A1BXW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | O2 | sing | 1.43Å | 1.43Å | |
| N1 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.47Å | |
| C8 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| O2 | C18 | sing | 1.36Å | 1.37Å | |
| C14 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| C11 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C15 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | N3 | sing | 1.39Å | 1.36Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N3 | sing | 1.40Å | 1.42Å | |
| C16 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 120.3° | 117.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.4° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| C9 | N1 | C8 | 127.4° | 125.1° |
| C9 | N1 | C12 | 124.7° | 125.1° |
| N1 | C9 | H10 | 109.5° | 109.5° |
| N1 | C9 | H8 | 109.5° | 109.5° |
| N1 | C9 | H9 | 109.5° | 109.4° |
| C4 | C3 | C2 | 119.8° | 120.1° |
| C3 | C4 | C5 | 120.9° | 120.3° |
| C3 | C4 | H5 | 119.6° | 119.8° |
| C4 | C3 | H4 | 120.1° | 119.9° |
| C3 | C2 | O1 | 125.3° | 120.1° |
| C3 | C2 | C7 | 120.1° | 119.7° |
| C2 | C3 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.3° |
| C5 | C4 | H5 | 119.5° | 119.8° |
| C4 | C5 | H6 | 120.1° | 119.9° |
| O1 | C2 | C7 | 114.5° | 120.2° |
| C2 | C7 | C6 | 118.4° | 119.7° |
| C2 | C7 | C8 | 121.5° | 120.2° |
| C5 | C6 | C7 | 120.8° | 119.9° |
| C6 | C5 | H6 | 120.1° | 119.9° |
| C5 | C6 | H7 | 119.5° | 120.0° |
| C19 | O2 | C18 | 119.6° | 117.0° |
| O2 | C19 | H16 | 109.5° | 109.5° |
| O2 | C19 | H17 | 109.5° | 109.5° |
| O2 | C19 | H18 | 109.5° | 109.5° |
| C8 | N1 | C12 | 107.9° | 109.8° |
| N1 | C8 | C7 | 122.7° | 125.3° |
| N1 | C8 | C10 | 108.5° | 109.5° |
| N1 | C12 | C13 | 131.0° | 134.3° |
| N1 | C12 | C11 | 109.0° | 107.6° |
| C6 | C7 | C8 | 120.1° | 120.1° |
| C7 | C6 | H7 | 119.6° | 120.1° |
| C7 | C8 | C10 | 128.7° | 125.2° |
| C8 | C10 | C11 | 109.0° | 106.9° |
| C8 | C10 | H11 | 125.5° | 126.6° |
| C12 | C13 | C14 | 117.3° | 119.1° |
| C13 | C12 | C11 | 120.0° | 118.1° |
| C12 | C13 | H12 | 121.3° | 120.4° |
| C13 | C14 | N2 | 124.0° | 121.8° |
| C14 | C13 | H12 | 121.3° | 120.4° |
| C13 | C14 | H13 | 118.0° | 119.1° |
| C12 | C11 | C10 | 105.6° | 106.2° |
| C12 | C11 | C15 | 118.7° | 119.0° |
| O2 | C18 | C17 | 125.2° | 120.1° |
| O2 | C18 | C20 | 114.3° | 120.0° |
| C14 | N2 | C15 | 120.3° | 122.1° |
| N2 | C14 | H13 | 118.0° | 119.1° |
| C10 | C11 | C15 | 135.7° | 134.7° |
| C11 | C10 | H11 | 125.5° | 126.5° |
| C11 | C15 | N2 | 119.5° | 119.8° |
| C11 | C15 | N3 | 121.8° | 120.1° |
| C17 | C18 | C20 | 120.5° | 120.0° |
| C18 | C17 | C16 | 119.5° | 119.9° |
| C18 | C17 | H15 | 120.2° | 120.0° |
| C18 | C20 | C21 | 119.4° | 120.0° |
| C18 | C20 | H19 | 120.3° | 120.0° |
| C17 | C16 | N3 | 122.0° | 120.0° |
| C17 | C16 | C22 | 119.8° | 119.9° |
| C16 | C17 | H15 | 120.2° | 120.1° |
| N2 | C15 | N3 | 118.6° | 120.1° |
| C15 | N3 | C16 | 130.3° | 120.0° |
| C15 | N3 | H14 | 114.8° | 120.1° |
| C20 | C21 | C22 | 120.9° | 120.2° |
| C21 | C20 | H19 | 120.3° | 119.9° |
| C20 | C21 | H20 | 119.6° | 119.9° |
| N3 | C16 | C22 | 118.2° | 120.0° |
| C16 | N3 | H14 | 114.9° | 119.9° |
| C16 | C22 | C21 | 119.9° | 120.0° |
| C16 | C22 | H21 | 120.1° | 120.0° |
| C22 | C21 | H20 | 119.5° | 119.9° |
| C21 | C22 | H21 | 120.0° | 120.1° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.4° |
| H16 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H10 | C9 | H8 | 109.4° | 109.5° |
| H10 | C9 | H9 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 6.5° | 0.2° |
| C1 | O1 | C2 | C7 | 171.7° | 180.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.1° |
| O1 | C1 | H3 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| C9 | N1 | C8 | C12 | 178.6° | 179.7° |
| C9 | N1 | C8 | C7 | 2.4° | 0.2° |
| C9 | N1 | C8 | C10 | 180.0° | 179.7° |
| C9 | N1 | C12 | C13 | 0.8° | 0.4° |
| C9 | N1 | C12 | C11 | 179.6° | 179.8° |
| N1 | C9 | H10 | H8 | 120.0° | 120.1° |
| N1 | C9 | H10 | H9 | 120.0° | 119.9° |
| N1 | C9 | H8 | H9 | 120.0° | 119.9° |
| C4 | C3 | C2 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C3 | C2 | O1 | 179.6° | 179.7° |
| C4 | C3 | C2 | C7 | 1.5° | 0.5° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H6 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.6° |
| C3 | C2 | O1 | C7 | 178.2° | 179.8° |
| C3 | C2 | C7 | C6 | 2.1° | 0.2° |
| C3 | C2 | C7 | C8 | 179.6° | 179.7° |
| C2 | C3 | C4 | H5 | 179.7° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | H7 | 179.7° | 179.9° |
| C5 | C4 | C3 | H4 | 179.7° | 180.0° |
| O1 | C2 | C7 | C6 | 179.6° | 180.0° |
| O1 | C2 | C7 | C8 | 2.1° | 0.1° |
| C2 | O1 | C1 | H3 | 180.0° | 180.0° |
| C2 | O1 | C1 | H1 | 60.0° | 59.9° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| O1 | C2 | C3 | H4 | 0.4° | 0.2° |
| C2 | C7 | C6 | C5 | 1.5° | 0.1° |
| C2 | C7 | C8 | N1 | 123.6° | 132.8° |
| C2 | C7 | C6 | C8 | 177.6° | 179.9° |
| C2 | C7 | C8 | C10 | 59.3° | 47.2° |
| C2 | C7 | C6 | H7 | 178.5° | 180.0° |
| C7 | C2 | C3 | H4 | 178.5° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.0° | 180.0° |
| C6 | C5 | C4 | H5 | 179.7° | 180.0° |
| C19 | O2 | C18 | C17 | 21.4° | 180.0° |
| C19 | O2 | C18 | C20 | 157.4° | 0.0° |
| O2 | C19 | H16 | H17 | 120.0° | 120.0° |
| O2 | C19 | H16 | H18 | 120.0° | 120.1° |
| O2 | C19 | H17 | H18 | 120.0° | 120.1° |
| N1 | C8 | C7 | C6 | 59.0° | 47.3° |
| N1 | C8 | C7 | C10 | 177.1° | 180.0° |
| C8 | N1 | C12 | C13 | 179.4° | 179.9° |
| C8 | N1 | C12 | C11 | 1.0° | 0.1° |
| N1 | C8 | C10 | C11 | 1.3° | 0.0° |
| N1 | C8 | C10 | H11 | 178.7° | 180.0° |
| C8 | N1 | C9 | H10 | 180.0° | 84.8° |
| C8 | N1 | C9 | H8 | 60.0° | 155.1° |
| C8 | N1 | C9 | H9 | 60.0° | 35.2° |
| C12 | N1 | C8 | C7 | 179.0° | 179.9° |
| C12 | N1 | C8 | C10 | 1.4° | 0.0° |
| N1 | C12 | C13 | C11 | 179.6° | 179.9° |
| N1 | C12 | C13 | C14 | 179.6° | 180.0° |
| N1 | C12 | C11 | C10 | 0.2° | 0.1° |
| N1 | C12 | C11 | C15 | 179.6° | 180.0° |
| N1 | C12 | C13 | H12 | 0.5° | 0.2° |
| C12 | N1 | C9 | H10 | 1.6° | 95.6° |
| C12 | N1 | C9 | H8 | 118.3° | 24.6° |
| C12 | N1 | C9 | H9 | 121.6° | 144.5° |
| C6 | C7 | C8 | C10 | 118.2° | 132.7° |
| C7 | C6 | C5 | H6 | 179.7° | 179.9° |
| C7 | C8 | C10 | C11 | 178.7° | 180.0° |
| C8 | C7 | C6 | H7 | 1.0° | 0.1° |
| C7 | C8 | C10 | H11 | 1.3° | 0.0° |
| C8 | C10 | C11 | C12 | 0.7° | 0.0° |
| C8 | C10 | C11 | H11 | 180.0° | 180.0° |
| C8 | C10 | C11 | C15 | 178.6° | 180.0° |
| C12 | C13 | C14 | H12 | 180.0° | 179.8° |
| C12 | C13 | C14 | N2 | 0.4° | 0.1° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| C13 | C12 | C11 | C15 | 0.7° | 0.1° |
| C12 | C13 | C14 | H13 | 179.6° | 179.9° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C13 | C14 | N2 | H13 | 180.0° | 180.0° |
| C13 | C14 | N2 | C15 | 1.6° | 0.1° |
| C12 | C11 | C10 | C15 | 179.3° | 180.0° |
| C12 | C11 | C15 | N2 | 1.8° | 0.0° |
| C12 | C11 | C15 | N3 | 178.6° | 180.0° |
| C12 | C11 | C10 | H11 | 179.3° | 180.0° |
| C11 | C12 | C13 | H12 | 179.9° | 180.0° |
| O2 | C18 | C17 | C20 | 178.8° | 180.0° |
| O2 | C18 | C17 | C16 | 179.2° | 180.0° |
| O2 | C18 | C20 | C21 | 179.5° | 180.0° |
| O2 | C18 | C17 | H15 | 0.8° | 0.2° |
| O2 | C18 | C20 | H19 | 0.5° | 0.3° |
| C18 | O2 | C19 | H16 | 180.0° | 60.0° |
| C18 | O2 | C19 | H17 | 60.0° | 60.0° |
| C18 | O2 | C19 | H18 | 60.0° | 180.0° |
| C14 | N2 | C15 | C11 | 2.3° | 0.1° |
| C14 | N2 | C15 | N3 | 179.2° | 180.0° |
| N2 | C14 | C13 | H12 | 179.7° | 180.0° |
| C10 | C11 | C15 | N2 | 179.0° | 180.0° |
| C10 | C11 | C15 | N3 | 2.2° | 0.1° |
| C11 | C15 | N2 | N3 | 176.9° | 180.0° |
| C11 | C15 | N3 | C16 | 49.2° | 174.3° |
| C11 | C15 | N3 | H14 | 130.8° | 5.7° |
| C15 | C11 | C10 | H11 | 1.4° | 0.0° |
| C18 | C17 | C16 | H15 | 180.0° | 179.8° |
| C17 | C18 | C20 | C21 | 0.6° | 0.0° |
| C18 | C17 | C16 | N3 | 179.8° | 179.8° |
| C18 | C17 | C16 | C22 | 0.0° | 0.3° |
| C17 | C18 | C20 | H19 | 179.4° | 179.7° |
| C20 | C18 | C17 | C16 | 0.4° | 0.0° |
| C18 | C20 | C21 | H19 | 180.0° | 179.7° |
| C18 | C20 | C21 | C22 | 0.3° | 0.3° |
| C20 | C18 | C17 | H15 | 179.6° | 179.7° |
| C18 | C20 | C21 | H20 | 179.7° | 179.7° |
| C17 | C16 | N3 | C15 | 26.9° | 33.8° |
| C17 | C16 | N3 | C22 | 179.7° | 179.9° |
| C17 | C16 | C22 | C21 | 0.3° | 0.6° |
| C17 | C16 | N3 | H14 | 153.1° | 146.1° |
| C17 | C16 | C22 | H21 | 179.7° | 180.0° |
| N2 | C15 | N3 | C16 | 134.0° | 5.8° |
| N2 | C15 | N3 | H14 | 46.0° | 174.3° |
| C15 | N2 | C14 | H13 | 178.4° | 179.9° |
| C15 | N3 | C16 | H14 | 180.0° | 180.0° |
| C15 | N3 | C16 | C22 | 152.9° | 146.1° |
| C20 | C21 | C22 | C16 | 0.1° | 0.6° |
| C20 | C21 | C22 | H20 | 180.0° | 180.0° |
| C20 | C21 | C22 | H21 | 179.9° | 180.0° |
| N3 | C16 | C22 | C21 | 180.0° | 179.5° |
| N3 | C16 | C17 | H15 | 0.2° | 0.0° |
| N3 | C16 | C22 | H21 | 0.1° | 0.1° |
| C16 | C22 | C21 | H21 | 180.0° | 179.4° |
| C22 | C16 | N3 | H14 | 27.1° | 33.9° |
| C22 | C16 | C17 | H15 | 180.0° | 180.0° |
| C16 | C22 | C21 | H20 | 179.9° | 179.4° |
| C22 | C21 | C20 | H19 | 179.7° | 180.0° |
| H5 | C4 | C5 | H6 | 0.3° | 0.0° |
| H5 | C4 | C3 | H4 | 0.3° | 0.2° |
| H6 | C5 | C6 | H7 | 0.3° | 0.0° |
| H12 | C13 | C14 | H13 | 0.3° | 0.1° |
| H19 | C20 | C21 | H20 | 0.4° | 0.0° |
| H20 | C21 | C22 | H21 | 0.1° | 0.0° |
| H3 | C1 | H1 | H2 | 120.0° | 119.9° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
| H10 | C9 | H8 | H9 | 120.0° | 120.0° |
