A1IZK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.48Å | 1.53Å | |
| C10 | C17 | doub | 1.39Å | 1.32Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.52Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.32Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.53Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.52Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.53Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.32Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | C19 | sing | 1.38Å | 1.53Å | Aromatic |
| C19 | C7 | doub | 1.40Å | 1.32Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.44Å | |
| C2 | O1 | doub | 1.21Å | 1.19Å | |
| C20 | C21 | sing | 1.55Å | 1.53Å | |
| C20 | N2 | sing | 1.44Å | 1.45Å | |
| C21 | N1 | sing | 1.49Å | 1.45Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C3 | N1 | sing | 1.43Å | 1.45Å | |
| C4 | C5 | sing | 1.47Å | 1.53Å | |
| C5 | N2 | sing | 1.48Å | 1.45Å | |
| C6 | C7 | sing | 1.48Å | 1.53Å | |
| C6 | N2 | sing | 1.35Å | 1.46Å | |
| C6 | O2 | doub | 1.22Å | 1.19Å | |
| C7 | C8 | sing | 1.40Å | 1.53Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.31Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 119.7° | 120.0° |
| C1 | C2 | O1 | 122.0° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C11 | C10 | C17 | 120.6° | 119.9° |
| C11 | C10 | C9 | 119.0° | 120.0° |
| C10 | C11 | C12 | 118.7° | 120.1° |
| C10 | C11 | C16 | 120.9° | 120.1° |
| C17 | C10 | C9 | 120.4° | 120.1° |
| C10 | C17 | C18 | 119.9° | 120.0° |
| C10 | C17 | C19 | 119.5° | 120.0° |
| C10 | C9 | C8 | 120.4° | 120.1° |
| C10 | C9 | H11 | 119.8° | 120.0° |
| C12 | C11 | C16 | 120.4° | 119.8° |
| C11 | C12 | C13 | 120.0° | 119.8° |
| C11 | C12 | H12 | 120.0° | 120.1° |
| C11 | C16 | C15 | 119.5° | 119.9° |
| C11 | C16 | H16 | 120.2° | 120.0° |
| C12 | C13 | C14 | 119.5° | 120.2° |
| C13 | C12 | H12 | 120.0° | 120.1° |
| C12 | C13 | H13 | 120.3° | 119.9° |
| C13 | C14 | C15 | 120.6° | 120.3° |
| C13 | C14 | H14 | 119.7° | 119.8° |
| C14 | C13 | H13 | 120.2° | 119.9° |
| C14 | C15 | C16 | 120.0° | 120.1° |
| C15 | C14 | H14 | 119.7° | 119.9° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| C15 | C16 | H16 | 120.3° | 120.1° |
| C18 | C17 | C19 | 120.6° | 119.9° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.5° | 109.4° |
| C17 | C19 | C7 | 119.8° | 120.0° |
| C17 | C19 | H20 | 120.1° | 120.1° |
| C19 | C7 | C6 | 120.2° | 120.0° |
| C19 | C7 | C8 | 120.6° | 119.9° |
| C7 | C19 | H20 | 120.1° | 120.0° |
| N1 | C2 | O1 | 118.3° | 120.0° |
| C2 | N1 | C21 | 116.8° | 118.9° |
| C2 | N1 | C3 | 114.8° | 118.9° |
| C21 | C20 | N2 | 109.6° | 112.5° |
| C20 | C21 | N1 | 109.7° | 109.4° |
| C21 | C20 | H21 | 109.4° | 108.8° |
| C21 | C20 | H22 | 109.4° | 108.8° |
| C20 | C21 | H24 | 109.4° | 109.5° |
| C20 | C21 | H23 | 109.4° | 109.5° |
| C20 | N2 | C5 | 128.4° | 120.1° |
| C20 | N2 | C6 | 114.2° | 120.0° |
| N2 | C20 | H21 | 109.4° | 108.9° |
| N2 | C20 | H22 | 109.4° | 108.9° |
| C21 | N1 | C3 | 128.4° | 122.2° |
| N1 | C21 | H24 | 109.4° | 109.5° |
| N1 | C21 | H23 | 109.4° | 109.5° |
| C4 | C3 | N1 | 113.5° | 108.0° |
| C3 | C4 | C5 | 114.2° | 111.8° |
| C3 | C4 | H7 | 108.3° | 109.0° |
| C3 | C4 | H6 | 108.3° | 108.9° |
| C4 | C3 | H4 | 108.4° | 109.8° |
| C4 | C3 | H5 | 108.5° | 109.8° |
| N1 | C3 | H4 | 108.4° | 109.7° |
| N1 | C3 | H5 | 108.5° | 109.8° |
| C4 | C5 | N2 | 111.9° | 110.4° |
| C5 | C4 | H7 | 108.3° | 109.0° |
| C5 | C4 | H6 | 108.2° | 109.0° |
| C4 | C5 | H9 | 108.9° | 109.3° |
| C4 | C5 | H8 | 108.9° | 109.3° |
| C5 | N2 | C6 | 117.4° | 120.0° |
| N2 | C5 | H9 | 108.9° | 109.3° |
| N2 | C5 | H8 | 108.9° | 109.3° |
| C7 | C6 | N2 | 123.6° | 120.0° |
| C7 | C6 | O2 | 117.1° | 120.0° |
| C6 | C7 | C8 | 119.1° | 120.0° |
| N2 | C6 | O2 | 119.3° | 120.0° |
| C7 | C8 | C9 | 119.2° | 119.9° |
| C7 | C8 | H10 | 120.4° | 120.1° |
| C9 | C8 | H10 | 120.4° | 120.0° |
| C8 | C9 | H11 | 119.8° | 120.0° |
| H7 | C4 | H6 | 109.5° | 109.0° |
| H9 | C5 | H8 | 109.4° | 109.2° |
| H4 | C3 | H5 | 109.5° | 109.8° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H19 | C18 | H18 | 109.5° | 109.5° |
| H19 | C18 | H17 | 109.5° | 109.5° |
| H18 | C18 | H17 | 109.4° | 109.4° |
| H21 | C20 | H22 | 109.5° | 108.8° |
| H24 | C21 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | O1 | 178.1° | 179.9° |
| C1 | C2 | N1 | C21 | 1.4° | 174.9° |
| C1 | C2 | N1 | C3 | 179.1° | 5.2° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C11 | C10 | C17 | C9 | 179.0° | 179.9° |
| C10 | C11 | C12 | C16 | 178.8° | 179.3° |
| C10 | C11 | C12 | C13 | 179.7° | 180.0° |
| C10 | C11 | C16 | C15 | 180.0° | 179.8° |
| C11 | C10 | C17 | C18 | 1.1° | 0.0° |
| C11 | C10 | C17 | C19 | 179.5° | 179.7° |
| C11 | C10 | C9 | C8 | 179.4° | 180.0° |
| C11 | C10 | C9 | H11 | 0.6° | 0.0° |
| C10 | C11 | C12 | H12 | 0.3° | 0.7° |
| C10 | C11 | C16 | H16 | 0.0° | 0.8° |
| C17 | C10 | C11 | C12 | 90.7° | 130.0° |
| C17 | C10 | C11 | C16 | 90.5° | 49.3° |
| C10 | C17 | C18 | C19 | 179.4° | 179.7° |
| C10 | C17 | C19 | C7 | 0.3° | 0.6° |
| C17 | C10 | C9 | C8 | 0.4° | 0.1° |
| C17 | C10 | C9 | H11 | 179.6° | 180.0° |
| C10 | C17 | C18 | H19 | 90.3° | 90.0° |
| C10 | C17 | C18 | H18 | 149.7° | 150.0° |
| C10 | C17 | C18 | H17 | 29.7° | 30.0° |
| C10 | C17 | C19 | H20 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 88.4° | 49.9° |
| C9 | C10 | C11 | C16 | 90.4° | 130.8° |
| C9 | C10 | C17 | C18 | 179.9° | 180.0° |
| C9 | C10 | C17 | C19 | 0.5° | 0.4° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | H11 | 180.0° | 180.0° |
| C10 | C9 | C8 | H10 | 179.5° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.3° |
| C11 | C12 | C13 | C14 | 0.4° | 0.5° |
| C12 | C11 | C16 | C15 | 1.2° | 0.5° |
| C11 | C12 | C13 | H13 | 179.6° | 179.5° |
| C12 | C11 | C16 | H16 | 178.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.9° | 0.8° |
| C11 | C16 | C15 | C14 | 1.0° | 0.0° |
| C11 | C16 | C15 | H16 | 180.0° | 179.4° |
| C16 | C11 | C12 | H12 | 179.1° | 180.0° |
| C11 | C16 | C15 | H15 | 179.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.8° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.6° | 0.2° |
| C14 | C13 | C12 | H12 | 179.6° | 179.8° |
| C13 | C14 | C15 | H15 | 179.5° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | H13 | 179.8° | 180.0° |
| C14 | C15 | C16 | H16 | 179.0° | 179.5° |
| C16 | C15 | C14 | H14 | 179.5° | 179.9° |
| C18 | C17 | C19 | C7 | 179.1° | 179.7° |
| C17 | C18 | H19 | H18 | 120.0° | 120.1° |
| C17 | C18 | H19 | H17 | 120.0° | 120.0° |
| C17 | C18 | H18 | H17 | 120.0° | 120.0° |
| C18 | C17 | C19 | H20 | 0.9° | 0.3° |
| C17 | C19 | C7 | H20 | 180.0° | 179.4° |
| C17 | C19 | C7 | C6 | 178.6° | 179.7° |
| C17 | C19 | C7 | C8 | 1.1° | 0.6° |
| C19 | C17 | C18 | H19 | 90.3° | 89.7° |
| C19 | C17 | C18 | H18 | 29.7° | 30.3° |
| C19 | C17 | C18 | H17 | 149.7° | 150.3° |
| C19 | C7 | C6 | C8 | 177.5° | 179.6° |
| C19 | C7 | C6 | N2 | 91.2° | 45.2° |
| C19 | C7 | C6 | O2 | 89.3° | 134.9° |
| C19 | C7 | C8 | C9 | 1.3° | 0.3° |
| C19 | C7 | C8 | H10 | 178.7° | 179.8° |
| C2 | N1 | C21 | C20 | 145.0° | 140.6° |
| C2 | N1 | C21 | C3 | 179.5° | 180.0° |
| C2 | N1 | C3 | C4 | 92.1° | 86.4° |
| C2 | N1 | C3 | H4 | 147.3° | 154.0° |
| C2 | N1 | C3 | H5 | 28.6° | 33.2° |
| N1 | C2 | C1 | H2 | 178.0° | 84.7° |
| N1 | C2 | C1 | H1 | 62.0° | 155.4° |
| N1 | C2 | C1 | H3 | 58.0° | 35.4° |
| C2 | N1 | C21 | H24 | 25.0° | 99.4° |
| C2 | N1 | C21 | H23 | 94.9° | 20.7° |
| O1 | C2 | N1 | C21 | 179.5° | 5.1° |
| O1 | C2 | N1 | C3 | 1.0° | 174.9° |
| O1 | C2 | C1 | H2 | 0.0° | 95.3° |
| O1 | C2 | C1 | H1 | 120.0° | 24.7° |
| O1 | C2 | C1 | H3 | 120.0° | 144.7° |
| C21 | C20 | N2 | H21 | 120.0° | 120.7° |
| C21 | C20 | N2 | H22 | 120.0° | 120.7° |
| C20 | C21 | N1 | H24 | 120.0° | 120.0° |
| C20 | C21 | N1 | H23 | 120.0° | 120.0° |
| C20 | C21 | N1 | C3 | 34.4° | 39.4° |
| C21 | C20 | N2 | C5 | 92.1° | 90.7° |
| C21 | C20 | N2 | C6 | 86.3° | 89.3° |
| C21 | C20 | H21 | H22 | 119.9° | 118.4° |
| C20 | C21 | H24 | H23 | 119.9° | 120.1° |
| N2 | C20 | C21 | N1 | 39.8° | 39.3° |
| C20 | N2 | C5 | C4 | 71.1° | 77.5° |
| C20 | N2 | C5 | C6 | 178.4° | 180.0° |
| C20 | N2 | C6 | C7 | 179.4° | 173.9° |
| C20 | N2 | C6 | O2 | 1.1° | 6.0° |
| C20 | N2 | C5 | H9 | 168.5° | 162.2° |
| C20 | N2 | C5 | H8 | 49.3° | 42.7° |
| N2 | C20 | H21 | H22 | 120.0° | 118.6° |
| N2 | C20 | C21 | H24 | 80.2° | 159.3° |
| N2 | C20 | C21 | H23 | 159.8° | 80.6° |
| C21 | N1 | C3 | C4 | 87.4° | 93.6° |
| C21 | N1 | C3 | H4 | 33.2° | 26.0° |
| C21 | N1 | C3 | H5 | 152.0° | 146.7° |
| N1 | C21 | C20 | H21 | 80.2° | 160.1° |
| N1 | C21 | C20 | H22 | 159.8° | 81.5° |
| N1 | C21 | H24 | H23 | 119.9° | 120.0° |
| C4 | C3 | N1 | H4 | 120.6° | 119.6° |
| C4 | C3 | N1 | H5 | 120.6° | 119.6° |
| C3 | C4 | C5 | H7 | 120.7° | 120.6° |
| C3 | C4 | C5 | H6 | 120.7° | 120.5° |
| C3 | C4 | C5 | N2 | 42.2° | 58.3° |
| C3 | C4 | H7 | H6 | 117.9° | 118.8° |
| C3 | C4 | C5 | H9 | 162.6° | 178.5° |
| C3 | C4 | C5 | H8 | 78.1° | 62.0° |
| C4 | C3 | H4 | H5 | 118.2° | 120.7° |
| N1 | C3 | C4 | C5 | 63.6° | 78.3° |
| N1 | C3 | C4 | H7 | 57.1° | 161.1° |
| N1 | C3 | C4 | H6 | 175.7° | 42.2° |
| N1 | C3 | H4 | H5 | 118.2° | 120.7° |
| C3 | N1 | C21 | H24 | 154.5° | 80.6° |
| C3 | N1 | C21 | H23 | 85.6° | 159.4° |
| C4 | C5 | N2 | H9 | 120.4° | 120.3° |
| C4 | C5 | N2 | H8 | 120.4° | 120.3° |
| C4 | C5 | N2 | C6 | 107.3° | 102.5° |
| C5 | C4 | H7 | H6 | 117.8° | 118.9° |
| C4 | C5 | H9 | H8 | 118.9° | 119.5° |
| C5 | C4 | C3 | H4 | 57.0° | 41.3° |
| C5 | C4 | C3 | H5 | 175.8° | 162.1° |
| C5 | N2 | C6 | C7 | 0.8° | 6.1° |
| C5 | N2 | C6 | O2 | 179.8° | 174.0° |
| N2 | C5 | C4 | H7 | 78.5° | 178.9° |
| N2 | C5 | C4 | H6 | 162.9° | 62.2° |
| N2 | C5 | H9 | H8 | 118.9° | 119.6° |
| C5 | N2 | C20 | H21 | 27.9° | 148.6° |
| C5 | N2 | C20 | H22 | 147.9° | 30.1° |
| C7 | C6 | N2 | O2 | 179.4° | 180.0° |
| C6 | C7 | C8 | C9 | 178.8° | 180.0° |
| C6 | C7 | C8 | H10 | 1.2° | 0.2° |
| C6 | C7 | C19 | H20 | 1.4° | 0.4° |
| N2 | C6 | C7 | C8 | 91.3° | 135.2° |
| C6 | N2 | C5 | H9 | 13.1° | 17.8° |
| C6 | N2 | C5 | H8 | 132.3° | 137.3° |
| C6 | N2 | C20 | H21 | 153.7° | 31.4° |
| C6 | N2 | C20 | H22 | 33.7° | 149.9° |
| O2 | C6 | C7 | C8 | 88.2° | 44.8° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | H11 | 179.5° | 180.0° |
| C8 | C7 | C19 | H20 | 178.9° | 180.0° |
| H7 | C4 | C5 | H9 | 41.9° | 60.9° |
| H7 | C4 | C5 | H8 | 161.2° | 58.6° |
| H7 | C4 | C3 | H4 | 177.7° | 79.3° |
| H7 | C4 | C3 | H5 | 63.5° | 41.4° |
| H6 | C4 | C5 | H9 | 76.7° | 58.0° |
| H6 | C4 | C5 | H8 | 42.6° | 177.5° |
| H6 | C4 | C3 | H4 | 63.7° | 161.8° |
| H6 | C4 | C3 | H5 | 55.1° | 77.4° |
| H14 | C14 | C13 | H13 | 0.2° | 0.3° |
| H14 | C14 | C15 | H15 | 0.5° | 0.0° |
| H10 | C8 | C9 | H11 | 0.5° | 0.1° |
| H12 | C12 | C13 | H13 | 0.4° | 0.2° |
| H2 | C1 | H1 | H3 | 120.0° | 119.9° |
| H15 | C15 | C16 | H16 | 1.0° | 0.6° |
| H19 | C18 | H18 | H17 | 120.0° | 120.0° |
| H21 | C20 | C21 | H24 | 159.7° | 79.9° |
| H21 | C20 | C21 | H23 | 39.8° | 40.2° |
| H22 | C20 | C21 | H24 | 39.8° | 38.5° |
| H22 | C20 | C21 | H23 | 80.1° | 158.6° |
