IXZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N | sing | 1.47Å | 1.47Å | |
| N | C10 | sing | 1.35Å | 1.38Å | |
| C8 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.45Å | 1.40Å | Aromatic |
| C1 | C | doub | 1.34Å | 1.38Å | Aromatic |
| C10 | C3 | sing | 1.47Å | 1.47Å | |
| C10 | O | doub | 1.22Å | 1.21Å | |
| C3 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| C | S | sing | 1.75Å | 1.60Å | Aromatic |
| C2 | S | sing | 1.70Å | 1.60Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.42Å | |
| N1 | C18 | sing | 1.35Å | 1.38Å | |
| C7 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | N2 | sing | 1.47Å | 1.48Å | |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C19 | N2 | sing | 1.47Å | 1.48Å | |
| C18 | O1 | doub | 1.21Å | 1.21Å | |
| C23 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H3 | sing | 1.01Å | 1.00Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C | H18 | sing | 1.08Å | 1.08Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C17 | H24 | sing | 1.08Å | 1.08Å | |
| C15 | H25 | sing | 1.08Å | 1.08Å | |
| C13 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C16 | C17 | 120.2° | 120.0° |
| C16 | C14 | C12 | 119.9° | 120.0° |
| C16 | C14 | H22 | 120.0° | 120.0° |
| C14 | C16 | H23 | 119.9° | 120.0° |
| C16 | C17 | C15 | 119.8° | 120.0° |
| C17 | C16 | H23 | 119.9° | 120.0° |
| C16 | C17 | H24 | 120.1° | 120.0° |
| C14 | C12 | C11 | 120.3° | 120.0° |
| C14 | C12 | C13 | 120.1° | 120.0° |
| C12 | C14 | H22 | 120.0° | 120.0° |
| C17 | C15 | C13 | 120.2° | 120.0° |
| C15 | C17 | H24 | 120.1° | 120.0° |
| C17 | C15 | H25 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.6° | 120.0° |
| C12 | C11 | N | 110.6° | 109.4° |
| C12 | C11 | H20 | 109.2° | 109.5° |
| C12 | C11 | H21 | 109.2° | 109.4° |
| C12 | C13 | C15 | 119.9° | 120.0° |
| C12 | C13 | H26 | 120.1° | 120.0° |
| C13 | C15 | H25 | 119.9° | 120.0° |
| C15 | C13 | H26 | 120.1° | 120.0° |
| C11 | N | C10 | 124.4° | 119.9° |
| C11 | N | H19 | 117.8° | 120.0° |
| N | C11 | H20 | 109.2° | 109.5° |
| N | C11 | H21 | 109.2° | 109.5° |
| N | C10 | C3 | 118.7° | 119.9° |
| N | C10 | O | 121.0° | 120.0° |
| C10 | N | H19 | 117.8° | 120.0° |
| C6 | C8 | C9 | 120.1° | 120.2° |
| C8 | C6 | C4 | 120.1° | 119.8° |
| C8 | C6 | H13 | 120.0° | 120.1° |
| C6 | C8 | H14 | 119.9° | 119.9° |
| C8 | C9 | C7 | 119.9° | 120.2° |
| C9 | C8 | H14 | 120.0° | 119.9° |
| C8 | C9 | H15 | 120.1° | 119.9° |
| C6 | C4 | C1 | 120.7° | 120.1° |
| C6 | C4 | C5 | 119.6° | 119.8° |
| C4 | C6 | H13 | 119.9° | 120.1° |
| C9 | C7 | C5 | 120.1° | 120.1° |
| C7 | C9 | H15 | 120.1° | 119.9° |
| C9 | C7 | H16 | 120.0° | 119.9° |
| C1 | C4 | C5 | 119.7° | 120.1° |
| C4 | C1 | C3 | 125.6° | 123.6° |
| C4 | C1 | C | 122.7° | 123.6° |
| C4 | C5 | C7 | 120.3° | 119.9° |
| C4 | C5 | H17 | 119.9° | 120.1° |
| C3 | C1 | C | 111.7° | 112.7° |
| C1 | C3 | C10 | 123.7° | 123.6° |
| C1 | C3 | C2 | 112.1° | 112.8° |
| C1 | C | S | 108.8° | 110.7° |
| C1 | C | H18 | 125.6° | 124.6° |
| C3 | C10 | O | 120.3° | 120.0° |
| C10 | C3 | C2 | 124.2° | 123.6° |
| C3 | C2 | S | 108.4° | 111.0° |
| C3 | C2 | N1 | 128.6° | 124.5° |
| C | S | C2 | 98.9° | 92.7° |
| S | C | H18 | 125.6° | 124.6° |
| S | C2 | N1 | 123.0° | 124.5° |
| C2 | N1 | C18 | 125.1° | 120.0° |
| C2 | N1 | H12 | 117.4° | 120.0° |
| N1 | C18 | C19 | 119.5° | 120.0° |
| N1 | C18 | O1 | 120.2° | 120.0° |
| C18 | N1 | H12 | 117.4° | 120.0° |
| C5 | C7 | H16 | 120.0° | 119.9° |
| C7 | C5 | H17 | 119.9° | 120.0° |
| C21 | C20 | N2 | 114.9° | 109.5° |
| C20 | C21 | C23 | 120.0° | 120.0° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C21 | C20 | H5 | 108.1° | 109.4° |
| C21 | C20 | H6 | 108.1° | 109.5° |
| C20 | N2 | C19 | 109.9° | 111.0° |
| C20 | N2 | H3 | 109.4° | 111.0° |
| N2 | C20 | H5 | 108.1° | 109.5° |
| N2 | C20 | H6 | 108.1° | 109.5° |
| C18 | C19 | N2 | 107.7° | 109.5° |
| C19 | C18 | O1 | 120.3° | 120.0° |
| C18 | C19 | H1 | 109.9° | 109.5° |
| C18 | C19 | H2 | 109.9° | 109.4° |
| N2 | C19 | H1 | 109.9° | 109.5° |
| N2 | C19 | H2 | 109.9° | 109.5° |
| C19 | N2 | H3 | 109.3° | 111.0° |
| C21 | C23 | C25 | 119.8° | 120.0° |
| C23 | C21 | C22 | 120.0° | 120.0° |
| C21 | C23 | H7 | 120.1° | 120.0° |
| C23 | C25 | C26 | 120.1° | 120.0° |
| C25 | C23 | H7 | 120.1° | 120.0° |
| C23 | C25 | H8 | 120.0° | 120.0° |
| C21 | C22 | C24 | 120.1° | 120.0° |
| C21 | C22 | H11 | 120.0° | 120.0° |
| C25 | C26 | C24 | 120.0° | 120.0° |
| C26 | C25 | H8 | 120.0° | 120.0° |
| C25 | C26 | H9 | 120.0° | 120.0° |
| C22 | C24 | C26 | 119.9° | 120.0° |
| C22 | C24 | H10 | 120.0° | 120.0° |
| C24 | C22 | H11 | 120.0° | 120.0° |
| C24 | C26 | H9 | 120.0° | 120.0° |
| C26 | C24 | H10 | 120.0° | 120.0° |
| H1 | C19 | H2 | 109.5° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C16 | C17 | H23 | 180.0° | 180.0° |
| C16 | C14 | C12 | H22 | 180.0° | 179.9° |
| C14 | C16 | C17 | C15 | 0.4° | 0.1° |
| C16 | C14 | C12 | C11 | 179.7° | 179.9° |
| C16 | C14 | C12 | C13 | 0.3° | 0.3° |
| C14 | C16 | C17 | H24 | 179.6° | 180.0° |
| C17 | C16 | C14 | C12 | 0.1° | 0.0° |
| C16 | C17 | C15 | H24 | 180.0° | 179.9° |
| C16 | C17 | C15 | C13 | 0.3° | 0.1° |
| C17 | C16 | C14 | H22 | 180.0° | 180.0° |
| C16 | C17 | C15 | H25 | 179.7° | 180.0° |
| C14 | C12 | C11 | C13 | 179.4° | 179.7° |
| C14 | C12 | C13 | C15 | 0.3° | 0.5° |
| C14 | C12 | C11 | N | 52.3° | 89.7° |
| C14 | C12 | C11 | H20 | 172.5° | 150.3° |
| C14 | C12 | C11 | H21 | 67.8° | 30.2° |
| C12 | C14 | C16 | H23 | 179.9° | 180.0° |
| C14 | C12 | C13 | H26 | 179.7° | 179.7° |
| C17 | C15 | C13 | C12 | 0.0° | 0.4° |
| C17 | C15 | C13 | H25 | 180.0° | 179.9° |
| C15 | C17 | C16 | H23 | 179.6° | 179.9° |
| C17 | C15 | C13 | H26 | 180.0° | 179.8° |
| C11 | C12 | C13 | C15 | 179.7° | 179.8° |
| C12 | C11 | N | H20 | 120.2° | 120.0° |
| C12 | C11 | N | H21 | 120.1° | 119.9° |
| C12 | C11 | N | C10 | 69.5° | 180.0° |
| C12 | C11 | N | H19 | 110.4° | 0.0° |
| C12 | C11 | H20 | H21 | 119.5° | 120.0° |
| C11 | C12 | C14 | H22 | 0.3° | 0.0° |
| C11 | C12 | C13 | H26 | 0.3° | 0.1° |
| C12 | C13 | C15 | H26 | 180.0° | 179.8° |
| C13 | C12 | C11 | N | 127.0° | 90.0° |
| C13 | C12 | C11 | H20 | 6.9° | 29.9° |
| C13 | C12 | C11 | H21 | 112.8° | 150.0° |
| C13 | C12 | C14 | H22 | 179.7° | 179.7° |
| C12 | C13 | C15 | H25 | 180.0° | 179.7° |
| C13 | C15 | C17 | H24 | 179.7° | 179.8° |
| C11 | N | C10 | H19 | 180.0° | 180.0° |
| C11 | N | C10 | C3 | 173.6° | 180.0° |
| C11 | N | C10 | O | 6.9° | 0.0° |
| N | C11 | H20 | H21 | 119.5° | 120.0° |
| N | C10 | C3 | C1 | 122.5° | 90.0° |
| N | C10 | C3 | O | 179.5° | 180.0° |
| N | C10 | C3 | C2 | 57.1° | 90.0° |
| C10 | N | C11 | H20 | 50.6° | 60.0° |
| C10 | N | C11 | H21 | 170.3° | 60.0° |
| C6 | C8 | C9 | H14 | 180.0° | 180.0° |
| C8 | C6 | C4 | H13 | 180.0° | 180.0° |
| C6 | C8 | C9 | C7 | 0.5° | 0.0° |
| C8 | C6 | C4 | C1 | 179.9° | 180.0° |
| C8 | C6 | C4 | C5 | 0.8° | 0.2° |
| C6 | C8 | C9 | H15 | 179.5° | 179.9° |
| C9 | C8 | C6 | C4 | 0.7° | 0.0° |
| C8 | C9 | C7 | H15 | 180.0° | 179.9° |
| C8 | C9 | C7 | C5 | 0.3° | 0.2° |
| C9 | C8 | C6 | H13 | 179.3° | 180.0° |
| C8 | C9 | C7 | H16 | 179.7° | 180.0° |
| C6 | C4 | C1 | C5 | 179.2° | 179.8° |
| C6 | C4 | C1 | C3 | 40.6° | 49.8° |
| C6 | C4 | C1 | C | 140.2° | 130.7° |
| C6 | C4 | C5 | C7 | 0.6° | 0.5° |
| C4 | C6 | C8 | H14 | 179.3° | 180.0° |
| C6 | C4 | C5 | H17 | 179.4° | 179.7° |
| C9 | C7 | C5 | C4 | 0.4° | 0.5° |
| C9 | C7 | C5 | H16 | 180.0° | 179.8° |
| C7 | C9 | C8 | H14 | 179.6° | 180.0° |
| C9 | C7 | C5 | H17 | 179.6° | 179.7° |
| C4 | C1 | C3 | C | 179.3° | 179.6° |
| C4 | C1 | C3 | C10 | 0.4° | 0.0° |
| C4 | C1 | C3 | C2 | 180.0° | 179.9° |
| C4 | C1 | C | S | 179.6° | 179.9° |
| C1 | C4 | C5 | C7 | 179.8° | 179.8° |
| C1 | C4 | C6 | H13 | 0.1° | 0.0° |
| C1 | C4 | C5 | H17 | 0.2° | 0.1° |
| C4 | C1 | C | H18 | 0.4° | 0.5° |
| C5 | C4 | C1 | C3 | 140.3° | 130.0° |
| C5 | C4 | C1 | C | 38.9° | 49.5° |
| C4 | C5 | C7 | H17 | 180.0° | 179.8° |
| C5 | C4 | C6 | H13 | 179.2° | 179.8° |
| C4 | C5 | C7 | H16 | 179.6° | 179.7° |
| C1 | C3 | C10 | C2 | 179.6° | 180.0° |
| C1 | C3 | C10 | O | 58.0° | 90.0° |
| C3 | C1 | C | S | 0.3° | 0.6° |
| C1 | C3 | C2 | S | 0.8° | 0.0° |
| C1 | C3 | C2 | N1 | 179.9° | 179.7° |
| C3 | C1 | C | H18 | 179.7° | 180.0° |
| C | C1 | C3 | C10 | 179.6° | 179.6° |
| C | C1 | C3 | C2 | 0.7° | 0.4° |
| C1 | C | S | H18 | 180.0° | 179.4° |
| C1 | C | S | C2 | 0.2° | 0.5° |
| C10 | C3 | C2 | S | 179.6° | 180.0° |
| C10 | C3 | C2 | N1 | 0.4° | 0.3° |
| C3 | C10 | N | H19 | 6.4° | 0.0° |
| O | C10 | C3 | C2 | 122.4° | 90.0° |
| O | C10 | N | H19 | 173.1° | 180.0° |
| C3 | C2 | S | C | 0.6° | 0.3° |
| C3 | C2 | S | N1 | 179.2° | 179.7° |
| C3 | C2 | N1 | C18 | 57.7° | 179.7° |
| C3 | C2 | N1 | H12 | 122.3° | 0.3° |
| C | S | C2 | N1 | 179.8° | 180.0° |
| S | C2 | N1 | C18 | 121.4° | 0.0° |
| S | C2 | N1 | H12 | 58.7° | 180.0° |
| C2 | S | C | H18 | 179.9° | 179.9° |
| C2 | N1 | C18 | H12 | 180.0° | 180.0° |
| C2 | N1 | C18 | C19 | 171.5° | 179.7° |
| C2 | N1 | C18 | O1 | 8.5° | 0.0° |
| N1 | C18 | C19 | O1 | 180.0° | 179.7° |
| N1 | C18 | C19 | N2 | 152.7° | 179.7° |
| N1 | C18 | C19 | H1 | 33.0° | 59.7° |
| N1 | C18 | C19 | H2 | 87.6° | 60.4° |
| C5 | C7 | C9 | H15 | 179.7° | 179.8° |
| C21 | C20 | N2 | H5 | 120.8° | 120.0° |
| C21 | C20 | N2 | H6 | 120.8° | 120.0° |
| C21 | C20 | N2 | C19 | 178.4° | 180.0° |
| C20 | C21 | C23 | C22 | 179.0° | 179.7° |
| C20 | C21 | C23 | C25 | 179.3° | 180.0° |
| C20 | C21 | C22 | C24 | 179.2° | 179.8° |
| C21 | C20 | N2 | H3 | 58.4° | 56.0° |
| C21 | C20 | H5 | H6 | 117.5° | 120.0° |
| C20 | C21 | C23 | H7 | 0.7° | 0.1° |
| C20 | C21 | C22 | H11 | 0.8° | 0.0° |
| C20 | N2 | C19 | C18 | 82.0° | 180.0° |
| C20 | N2 | C19 | H3 | 120.1° | 123.9° |
| N2 | C20 | C21 | C23 | 82.6° | 89.7° |
| N2 | C20 | C21 | C22 | 98.4° | 89.9° |
| C20 | N2 | C19 | H1 | 37.7° | 60.0° |
| C20 | N2 | C19 | H2 | 158.3° | 60.0° |
| N2 | C20 | H5 | H6 | 117.5° | 120.1° |
| C18 | C19 | N2 | H1 | 119.7° | 120.0° |
| C18 | C19 | N2 | H2 | 119.7° | 119.9° |
| C18 | C19 | H1 | H2 | 120.8° | 120.0° |
| C18 | C19 | N2 | H3 | 38.1° | 56.1° |
| C19 | C18 | N1 | H12 | 8.5° | 0.3° |
| N2 | C19 | C18 | O1 | 27.3° | 0.0° |
| N2 | C19 | H1 | H2 | 120.8° | 120.0° |
| C19 | N2 | C20 | H5 | 60.8° | 60.0° |
| C19 | N2 | C20 | H6 | 57.6° | 60.0° |
| O1 | C18 | C19 | H1 | 147.0° | 120.0° |
| O1 | C18 | C19 | H2 | 92.4° | 120.0° |
| O1 | C18 | N1 | H12 | 171.5° | 180.0° |
| C21 | C23 | C25 | H7 | 180.0° | 179.9° |
| C21 | C23 | C25 | C26 | 0.4° | 0.1° |
| C23 | C21 | C22 | C24 | 0.2° | 0.5° |
| C23 | C21 | C20 | H5 | 38.2° | 150.3° |
| C23 | C21 | C20 | H6 | 156.6° | 30.3° |
| C21 | C23 | C25 | H8 | 179.7° | 180.0° |
| C23 | C21 | C22 | H11 | 179.8° | 179.7° |
| C25 | C23 | C21 | C22 | 0.3° | 0.3° |
| C23 | C25 | C26 | H8 | 180.0° | 179.9° |
| C23 | C25 | C26 | C24 | 0.3° | 0.0° |
| C23 | C25 | C26 | H9 | 179.7° | 180.0° |
| C21 | C22 | C24 | H11 | 180.0° | 179.8° |
| C21 | C22 | C24 | C26 | 0.1° | 0.5° |
| C22 | C21 | C20 | H5 | 140.8° | 30.0° |
| C22 | C21 | C20 | H6 | 22.4° | 150.0° |
| C22 | C21 | C23 | H7 | 179.7° | 179.8° |
| C21 | C22 | C24 | H10 | 179.9° | 179.7° |
| C25 | C26 | C24 | C22 | 0.2° | 0.2° |
| C25 | C26 | C24 | H9 | 180.0° | 180.0° |
| C26 | C25 | C23 | H7 | 179.7° | 180.0° |
| C25 | C26 | C24 | H10 | 179.8° | 179.9° |
| C22 | C24 | C26 | H10 | 180.0° | 179.9° |
| C22 | C24 | C26 | H9 | 179.8° | 179.8° |
| C24 | C26 | C25 | H8 | 179.7° | 179.9° |
| C26 | C24 | C22 | H11 | 179.9° | 179.8° |
| H1 | C19 | N2 | H3 | 157.8° | 63.9° |
| H2 | C19 | N2 | H3 | 81.7° | 176.0° |
| H3 | N2 | C20 | H5 | 179.2° | 63.9° |
| H3 | N2 | C20 | H6 | 62.4° | 176.0° |
| H7 | C23 | C25 | H8 | 0.3° | 0.1° |
| H8 | C25 | C26 | H9 | 0.3° | 0.0° |
| H9 | C26 | C24 | H10 | 0.1° | 0.1° |
| H10 | C24 | C22 | H11 | 0.1° | 0.1° |
| H13 | C6 | C8 | H14 | 0.7° | 0.0° |
| H14 | C8 | C9 | H15 | 0.4° | 0.1° |
| H15 | C9 | C7 | H16 | 0.3° | 0.0° |
| H16 | C7 | C5 | H17 | 0.4° | 0.1° |
| H19 | N | C11 | H20 | 129.4° | 120.0° |
| H19 | N | C11 | H21 | 9.7° | 119.9° |
| H22 | C14 | C16 | H23 | 0.1° | 0.0° |
| H23 | C16 | C17 | H24 | 0.4° | 0.0° |
| H24 | C17 | C15 | H25 | 0.3° | 0.1° |
| H25 | C15 | C13 | H26 | 0.1° | 0.1° |
