XZ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O36 | C35 | doub | 1.21Å | 1.23Å | |
| C38 | O37 | sing | 1.45Å | 1.44Å | |
| O37 | C35 | sing | 1.34Å | 1.37Å | |
| C35 | C34 | sing | 1.51Å | 1.54Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| O12 | C11 | doub | 1.22Å | 1.23Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C34 | N32 | sing | 1.47Å | 1.49Å | |
| N32 | C18 | sing | 1.37Å | 1.34Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | N10 | sing | 1.46Å | 1.46Å | |
| C2 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.33Å | |
| C11 | C13 | sing | 1.47Å | 1.47Å | |
| C5 | F9 | sing | 1.35Å | 1.33Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | doub | 1.40Å | 1.38Å | |
| C18 | C17 | sing | 1.47Å | 1.44Å | |
| C13 | C14 | sing | 1.42Å | 1.43Å | |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | F8 | sing | 1.35Å | 1.26Å | |
| C26 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.37Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | O19 | doub | 1.22Å | 1.23Å | |
| C14 | N20 | sing | 1.34Å | 1.38Å | |
| C16 | N20 | sing | 1.38Å | 1.39Å | |
| C16 | N23 | doub | 1.33Å | 1.35Å | Aromatic |
| N20 | O21 | sing | 1.42Å | 1.40Å | |
| C24 | N23 | sing | 1.32Å | 1.34Å | Aromatic |
| C24 | O27 | sing | 1.35Å | 1.35Å | |
| C28 | O27 | sing | 1.43Å | 1.43Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| O21 | H7 | sing | 0.97Å | 0.95Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| N32 | H13 | sing | 0.97Å | 1.00Å | |
| C34 | H14 | sing | 1.09Å | 1.10Å | |
| C34 | H15 | sing | 1.09Å | 1.10Å | |
| C38 | H16 | sing | 1.09Å | 1.10Å | |
| C38 | H17 | sing | 1.09Å | 1.10Å | |
| C38 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O36 | C35 | O37 | 124.3° | 120.0° |
| O36 | C35 | C34 | 120.8° | 120.1° |
| C38 | O37 | C35 | 111.9° | 117.0° |
| O37 | C38 | H16 | 109.5° | 109.4° |
| O37 | C38 | H17 | 109.5° | 109.5° |
| O37 | C38 | H18 | 109.5° | 109.4° |
| O37 | C35 | C34 | 114.9° | 120.0° |
| C35 | C34 | N32 | 114.2° | 109.4° |
| C35 | C34 | H14 | 108.3° | 109.5° |
| C35 | C34 | H15 | 108.3° | 109.5° |
| C4 | C3 | C2 | 118.8° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | H2 | 119.8° | 119.9° |
| C4 | C3 | H3 | 120.6° | 120.0° |
| C3 | C2 | C1 | 120.2° | 120.0° |
| C3 | C2 | C7 | 119.5° | 120.0° |
| C2 | C3 | H3 | 120.6° | 120.0° |
| O12 | C11 | N10 | 123.5° | 120.0° |
| O12 | C11 | C13 | 121.5° | 120.0° |
| C4 | C5 | F9 | 118.8° | 120.0° |
| C4 | C5 | C6 | 122.5° | 119.9° |
| C5 | C4 | H2 | 119.9° | 120.0° |
| C34 | N32 | C18 | 118.6° | 120.0° |
| C34 | N32 | H13 | 107.1° | 120.0° |
| N32 | C34 | H14 | 108.2° | 109.4° |
| N32 | C34 | H15 | 108.3° | 109.4° |
| N32 | C18 | C13 | 119.8° | 121.0° |
| N32 | C18 | C17 | 119.6° | 121.0° |
| C18 | N32 | H13 | 107.2° | 120.0° |
| C2 | C1 | N10 | 112.9° | 109.5° |
| C1 | C2 | C7 | 120.3° | 120.0° |
| C2 | C1 | H4 | 108.6° | 109.4° |
| C2 | C1 | H5 | 108.6° | 109.5° |
| C1 | N10 | C11 | 118.7° | 120.0° |
| N10 | C1 | H4 | 108.6° | 109.5° |
| N10 | C1 | H5 | 108.6° | 109.5° |
| C1 | N10 | H6 | 120.6° | 120.0° |
| C2 | C7 | C6 | 123.7° | 120.0° |
| C2 | C7 | F8 | 118.4° | 120.0° |
| N10 | C11 | C13 | 114.9° | 120.0° |
| C11 | N10 | H6 | 120.7° | 120.0° |
| C11 | C13 | C18 | 122.7° | 120.4° |
| C11 | C13 | C14 | 118.6° | 120.3° |
| F9 | C5 | C6 | 118.8° | 120.1° |
| C5 | C6 | C7 | 115.1° | 120.0° |
| C5 | C6 | H1 | 122.4° | 120.0° |
| C13 | C18 | C17 | 120.5° | 118.0° |
| C18 | C13 | C14 | 118.7° | 119.4° |
| C18 | C17 | C26 | 121.7° | 121.1° |
| C18 | C17 | C16 | 119.7° | 119.3° |
| C13 | C14 | O19 | 122.8° | 119.1° |
| C13 | C14 | N20 | 119.9° | 121.7° |
| C6 | C7 | F8 | 117.9° | 120.0° |
| C7 | C6 | H1 | 122.4° | 120.0° |
| C17 | C26 | C25 | 119.2° | 118.2° |
| C26 | C17 | C16 | 118.6° | 119.6° |
| C17 | C26 | H12 | 120.4° | 120.9° |
| C26 | C25 | C24 | 119.4° | 119.5° |
| C26 | C25 | H11 | 120.3° | 120.2° |
| C25 | C26 | H12 | 120.4° | 120.9° |
| C17 | C16 | N20 | 119.1° | 119.8° |
| C17 | C16 | N23 | 121.9° | 119.7° |
| C25 | C24 | N23 | 121.6° | 121.4° |
| C25 | C24 | O27 | 116.5° | 119.2° |
| C24 | C25 | H11 | 120.3° | 120.2° |
| O19 | C14 | N20 | 117.4° | 119.2° |
| C14 | N20 | C16 | 122.1° | 121.8° |
| C14 | N20 | O21 | 117.2° | 119.1° |
| N20 | C16 | N23 | 119.0° | 120.4° |
| C16 | N20 | O21 | 120.7° | 119.1° |
| C16 | N23 | C24 | 119.4° | 121.5° |
| N20 | O21 | H7 | 109.5° | 114.0° |
| N23 | C24 | O27 | 121.9° | 119.3° |
| C24 | O27 | C28 | 117.7° | 116.9° |
| O27 | C28 | H8 | 109.5° | 109.5° |
| O27 | C28 | H9 | 109.4° | 109.5° |
| O27 | C28 | H10 | 109.4° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H8 | C28 | H9 | 109.5° | 109.5° |
| H8 | C28 | H10 | 109.5° | 109.5° |
| H9 | C28 | H10 | 109.5° | 109.5° |
| H14 | C34 | H15 | 109.5° | 109.5° |
| H16 | C38 | H17 | 109.4° | 109.5° |
| H16 | C38 | H18 | 109.5° | 109.5° |
| H17 | C38 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O36 | C35 | O37 | C38 | 52.3° | 0.1° |
| O36 | C35 | O37 | C34 | 177.9° | 179.9° |
| O36 | C35 | C34 | N32 | 90.6° | 0.0° |
| O36 | C35 | C34 | H14 | 148.7° | 120.0° |
| O36 | C35 | C34 | H15 | 30.1° | 119.9° |
| C38 | O37 | C35 | C34 | 125.5° | 180.0° |
| O37 | C38 | H16 | H17 | 120.0° | 120.0° |
| O37 | C38 | H16 | H18 | 120.0° | 120.0° |
| O37 | C38 | H17 | H18 | 120.0° | 120.0° |
| O37 | C35 | C34 | N32 | 91.4° | 180.0° |
| O37 | C35 | C34 | H14 | 29.2° | 60.1° |
| O37 | C35 | C34 | H15 | 147.8° | 60.0° |
| C35 | O37 | C38 | H16 | 180.0° | 60.0° |
| C35 | O37 | C38 | H17 | 60.0° | 60.0° |
| C35 | O37 | C38 | H18 | 60.0° | 180.0° |
| C35 | C34 | N32 | H14 | 120.7° | 120.0° |
| C35 | C34 | N32 | H15 | 120.7° | 120.0° |
| C35 | C34 | N32 | C18 | 158.2° | 174.4° |
| C35 | C34 | N32 | H13 | 80.5° | 5.6° |
| C35 | C34 | H14 | H15 | 117.8° | 120.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 179.4° | 180.0° |
| C4 | C3 | C2 | C7 | 1.0° | 0.5° |
| C3 | C4 | C5 | F9 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C2 | C3 | C4 | C5 | 0.6° | 0.3° |
| C3 | C2 | C1 | C7 | 178.4° | 179.5° |
| C3 | C2 | C1 | N10 | 129.2° | 105.0° |
| C3 | C2 | C7 | C6 | 0.7° | 0.5° |
| C3 | C2 | C7 | F8 | 179.4° | 179.8° |
| C2 | C3 | C4 | H2 | 179.4° | 179.7° |
| C3 | C2 | C1 | H4 | 8.7° | 135.0° |
| C3 | C2 | C1 | H5 | 110.3° | 15.0° |
| O12 | C11 | N10 | C1 | 1.5° | 5.2° |
| O12 | C11 | N10 | C13 | 176.3° | 179.9° |
| O12 | C11 | C13 | C18 | 8.5° | 94.5° |
| O12 | C11 | C13 | C14 | 173.5° | 85.7° |
| O12 | C11 | N10 | H6 | 178.5° | 174.9° |
| C4 | C5 | F9 | C6 | 179.5° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C4 | C5 | C6 | H1 | 179.4° | 180.0° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C34 | N32 | C18 | H13 | 121.3° | 180.0° |
| C34 | N32 | C18 | C13 | 101.3° | 6.5° |
| C34 | N32 | C18 | C17 | 75.4° | 173.2° |
| N32 | C34 | H14 | H15 | 117.8° | 120.0° |
| N32 | C18 | C13 | C11 | 3.7° | 0.0° |
| N32 | C18 | C13 | C17 | 176.7° | 179.7° |
| N32 | C18 | C13 | C14 | 178.3° | 179.8° |
| N32 | C18 | C17 | C26 | 3.2° | 0.1° |
| N32 | C18 | C17 | C16 | 177.8° | 179.7° |
| C18 | N32 | C34 | H14 | 37.5° | 65.6° |
| C18 | N32 | C34 | H15 | 81.1° | 54.4° |
| C2 | C1 | N10 | H4 | 120.5° | 120.0° |
| C2 | C1 | N10 | H5 | 120.5° | 120.0° |
| C2 | C1 | N10 | C11 | 96.8° | 180.0° |
| C1 | C2 | C7 | C6 | 179.0° | 180.0° |
| C1 | C2 | C7 | F8 | 1.0° | 0.3° |
| C1 | C2 | C3 | H3 | 0.6° | 0.3° |
| C2 | C1 | H4 | H5 | 118.4° | 120.0° |
| C2 | C1 | N10 | H6 | 83.3° | 0.0° |
| N10 | C1 | C2 | C7 | 52.4° | 75.5° |
| C1 | N10 | C11 | H6 | 180.0° | 180.0° |
| C1 | N10 | C11 | C13 | 177.8° | 174.9° |
| N10 | C1 | H4 | H5 | 118.4° | 120.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.2° |
| C2 | C7 | C6 | F8 | 180.0° | 179.7° |
| C2 | C7 | C6 | H1 | 179.9° | 179.8° |
| C7 | C2 | C3 | H3 | 179.0° | 179.8° |
| C7 | C2 | C1 | H4 | 173.0° | 44.5° |
| C7 | C2 | C1 | H5 | 68.1° | 164.5° |
| N10 | C11 | C13 | C18 | 167.9° | 85.4° |
| N10 | C11 | C13 | C14 | 10.1° | 94.4° |
| C11 | N10 | C1 | H4 | 23.7° | 60.1° |
| C11 | N10 | C1 | H5 | 142.7° | 60.0° |
| C11 | C13 | C18 | C14 | 178.0° | 179.8° |
| C11 | C13 | C18 | C17 | 179.6° | 179.7° |
| C11 | C13 | C14 | O19 | 1.0° | 0.1° |
| C11 | C13 | C14 | N20 | 179.6° | 180.0° |
| C13 | C11 | N10 | H6 | 2.2° | 5.1° |
| F9 | C5 | C6 | C7 | 179.9° | 179.9° |
| F9 | C5 | C6 | H1 | 0.1° | 0.0° |
| F9 | C5 | C4 | H2 | 0.2° | 0.1° |
| C5 | C6 | C7 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | F8 | 179.8° | 180.0° |
| C6 | C5 | C4 | H2 | 179.8° | 180.0° |
| C13 | C18 | C17 | C26 | 179.8° | 179.8° |
| C13 | C18 | C17 | C16 | 1.2° | 0.6° |
| C18 | C13 | C14 | O19 | 179.1° | 179.7° |
| C18 | C13 | C14 | N20 | 1.4° | 0.2° |
| C13 | C18 | N32 | H13 | 137.4° | 173.5° |
| C17 | C18 | C13 | C14 | 1.6° | 0.5° |
| C18 | C17 | C26 | C16 | 179.0° | 179.6° |
| C18 | C17 | C26 | C25 | 179.5° | 179.6° |
| C18 | C17 | C16 | N20 | 0.5° | 0.4° |
| C18 | C17 | C16 | N23 | 179.4° | 179.7° |
| C18 | C17 | C26 | H12 | 0.5° | 0.4° |
| C17 | C18 | N32 | H13 | 45.9° | 6.8° |
| C13 | C14 | O19 | N20 | 179.4° | 179.9° |
| C13 | C14 | N20 | C16 | 0.8° | 0.0° |
| C13 | C14 | N20 | O21 | 179.5° | 179.9° |
| F8 | C7 | C6 | H1 | 0.1° | 0.0° |
| C17 | C26 | C25 | H12 | 180.0° | 180.0° |
| C17 | C26 | C25 | C24 | 0.6° | 0.0° |
| C26 | C17 | C16 | N20 | 179.5° | 180.0° |
| C26 | C17 | C16 | N23 | 0.3° | 0.1° |
| C17 | C26 | C25 | H11 | 179.4° | 179.9° |
| C25 | C26 | C17 | C16 | 0.5° | 0.1° |
| C26 | C25 | C24 | H11 | 180.0° | 179.9° |
| C26 | C25 | C24 | N23 | 0.6° | 0.1° |
| C26 | C25 | C24 | O27 | 179.6° | 180.0° |
| C17 | C16 | N20 | C14 | 0.3° | 0.0° |
| C17 | C16 | N20 | N23 | 179.8° | 180.0° |
| C17 | C16 | N20 | O21 | 180.0° | 180.0° |
| C17 | C16 | N23 | C24 | 0.3° | 0.0° |
| C16 | C17 | C26 | H12 | 179.5° | 179.9° |
| C25 | C24 | N23 | C16 | 0.4° | 0.1° |
| C25 | C24 | N23 | O27 | 179.8° | 179.9° |
| C25 | C24 | O27 | C28 | 32.7° | 180.0° |
| C24 | C25 | C26 | H12 | 179.4° | 180.0° |
| O19 | C14 | N20 | C16 | 179.7° | 180.0° |
| O19 | C14 | N20 | O21 | 0.0° | 0.0° |
| C14 | N20 | C16 | O21 | 179.7° | 180.0° |
| C14 | N20 | C16 | N23 | 179.5° | 180.0° |
| C14 | N20 | O21 | H7 | 0.0° | 0.0° |
| N20 | C16 | N23 | C24 | 179.6° | 180.0° |
| C16 | N20 | O21 | H7 | 179.7° | 180.0° |
| N23 | C16 | N20 | O21 | 0.2° | 0.0° |
| C16 | N23 | C24 | O27 | 179.8° | 180.0° |
| N23 | C24 | O27 | C28 | 147.5° | 0.0° |
| N23 | C24 | C25 | H11 | 179.4° | 180.0° |
| C24 | O27 | C28 | H8 | 180.0° | 60.0° |
| C24 | O27 | C28 | H9 | 60.0° | 60.1° |
| C24 | O27 | C28 | H10 | 60.0° | 180.0° |
| O27 | C24 | C25 | H11 | 0.4° | 0.1° |
| O27 | C28 | H8 | H9 | 120.0° | 120.0° |
| O27 | C28 | H8 | H10 | 120.0° | 120.0° |
| O27 | C28 | H9 | H10 | 120.0° | 119.9° |
| H2 | C4 | C3 | H3 | 0.6° | 0.1° |
| H4 | C1 | N10 | H6 | 156.2° | 120.0° |
| H5 | C1 | N10 | H6 | 37.3° | 120.0° |
| H8 | C28 | H9 | H10 | 120.0° | 120.0° |
| H11 | C25 | C26 | H12 | 0.6° | 0.1° |
| H13 | N32 | C34 | H14 | 158.8° | 114.4° |
| H13 | N32 | C34 | H15 | 40.2° | 125.6° |
| H16 | C38 | H17 | H18 | 120.0° | 120.1° |
