A1EN5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C14 | N4 | sing | 1.35Å | 1.37Å | |
| C14 | O1 | doub | 1.21Å | 1.22Å | |
| N4 | C12 | sing | 1.39Å | 1.41Å | |
| N3 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C1 | doub | 1.22Å | 1.22Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C13 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C6 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.45Å | |
| C1 | N2 | sing | 1.35Å | 1.39Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | N2 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| N2 | C4 | sing | 1.36Å | 1.38Å | |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.39Å | |
| C4 | N1 | doub | 1.30Å | 1.28Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 114.1° | 109.4° |
| C15 | C14 | N4 | 115.3° | 120.0° |
| C15 | C14 | O1 | 122.1° | 120.0° |
| C14 | C15 | H8 | 108.3° | 109.5° |
| C14 | C15 | H9 | 108.3° | 109.5° |
| C15 | C16 | C17 | 112.8° | 109.4° |
| C16 | C15 | H8 | 108.3° | 109.4° |
| C16 | C15 | H9 | 108.3° | 109.5° |
| C15 | C16 | H10 | 108.6° | 109.4° |
| C15 | C16 | H11 | 108.7° | 109.5° |
| N4 | C14 | O1 | 122.6° | 120.0° |
| C14 | N4 | C12 | 129.2° | 120.0° |
| C14 | N4 | H24 | 115.4° | 120.0° |
| N4 | C12 | N3 | 113.5° | 119.6° |
| N4 | C12 | C11 | 124.0° | 119.5° |
| C12 | N4 | H24 | 115.4° | 120.1° |
| C12 | N3 | C13 | 117.5° | 121.8° |
| N3 | C12 | C11 | 122.5° | 120.9° |
| N3 | C13 | C9 | 124.8° | 120.7° |
| N3 | C13 | H7 | 117.6° | 119.7° |
| C16 | C17 | C18 | 115.8° | 109.5° |
| C17 | C16 | H10 | 108.7° | 109.5° |
| C17 | C16 | H11 | 108.6° | 109.5° |
| C16 | C17 | H12 | 107.9° | 109.5° |
| C16 | C17 | H13 | 107.9° | 109.5° |
| C12 | C11 | C10 | 118.4° | 119.2° |
| C12 | C11 | H3 | 120.8° | 120.4° |
| O2 | C1 | C2 | 124.1° | 121.3° |
| O2 | C1 | N2 | 120.6° | 121.3° |
| C18 | C17 | H12 | 107.9° | 109.5° |
| C18 | C17 | H13 | 107.8° | 109.4° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| C17 | C18 | H15 | 109.5° | 109.4° |
| C17 | C18 | H16 | 109.4° | 109.5° |
| C13 | C9 | C10 | 116.0° | 119.0° |
| C13 | C9 | C6 | 122.6° | 120.5° |
| C9 | C13 | H7 | 117.6° | 119.6° |
| C21 | C20 | C19 | 110.7° | 109.5° |
| C21 | C20 | H19 | 109.2° | 109.5° |
| C21 | C20 | H20 | 109.1° | 109.5° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C20 | C21 | H22 | 109.5° | 109.5° |
| C20 | C21 | H23 | 109.5° | 109.5° |
| C11 | C10 | C9 | 120.9° | 118.4° |
| C10 | C11 | H3 | 120.8° | 120.4° |
| C11 | C10 | H6 | 119.6° | 120.8° |
| C10 | C9 | C6 | 121.3° | 120.5° |
| C9 | C10 | H6 | 119.6° | 120.8° |
| C9 | C6 | C5 | 121.2° | 119.8° |
| C9 | C6 | C7 | 120.8° | 119.9° |
| C6 | C5 | C2 | 121.3° | 119.3° |
| C5 | C6 | C7 | 118.0° | 120.3° |
| C6 | C5 | H2 | 119.3° | 120.4° |
| C5 | C2 | C1 | 121.7° | 121.9° |
| C5 | C2 | C3 | 119.8° | 120.1° |
| C2 | C5 | H2 | 119.4° | 120.3° |
| C2 | C1 | N2 | 115.3° | 117.4° |
| C1 | C2 | C3 | 118.5° | 118.0° |
| C1 | N2 | C19 | 118.3° | 119.7° |
| C1 | N2 | C4 | 121.2° | 120.6° |
| C20 | C19 | N2 | 113.3° | 109.5° |
| C20 | C19 | H17 | 108.5° | 109.5° |
| C20 | C19 | H18 | 108.5° | 109.5° |
| C19 | C20 | H19 | 109.2° | 109.5° |
| C19 | C20 | H20 | 109.2° | 109.4° |
| C19 | N2 | C4 | 120.4° | 119.7° |
| N2 | C19 | H17 | 108.5° | 109.5° |
| N2 | C19 | H18 | 108.5° | 109.4° |
| C6 | C7 | C8 | 122.2° | 120.8° |
| C6 | C7 | H4 | 118.9° | 119.6° |
| C2 | C3 | C8 | 118.8° | 119.6° |
| C2 | C3 | N1 | 122.0° | 119.0° |
| N2 | C4 | N1 | 125.6° | 123.4° |
| N2 | C4 | H1 | 117.2° | 118.3° |
| C7 | C8 | C3 | 120.0° | 119.9° |
| C8 | C7 | H4 | 118.9° | 119.6° |
| C7 | C8 | H5 | 120.0° | 120.0° |
| C8 | C3 | N1 | 119.1° | 121.4° |
| C3 | C8 | H5 | 120.0° | 120.0° |
| C3 | N1 | C4 | 117.2° | 121.6° |
| N1 | C4 | H1 | 117.2° | 118.3° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.4° |
| H14 | C18 | H15 | 109.4° | 109.5° |
| H14 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.4° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.5° |
| H21 | C21 | H22 | 109.5° | 109.4° |
| H21 | C21 | H23 | 109.5° | 109.4° |
| H22 | C21 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H8 | 120.7° | 119.9° |
| C14 | C15 | C16 | H9 | 120.7° | 120.0° |
| C15 | C14 | N4 | O1 | 178.9° | 180.0° |
| C15 | C14 | N4 | C12 | 157.6° | 174.9° |
| C14 | C15 | C16 | C17 | 130.5° | 180.0° |
| C14 | C15 | H8 | H9 | 117.9° | 120.0° |
| C14 | C15 | C16 | H10 | 10.0° | 60.1° |
| C14 | C15 | C16 | H11 | 109.0° | 60.0° |
| C15 | C14 | N4 | H24 | 22.4° | 5.0° |
| C16 | C15 | C14 | N4 | 68.0° | 180.0° |
| C16 | C15 | C14 | O1 | 113.0° | 0.0° |
| C15 | C16 | C17 | H10 | 120.5° | 119.9° |
| C15 | C16 | C17 | H11 | 120.5° | 120.0° |
| C15 | C16 | C17 | C18 | 170.8° | 180.0° |
| C16 | C15 | H8 | H9 | 117.9° | 120.0° |
| C15 | C16 | H10 | H11 | 118.5° | 120.0° |
| C15 | C16 | C17 | H12 | 49.8° | 60.0° |
| C15 | C16 | C17 | H13 | 68.3° | 60.0° |
| C14 | N4 | C12 | H24 | 180.0° | 179.9° |
| C14 | N4 | C12 | N3 | 179.0° | 5.2° |
| C14 | N4 | C12 | C11 | 0.7° | 174.9° |
| N4 | C14 | C15 | H8 | 52.7° | 60.1° |
| N4 | C14 | C15 | H9 | 171.3° | 60.0° |
| O1 | C14 | N4 | C12 | 23.5° | 5.1° |
| O1 | C14 | C15 | H8 | 126.2° | 119.9° |
| O1 | C14 | C15 | H9 | 7.6° | 120.0° |
| O1 | C14 | N4 | H24 | 156.5° | 175.0° |
| N4 | C12 | N3 | C11 | 178.3° | 179.9° |
| N4 | C12 | N3 | C13 | 178.9° | 180.0° |
| N4 | C12 | C11 | C10 | 179.0° | 180.0° |
| N4 | C12 | C11 | H3 | 1.0° | 0.4° |
| C12 | N3 | C13 | C9 | 0.1° | 0.3° |
| N3 | C12 | C11 | C10 | 0.9° | 0.0° |
| N3 | C12 | C11 | H3 | 179.1° | 179.7° |
| C12 | N3 | C13 | H7 | 179.8° | 179.7° |
| N3 | C12 | N4 | H24 | 1.0° | 174.9° |
| C13 | N3 | C12 | C11 | 0.7° | 0.0° |
| N3 | C13 | C9 | H7 | 180.0° | 179.5° |
| N3 | C13 | C9 | C10 | 0.7° | 0.5° |
| N3 | C13 | C9 | C6 | 178.9° | 180.0° |
| C16 | C17 | C18 | H12 | 120.9° | 120.0° |
| C16 | C17 | C18 | H13 | 120.9° | 120.0° |
| C17 | C16 | C15 | H8 | 108.8° | 60.1° |
| C17 | C16 | C15 | H9 | 9.8° | 60.0° |
| C17 | C16 | H10 | H11 | 118.5° | 120.0° |
| C16 | C17 | H12 | H13 | 117.1° | 120.0° |
| C16 | C17 | C18 | H14 | 180.0° | 59.9° |
| C16 | C17 | C18 | H15 | 60.0° | 60.0° |
| C16 | C17 | C18 | H16 | 60.0° | 179.9° |
| C12 | C11 | C10 | H3 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 0.3° | 0.3° |
| C12 | C11 | C10 | H6 | 179.7° | 179.7° |
| C11 | C12 | N4 | H24 | 179.2° | 5.0° |
| O2 | C1 | C2 | C5 | 0.6° | 0.6° |
| O2 | C1 | C2 | N2 | 179.3° | 179.4° |
| O2 | C1 | N2 | C19 | 0.3° | 0.1° |
| O2 | C1 | C2 | C3 | 179.6° | 180.0° |
| O2 | C1 | N2 | C4 | 179.4° | 179.8° |
| C18 | C17 | C16 | H10 | 68.8° | 60.0° |
| C18 | C17 | C16 | H11 | 50.2° | 60.0° |
| C18 | C17 | H12 | H13 | 117.1° | 120.0° |
| C17 | C18 | H14 | H15 | 120.0° | 119.9° |
| C17 | C18 | H14 | H16 | 120.0° | 120.1° |
| C17 | C18 | H15 | H16 | 120.0° | 120.0° |
| C13 | C9 | C10 | C11 | 0.4° | 0.5° |
| C13 | C9 | C10 | C6 | 178.3° | 179.5° |
| C13 | C9 | C6 | C5 | 35.1° | 0.5° |
| C13 | C9 | C6 | C7 | 142.5° | 179.5° |
| C13 | C9 | C10 | H6 | 179.6° | 179.5° |
| C21 | C20 | C19 | H19 | 120.2° | 120.0° |
| C21 | C20 | C19 | H20 | 120.2° | 120.0° |
| C21 | C20 | C19 | N2 | 162.5° | 180.0° |
| C21 | C20 | C19 | H17 | 41.9° | 60.0° |
| C21 | C20 | C19 | H18 | 76.9° | 60.0° |
| C21 | C20 | H19 | H20 | 119.4° | 120.1° |
| C20 | C21 | H21 | H22 | 120.0° | 120.0° |
| C20 | C21 | H21 | H23 | 120.0° | 120.0° |
| C20 | C21 | H22 | H23 | 120.0° | 120.1° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | C6 | 178.7° | 180.0° |
| C10 | C9 | C6 | C5 | 146.7° | 180.0° |
| C10 | C9 | C6 | C7 | 35.7° | 0.0° |
| C9 | C10 | C11 | H3 | 179.7° | 179.9° |
| C10 | C9 | C13 | H7 | 179.3° | 180.0° |
| C9 | C6 | C5 | C7 | 177.7° | 180.0° |
| C9 | C6 | C5 | C2 | 179.7° | 180.0° |
| C9 | C6 | C7 | C8 | 179.2° | 178.7° |
| C9 | C6 | C5 | H2 | 0.3° | 0.1° |
| C9 | C6 | C7 | H4 | 0.8° | 0.0° |
| C6 | C9 | C10 | H6 | 1.3° | 0.0° |
| C6 | C9 | C13 | H7 | 1.0° | 0.5° |
| C6 | C5 | C2 | H2 | 180.0° | 180.0° |
| C6 | C5 | C2 | C1 | 178.8° | 180.0° |
| C6 | C5 | C2 | C3 | 1.4° | 0.7° |
| C5 | C6 | C7 | C8 | 1.5° | 1.3° |
| C5 | C6 | C7 | H4 | 178.5° | 180.0° |
| C5 | C2 | C1 | C3 | 179.8° | 179.3° |
| C5 | C2 | C1 | N2 | 179.9° | 180.0° |
| C2 | C5 | C6 | C7 | 2.1° | 0.0° |
| C5 | C2 | C3 | C8 | 0.1° | 0.2° |
| C5 | C2 | C3 | N1 | 180.0° | 179.8° |
| C2 | C1 | N2 | C19 | 179.0° | 179.5° |
| C2 | C1 | N2 | C4 | 0.1° | 0.4° |
| C1 | C2 | C3 | C8 | 179.9° | 179.5° |
| C1 | C2 | C3 | N1 | 0.3° | 0.4° |
| C1 | C2 | C5 | H2 | 1.2° | 0.0° |
| C1 | N2 | C19 | C20 | 73.0° | 90.0° |
| C1 | N2 | C19 | C4 | 179.1° | 179.9° |
| N2 | C1 | C2 | C3 | 0.3° | 0.7° |
| C1 | N2 | C4 | N1 | 0.2° | 0.1° |
| C1 | N2 | C4 | H1 | 179.8° | 179.7° |
| C1 | N2 | C19 | H17 | 47.6° | 30.0° |
| C1 | N2 | C19 | H18 | 166.4° | 150.0° |
| C20 | C19 | N2 | H17 | 120.6° | 120.0° |
| C20 | C19 | N2 | H18 | 120.6° | 120.0° |
| C20 | C19 | N2 | C4 | 107.9° | 90.0° |
| C20 | C19 | H17 | H18 | 118.2° | 120.0° |
| C19 | C20 | H19 | H20 | 119.5° | 119.9° |
| C19 | C20 | C21 | H21 | 180.0° | 60.0° |
| C19 | C20 | C21 | H22 | 60.0° | 60.0° |
| C19 | C20 | C21 | H23 | 60.0° | 180.0° |
| C19 | N2 | C4 | N1 | 179.3° | 180.0° |
| C19 | N2 | C4 | H1 | 0.7° | 0.4° |
| N2 | C19 | H17 | H18 | 118.3° | 120.0° |
| N2 | C19 | C20 | H19 | 77.3° | 60.0° |
| N2 | C19 | C20 | H20 | 42.3° | 60.0° |
| C6 | C7 | C8 | H4 | 180.0° | 178.7° |
| C6 | C7 | C8 | C3 | 0.2° | 1.9° |
| C7 | C6 | C5 | H2 | 177.9° | 180.0° |
| C6 | C7 | C8 | H5 | 179.8° | 180.0° |
| C2 | C3 | C8 | C7 | 0.5° | 1.1° |
| C2 | C3 | C8 | N1 | 179.9° | 180.0° |
| C2 | C3 | N1 | C4 | 0.0° | 0.1° |
| C3 | C2 | C5 | H2 | 178.6° | 179.3° |
| C2 | C3 | C8 | H5 | 179.5° | 179.2° |
| N2 | C4 | N1 | C3 | 0.3° | 0.3° |
| N2 | C4 | N1 | H1 | 180.0° | 179.6° |
| C4 | N2 | C19 | H17 | 131.5° | 150.0° |
| C4 | N2 | C19 | H18 | 12.7° | 30.1° |
| C7 | C8 | C3 | H5 | 180.0° | 178.1° |
| C7 | C8 | C3 | N1 | 179.4° | 178.9° |
| C8 | C3 | N1 | C4 | 179.8° | 180.0° |
| C3 | C8 | C7 | H4 | 179.8° | 179.5° |
| C3 | N1 | C4 | H1 | 179.7° | 180.0° |
| N1 | C3 | C8 | H5 | 0.6° | 0.8° |
| H3 | C11 | C10 | H6 | 0.3° | 0.1° |
| H4 | C7 | C8 | H5 | 0.2° | 1.3° |
| H8 | C15 | C16 | H10 | 130.8° | 180.0° |
| H8 | C15 | C16 | H11 | 11.7° | 60.0° |
| H9 | C15 | C16 | H10 | 110.7° | 60.0° |
| H9 | C15 | C16 | H11 | 130.3° | 180.0° |
| H10 | C16 | C17 | H12 | 170.3° | 179.9° |
| H10 | C16 | C17 | H13 | 52.1° | 60.0° |
| H11 | C16 | C17 | H12 | 70.7° | 60.0° |
| H11 | C16 | C17 | H13 | 171.1° | 180.0° |
| H12 | C17 | C18 | H14 | 59.1° | 180.0° |
| H12 | C17 | C18 | H15 | 179.1° | 60.0° |
| H12 | C17 | C18 | H16 | 61.0° | 59.9° |
| H13 | C17 | C18 | H14 | 59.1° | 60.1° |
| H13 | C17 | C18 | H15 | 60.9° | 180.0° |
| H13 | C17 | C18 | H16 | 179.1° | 60.0° |
| H14 | C18 | H15 | H16 | 120.0° | 120.1° |
| H17 | C19 | C20 | H19 | 162.1° | 180.0° |
| H17 | C19 | C20 | H20 | 78.2° | 60.0° |
| H18 | C19 | C20 | H19 | 43.3° | 60.0° |
| H18 | C19 | C20 | H20 | 162.9° | 180.0° |
| H19 | C20 | C21 | H21 | 59.8° | 180.0° |
| H19 | C20 | C21 | H22 | 60.2° | 60.0° |
| H19 | C20 | C21 | H23 | 179.8° | 60.0° |
| H20 | C20 | C21 | H21 | 59.8° | 59.9° |
| H20 | C20 | C21 | H22 | 179.8° | 179.9° |
| H20 | C20 | C21 | H23 | 60.2° | 60.0° |
| H21 | C21 | H22 | H23 | 120.0° | 119.9° |
