X9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C25 | sing | 1.36Å | 1.37Å | |
| N3 | C | sing | 1.34Å | 1.40Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C25 | C5 | doub | 1.36Å | 1.36Å | |
| C | C1 | sing | 1.41Å | 1.42Å | |
| C24 | C23 | doub | 1.37Å | 1.38Å | Aromatic |
| C24 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C5 | C2 | sing | 1.47Å | 1.45Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | N | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| O1 | C10 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| N | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.50Å | |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | N1 | sing | 1.35Å | 1.35Å | |
| C3 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | C22 | sing | 1.40Å | 1.38Å | |
| N1 | C11 | sing | 1.40Å | 1.42Å | |
| C22 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.48Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | N3 | C25 | 119.9° | 118.8° |
| C26 | N3 | C | 117.0° | 118.9° |
| N3 | C26 | H20 | 109.5° | 109.5° |
| N3 | C26 | H21 | 109.5° | 109.5° |
| N3 | C26 | H22 | 109.5° | 109.5° |
| C25 | N3 | C | 123.1° | 122.3° |
| N3 | C25 | C5 | 123.3° | 121.0° |
| N3 | C25 | H19 | 118.3° | 119.5° |
| N3 | C | O | 120.1° | 119.7° |
| N3 | C | C1 | 114.7° | 120.6° |
| O | C | C1 | 125.2° | 119.7° |
| C25 | C5 | C6 | 119.7° | 120.7° |
| C25 | C5 | C2 | 116.8° | 118.6° |
| C5 | C25 | H19 | 118.3° | 119.5° |
| C | C1 | C2 | 122.9° | 118.9° |
| C | C1 | N | 130.1° | 134.1° |
| C23 | C24 | C6 | 120.8° | 120.0° |
| C24 | C23 | C9 | 120.8° | 120.0° |
| C24 | C23 | H12 | 119.6° | 120.0° |
| C23 | C24 | H18 | 119.6° | 120.0° |
| C24 | C6 | C5 | 120.1° | 120.0° |
| C24 | C6 | C7 | 118.5° | 120.1° |
| C6 | C24 | H18 | 119.6° | 120.0° |
| C23 | C9 | C10 | 117.9° | 120.0° |
| C23 | C9 | C8 | 118.5° | 120.0° |
| C9 | C23 | H12 | 119.6° | 120.0° |
| C6 | C5 | C2 | 123.5° | 120.7° |
| C5 | C6 | C7 | 121.3° | 119.9° |
| C5 | C2 | C1 | 119.2° | 118.6° |
| C5 | C2 | C3 | 133.7° | 134.5° |
| C2 | C1 | N | 107.0° | 107.0° |
| C1 | C2 | C3 | 107.1° | 106.9° |
| C1 | N | C4 | 109.6° | 108.9° |
| C1 | N | H15 | 125.2° | 125.6° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C6 | C7 | H14 | 119.7° | 120.0° |
| O1 | C10 | C9 | 121.0° | 120.0° |
| O1 | C10 | N1 | 122.7° | 120.0° |
| C2 | C3 | C4 | 107.1° | 107.7° |
| C2 | C3 | H17 | 126.4° | 126.2° |
| N | C4 | C3 | 109.1° | 109.4° |
| C4 | N | H15 | 125.2° | 125.6° |
| N | C4 | H16 | 125.4° | 125.3° |
| C10 | C9 | C8 | 123.5° | 120.0° |
| C9 | C10 | N1 | 116.0° | 120.0° |
| C9 | C8 | C7 | 120.8° | 120.0° |
| C9 | C8 | H13 | 119.6° | 120.0° |
| C10 | N1 | C11 | 125.8° | 120.0° |
| C10 | N1 | H10 | 117.1° | 120.0° |
| C3 | C4 | H16 | 125.4° | 125.3° |
| C4 | C3 | H17 | 126.5° | 126.1° |
| C7 | C8 | H13 | 119.6° | 120.0° |
| C8 | C7 | H14 | 119.7° | 120.0° |
| N2 | C22 | C11 | 121.5° | 120.0° |
| N2 | C22 | C21 | 120.7° | 120.0° |
| C22 | N2 | H7 | 109.5° | 120.0° |
| C22 | N2 | H8 | 109.4° | 120.0° |
| N1 | C11 | C22 | 120.5° | 120.1° |
| N1 | C11 | C12 | 118.3° | 120.0° |
| C11 | N1 | H10 | 117.1° | 119.9° |
| C11 | C22 | C21 | 117.8° | 120.0° |
| C22 | C11 | C12 | 121.1° | 119.9° |
| C22 | C21 | C20 | 121.2° | 120.2° |
| C22 | C21 | H2 | 119.4° | 120.0° |
| C11 | C12 | C13 | 120.3° | 119.9° |
| C11 | C12 | H11 | 119.8° | 120.1° |
| C21 | C20 | C13 | 121.0° | 120.0° |
| C20 | C21 | H2 | 119.4° | 119.9° |
| C21 | C20 | H3 | 119.5° | 120.0° |
| C12 | C13 | C20 | 118.6° | 119.9° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C13 | C12 | H11 | 119.9° | 120.0° |
| C20 | C13 | C14 | 121.4° | 120.0° |
| C13 | C20 | H3 | 119.5° | 119.9° |
| C13 | C14 | C15 | 120.5° | 120.2° |
| C13 | C14 | C19 | 121.2° | 120.1° |
| C15 | C14 | C19 | 118.2° | 119.7° |
| C14 | C15 | C16 | 120.7° | 119.9° |
| C14 | C15 | H9 | 119.6° | 120.0° |
| C14 | C19 | C18 | 120.7° | 119.9° |
| C14 | C19 | H4 | 119.7° | 120.0° |
| C15 | C16 | C17 | 120.4° | 120.1° |
| C15 | C16 | H1 | 119.8° | 120.0° |
| C16 | C15 | H9 | 119.7° | 120.1° |
| C19 | C18 | C17 | 120.3° | 120.2° |
| C18 | C19 | H4 | 119.7° | 120.1° |
| C19 | C18 | H5 | 119.8° | 119.9° |
| C16 | C17 | C18 | 119.7° | 120.2° |
| C17 | C16 | H1 | 119.8° | 119.9° |
| C16 | C17 | H6 | 120.2° | 119.9° |
| C17 | C18 | H5 | 119.9° | 119.9° |
| C18 | C17 | H6 | 120.2° | 119.9° |
| H7 | N2 | H8 | 109.5° | 120.0° |
| H20 | C26 | H21 | 109.5° | 109.4° |
| H20 | C26 | H22 | 109.5° | 109.4° |
| H21 | C26 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | N3 | C25 | C | 178.8° | 179.2° |
| C26 | N3 | C | O | 0.1° | 0.3° |
| C26 | N3 | C25 | C5 | 179.5° | 180.0° |
| C26 | N3 | C | C1 | 179.9° | 179.7° |
| C26 | N3 | C25 | H19 | 0.5° | 0.5° |
| N3 | C26 | H20 | H21 | 120.0° | 120.0° |
| N3 | C26 | H20 | H22 | 120.0° | 120.0° |
| N3 | C26 | H21 | H22 | 120.0° | 120.0° |
| C25 | N3 | C | O | 178.9° | 179.4° |
| N3 | C25 | C5 | H19 | 180.0° | 179.6° |
| C25 | N3 | C | C1 | 1.1° | 0.5° |
| N3 | C25 | C5 | C6 | 178.9° | 179.4° |
| N3 | C25 | C5 | C2 | 0.6° | 0.5° |
| C25 | N3 | C26 | H20 | 180.0° | 90.0° |
| C25 | N3 | C26 | H21 | 60.0° | 150.0° |
| C25 | N3 | C26 | H22 | 60.0° | 30.0° |
| N3 | C | O | C1 | 180.0° | 180.0° |
| C | N3 | C25 | C5 | 0.7° | 0.8° |
| N3 | C | C1 | C2 | 0.2° | 0.0° |
| N3 | C | C1 | N | 179.8° | 179.7° |
| C | N3 | C25 | H19 | 179.3° | 179.6° |
| C | N3 | C26 | H20 | 1.1° | 90.8° |
| C | N3 | C26 | H21 | 118.9° | 29.2° |
| C | N3 | C26 | H22 | 121.1° | 149.2° |
| O | C | C1 | C2 | 179.8° | 180.0° |
| O | C | C1 | N | 0.2° | 0.3° |
| C25 | C5 | C6 | C24 | 34.1° | 114.7° |
| C25 | C5 | C6 | C2 | 179.5° | 179.9° |
| C25 | C5 | C2 | C1 | 1.4° | 0.0° |
| C25 | C5 | C6 | C7 | 142.7° | 65.1° |
| C25 | C5 | C2 | C3 | 179.3° | 180.0° |
| C | C1 | C2 | C5 | 1.0° | 0.2° |
| C | C1 | C2 | N | 179.7° | 179.8° |
| C | C1 | C2 | C3 | 179.4° | 179.7° |
| C | C1 | N | C4 | 179.3° | 179.7° |
| C | C1 | N | H15 | 0.7° | 0.3° |
| C23 | C24 | C6 | H18 | 180.0° | 179.5° |
| C24 | C23 | C9 | H12 | 180.0° | 179.7° |
| C23 | C24 | C6 | C5 | 176.5° | 179.7° |
| C23 | C24 | C6 | C7 | 0.4° | 0.5° |
| C24 | C23 | C9 | C10 | 178.1° | 179.8° |
| C24 | C23 | C9 | C8 | 0.2° | 0.3° |
| C6 | C24 | C23 | C9 | 0.1° | 0.5° |
| C24 | C6 | C5 | C7 | 176.8° | 179.8° |
| C24 | C6 | C5 | C2 | 146.4° | 65.2° |
| C24 | C6 | C7 | C8 | 0.4° | 0.2° |
| C6 | C24 | C23 | H12 | 179.9° | 179.8° |
| C24 | C6 | C7 | H14 | 179.6° | 179.8° |
| C23 | C9 | C10 | O1 | 13.0° | 0.1° |
| C23 | C9 | C10 | C8 | 178.2° | 179.9° |
| C23 | C9 | C10 | N1 | 173.0° | 180.0° |
| C23 | C9 | C8 | C7 | 0.2° | 0.1° |
| C23 | C9 | C8 | H13 | 179.8° | 179.9° |
| C9 | C23 | C24 | H18 | 179.9° | 180.0° |
| C6 | C5 | C2 | C1 | 178.1° | 179.9° |
| C6 | C5 | C2 | C3 | 0.2° | 0.0° |
| C5 | C6 | C7 | C8 | 176.5° | 180.0° |
| C5 | C6 | C7 | H14 | 3.5° | 0.0° |
| C5 | C6 | C24 | H18 | 3.4° | 0.2° |
| C6 | C5 | C25 | H19 | 1.1° | 0.1° |
| C5 | C2 | C1 | C3 | 178.4° | 180.0° |
| C5 | C2 | C1 | N | 178.7° | 180.0° |
| C2 | C5 | C6 | C7 | 36.7° | 115.0° |
| C5 | C2 | C3 | C4 | 178.2° | 180.0° |
| C5 | C2 | C3 | H17 | 1.8° | 0.1° |
| C2 | C5 | C25 | H19 | 179.4° | 179.9° |
| C2 | C1 | N | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | N | H15 | 179.7° | 180.0° |
| C1 | C2 | C3 | H17 | 179.9° | 180.0° |
| N | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | N | C4 | H15 | 180.0° | 180.0° |
| C1 | N | C4 | C3 | 0.2° | 0.0° |
| C1 | N | C4 | H16 | 179.8° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H14 | 180.0° | 180.0° |
| C6 | C7 | C8 | H13 | 179.9° | 180.0° |
| C7 | C6 | C24 | H18 | 179.6° | 180.0° |
| O1 | C10 | C9 | N1 | 174.1° | 180.0° |
| O1 | C10 | C9 | C8 | 165.2° | 180.0° |
| O1 | C10 | N1 | C11 | 6.5° | 4.5° |
| O1 | C10 | N1 | H10 | 173.5° | 175.5° |
| C2 | C3 | C4 | N | 0.1° | 0.1° |
| C2 | C3 | C4 | H17 | 180.0° | 179.9° |
| C2 | C3 | C4 | H16 | 179.9° | 180.0° |
| N | C4 | C3 | H16 | 180.0° | 179.9° |
| N | C4 | C3 | H17 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 178.0° | 180.0° |
| C9 | C10 | N1 | C11 | 167.4° | 175.5° |
| C9 | C10 | N1 | H10 | 12.5° | 4.6° |
| C10 | C9 | C23 | H12 | 1.9° | 0.1° |
| C10 | C9 | C8 | H13 | 2.0° | 0.0° |
| C8 | C9 | C10 | N1 | 8.8° | 0.1° |
| C9 | C8 | C7 | H13 | 180.0° | 180.0° |
| C8 | C9 | C23 | H12 | 179.8° | 180.0° |
| C9 | C8 | C7 | H14 | 179.9° | 180.0° |
| C10 | N1 | C11 | H10 | 180.0° | 179.9° |
| C10 | N1 | C11 | C22 | 78.0° | 145.3° |
| C10 | N1 | C11 | C12 | 104.4° | 34.7° |
| C3 | C4 | N | H15 | 179.8° | 180.0° |
| N2 | C22 | C11 | N1 | 2.7° | 0.0° |
| N2 | C22 | C11 | C21 | 179.5° | 179.4° |
| N2 | C22 | C11 | C12 | 179.8° | 180.0° |
| N2 | C22 | C21 | C20 | 179.1° | 180.0° |
| N2 | C22 | C21 | H2 | 0.9° | 0.3° |
| C22 | N2 | H7 | H8 | 120.0° | 180.0° |
| N1 | C11 | C22 | C12 | 177.5° | 180.0° |
| N1 | C11 | C22 | C21 | 176.8° | 179.4° |
| N1 | C11 | C12 | C13 | 175.9° | 179.7° |
| N1 | C11 | C12 | H11 | 4.2° | 0.3° |
| C11 | C22 | C21 | C20 | 0.4° | 0.6° |
| C22 | C11 | C12 | C13 | 1.7° | 0.3° |
| C11 | C22 | C21 | H2 | 179.6° | 179.7° |
| C11 | C22 | N2 | H7 | 180.0° | 0.0° |
| C11 | C22 | N2 | H8 | 60.0° | 180.0° |
| C22 | C11 | N1 | H10 | 102.0° | 34.7° |
| C22 | C11 | C12 | H11 | 178.2° | 179.7° |
| C21 | C22 | C11 | C12 | 0.8° | 0.6° |
| C22 | C21 | C20 | H2 | 180.0° | 179.7° |
| C22 | C21 | C20 | C13 | 0.6° | 0.3° |
| C22 | C21 | C20 | H3 | 179.4° | 179.7° |
| C21 | C22 | N2 | H7 | 0.6° | 179.4° |
| C21 | C22 | N2 | H8 | 119.5° | 0.6° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C20 | 1.5° | 0.0° |
| C11 | C12 | C13 | C14 | 176.7° | 180.0° |
| C12 | C11 | N1 | H10 | 75.6° | 145.3° |
| C21 | C20 | C13 | C12 | 0.3° | 0.0° |
| C21 | C20 | C13 | H3 | 180.0° | 179.9° |
| C21 | C20 | C13 | C14 | 177.8° | 180.0° |
| C12 | C13 | C20 | C14 | 178.2° | 179.9° |
| C12 | C13 | C14 | C15 | 32.2° | 180.0° |
| C12 | C13 | C14 | C19 | 144.4° | 0.1° |
| C12 | C13 | C20 | H3 | 179.7° | 180.0° |
| C20 | C13 | C14 | C15 | 149.7° | 0.1° |
| C20 | C13 | C14 | C19 | 33.8° | 180.0° |
| C13 | C20 | C21 | H2 | 179.4° | 180.0° |
| C20 | C13 | C12 | H11 | 178.5° | 180.0° |
| C13 | C14 | C15 | C19 | 176.7° | 180.0° |
| C13 | C14 | C15 | C16 | 175.9° | 180.0° |
| C13 | C14 | C19 | C18 | 176.2° | 179.6° |
| C14 | C13 | C20 | H3 | 2.2° | 0.1° |
| C13 | C14 | C19 | H4 | 3.8° | 0.3° |
| C13 | C14 | C15 | H9 | 4.1° | 0.1° |
| C14 | C13 | C12 | H11 | 3.3° | 0.1° |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C15 | C14 | C19 | C18 | 0.4° | 0.3° |
| C14 | C15 | C16 | C17 | 0.8° | 0.0° |
| C14 | C15 | C16 | H1 | 179.2° | 179.7° |
| C15 | C14 | C19 | H4 | 179.6° | 179.7° |
| C19 | C14 | C15 | C16 | 0.8° | 0.0° |
| C14 | C19 | C18 | H4 | 180.0° | 179.4° |
| C14 | C19 | C18 | C17 | 0.1° | 0.6° |
| C14 | C19 | C18 | H5 | 179.9° | 179.5° |
| C19 | C14 | C15 | H9 | 179.2° | 180.0° |
| C15 | C16 | C17 | H1 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.4° | 0.3° |
| C15 | C16 | C17 | H6 | 179.6° | 179.8° |
| C19 | C18 | C17 | C16 | 0.1° | 0.6° |
| C19 | C18 | C17 | H5 | 180.0° | 179.8° |
| C19 | C18 | C17 | H6 | 179.9° | 179.4° |
| C16 | C17 | C18 | H6 | 180.0° | 179.9° |
| C16 | C17 | C18 | H5 | 179.9° | 179.5° |
| C17 | C16 | C15 | H9 | 179.2° | 180.0° |
| C18 | C17 | C16 | H1 | 179.6° | 180.0° |
| C17 | C18 | C19 | H4 | 179.9° | 180.0° |
| H1 | C16 | C17 | H6 | 0.4° | 0.0° |
| H1 | C16 | C15 | H9 | 0.8° | 0.2° |
| H2 | C21 | C20 | H3 | 0.6° | 0.0° |
| H4 | C19 | C18 | H5 | 0.1° | 0.1° |
| H5 | C18 | C17 | H6 | 0.1° | 0.4° |
| H12 | C23 | C24 | H18 | 0.1° | 0.3° |
| H13 | C8 | C7 | H14 | 0.1° | 0.0° |
| H15 | N | C4 | H16 | 0.3° | 0.0° |
| H16 | C4 | C3 | H17 | 0.1° | 0.1° |
| H20 | C26 | H21 | H22 | 120.0° | 119.9° |
