C13 | C15 | H24 | 180.0° | 179.7° |
| C16 | C17 | C15 | C13 | 0.2° | 0.1° |
| C16 | C17 | C15 | H23 | 180.0° | 179.9° |
| C17 | C16 | C14 | H21 | 179.8° | 180.0° |
| C16 | C17 | C15 | H24 | 179.8° | 180.0° |
| C13 | C15 | C17 | H24 | 180.0° | 179.9° |
| C13 | C15 | C17 | H23 | 179.8° | 179.8° |
| C15 | C17 | C16 | H22 | 179.7° | 180.0° |
| C17 | C15 | C13 | H25 | 180.0° | 179.8° |
| H1 | C19 | C20 | H3 | 178.4° | 180.0° |
| H1 | C19 | C20 | H4 | 61.9° | 60.0° |
| H2 | C19 | C20 | H3 | 59.3° | 60.1° |
| H2 | C19 | C20 | H4 | 179.0° | 180.0° |
| H3 | C20 | N2 | H5 | 22.3° | 120.0° |
| H4 | C20 | N2 | H5 | 97.3° | 120.0° |
| H6 | C23 | C25 | H7 | 0.0° | 0.1° |
| H7 | C25 | C26 | H8 | 0.2° | 0.1° |
| H8 | C26 | C24 | H9 | 0.2° | 0.3° |
| H9 | C24 | C22 | H10 | 0.0° | 0.5° |
| H12 | C6 | C8 | H13 | 0.3° | 0.0° |
| H13 | C8 | C9 | H14 | 0.3° | 0.1° |
| H14 | C9 | C7 | H15 | 0.0° | 0.0° |
| H15 | C7 | C5 | H16 | 0.2° | 0.0° |
| H18 | N | C11 | H19 | 30.3° | 120.0° |
| H18 | N | C11 | H20 | 148.9° | 120.0° |
| H21 | C14 | C16 | H22 | 0.2° | 0.0° |
| H22 | C16 | C17 | H23 | 0.3° | 0.0° |
| H23 | C17 | C15 | H24 | 0.2° | 0.1° |
| H24 | C15 | C13 | H25 | 0.0° | 0.1° |
