4XU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.36Å | 1.38Å | Aromatic |
| C23 | C20 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.41Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.37Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.42Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.41Å | 1.38Å | Aromatic |
| C21 | N22 | doub | 1.34Å | 1.34Å | Aromatic |
| C17 | N22 | sing | 1.31Å | 1.34Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.51Å | 1.48Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| N10 | C11 | sing | 1.32Å | 1.37Å | Aromatic |
| N10 | C9 | doub | 1.29Å | 1.31Å | Aromatic |
| C11 | C8 | doub | 1.34Å | 1.38Å | Aromatic |
| O | C14 | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.35Å | 1.38Å | |
| C9 | C13 | sing | 1.51Å | 1.48Å | |
| C9 | S | sing | 1.71Å | 1.71Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C8 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C7 | N5 | sing | 1.46Å | 1.45Å | |
| N2 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.33Å | Aromatic |
| N5 | C3 | sing | 1.39Å | 1.42Å | |
| C3 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| N | C | doub | 1.33Å | 1.34Å | Aromatic |
| C | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.70Å | |
| C4 | C6 | sing | 1.51Å | 1.49Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C20 | 119.3° | 119.6° |
| C23 | C24 | C25 | 120.0° | 120.9° |
| C24 | C23 | H21 | 120.4° | 120.2° |
| C23 | C24 | H22 | 120.0° | 119.6° |
| C23 | C20 | C19 | 118.3° | 121.4° |
| C23 | C20 | C21 | 121.7° | 119.6° |
| C20 | C23 | H21 | 120.4° | 120.2° |
| C20 | C19 | C18 | 118.3° | 118.1° |
| C19 | C20 | C21 | 120.0° | 119.0° |
| C20 | C19 | H20 | 120.9° | 120.9° |
| C19 | C18 | C17 | 118.7° | 120.0° |
| C19 | C18 | H11 | 120.6° | 120.0° |
| C18 | C19 | H20 | 120.8° | 121.0° |
| C24 | C25 | C26 | 119.8° | 121.1° |
| C25 | C24 | H22 | 120.0° | 119.5° |
| C24 | C25 | H23 | 120.1° | 119.4° |
| C20 | C21 | C26 | 117.7° | 119.1° |
| C20 | C21 | N22 | 122.2° | 119.8° |
| C18 | C17 | N22 | 123.8° | 121.8° |
| C18 | C17 | C16 | 117.2° | 119.1° |
| C17 | C18 | H11 | 120.6° | 120.0° |
| C25 | C26 | C21 | 121.3° | 119.7° |
| C26 | C25 | H23 | 120.1° | 119.5° |
| C25 | C26 | H24 | 119.4° | 120.1° |
| C26 | C21 | N22 | 120.1° | 121.0° |
| C21 | C26 | H24 | 119.3° | 120.2° |
| C21 | N22 | C17 | 117.1° | 121.3° |
| N22 | C17 | C16 | 119.0° | 119.1° |
| C17 | C16 | C15 | 112.1° | 109.5° |
| C17 | C16 | H18 | 108.8° | 109.5° |
| C17 | C16 | H19 | 108.8° | 109.4° |
| C16 | C15 | C14 | 108.4° | 109.5° |
| C16 | C15 | H9 | 109.7° | 109.5° |
| C16 | C15 | H10 | 109.7° | 109.4° |
| C15 | C16 | H18 | 108.8° | 109.5° |
| C15 | C16 | H19 | 108.8° | 109.4° |
| C12 | C11 | N10 | 118.0° | 122.8° |
| C12 | C11 | C8 | 126.1° | 122.8° |
| C11 | C12 | H3 | 109.5° | 109.5° |
| C11 | C12 | H4 | 109.5° | 109.4° |
| C11 | C12 | H5 | 109.5° | 109.4° |
| C15 | C14 | O | 105.1° | 109.5° |
| C14 | C15 | H9 | 109.7° | 109.5° |
| C14 | C15 | H10 | 109.7° | 109.5° |
| C15 | C14 | H16 | 110.5° | 109.5° |
| C15 | C14 | H17 | 110.5° | 109.5° |
| C11 | N10 | C9 | 110.4° | 117.1° |
| N10 | C11 | C8 | 115.9° | 114.4° |
| N10 | C9 | C13 | 125.8° | 124.9° |
| N10 | C9 | S | 114.9° | 110.2° |
| C11 | C8 | C7 | 128.7° | 126.0° |
| C11 | C8 | S | 108.7° | 107.9° |
| C14 | O | C1 | 111.2° | 117.0° |
| O | C14 | H16 | 110.5° | 109.5° |
| O | C14 | H17 | 110.6° | 109.4° |
| O | C1 | N2 | 110.8° | 119.1° |
| O | C1 | N | 121.9° | 119.2° |
| C13 | C9 | S | 119.3° | 124.9° |
| C9 | C13 | H6 | 109.5° | 109.4° |
| C9 | C13 | H7 | 109.5° | 109.5° |
| C9 | C13 | H8 | 109.4° | 109.5° |
| C9 | S | C8 | 90.2° | 90.3° |
| C7 | C8 | S | 122.6° | 126.1° |
| C8 | C7 | N5 | 119.6° | 109.5° |
| C8 | C7 | H1 | 106.9° | 109.5° |
| C8 | C7 | H2 | 106.9° | 109.4° |
| C7 | N5 | C3 | 113.9° | 120.0° |
| N5 | C7 | H1 | 106.9° | 109.5° |
| N5 | C7 | H2 | 106.9° | 109.5° |
| C7 | N5 | H12 | 108.3° | 120.0° |
| C1 | N2 | C3 | 118.8° | 120.7° |
| N2 | C1 | N | 127.3° | 121.7° |
| N2 | C3 | N5 | 121.6° | 120.5° |
| N2 | C3 | C4 | 119.6° | 119.0° |
| C1 | N | C | 111.3° | 121.0° |
| N5 | C3 | C4 | 118.8° | 120.5° |
| C3 | N5 | H12 | 108.4° | 120.0° |
| C3 | C4 | C | 115.9° | 118.5° |
| C3 | C4 | C6 | 122.6° | 120.8° |
| N | C | C4 | 127.0° | 119.2° |
| N | C | CL | 114.5° | 120.4° |
| C4 | C | CL | 118.5° | 120.4° |
| C | C4 | C6 | 121.5° | 120.7° |
| C4 | C6 | H13 | 109.5° | 109.5° |
| C4 | C6 | H14 | 109.5° | 109.5° |
| C4 | C6 | H15 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.4° | 109.5° |
| H3 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H8 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.5° | 109.5° |
| H13 | C6 | H15 | 109.5° | 109.4° |
| H14 | C6 | H15 | 109.4° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C20 | H21 | 180.0° | 179.9° |
| C24 | C23 | C20 | C19 | 179.5° | 179.3° |
| C23 | C24 | C25 | H22 | 180.0° | 180.0° |
| C24 | C23 | C20 | C21 | 1.5° | 0.1° |
| C23 | C24 | C25 | C26 | 2.1° | 0.7° |
| C23 | C24 | C25 | H23 | 177.9° | 180.0° |
| C23 | C20 | C19 | C21 | 179.1° | 179.2° |
| C23 | C20 | C19 | C18 | 179.0° | 179.7° |
| C20 | C23 | C24 | C25 | 0.6° | 0.0° |
| C23 | C20 | C21 | C26 | 2.1° | 0.8° |
| C23 | C20 | C21 | N22 | 179.5° | 180.0° |
| C23 | C20 | C19 | H20 | 1.0° | 0.3° |
| C20 | C23 | C24 | H22 | 179.4° | 180.0° |
| C20 | C19 | C18 | H20 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.5° | 0.0° |
| C19 | C20 | C21 | C26 | 178.9° | 180.0° |
| C19 | C20 | C21 | N22 | 0.5° | 0.8° |
| C20 | C19 | C18 | H11 | 179.5° | 179.7° |
| C19 | C20 | C23 | H21 | 0.5° | 0.8° |
| C18 | C19 | C20 | C21 | 0.1° | 0.5° |
| C19 | C18 | C17 | H11 | 180.0° | 179.7° |
| C19 | C18 | C17 | N22 | 0.4° | 0.2° |
| C19 | C18 | C17 | C16 | 179.5° | 179.7° |
| C24 | C25 | C26 | H23 | 180.0° | 179.3° |
| C24 | C25 | C26 | C21 | 1.5° | 1.4° |
| C25 | C24 | C23 | H21 | 179.4° | 179.9° |
| C24 | C25 | C26 | H24 | 178.5° | 179.9° |
| C20 | C21 | C26 | C25 | 0.6° | 1.5° |
| C20 | C21 | C26 | N22 | 178.5° | 179.2° |
| C20 | C21 | N22 | C17 | 0.6° | 0.6° |
| C21 | C20 | C19 | H20 | 179.9° | 179.5° |
| C21 | C20 | C23 | H21 | 178.5° | 180.0° |
| C20 | C21 | C26 | H24 | 179.4° | 180.0° |
| C18 | C17 | N22 | C21 | 0.2° | 0.1° |
| C18 | C17 | N22 | C16 | 179.1° | 179.9° |
| C18 | C17 | C16 | C15 | 124.1° | 125.0° |
| C18 | C17 | C16 | H18 | 115.5° | 4.9° |
| C18 | C17 | C16 | H19 | 3.8° | 115.1° |
| C17 | C18 | C19 | H20 | 179.5° | 180.0° |
| C25 | C26 | C21 | H24 | 180.0° | 178.5° |
| C25 | C26 | C21 | N22 | 179.0° | 179.4° |
| C26 | C25 | C24 | H22 | 177.9° | 179.3° |
| C26 | C21 | N22 | C17 | 179.0° | 179.7° |
| C21 | C26 | C25 | H23 | 178.5° | 179.3° |
| C21 | N22 | C17 | C16 | 179.0° | 180.0° |
| N22 | C21 | C26 | H24 | 1.0° | 0.9° |
| N22 | C17 | C16 | C15 | 56.7° | 54.9° |
| N22 | C17 | C18 | H11 | 179.6° | 179.9° |
| N22 | C17 | C16 | H18 | 63.7° | 175.0° |
| N22 | C17 | C16 | H19 | 177.0° | 65.0° |
| C17 | C16 | C15 | H18 | 120.4° | 120.1° |
| C17 | C16 | C15 | H19 | 120.4° | 120.0° |
| C17 | C16 | C15 | C14 | 152.0° | 180.0° |
| C17 | C16 | C15 | H9 | 88.2° | 59.9° |
| C17 | C16 | C15 | H10 | 32.2° | 60.0° |
| C16 | C17 | C18 | H11 | 0.5° | 0.0° |
| C17 | C16 | H18 | H19 | 118.9° | 120.0° |
| C16 | C15 | C14 | H9 | 119.8° | 120.1° |
| C16 | C15 | C14 | H10 | 119.8° | 120.0° |
| C16 | C15 | C14 | O | 132.2° | 180.0° |
| C16 | C15 | H9 | H10 | 120.5° | 120.0° |
| C16 | C15 | C14 | H16 | 108.5° | 60.0° |
| C16 | C15 | C14 | H17 | 12.8° | 60.0° |
| C15 | C16 | H18 | H19 | 118.8° | 120.0° |
| C12 | C11 | N10 | C8 | 179.1° | 179.9° |
| C12 | C11 | N10 | C9 | 179.2° | 179.6° |
| C12 | C11 | C8 | C7 | 0.5° | 0.0° |
| C12 | C11 | C8 | S | 179.3° | 179.8° |
| C11 | C12 | H3 | H4 | 120.0° | 120.0° |
| C11 | C12 | H3 | H5 | 120.0° | 120.0° |
| C11 | C12 | H4 | H5 | 120.0° | 120.0° |
| C15 | C14 | O | H16 | 119.3° | 120.0° |
| C15 | C14 | O | H17 | 119.3° | 120.0° |
| C15 | C14 | O | C1 | 172.1° | 180.0° |
| C14 | C15 | H9 | H10 | 120.5° | 120.0° |
| C15 | C14 | H16 | H17 | 122.0° | 120.0° |
| C14 | C15 | C16 | H18 | 31.6° | 60.0° |
| C14 | C15 | C16 | H19 | 87.6° | 60.0° |
| C11 | N10 | C9 | C13 | 179.5° | 179.8° |
| C11 | N10 | C9 | S | 0.2° | 0.4° |
| N10 | C11 | C8 | C7 | 178.5° | 180.0° |
| N10 | C11 | C8 | S | 0.3° | 0.3° |
| N10 | C11 | C12 | H3 | 0.0° | 90.0° |
| N10 | C11 | C12 | H4 | 120.0° | 30.0° |
| N10 | C11 | C12 | H5 | 120.0° | 150.0° |
| C9 | N10 | C11 | C8 | 0.1° | 0.5° |
| N10 | C9 | C13 | S | 179.3° | 179.7° |
| N10 | C9 | S | C8 | 0.3° | 0.2° |
| N10 | C9 | C13 | H6 | 0.0° | 90.3° |
| N10 | C9 | C13 | H7 | 120.0° | 29.7° |
| N10 | C9 | C13 | H8 | 120.0° | 149.7° |
| C11 | C8 | S | C9 | 0.4° | 0.0° |
| C11 | C8 | C7 | S | 178.7° | 179.7° |
| C11 | C8 | C7 | N5 | 166.9° | 90.0° |
| C11 | C8 | C7 | H1 | 71.7° | 30.0° |
| C11 | C8 | C7 | H2 | 45.5° | 150.0° |
| C8 | C11 | C12 | H3 | 179.0° | 90.0° |
| C8 | C11 | C12 | H4 | 61.0° | 150.1° |
| C8 | C11 | C12 | H5 | 59.0° | 30.0° |
| C14 | O | C1 | N2 | 174.7° | 180.0° |
| C14 | O | C1 | N | 5.1° | 0.1° |
| O | C14 | C15 | H9 | 12.4° | 60.0° |
| O | C14 | C15 | H10 | 108.0° | 60.0° |
| O | C14 | H16 | H17 | 122.0° | 119.9° |
| O | C1 | N2 | N | 179.7° | 180.0° |
| O | C1 | N2 | C3 | 179.8° | 180.0° |
| O | C1 | N | C | 178.9° | 180.0° |
| C1 | O | C14 | H16 | 52.8° | 60.0° |
| C1 | O | C14 | H17 | 68.5° | 60.0° |
| C13 | C9 | S | C8 | 179.7° | 180.0° |
| C9 | C13 | H6 | H7 | 120.0° | 120.0° |
| C9 | C13 | H6 | H8 | 120.0° | 120.0° |
| C9 | C13 | H7 | H8 | 120.0° | 120.0° |
| C9 | S | C8 | C7 | 178.5° | 179.8° |
| S | C9 | C13 | H6 | 179.3° | 90.0° |
| S | C9 | C13 | H7 | 60.7° | 150.0° |
| S | C9 | C13 | H8 | 59.3° | 30.0° |
| C8 | C7 | N5 | H1 | 121.4° | 120.0° |
| C8 | C7 | N5 | H2 | 121.5° | 119.9° |
| C8 | C7 | N5 | C3 | 79.4° | 180.0° |
| C8 | C7 | H1 | H2 | 115.4° | 119.9° |
| C8 | C7 | N5 | H12 | 160.0° | 0.0° |
| S | C8 | C7 | N5 | 14.4° | 89.7° |
| S | C8 | C7 | H1 | 107.0° | 150.2° |
| S | C8 | C7 | H2 | 135.9° | 30.3° |
| C7 | N5 | C3 | N2 | 6.8° | 0.3° |
| C7 | N5 | C3 | H12 | 120.7° | 180.0° |
| C7 | N5 | C3 | C4 | 172.6° | 180.0° |
| N5 | C7 | H1 | H2 | 115.4° | 120.0° |
| C1 | N2 | C3 | N5 | 178.2° | 179.7° |
| C1 | N2 | C3 | C4 | 1.2° | 0.0° |
| N2 | C1 | N | C | 0.8° | 0.1° |
| C3 | N2 | C1 | N | 0.5° | 0.0° |
| N2 | C3 | N5 | C4 | 179.4° | 179.6° |
| N2 | C3 | C4 | C | 0.6° | 0.1° |
| N2 | C3 | C4 | C6 | 179.7° | 180.0° |
| N2 | C3 | N5 | H12 | 113.9° | 179.7° |
| C1 | N | C | C4 | 1.6° | 0.1° |
| C1 | N | C | CL | 179.6° | 180.0° |
| N5 | C3 | C4 | C | 178.9° | 179.7° |
| N5 | C3 | C4 | C6 | 0.8° | 0.3° |
| C3 | N5 | C7 | H1 | 42.1° | 60.0° |
| C3 | N5 | C7 | H2 | 159.2° | 60.0° |
| C3 | C4 | C | N | 0.9° | 0.1° |
| C3 | C4 | C | C6 | 179.7° | 180.0° |
| C3 | C4 | C | CL | 178.9° | 180.0° |
| C4 | C3 | N5 | H12 | 66.7° | 0.1° |
| C3 | C4 | C6 | H13 | 89.9° | 89.9° |
| C3 | C4 | C6 | H14 | 150.2° | 150.1° |
| C3 | C4 | C6 | H15 | 30.2° | 30.0° |
| N | C | C4 | CL | 178.0° | 179.9° |
| N | C | C4 | C6 | 178.8° | 179.9° |
| C | C4 | C6 | H13 | 89.8° | 90.0° |
| C | C4 | C6 | H14 | 30.2° | 30.0° |
| C | C4 | C6 | H15 | 150.2° | 150.0° |
| CL | C | C4 | C6 | 0.7° | 0.0° |
| C4 | C6 | H13 | H14 | 120.0° | 120.0° |
| C4 | C6 | H13 | H15 | 120.0° | 120.0° |
| C4 | C6 | H14 | H15 | 120.0° | 120.0° |
| H1 | C7 | N5 | H12 | 78.6° | 120.0° |
| H2 | C7 | N5 | H12 | 38.5° | 120.0° |
| H3 | C12 | H4 | H5 | 120.0° | 120.0° |
| H6 | C13 | H7 | H8 | 120.0° | 120.1° |
| H9 | C15 | C14 | H16 | 131.7° | 60.0° |
| H9 | C15 | C14 | H17 | 107.0° | 179.9° |
| H9 | C15 | C16 | H18 | 151.4° | NaN° |
| H9 | C15 | C16 | H19 | 32.2° | 60.0° |
| H10 | C15 | C14 | H16 | 11.3° | 180.0° |
| H10 | C15 | C14 | H17 | 132.7° | 60.0° |
| H10 | C15 | C16 | H18 | 88.2° | 60.0° |
| H10 | C15 | C16 | H19 | 152.5° | NaN° |
| H11 | C18 | C19 | H20 | 0.5° | 0.3° |
| H13 | C6 | H14 | H15 | 120.0° | 120.0° |
| H21 | C23 | C24 | H22 | 0.6° | 0.1° |
| H22 | C24 | C25 | H23 | 2.1° | 0.0° |
| H23 | C25 | C26 | H24 | 1.5° | 0.8° |
