AZ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | O2 | sing | 1.43Å | 1.42Å | |
| N1 | C7 | doub | 1.30Å | 1.34Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| O2 | C15 | sing | 1.36Å | 1.38Å | |
| C7 | C3 | sing | 1.48Å | 1.51Å | |
| C7 | N2 | sing | 1.38Å | 1.26Å | |
| C16 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | O1 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.38Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.48Å | 1.49Å | |
| C21 | N3 | doub | 1.30Å | 1.34Å | |
| C21 | N4 | sing | 1.38Å | 1.26Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C19 | H25 | sing | 1.08Å | 1.08Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 116.2° | 109.5° |
| C13 | C14 | O2 | 109.2° | 109.5° |
| C14 | C13 | H18 | 107.8° | 109.5° |
| C14 | C13 | H19 | 107.8° | 109.5° |
| C13 | C14 | H20 | 109.5° | 109.5° |
| C13 | C14 | H21 | 109.6° | 109.5° |
| C13 | C12 | C11 | 111.2° | 109.5° |
| C13 | C12 | H16 | 109.0° | 109.5° |
| C13 | C12 | H17 | 109.0° | 109.5° |
| C12 | C13 | H18 | 107.8° | 109.5° |
| C12 | C13 | H19 | 107.8° | 109.5° |
| C14 | O2 | C15 | 125.7° | 117.0° |
| O2 | C14 | H20 | 109.6° | 109.5° |
| O2 | C14 | H21 | 109.5° | 109.5° |
| N1 | C7 | C3 | 119.3° | 120.0° |
| N1 | C7 | N2 | 120.1° | 120.0° |
| C7 | N1 | H3 | 112.0° | 119.9° |
| C12 | C11 | C10 | 111.8° | 109.5° |
| C12 | C11 | H14 | 108.9° | 109.5° |
| C12 | C11 | H15 | 108.9° | 109.5° |
| C11 | C12 | H16 | 109.0° | 109.5° |
| C11 | C12 | H17 | 109.1° | 109.5° |
| C11 | C10 | C9 | 109.7° | 109.5° |
| C11 | C10 | H12 | 109.4° | 109.5° |
| C11 | C10 | H13 | 109.4° | 109.5° |
| C10 | C11 | H14 | 108.9° | 109.5° |
| C10 | C11 | H15 | 108.9° | 109.5° |
| C10 | C9 | C8 | 113.7° | 109.5° |
| C10 | C9 | H10 | 108.4° | 109.5° |
| C10 | C9 | H11 | 108.4° | 109.5° |
| C9 | C10 | H12 | 109.4° | 109.5° |
| C9 | C10 | H13 | 109.4° | 109.5° |
| C9 | C8 | O1 | 110.3° | 109.5° |
| C9 | C8 | H8 | 109.3° | 109.5° |
| C9 | C8 | H9 | 109.3° | 109.5° |
| C8 | C9 | H10 | 108.4° | 109.5° |
| C8 | C9 | H11 | 108.4° | 109.5° |
| C1 | C2 | C3 | 120.5° | 119.9° |
| C2 | C1 | C6 | 119.8° | 120.1° |
| C1 | C2 | H4 | 119.8° | 120.0° |
| C2 | C1 | H5 | 120.1° | 120.0° |
| C2 | C3 | C7 | 119.5° | 120.1° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C3 | C2 | H4 | 119.8° | 120.1° |
| C1 | C6 | O1 | 122.3° | 119.9° |
| C1 | C6 | C5 | 119.8° | 120.1° |
| C6 | C1 | H5 | 120.1° | 119.9° |
| O2 | C15 | C16 | 125.0° | 119.9° |
| O2 | C15 | C20 | 113.7° | 119.9° |
| C3 | C7 | N2 | 120.7° | 120.0° |
| C7 | C3 | C4 | 120.7° | 120.0° |
| C7 | N2 | H1 | 120.0° | 120.0° |
| C7 | N2 | H2 | 120.0° | 119.9° |
| C15 | C16 | C17 | 120.2° | 120.1° |
| C16 | C15 | C20 | 121.3° | 120.1° |
| C15 | C16 | H22 | 119.9° | 120.0° |
| C16 | C17 | C18 | 117.4° | 119.9° |
| C17 | C16 | H22 | 119.9° | 119.9° |
| C16 | C17 | H23 | 121.3° | 120.1° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| C3 | C4 | H6 | 120.2° | 120.0° |
| C15 | C20 | C19 | 118.4° | 120.1° |
| C15 | C20 | H24 | 120.8° | 119.9° |
| C8 | O1 | C6 | 125.1° | 117.0° |
| O1 | C8 | H8 | 109.2° | 109.5° |
| O1 | C8 | H9 | 109.2° | 109.5° |
| C17 | C18 | C19 | 121.3° | 119.9° |
| C17 | C18 | C21 | 124.0° | 120.0° |
| C18 | C17 | H23 | 121.3° | 120.0° |
| O1 | C6 | C5 | 117.9° | 119.9° |
| C6 | C5 | C4 | 120.5° | 120.1° |
| C6 | C5 | H7 | 119.8° | 120.0° |
| C20 | C19 | C18 | 121.3° | 119.9° |
| C19 | C20 | H24 | 120.8° | 120.0° |
| C20 | C19 | H25 | 119.3° | 120.0° |
| C5 | C4 | H6 | 120.2° | 120.1° |
| C4 | C5 | H7 | 119.7° | 119.9° |
| C19 | C18 | C21 | 114.7° | 120.1° |
| C18 | C19 | H25 | 119.3° | 120.1° |
| C18 | C21 | N3 | 118.8° | 120.0° |
| C18 | C21 | N4 | 120.8° | 120.0° |
| N3 | C21 | N4 | 120.3° | 120.0° |
| C21 | N3 | H26 | 112.0° | 119.9° |
| C21 | N4 | H27 | 120.0° | 120.0° |
| C21 | N4 | H28 | 120.0° | 119.9° |
| H1 | N2 | H2 | 120.0° | 120.0° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.5° |
| H27 | N4 | H28 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H18 | 121.0° | 120.0° |
| C14 | C13 | C12 | H19 | 121.0° | 120.0° |
| C13 | C14 | O2 | H20 | 119.9° | 120.0° |
| C13 | C14 | O2 | H21 | 120.0° | 120.0° |
| C14 | C13 | C12 | C11 | 129.3° | 180.0° |
| C13 | C14 | O2 | C15 | 165.1° | 180.0° |
| C14 | C13 | C12 | H16 | 110.5° | 60.0° |
| C14 | C13 | C12 | H17 | 9.0° | 60.0° |
| C14 | C13 | H18 | H19 | 117.0° | 120.0° |
| C13 | C14 | H20 | H21 | 120.1° | 120.0° |
| C12 | C13 | C14 | O2 | 12.1° | 180.0° |
| C13 | C12 | C11 | H16 | 120.3° | 120.0° |
| C13 | C12 | C11 | H17 | 120.3° | 120.0° |
| C13 | C12 | C11 | C10 | 132.0° | 180.0° |
| C13 | C12 | C11 | H14 | 107.7° | 60.0° |
| C13 | C12 | C11 | H15 | 11.7° | 60.0° |
| C13 | C12 | H16 | H17 | 119.2° | 120.0° |
| C12 | C13 | H18 | H19 | 116.9° | 120.0° |
| C12 | C13 | C14 | H20 | 132.0° | 60.0° |
| C12 | C13 | C14 | H21 | 107.9° | 60.0° |
| C14 | O2 | C15 | C16 | 39.7° | 0.3° |
| C14 | O2 | C15 | C20 | 141.4° | 180.0° |
| O2 | C14 | C13 | H18 | 133.0° | 60.0° |
| O2 | C14 | C13 | H19 | 108.9° | 60.0° |
| O2 | C14 | H20 | H21 | 120.1° | 120.0° |
| N1 | C7 | C3 | C2 | 24.4° | 179.7° |
| N1 | C7 | C3 | N2 | 179.7° | 180.0° |
| N1 | C7 | C3 | C4 | 155.0° | 0.0° |
| N1 | C7 | N2 | H1 | 179.7° | 180.0° |
| N1 | C7 | N2 | H2 | 0.3° | 0.3° |
| C12 | C11 | C10 | H14 | 120.3° | 120.0° |
| C12 | C11 | C10 | H15 | 120.3° | 120.0° |
| C12 | C11 | C10 | C9 | 165.2° | 180.0° |
| C12 | C11 | C10 | H12 | 74.7° | 60.0° |
| C12 | C11 | C10 | H13 | 45.2° | 60.0° |
| C12 | C11 | H14 | H15 | 119.0° | 120.0° |
| C11 | C12 | H16 | H17 | 119.2° | 120.0° |
| C11 | C12 | C13 | H18 | 8.3° | 60.0° |
| C11 | C12 | C13 | H19 | 109.7° | 60.0° |
| C11 | C10 | C9 | H12 | 120.1° | 120.0° |
| C11 | C10 | C9 | H13 | 120.0° | 120.0° |
| C11 | C10 | C9 | C8 | 153.8° | 180.0° |
| C11 | C10 | C9 | H10 | 33.1° | 60.0° |
| C11 | C10 | C9 | H11 | 85.6° | 60.0° |
| C11 | C10 | H12 | H13 | 119.9° | 120.0° |
| C10 | C11 | H14 | H15 | 118.9° | 120.0° |
| C10 | C11 | C12 | H16 | 11.7° | 60.0° |
| C10 | C11 | C12 | H17 | 107.7° | 60.0° |
| C10 | C9 | C8 | H10 | 120.6° | 120.0° |
| C10 | C9 | C8 | H11 | 120.6° | 120.0° |
| C10 | C9 | C8 | O1 | 98.7° | 180.0° |
| C10 | C9 | C8 | H8 | 141.2° | 60.0° |
| C10 | C9 | C8 | H9 | 21.5° | 60.0° |
| C10 | C9 | H10 | H11 | 118.1° | 120.0° |
| C9 | C10 | H12 | H13 | 119.9° | 120.0° |
| C9 | C10 | C11 | H14 | 44.9° | 60.0° |
| C9 | C10 | C11 | H15 | 74.4° | 60.0° |
| C9 | C8 | O1 | H8 | 120.2° | 120.0° |
| C9 | C8 | O1 | H9 | 120.1° | 120.0° |
| C9 | C8 | O1 | C6 | 71.6° | 180.0° |
| C9 | C8 | H8 | H9 | 119.6° | 120.0° |
| C8 | C9 | H10 | H11 | 118.1° | 120.0° |
| C8 | C9 | C10 | H12 | 86.2° | 60.0° |
| C8 | C9 | C10 | H13 | 33.8° | 60.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C2 | C1 | C6 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.2° |
| C2 | C1 | C6 | O1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C3 | C2 | C1 | C6 | 0.5° | 0.0° |
| C2 | C3 | C7 | C4 | 179.4° | 179.7° |
| C2 | C3 | C7 | N2 | 155.3° | 0.3° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C3 | C2 | C1 | H5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H6 | 179.9° | 179.7° |
| C1 | C6 | O1 | C8 | 1.1° | 180.0° |
| C1 | C6 | O1 | C5 | 179.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.3° |
| C6 | C1 | C2 | H4 | 179.5° | 180.0° |
| C1 | C6 | C5 | H7 | 179.8° | 179.7° |
| O2 | C15 | C16 | C20 | 178.8° | 179.7° |
| O2 | C15 | C16 | C17 | 178.6° | 180.0° |
| O2 | C15 | C20 | C19 | 179.1° | 180.0° |
| C15 | O2 | C14 | H20 | 45.2° | 60.0° |
| C15 | O2 | C14 | H21 | 74.9° | 60.0° |
| O2 | C15 | C16 | H22 | 1.5° | 0.0° |
| O2 | C15 | C20 | H24 | 1.0° | 0.0° |
| C7 | C3 | C4 | C5 | 179.6° | 180.0° |
| C3 | C7 | N2 | H1 | 0.0° | 0.0° |
| C3 | C7 | N2 | H2 | 180.0° | 179.7° |
| C3 | C7 | N1 | H3 | 179.7° | 179.9° |
| C7 | C3 | C2 | H4 | 0.1° | 0.0° |
| C7 | C3 | C4 | H6 | 0.4° | 0.0° |
| N2 | C7 | C3 | C4 | 25.3° | 180.0° |
| C7 | N2 | H1 | H2 | 180.0° | 179.7° |
| N2 | C7 | N1 | H3 | 0.0° | 0.0° |
| C15 | C16 | C17 | H22 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C16 | C15 | C20 | C19 | 0.1° | 0.3° |
| C15 | C16 | C17 | H23 | 179.7° | 180.0° |
| C16 | C15 | C20 | H24 | 179.9° | 179.7° |
| C17 | C16 | C15 | C20 | 0.2° | 0.3° |
| C16 | C17 | C18 | H23 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.1° | 0.2° |
| C16 | C17 | C18 | C21 | 178.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C4 | C3 | C2 | H4 | 179.5° | 179.7° |
| C3 | C4 | C5 | H7 | 179.8° | 180.0° |
| C15 | C20 | C19 | H24 | 180.0° | 180.0° |
| C15 | C20 | C19 | C18 | 1.0° | 0.0° |
| C20 | C15 | C16 | H22 | 179.8° | 179.8° |
| C15 | C20 | C19 | H25 | 179.0° | 179.9° |
| C8 | O1 | C6 | C5 | 178.8° | 0.3° |
| O1 | C8 | H8 | H9 | 119.6° | 120.0° |
| O1 | C8 | C9 | H10 | 22.0° | 60.0° |
| O1 | C8 | C9 | H11 | 140.7° | 60.0° |
| C17 | C18 | C19 | C20 | 1.5° | 0.2° |
| C17 | C18 | C19 | C21 | 177.8° | 179.8° |
| C17 | C18 | C21 | N3 | 143.1° | 0.0° |
| C17 | C18 | C21 | N4 | 37.0° | 179.9° |
| C18 | C17 | C16 | H22 | 179.8° | 180.0° |
| C17 | C18 | C19 | H25 | 178.5° | 179.7° |
| O1 | C6 | C5 | C4 | 179.6° | 180.0° |
| O1 | C6 | C1 | H5 | 0.0° | 0.0° |
| O1 | C6 | C5 | H7 | 0.4° | 0.0° |
| C6 | O1 | C8 | H8 | 48.5° | 60.0° |
| C6 | O1 | C8 | H9 | 168.2° | 60.0° |
| C6 | C5 | C4 | H7 | 180.0° | 180.0° |
| C5 | C6 | C1 | H5 | 179.9° | 179.7° |
| C6 | C5 | C4 | H6 | 179.8° | 180.0° |
| C20 | C19 | C18 | H25 | 180.0° | 179.9° |
| C20 | C19 | C18 | C21 | 179.3° | 180.0° |
| C19 | C18 | C21 | N3 | 34.7° | 179.8° |
| C19 | C18 | C21 | N4 | 145.2° | 0.2° |
| C19 | C18 | C17 | H23 | 178.9° | 179.8° |
| C18 | C19 | C20 | H24 | 179.0° | 180.0° |
| C18 | C21 | N3 | N4 | 179.9° | 180.0° |
| C21 | C18 | C17 | H23 | 1.3° | 0.1° |
| C21 | C18 | C19 | H25 | 0.7° | 0.1° |
| C18 | C21 | N3 | H26 | 179.9° | 180.0° |
| C18 | C21 | N4 | H27 | 179.9° | 0.0° |
| C18 | C21 | N4 | H28 | 0.1° | 180.0° |
| N3 | C21 | N4 | H27 | 0.0° | 179.9° |
| N3 | C21 | N4 | H28 | 180.0° | 0.0° |
| N4 | C21 | N3 | H26 | 0.0° | 0.1° |
| C21 | N4 | H27 | H28 | 180.0° | 179.9° |
| H4 | C2 | C1 | H5 | 0.5° | 0.0° |
| H6 | C4 | C5 | H7 | 0.2° | 0.0° |
| H8 | C8 | C9 | H10 | 98.2° | 180.0° |
| H8 | C8 | C9 | H11 | 20.6° | 60.0° |
| H9 | C8 | C9 | H10 | 142.1° | 60.0° |
| H9 | C8 | C9 | H11 | 99.2° | 180.0° |
| H10 | C9 | C10 | H12 | 153.2° | 180.0° |
| H10 | C9 | C10 | H13 | 86.9° | 60.0° |
| H11 | C9 | C10 | H12 | 34.4° | 60.0° |
| H11 | C9 | C10 | H13 | 154.4° | 180.0° |
| H12 | C10 | C11 | H14 | 164.9° | 180.0° |
| H12 | C10 | C11 | H15 | 45.6° | 60.0° |
| H13 | C10 | C11 | H14 | 75.2° | 60.0° |
| H13 | C10 | C11 | H15 | 165.5° | 180.0° |
| H14 | C11 | C12 | H16 | 132.1° | 180.0° |
| H14 | C11 | C12 | H17 | 12.6° | 60.0° |
| H15 | C11 | C12 | H16 | 108.6° | 60.0° |
| H15 | C11 | C12 | H17 | 131.9° | 180.0° |
| H16 | C12 | C13 | H18 | 128.5° | 180.0° |
| H16 | C12 | C13 | H19 | 10.5° | 60.0° |
| H17 | C12 | C13 | H18 | 112.0° | 60.0° |
| H17 | C12 | C13 | H19 | 130.0° | 180.0° |
| H18 | C13 | C14 | H20 | 107.0° | 180.0° |
| H18 | C13 | C14 | H21 | 13.1° | 60.0° |
| H19 | C13 | C14 | H20 | 11.1° | 60.0° |
| H19 | C13 | C14 | H21 | 131.1° | 180.0° |
| H22 | C16 | C17 | H23 | 0.2° | 0.0° |
| H24 | C20 | C19 | H25 | 1.0° | 0.1° |
