A3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | N1 | sing | 1.46Å | 1.51Å | |
| N1 | N3 | sing | 1.29Å | 1.32Å | Aromatic |
| N1 | C4 | sing | 1.35Å | 1.33Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.32Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C5 | sing | 1.34Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | O | sing | 1.43Å | 1.45Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | N6 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| O | C19 | sing | 1.43Å | 1.45Å | |
| N5 | C10 | sing | 1.39Å | 1.36Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| N6 | C17 | sing | 1.47Å | 1.47Å | |
| N6 | C18 | sing | 1.47Å | 1.47Å | |
| C14 | C17 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| N4 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 102.1° | 109.5° |
| C3 | C2 | N1 | 105.3° | 109.5° |
| C3 | C2 | H4 | 112.3° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C1 | C2 | N1 | 112.0° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 111.9° | 109.4° |
| C2 | N1 | N3 | 125.7° | 125.8° |
| C2 | N1 | C4 | 124.8° | 125.7° |
| N1 | C2 | H4 | 112.6° | 109.5° |
| N3 | N1 | C4 | 109.3° | 108.5° |
| N1 | N3 | N2 | 107.2° | 110.5° |
| N1 | C4 | C5 | 107.1° | 106.0° |
| N1 | C4 | H8 | 126.5° | 127.0° |
| N3 | N2 | C5 | 110.3° | 108.7° |
| C4 | C5 | N2 | 105.7° | 106.2° |
| C4 | C5 | C6 | 124.6° | 126.9° |
| C5 | C4 | H8 | 126.4° | 127.0° |
| N2 | C5 | C6 | 129.1° | 126.9° |
| C5 | C6 | C7 | 117.9° | 120.5° |
| C5 | C6 | C10 | 123.3° | 120.5° |
| C21 | C20 | O | 110.4° | 109.3° |
| C20 | C21 | N6 | 109.0° | 109.3° |
| C21 | C20 | H24 | 109.2° | 109.5° |
| C21 | C20 | H25 | 109.2° | 109.5° |
| C20 | C21 | H26 | 109.6° | 109.5° |
| C20 | C21 | H27 | 109.6° | 109.5° |
| C20 | O | C19 | 113.1° | 113.7° |
| O | C20 | H24 | 109.3° | 109.5° |
| O | C20 | H25 | 109.3° | 109.5° |
| C7 | C6 | C10 | 118.6° | 119.0° |
| C6 | C7 | C8 | 119.0° | 118.3° |
| C6 | C7 | H12 | 120.5° | 120.9° |
| C6 | C10 | N5 | 124.3° | 119.6° |
| C6 | C10 | N4 | 120.8° | 120.7° |
| C7 | C8 | C11 | 121.6° | 120.4° |
| C7 | C8 | C9 | 119.8° | 119.2° |
| C8 | C7 | H12 | 120.5° | 120.8° |
| C21 | N6 | C17 | 117.2° | 111.0° |
| C21 | N6 | C18 | 113.8° | 110.7° |
| N6 | C21 | H26 | 109.6° | 109.6° |
| N6 | C21 | H27 | 109.6° | 109.6° |
| C13 | C12 | C11 | 119.9° | 119.9° |
| C12 | C13 | C14 | 120.1° | 120.1° |
| C13 | C12 | H14 | 120.1° | 120.1° |
| C12 | C13 | H15 | 119.9° | 119.9° |
| C12 | C11 | C8 | 120.7° | 120.1° |
| C12 | C11 | C16 | 119.2° | 119.8° |
| C11 | C12 | H14 | 120.0° | 120.0° |
| O | C19 | C18 | 108.4° | 109.3° |
| O | C19 | H22 | 109.8° | 109.6° |
| O | C19 | H23 | 109.7° | 109.5° |
| N5 | C10 | N4 | 114.9° | 119.6° |
| C10 | N5 | H9 | 109.5° | 120.0° |
| C10 | N5 | H10 | 109.5° | 120.0° |
| C13 | C14 | C17 | 120.1° | 119.9° |
| C13 | C14 | C15 | 119.5° | 120.3° |
| C14 | C13 | H15 | 119.9° | 120.0° |
| C10 | N4 | C9 | 121.4° | 121.8° |
| C11 | C8 | C9 | 118.6° | 120.4° |
| C8 | C11 | C16 | 120.1° | 120.1° |
| C8 | C9 | N4 | 120.5° | 121.0° |
| C8 | C9 | H13 | 119.8° | 119.5° |
| C11 | C16 | C15 | 120.3° | 119.9° |
| C11 | C16 | H17 | 119.8° | 120.1° |
| C17 | N6 | C18 | 116.1° | 111.0° |
| N6 | C17 | C14 | 105.7° | 109.5° |
| N6 | C17 | H18 | 110.4° | 109.5° |
| N6 | C17 | H19 | 110.4° | 109.5° |
| N6 | C18 | C19 | 105.4° | 109.3° |
| N6 | C18 | H20 | 110.5° | 109.4° |
| N6 | C18 | H21 | 110.5° | 109.5° |
| C17 | C14 | C15 | 120.4° | 119.8° |
| C14 | C17 | H18 | 110.4° | 109.4° |
| C14 | C17 | H19 | 110.4° | 109.5° |
| C14 | C15 | C16 | 121.0° | 120.1° |
| C14 | C15 | H16 | 119.5° | 119.9° |
| N4 | C9 | H13 | 119.8° | 119.5° |
| C19 | C18 | H20 | 110.5° | 109.5° |
| C19 | C18 | H21 | 110.5° | 109.6° |
| C18 | C19 | H22 | 109.7° | 109.5° |
| C18 | C19 | H23 | 109.8° | 109.5° |
| C16 | C15 | H16 | 119.5° | 120.0° |
| C15 | C16 | H17 | 119.9° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H9 | N5 | H10 | 109.4° | 120.0° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H24 | C20 | H25 | 109.4° | 109.5° |
| H26 | C21 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | N1 | 112.1° | 120.0° |
| C3 | C2 | C1 | H4 | 120.3° | 120.0° |
| C3 | C2 | N1 | H4 | 122.7° | 120.1° |
| C3 | C2 | N1 | N3 | 74.7° | 145.0° |
| C3 | C2 | N1 | C4 | 99.6° | 35.2° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | N1 | H4 | 127.1° | 119.9° |
| C1 | C2 | N1 | N3 | 175.2° | 95.0° |
| C1 | C2 | N1 | C4 | 10.5° | 84.8° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 59.9° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C2 | N1 | N3 | C4 | 175.1° | 179.9° |
| C2 | N1 | N3 | N2 | 176.4° | 179.8° |
| C2 | N1 | C4 | C5 | 179.9° | 179.8° |
| N1 | C2 | C1 | H1 | 67.8° | 60.0° |
| N1 | C2 | C1 | H2 | 52.1° | 60.0° |
| N1 | C2 | C1 | H3 | 172.1° | 180.0° |
| N1 | C2 | C3 | H5 | 62.9° | 179.9° |
| N1 | C2 | C3 | H6 | 177.1° | 60.0° |
| N1 | C2 | C3 | H7 | 57.1° | 60.0° |
| C2 | N1 | C4 | H8 | 0.1° | 0.1° |
| N3 | N1 | C4 | C5 | 4.8° | 0.1° |
| N1 | N3 | N2 | C5 | 2.8° | 0.1° |
| N3 | N1 | C2 | H4 | 48.0° | 24.9° |
| N3 | N1 | C4 | H8 | 175.2° | 180.0° |
| C4 | N1 | N3 | N2 | 1.4° | 0.1° |
| N1 | C4 | C5 | H8 | 180.0° | 179.9° |
| N1 | C4 | C5 | N2 | 6.2° | 0.0° |
| N1 | C4 | C5 | C6 | 177.9° | 180.0° |
| C4 | N1 | C2 | H4 | 137.7° | 155.3° |
| N3 | N2 | C5 | C4 | 5.6° | 0.0° |
| N3 | N2 | C5 | C6 | 176.7° | 180.0° |
| C4 | C5 | N2 | C6 | 171.1° | 180.0° |
| C4 | C5 | C6 | C7 | 8.4° | 46.9° |
| C4 | C5 | C6 | C10 | 166.3° | 133.0° |
| N2 | C5 | C6 | C7 | 178.0° | 133.1° |
| N2 | C5 | C6 | C10 | 3.3° | 47.0° |
| N2 | C5 | C4 | H8 | 173.7° | 179.9° |
| C5 | C6 | C7 | C10 | 175.0° | 180.0° |
| C5 | C6 | C7 | C8 | 175.2° | 179.9° |
| C5 | C6 | C10 | N5 | 3.6° | 0.1° |
| C5 | C6 | C10 | N4 | 175.3° | 179.9° |
| C6 | C5 | C4 | H8 | 2.1° | 0.0° |
| C5 | C6 | C7 | H12 | 4.8° | 0.1° |
| C21 | C20 | O | H24 | 120.2° | 119.9° |
| C21 | C20 | O | H25 | 120.1° | 120.0° |
| C20 | C21 | N6 | H26 | 119.9° | 119.9° |
| C20 | C21 | N6 | H27 | 119.9° | 120.0° |
| C21 | C20 | O | C19 | 56.0° | 58.6° |
| C20 | C21 | N6 | C17 | 163.0° | 177.6° |
| C20 | C21 | N6 | C18 | 56.9° | 58.6° |
| C21 | C20 | H24 | H25 | 119.5° | 120.1° |
| C20 | C21 | H26 | H27 | 120.2° | 120.0° |
| O | C20 | C21 | N6 | 50.5° | 56.9° |
| C20 | O | C19 | C18 | 62.6° | 58.6° |
| C20 | O | C19 | H22 | 177.6° | 178.6° |
| C20 | O | C19 | H23 | 57.3° | 61.3° |
| O | C20 | H24 | H25 | 119.6° | 120.1° |
| O | C20 | C21 | H26 | 170.4° | 63.1° |
| O | C20 | C21 | H27 | 69.5° | 176.8° |
| C6 | C7 | C8 | H12 | 180.0° | 180.0° |
| C7 | C6 | C10 | N5 | 178.3° | 180.0° |
| C7 | C6 | C10 | N4 | 0.6° | 0.0° |
| C6 | C7 | C8 | C11 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.1° |
| C10 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C10 | N5 | N4 | 178.9° | 180.0° |
| C6 | C10 | N4 | C9 | 0.4° | 0.0° |
| C6 | C10 | N5 | H9 | 179.0° | 6.3° |
| C6 | C10 | N5 | H10 | 61.1° | 173.7° |
| C10 | C6 | C7 | H12 | 179.7° | 180.0° |
| C7 | C8 | C11 | C12 | 2.5° | 0.3° |
| C7 | C8 | C11 | C9 | 179.7° | 179.9° |
| C7 | C8 | C11 | C16 | 175.9° | 180.0° |
| C7 | C8 | C9 | N4 | 0.6° | 0.1° |
| C7 | C8 | C9 | H13 | 179.4° | 180.0° |
| C21 | N6 | C17 | C18 | 139.2° | 123.6° |
| C21 | N6 | C17 | C14 | 123.0° | 66.4° |
| C21 | N6 | C18 | C19 | 62.4° | 58.6° |
| C21 | N6 | C17 | H18 | 3.6° | 53.6° |
| C21 | N6 | C17 | H19 | 117.6° | 173.6° |
| C21 | N6 | C18 | H20 | 178.3° | 178.6° |
| C21 | N6 | C18 | H21 | 56.9° | 61.4° |
| N6 | C21 | C20 | H24 | 170.6° | 63.1° |
| N6 | C21 | C20 | H25 | 69.7° | 176.8° |
| N6 | C21 | H26 | H27 | 120.2° | 120.2° |
| C13 | C12 | C11 | H14 | 180.0° | 179.9° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C13 | C12 | C11 | C8 | 179.2° | 180.0° |
| C13 | C12 | C11 | C16 | 2.4° | 0.2° |
| C12 | C13 | C14 | C17 | 179.1° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C11 | C12 | C13 | C14 | 1.6° | 0.0° |
| C12 | C11 | C8 | C16 | 178.3° | 179.8° |
| C12 | C11 | C8 | C9 | 177.2° | 179.8° |
| C12 | C11 | C16 | C15 | 1.8° | 0.5° |
| C11 | C12 | C13 | H15 | 178.4° | 180.0° |
| C12 | C11 | C16 | H17 | 178.2° | 179.7° |
| O | C19 | C18 | N6 | 62.3° | 56.9° |
| O | C19 | C18 | H22 | 119.8° | 120.0° |
| O | C19 | C18 | H23 | 119.8° | 119.9° |
| O | C19 | C18 | H20 | 178.4° | 176.7° |
| O | C19 | C18 | H21 | 57.1° | 63.1° |
| O | C19 | H22 | H23 | 120.5° | 120.1° |
| C19 | O | C20 | H24 | 176.1° | 61.3° |
| C19 | O | C20 | H25 | 64.2° | 178.6° |
| N5 | C10 | N4 | C9 | 178.6° | 180.0° |
| C10 | N5 | H9 | H10 | 120.0° | 180.0° |
| C13 | C14 | C17 | N6 | 13.6° | 90.0° |
| C13 | C14 | C17 | C15 | 179.2° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.3° |
| C14 | C13 | C12 | H14 | 178.4° | 180.0° |
| C13 | C14 | C15 | H16 | 179.5° | 179.9° |
| C13 | C14 | C17 | H18 | 105.8° | 30.0° |
| C13 | C14 | C17 | H19 | 133.0° | 150.0° |
| C10 | N4 | C9 | C8 | 0.2° | 0.1° |
| N4 | C10 | N5 | H9 | 0.0° | 173.7° |
| N4 | C10 | N5 | H10 | 120.0° | 6.3° |
| C10 | N4 | C9 | H13 | 179.8° | 180.0° |
| C11 | C8 | C9 | N4 | 179.7° | 180.0° |
| C8 | C11 | C16 | C15 | 179.8° | 179.8° |
| C11 | C8 | C7 | H12 | 0.1° | 0.0° |
| C11 | C8 | C9 | H13 | 0.4° | 0.1° |
| C8 | C11 | C12 | H14 | 0.8° | 0.0° |
| C8 | C11 | C16 | H17 | 0.2° | 0.1° |
| C9 | C8 | C11 | C16 | 4.4° | 0.0° |
| C8 | C9 | N4 | H13 | 180.0° | 179.9° |
| C9 | C8 | C7 | H12 | 179.7° | 180.0° |
| C11 | C16 | C15 | C14 | 0.4° | 0.5° |
| C11 | C16 | C15 | H17 | 180.0° | 179.8° |
| C16 | C11 | C12 | H14 | 177.6° | 179.7° |
| C11 | C16 | C15 | H16 | 179.6° | 179.7° |
| N6 | C17 | C14 | H18 | 119.4° | 120.0° |
| N6 | C17 | C14 | H19 | 119.4° | 120.0° |
| N6 | C17 | C14 | C15 | 167.1° | 90.1° |
| C17 | N6 | C18 | C19 | 157.0° | 177.6° |
| N6 | C17 | H18 | H19 | 121.7° | 120.0° |
| C17 | N6 | C18 | H20 | 37.7° | 57.7° |
| C17 | N6 | C18 | H21 | 83.6° | 62.4° |
| C17 | N6 | C21 | H26 | 43.1° | 62.5° |
| C17 | N6 | C21 | H27 | 77.1° | 57.7° |
| C18 | N6 | C17 | C14 | 97.8° | 170.1° |
| N6 | C18 | C19 | H20 | 119.4° | 119.9° |
| N6 | C18 | C19 | H21 | 119.4° | 120.0° |
| C18 | N6 | C17 | H18 | 142.8° | 70.0° |
| C18 | N6 | C17 | H19 | 21.6° | 50.0° |
| N6 | C18 | H20 | H21 | 121.9° | 120.0° |
| N6 | C18 | C19 | H22 | 177.9° | 176.9° |
| N6 | C18 | C19 | H23 | 57.5° | 63.1° |
| C18 | N6 | C21 | H26 | 176.8° | 61.3° |
| C18 | N6 | C21 | H27 | 63.0° | 178.6° |
| C17 | C14 | C15 | C16 | 179.7° | 179.8° |
| C17 | C14 | C13 | H15 | 0.9° | 0.0° |
| C17 | C14 | C15 | H16 | 0.3° | 0.0° |
| C14 | C17 | H18 | H19 | 121.8° | 120.0° |
| C14 | C15 | C16 | H16 | 180.0° | 179.8° |
| C15 | C14 | C13 | H15 | 179.9° | 180.0° |
| C14 | C15 | C16 | H17 | 179.6° | 179.6° |
| C15 | C14 | C17 | H18 | 73.5° | 150.0° |
| C15 | C14 | C17 | H19 | 47.8° | 30.0° |
| C19 | C18 | H20 | H21 | 121.9° | 120.2° |
| C18 | C19 | H22 | H23 | 120.5° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.7° | 180.0° |
| H2 | C1 | C2 | H4 | 179.7° | 60.0° |
| H3 | C1 | C2 | H4 | 60.3° | 60.0° |
| H4 | C2 | C3 | H5 | 60.0° | 60.0° |
| H4 | C2 | C3 | H6 | 60.0° | 60.1° |
| H4 | C2 | C3 | H7 | 180.0° | 179.9° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H14 | C12 | C13 | H15 | 1.6° | 0.0° |
| H16 | C15 | C16 | H17 | 0.4° | 0.1° |
| H20 | C18 | C19 | H22 | 58.5° | 63.3° |
| H20 | C18 | C19 | H23 | 61.8° | 56.8° |
| H21 | C18 | C19 | H22 | 62.8° | 56.8° |
| H21 | C18 | C19 | H23 | 176.9° | 176.9° |
| H24 | C20 | C21 | H26 | 69.4° | 176.9° |
| H24 | C20 | C21 | H27 | 50.7° | 56.9° |
| H25 | C20 | C21 | H26 | 50.2° | 56.8° |
| H25 | C20 | C21 | H27 | 170.4° | 63.2° |
