A1AN4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.49Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| N | C2 | sing | 1.35Å | 1.34Å | |
| C2 | O | doub | 1.22Å | 1.21Å | |
| C3 | C2 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| N1 | C6 | sing | 1.38Å | 1.36Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C12 | sing | 1.36Å | 1.37Å | |
| C14 | O1 | sing | 1.43Å | 1.46Å | |
| C15 | C14 | sing | 1.53Å | 1.47Å | |
| O2 | C15 | sing | 1.43Å | 1.45Å | |
| C11 | O2 | sing | 1.36Å | 1.39Å | |
| C16 | C7 | sing | 1.53Å | 1.56Å | |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C18 | C16 | sing | 1.53Å | 1.54Å | |
| C6 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| N2 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C20 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 110.3° | 109.4° |
| C | C1 | H6 | 109.3° | 109.5° |
| C | C1 | H5 | 109.3° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | N | C2 | 121.9° | 120.0° |
| C1 | N | H7 | 119.1° | 120.0° |
| N | C1 | H6 | 109.3° | 109.5° |
| N | C1 | H5 | 109.3° | 109.5° |
| N | C2 | O | 122.2° | 120.0° |
| N | C2 | C3 | 117.7° | 120.0° |
| C2 | N | H7 | 119.0° | 120.0° |
| O | C2 | C3 | 120.0° | 119.9° |
| C2 | C3 | C4 | 127.9° | 125.5° |
| C2 | C3 | N4 | 122.9° | 125.4° |
| C3 | C4 | C5 | 107.0° | 107.5° |
| C4 | C3 | N4 | 109.1° | 109.0° |
| C3 | C4 | H8 | 126.5° | 126.3° |
| C4 | C5 | C6 | 137.4° | 134.5° |
| C4 | C5 | C20 | 106.7° | 107.2° |
| C5 | C4 | H8 | 126.5° | 126.2° |
| C5 | C6 | N1 | 121.3° | 120.8° |
| C5 | C6 | N2 | 119.3° | 118.4° |
| C6 | C5 | C20 | 115.9° | 118.3° |
| C6 | N1 | C7 | 125.3° | 120.0° |
| N1 | C6 | N2 | 119.4° | 120.8° |
| C6 | N1 | H9 | 105.4° | 120.1° |
| N1 | C7 | C8 | 112.3° | 109.4° |
| N1 | C7 | C16 | 109.9° | 109.5° |
| C7 | N1 | H9 | 105.4° | 120.0° |
| N1 | C7 | H | 107.8° | 109.5° |
| C7 | C8 | C9 | 120.8° | 120.0° |
| C7 | C8 | C13 | 121.0° | 119.9° |
| C8 | C7 | C16 | 112.9° | 109.5° |
| C8 | C7 | H | 107.0° | 109.5° |
| C8 | C9 | C10 | 121.4° | 120.1° |
| C9 | C8 | C13 | 118.3° | 120.1° |
| C8 | C9 | H10 | 119.3° | 119.9° |
| C9 | C10 | C11 | 119.8° | 120.1° |
| C9 | C10 | H11 | 120.1° | 120.0° |
| C10 | C9 | H10 | 119.3° | 120.0° |
| C10 | C11 | C12 | 119.6° | 119.8° |
| C10 | C11 | O2 | 118.2° | 119.4° |
| C11 | C10 | H11 | 120.0° | 119.9° |
| C11 | C12 | C13 | 120.0° | 119.8° |
| C11 | C12 | O1 | 121.9° | 120.8° |
| C12 | C11 | O2 | 122.1° | 120.8° |
| C12 | C13 | C8 | 120.8° | 120.0° |
| C13 | C12 | O1 | 118.1° | 119.4° |
| C12 | C13 | H12 | 119.6° | 120.0° |
| C8 | C13 | H12 | 119.6° | 120.0° |
| C12 | O1 | C14 | 113.3° | 116.8° |
| O1 | C14 | C15 | 112.9° | 108.2° |
| O1 | C14 | H14 | 108.6° | 109.7° |
| O1 | C14 | H13 | 108.6° | 109.7° |
| C14 | C15 | O2 | 111.0° | 108.4° |
| C14 | C15 | H16 | 109.1° | 109.7° |
| C14 | C15 | H15 | 109.1° | 109.7° |
| C15 | C14 | H14 | 108.6° | 109.7° |
| C15 | C14 | H13 | 108.6° | 109.7° |
| C15 | O2 | C11 | 114.4° | 116.7° |
| O2 | C15 | H16 | 109.1° | 109.5° |
| O2 | C15 | H15 | 109.1° | 109.8° |
| C7 | C16 | C17 | 111.4° | 109.4° |
| C7 | C16 | C18 | 111.4° | 109.4° |
| C16 | C7 | H | 106.7° | 109.5° |
| C7 | C16 | H17 | 108.1° | 109.5° |
| C17 | C16 | C18 | 108.7° | 109.5° |
| C16 | C17 | H18 | 109.5° | 109.5° |
| C16 | C17 | H20 | 109.5° | 109.4° |
| C16 | C17 | H19 | 109.4° | 109.5° |
| C17 | C16 | H17 | 108.8° | 109.5° |
| C18 | C16 | H17 | 108.3° | 109.5° |
| C16 | C18 | H21 | 109.5° | 109.5° |
| C16 | C18 | H22 | 109.5° | 109.5° |
| C16 | C18 | H23 | 109.5° | 109.5° |
| C6 | N2 | C19 | 117.7° | 121.1° |
| N2 | C19 | N3 | 128.9° | 122.8° |
| N2 | C19 | H24 | 115.5° | 118.7° |
| C19 | N3 | C20 | 112.4° | 120.7° |
| N3 | C19 | H24 | 115.6° | 118.6° |
| N3 | C20 | C5 | 125.8° | 118.7° |
| N3 | C20 | N4 | 125.6° | 134.0° |
| C5 | C20 | N4 | 108.5° | 107.3° |
| C20 | N4 | C3 | 108.7° | 108.9° |
| C20 | N4 | H1 | 125.7° | 125.5° |
| C3 | N4 | H1 | 125.7° | 125.6° |
| H16 | C15 | H15 | 109.4° | 109.7° |
| H18 | C17 | H20 | 109.4° | 109.5° |
| H18 | C17 | H19 | 109.4° | 109.5° |
| H20 | C17 | H19 | 109.5° | 109.5° |
| H6 | C1 | H5 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H3 | C | H4 | 109.4° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| H21 | C18 | H23 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.5° |
| H14 | C14 | H13 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | H6 | 120.1° | 120.0° |
| C | C1 | N | H5 | 120.1° | 119.9° |
| C | C1 | N | C2 | 91.3° | 180.0° |
| C | C1 | N | H7 | 88.7° | 0.1° |
| C | C1 | H6 | H5 | 119.6° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | N | C2 | H7 | 180.0° | 179.9° |
| C1 | N | C2 | O | 2.9° | 0.0° |
| C1 | N | C2 | C3 | 179.5° | 180.0° |
| N | C1 | H6 | H5 | 119.7° | 120.0° |
| N | C1 | C | H3 | 180.0° | 60.0° |
| N | C1 | C | H2 | 60.0° | 60.0° |
| N | C1 | C | H4 | 60.0° | 180.0° |
| N | C2 | O | C3 | 177.6° | 179.9° |
| N | C2 | C3 | C4 | 177.6° | 180.0° |
| N | C2 | C3 | N4 | 1.3° | 0.0° |
| C2 | N | C1 | H6 | 28.8° | 60.0° |
| C2 | N | C1 | H5 | 148.6° | 60.1° |
| O | C2 | C3 | C4 | 0.1° | 0.0° |
| O | C2 | C3 | N4 | 176.4° | 179.9° |
| O | C2 | N | H7 | 177.1° | 180.0° |
| C2 | C3 | C4 | N4 | 176.7° | 180.0° |
| C2 | C3 | C4 | C5 | 176.4° | 180.0° |
| C2 | C3 | N4 | C20 | 177.0° | 180.0° |
| C2 | C3 | C4 | H8 | 3.5° | 0.1° |
| C3 | C2 | N | H7 | 0.5° | 0.1° |
| C2 | C3 | N4 | H1 | 3.0° | 0.1° |
| C3 | C4 | C5 | H8 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 176.8° | 179.9° |
| C3 | C4 | C5 | C20 | 0.5° | 0.0° |
| C4 | C3 | N4 | C20 | 0.1° | 0.0° |
| C4 | C3 | N4 | H1 | 179.9° | 179.9° |
| C4 | C5 | C6 | C20 | 177.2° | 179.9° |
| C4 | C5 | C6 | N1 | 0.9° | 0.0° |
| C4 | C5 | C6 | N2 | 178.1° | 180.0° |
| C4 | C5 | C20 | N3 | 177.7° | 180.0° |
| C4 | C5 | C20 | N4 | 0.6° | 0.0° |
| C5 | C4 | C3 | N4 | 0.3° | 0.0° |
| C5 | C6 | N1 | N2 | 179.0° | 180.0° |
| C5 | C6 | N1 | C7 | 179.4° | 179.7° |
| C5 | C6 | N2 | C19 | 1.5° | 0.1° |
| C6 | C5 | C20 | N3 | 0.4° | 0.0° |
| C6 | C5 | C20 | N4 | 177.4° | 180.0° |
| C5 | C6 | N1 | H9 | 57.3° | 0.1° |
| C6 | C5 | C4 | H8 | 3.1° | 0.0° |
| C6 | N1 | C7 | H9 | 122.1° | 179.6° |
| C6 | N1 | C7 | C8 | 109.8° | 155.1° |
| C6 | N1 | C7 | C16 | 123.7° | 85.0° |
| N1 | C6 | N2 | C19 | 177.6° | 179.9° |
| N1 | C6 | C5 | C20 | 178.1° | 179.9° |
| C6 | N1 | C7 | H | 7.8° | 35.0° |
| N1 | C7 | C8 | C16 | 124.9° | 120.0° |
| N1 | C7 | C8 | H | 118.1° | 120.0° |
| N1 | C7 | C8 | C9 | 124.0° | 40.0° |
| N1 | C7 | C8 | C13 | 54.6° | 140.3° |
| N1 | C7 | C16 | H | 116.6° | 120.0° |
| N1 | C7 | C16 | C17 | 178.9° | 180.0° |
| N1 | C7 | C16 | C18 | 59.5° | 60.0° |
| C7 | N1 | C6 | N2 | 0.4° | 0.3° |
| N1 | C7 | C16 | H17 | 59.4° | 60.0° |
| C7 | C8 | C9 | C13 | 178.7° | 179.7° |
| C7 | C8 | C9 | C10 | 179.4° | 179.8° |
| C7 | C8 | C13 | C12 | 179.5° | 180.0° |
| C8 | C7 | C16 | H | 117.2° | 120.1° |
| C8 | C7 | C16 | C17 | 52.7° | 60.1° |
| C8 | C7 | C16 | C18 | 174.4° | 180.0° |
| C8 | C7 | N1 | H9 | 128.1° | 25.3° |
| C7 | C8 | C13 | H12 | 0.5° | 0.0° |
| C8 | C7 | C16 | H17 | 66.8° | 59.9° |
| C7 | C8 | C9 | H10 | 0.6° | 0.1° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.4° | 0.6° |
| C9 | C8 | C13 | C12 | 0.8° | 0.3° |
| C9 | C8 | C7 | C16 | 111.1° | 79.9° |
| C9 | C8 | C7 | H | 5.9° | 160.0° |
| C8 | C9 | C10 | H11 | 179.6° | 179.7° |
| C9 | C8 | C13 | H12 | 179.2° | 179.7° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.4° |
| C10 | C9 | C8 | C13 | 0.7° | 0.5° |
| C9 | C10 | C11 | O2 | 178.3° | 179.7° |
| C10 | C11 | C12 | O2 | 178.2° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C10 | C11 | C12 | O1 | 179.3° | 179.7° |
| C10 | C11 | O2 | C15 | 167.3° | 163.0° |
| C11 | C10 | C9 | H10 | 179.6° | 179.8° |
| C11 | C12 | C13 | O1 | 179.5° | 179.9° |
| C11 | C12 | C13 | C8 | 0.5° | 0.1° |
| C11 | C12 | O1 | C14 | 16.2° | 17.3° |
| C12 | C11 | O2 | C15 | 14.5° | 16.9° |
| C12 | C11 | C10 | H11 | 179.9° | 179.9° |
| C11 | C12 | C13 | H12 | 179.5° | 179.9° |
| C12 | C13 | C8 | H12 | 180.0° | 180.0° |
| C13 | C12 | O1 | C14 | 163.3° | 162.9° |
| C13 | C12 | C11 | O2 | 178.3° | 179.9° |
| C8 | C13 | C12 | O1 | 179.0° | 179.8° |
| C13 | C8 | C7 | C16 | 70.2° | 99.8° |
| C13 | C8 | C7 | H | 172.7° | 20.3° |
| C13 | C8 | C9 | H10 | 179.3° | 179.8° |
| C12 | O1 | C14 | C15 | 44.3° | 46.2° |
| O1 | C12 | C11 | O2 | 1.2° | 0.2° |
| O1 | C12 | C13 | H12 | 1.0° | 0.2° |
| C12 | O1 | C14 | H14 | 76.2° | 73.5° |
| C12 | O1 | C14 | H13 | 164.9° | 165.9° |
| O1 | C14 | C15 | H14 | 120.5° | 119.7° |
| O1 | C14 | C15 | H13 | 120.5° | 119.7° |
| O1 | C14 | C15 | O2 | 57.7° | 59.6° |
| O1 | C14 | C15 | H16 | 178.0° | 60.0° |
| O1 | C14 | C15 | H15 | 62.5° | 179.5° |
| O1 | C14 | H14 | H13 | 118.4° | 120.6° |
| C14 | C15 | O2 | H16 | 120.2° | 119.7° |
| C14 | C15 | O2 | H15 | 120.3° | 119.9° |
| C14 | C15 | O2 | C11 | 41.6° | 45.9° |
| C14 | C15 | H16 | H15 | 119.3° | 120.6° |
| C15 | C14 | H14 | H13 | 118.5° | 120.7° |
| O2 | C15 | H16 | H15 | 119.3° | 120.5° |
| O2 | C15 | C14 | H14 | 62.8° | 60.1° |
| O2 | C15 | C14 | H13 | 178.2° | 179.3° |
| O2 | C11 | C10 | H11 | 1.7° | 0.1° |
| C11 | O2 | C15 | H16 | 161.8° | 73.8° |
| C11 | O2 | C15 | H15 | 78.7° | 165.8° |
| C7 | C16 | C17 | C18 | 123.2° | 120.0° |
| C7 | C16 | C17 | H17 | 119.1° | 120.0° |
| C7 | C16 | C18 | H17 | 118.7° | 120.0° |
| C16 | C7 | N1 | H9 | 1.6° | 94.7° |
| C7 | C16 | C17 | H18 | 180.0° | 60.0° |
| C7 | C16 | C17 | H20 | 60.0° | 180.0° |
| C7 | C16 | C17 | H19 | 60.0° | 60.0° |
| C7 | C16 | C18 | H21 | 180.0° | 60.0° |
| C7 | C16 | C18 | H22 | 60.0° | 60.0° |
| C7 | C16 | C18 | H23 | 60.0° | 180.0° |
| C17 | C16 | C18 | H17 | 118.1° | 120.0° |
| C17 | C16 | C7 | H | 64.5° | 60.0° |
| C16 | C17 | H18 | H20 | 120.0° | 120.0° |
| C16 | C17 | H18 | H19 | 120.0° | 120.0° |
| C16 | C17 | H20 | H19 | 120.0° | 120.0° |
| C17 | C16 | C18 | H21 | 56.8° | 60.0° |
| C17 | C16 | C18 | H22 | 63.2° | 180.0° |
| C17 | C16 | C18 | H23 | 176.8° | 60.0° |
| C18 | C16 | C7 | H | 57.1° | 60.0° |
| C18 | C16 | C17 | H18 | 56.8° | 60.0° |
| C18 | C16 | C17 | H20 | 176.8° | 60.0° |
| C18 | C16 | C17 | H19 | 63.1° | 180.0° |
| C16 | C18 | H21 | H22 | 120.0° | 120.0° |
| C16 | C18 | H21 | H23 | 120.0° | 120.0° |
| C16 | C18 | H22 | H23 | 120.0° | 120.0° |
| C6 | N2 | C19 | N3 | 0.8° | 0.1° |
| N2 | C6 | C5 | C20 | 0.9° | 0.1° |
| N2 | C6 | N1 | H9 | 121.7° | 179.9° |
| C6 | N2 | C19 | H24 | 179.2° | 180.0° |
| N2 | C19 | N3 | H24 | 180.0° | 179.9° |
| N2 | C19 | N3 | C20 | 0.4° | 0.1° |
| C19 | N3 | C20 | C5 | 1.0° | 0.1° |
| C19 | N3 | C20 | N4 | 177.6° | 179.9° |
| N3 | C20 | C5 | N4 | 177.1° | 180.0° |
| N3 | C20 | N4 | C3 | 177.5° | 180.0° |
| N3 | C20 | N4 | H1 | 2.5° | 0.1° |
| C20 | N3 | C19 | H24 | 179.6° | 180.0° |
| C5 | C20 | N4 | C3 | 0.4° | 0.0° |
| C20 | C5 | C4 | H8 | 179.5° | 179.9° |
| C5 | C20 | N4 | H1 | 179.6° | 179.9° |
| C20 | N4 | C3 | H1 | 180.0° | 179.9° |
| N4 | C3 | C4 | H8 | 179.8° | 179.9° |
| H9 | N1 | C7 | H | 114.3° | 145.3° |
| H | C7 | C16 | H17 | 176.0° | 180.0° |
| H11 | C10 | C9 | H10 | 0.4° | 0.0° |
| H16 | C15 | C14 | H14 | 57.4° | 179.6° |
| H16 | C15 | C14 | H13 | 61.5° | 59.7° |
| H15 | C15 | C14 | H14 | 177.0° | 59.8° |
| H15 | C15 | C14 | H13 | 58.0° | 60.9° |
| H18 | C17 | H20 | H19 | 120.0° | 120.0° |
| H18 | C17 | C16 | H17 | 60.9° | 180.0° |
| H20 | C17 | C16 | H17 | 59.1° | 60.1° |
| H19 | C17 | C16 | H17 | 179.1° | 60.0° |
| H7 | N | C1 | H6 | 151.2° | 119.9° |
| H7 | N | C1 | H5 | 31.4° | 120.0° |
| H6 | C1 | C | H3 | 59.9° | 180.0° |
| H6 | C1 | C | H2 | 60.1° | 60.0° |
| H6 | C1 | C | H4 | 179.9° | 60.0° |
| H5 | C1 | C | H3 | 59.8° | 60.0° |
| H5 | C1 | C | H2 | 179.9° | 180.0° |
| H5 | C1 | C | H4 | 60.1° | 60.1° |
| H3 | C | H2 | H4 | 120.0° | 120.0° |
| H17 | C16 | C18 | H21 | 61.2° | 180.0° |
| H17 | C16 | C18 | H22 | 178.7° | 60.0° |
| H17 | C16 | C18 | H23 | 58.8° | 60.0° |
| H21 | C18 | H22 | H23 | 120.0° | 120.0° |
