A1A04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | C24 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | N2 | sing | 1.47Å | 1.48Å | |
| C24 | C23 | sing | 1.53Å | 1.50Å | |
| N2 | C23 | sing | 1.47Å | 1.46Å | |
| N2 | C4 | sing | 1.39Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| F1 | C22 | sing | 1.35Å | 1.37Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.48Å | |
| N3 | C8 | doub | 1.33Å | 1.32Å | Aromatic |
| N3 | C9 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | C20 | sing | 1.42Å | 1.43Å | Aromatic |
| C9 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| N4 | C10 | sing | 1.34Å | 1.38Å | Aromatic |
| C19 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| C13 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| N5 | C17 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N6 | sing | 1.39Å | 1.33Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| N6 | H16 | sing | 0.97Å | 1.00Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 109.9° | 111.0° |
| C1 | N1 | C24 | 110.2° | 111.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| C2 | N1 | C24 | 109.5° | 110.9° |
| N1 | C2 | C3 | 112.9° | 109.4° |
| N1 | C2 | H5 | 108.6° | 109.5° |
| N1 | C2 | H6 | 108.6° | 109.5° |
| N1 | C24 | C23 | 111.1° | 109.3° |
| N1 | C24 | H23 | 109.1° | 109.4° |
| N1 | C24 | H24 | 109.1° | 109.5° |
| C2 | C3 | N2 | 116.3° | 109.3° |
| C3 | C2 | H5 | 108.6° | 109.5° |
| C3 | C2 | H6 | 108.6° | 109.5° |
| C2 | C3 | H7 | 107.7° | 109.5° |
| C2 | C3 | H8 | 107.7° | 109.5° |
| C3 | N2 | C23 | 120.4° | 110.9° |
| C3 | N2 | C4 | 118.5° | 111.0° |
| N2 | C3 | H7 | 107.7° | 109.5° |
| N2 | C3 | H8 | 107.8° | 109.5° |
| C24 | C23 | N2 | 111.5° | 109.4° |
| C24 | C23 | H21 | 109.0° | 109.5° |
| C24 | C23 | H22 | 109.0° | 109.5° |
| C23 | C24 | H23 | 109.0° | 109.5° |
| C23 | C24 | H24 | 109.1° | 109.5° |
| C23 | N2 | C4 | 121.0° | 111.0° |
| N2 | C23 | H21 | 109.0° | 109.5° |
| N2 | C23 | H22 | 109.0° | 109.5° |
| N2 | C4 | C5 | 122.1° | 119.9° |
| N2 | C4 | C22 | 122.1° | 119.9° |
| C5 | C4 | C22 | 115.7° | 120.2° |
| C4 | C5 | C6 | 122.2° | 120.1° |
| C4 | C5 | H9 | 118.9° | 120.0° |
| C4 | C22 | F1 | 119.5° | 120.0° |
| C4 | C22 | C21 | 122.7° | 120.0° |
| F1 | C22 | C21 | 117.7° | 120.0° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C6 | C5 | H9 | 118.9° | 120.0° |
| C5 | C6 | H10 | 119.6° | 120.0° |
| C22 | C21 | C7 | 120.0° | 119.9° |
| C22 | C21 | H20 | 120.0° | 120.1° |
| C6 | C7 | C21 | 118.5° | 119.8° |
| C6 | C7 | C8 | 119.0° | 120.1° |
| C7 | C6 | H10 | 119.6° | 120.0° |
| C21 | C7 | C8 | 122.3° | 120.1° |
| C7 | C21 | H20 | 120.0° | 120.0° |
| C7 | C8 | N3 | 114.6° | 120.9° |
| C7 | C8 | C20 | 123.8° | 120.9° |
| C8 | N3 | C9 | 117.5° | 121.4° |
| N3 | C8 | C20 | 121.6° | 118.1° |
| N3 | C9 | N4 | 127.6° | 123.1° |
| N3 | C9 | H11 | 116.2° | 118.4° |
| C8 | C20 | C19 | 125.0° | 122.0° |
| C8 | C20 | C10 | 115.9° | 118.2° |
| C9 | N4 | C10 | 115.8° | 120.6° |
| N4 | C9 | H11 | 116.2° | 118.5° |
| C19 | C20 | C10 | 119.0° | 119.8° |
| C20 | C19 | C13 | 121.8° | 119.3° |
| C20 | C19 | H19 | 119.1° | 120.4° |
| C20 | C10 | N4 | 121.6° | 118.6° |
| C20 | C10 | C11 | 119.4° | 119.6° |
| N4 | C10 | C11 | 119.0° | 121.8° |
| C19 | C13 | C14 | 120.6° | 119.8° |
| C19 | C13 | C12 | 118.0° | 120.5° |
| C13 | C19 | H19 | 119.1° | 120.3° |
| C10 | C11 | C12 | 120.0° | 119.9° |
| C10 | C11 | H12 | 120.0° | 120.0° |
| C16 | C15 | C14 | 119.7° | 119.2° |
| C15 | C16 | N5 | 123.8° | 121.0° |
| C16 | C15 | H14 | 120.1° | 120.4° |
| C15 | C16 | H15 | 118.1° | 119.5° |
| C15 | C14 | C13 | 120.6° | 120.9° |
| C15 | C14 | C18 | 117.8° | 118.2° |
| C14 | C15 | H14 | 120.2° | 120.4° |
| C14 | C13 | C12 | 121.4° | 119.7° |
| C13 | C14 | C18 | 121.4° | 120.9° |
| C13 | C12 | C11 | 121.7° | 120.9° |
| C13 | C12 | H13 | 119.1° | 119.6° |
| C16 | N5 | C17 | 116.7° | 121.9° |
| N5 | C16 | H15 | 118.1° | 119.5° |
| C12 | C11 | H12 | 120.0° | 120.1° |
| C11 | C12 | H13 | 119.2° | 119.5° |
| C14 | C18 | C17 | 119.2° | 119.0° |
| C14 | C18 | H18 | 120.4° | 120.5° |
| N5 | C17 | C18 | 122.7° | 120.7° |
| N5 | C17 | N6 | 116.1° | 119.7° |
| C18 | C17 | N6 | 121.2° | 119.7° |
| C17 | C18 | H18 | 120.4° | 120.6° |
| C17 | N6 | H16 | 109.5° | 120.0° |
| C17 | N6 | H17 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H16 | N6 | H17 | 109.5° | 120.0° |
| H21 | C23 | H22 | 109.5° | 109.5° |
| H23 | C24 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C24 | 121.2° | 123.9° |
| C1 | N1 | C2 | C3 | 176.9° | 176.8° |
| C1 | N1 | C24 | C23 | 171.5° | 176.8° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.1° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H5 | 56.4° | 63.2° |
| C1 | N1 | C2 | H6 | 62.6° | 56.8° |
| C1 | N1 | C24 | H23 | 51.2° | 56.9° |
| C1 | N1 | C24 | H24 | 68.3° | 63.2° |
| N1 | C2 | C3 | H5 | 120.5° | 120.0° |
| N1 | C2 | C3 | H6 | 120.5° | 120.0° |
| N1 | C2 | C3 | N2 | 31.6° | 58.4° |
| C2 | N1 | C24 | C23 | 67.6° | 59.3° |
| C2 | N1 | C1 | H1 | 180.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 180.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | H5 | H6 | 118.4° | 120.0° |
| N1 | C2 | C3 | H7 | 152.6° | 178.4° |
| N1 | C2 | C3 | H8 | 89.5° | 61.6° |
| C2 | N1 | C24 | H23 | 172.2° | 179.3° |
| C2 | N1 | C24 | H24 | 52.7° | 60.6° |
| C24 | N1 | C2 | C3 | 55.7° | 59.3° |
| N1 | C24 | C23 | H23 | 120.3° | 119.9° |
| N1 | C24 | C23 | H24 | 120.3° | 120.0° |
| N1 | C24 | C23 | N2 | 52.4° | 58.4° |
| C24 | N1 | C1 | H1 | 59.2° | 63.8° |
| C24 | N1 | C1 | H2 | 179.2° | 56.2° |
| C24 | N1 | C1 | H3 | 60.8° | 176.2° |
| C24 | N1 | C2 | H5 | 64.8° | 60.7° |
| C24 | N1 | C2 | H6 | 176.2° | 179.3° |
| N1 | C24 | C23 | H21 | 67.9° | 178.4° |
| N1 | C24 | C23 | H22 | 172.7° | 61.6° |
| N1 | C24 | H23 | H24 | 119.3° | 120.0° |
| C2 | C3 | N2 | H7 | 121.0° | 120.0° |
| C2 | C3 | N2 | H8 | 121.0° | 120.0° |
| C2 | C3 | N2 | C23 | 18.7° | 59.3° |
| C2 | C3 | N2 | C4 | 165.0° | 176.8° |
| C3 | C2 | H5 | H6 | 118.4° | 120.1° |
| C2 | C3 | H7 | H8 | 116.9° | 120.1° |
| C3 | N2 | C23 | C24 | 28.5° | 59.3° |
| C3 | N2 | C23 | C4 | 176.2° | 123.9° |
| C3 | N2 | C4 | C5 | 41.4° | 60.0° |
| C3 | N2 | C4 | C22 | 133.7° | 120.3° |
| N2 | C3 | C2 | H5 | 88.9° | 61.6° |
| N2 | C3 | C2 | H6 | 152.1° | 178.4° |
| N2 | C3 | H7 | H8 | 116.9° | 120.0° |
| C3 | N2 | C23 | H21 | 91.8° | 179.3° |
| C3 | N2 | C23 | H22 | 148.8° | 60.7° |
| C24 | C23 | N2 | H21 | 120.3° | 120.0° |
| C24 | C23 | N2 | H22 | 120.3° | 120.0° |
| C24 | C23 | N2 | C4 | 155.3° | 176.8° |
| C24 | C23 | H21 | H22 | 119.1° | 120.1° |
| C23 | C24 | H23 | H24 | 119.2° | 120.1° |
| C23 | N2 | C4 | C5 | 142.3° | 63.8° |
| C23 | N2 | C4 | C22 | 42.6° | 115.9° |
| C23 | N2 | C3 | H7 | 139.7° | 179.3° |
| C23 | N2 | C3 | H8 | 102.3° | 60.6° |
| N2 | C23 | H21 | H22 | 119.1° | 120.0° |
| N2 | C23 | C24 | H23 | 172.6° | 178.3° |
| N2 | C23 | C24 | H24 | 67.9° | 61.6° |
| N2 | C4 | C5 | C22 | 175.4° | 179.7° |
| N2 | C4 | C22 | F1 | 2.1° | 0.0° |
| N2 | C4 | C5 | C6 | 179.0° | 180.0° |
| N2 | C4 | C22 | C21 | 179.9° | 179.7° |
| C4 | N2 | C3 | H7 | 44.0° | 56.8° |
| C4 | N2 | C3 | H8 | 74.1° | 63.2° |
| N2 | C4 | C5 | H9 | 1.0° | 0.0° |
| C4 | N2 | C23 | H21 | 84.4° | 56.8° |
| C4 | N2 | C23 | H22 | 35.0° | 63.2° |
| C5 | C4 | C22 | F1 | 177.5° | 179.7° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C5 | C4 | C22 | C21 | 4.5° | 0.6° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H10 | 179.8° | 180.0° |
| C4 | C22 | F1 | C21 | 178.1° | 179.7° |
| C22 | C4 | C5 | C6 | 3.5° | 0.3° |
| C4 | C22 | C21 | C7 | 2.1° | 0.6° |
| C22 | C4 | C5 | H9 | 176.4° | 179.7° |
| C4 | C22 | C21 | H20 | 177.9° | 179.7° |
| F1 | C22 | C21 | C7 | 179.8° | 179.7° |
| F1 | C22 | C21 | H20 | 0.2° | 0.0° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C21 | 2.3° | 0.0° |
| C5 | C6 | C7 | C8 | 177.0° | 180.0° |
| C22 | C21 | C7 | C6 | 1.4° | 0.3° |
| C22 | C21 | C7 | H20 | 180.0° | 179.7° |
| C22 | C21 | C7 | C8 | 175.9° | 179.7° |
| C6 | C7 | C21 | C8 | 174.5° | 180.0° |
| C6 | C7 | C8 | N3 | 45.5° | 135.5° |
| C6 | C7 | C8 | C20 | 136.1° | 44.3° |
| C7 | C6 | C5 | H9 | 179.7° | 180.0° |
| C6 | C7 | C21 | H20 | 178.6° | 180.0° |
| C21 | C7 | C8 | N3 | 129.0° | 44.6° |
| C21 | C7 | C8 | C20 | 49.5° | 135.7° |
| C21 | C7 | C6 | H10 | 177.7° | 179.9° |
| C7 | C8 | N3 | C20 | 178.5° | 179.8° |
| C7 | C8 | N3 | C9 | 179.0° | 180.0° |
| C7 | C8 | C20 | C19 | 2.8° | 0.6° |
| C7 | C8 | C20 | C10 | 177.5° | 179.7° |
| C8 | C7 | C6 | H10 | 3.0° | 0.1° |
| C8 | C7 | C21 | H20 | 4.1° | 0.0° |
| C8 | N3 | C9 | N4 | 2.8° | 0.0° |
| N3 | C8 | C20 | C19 | 178.9° | 179.6° |
| N3 | C8 | C20 | C10 | 0.8° | 0.6° |
| C8 | N3 | C9 | H11 | 177.1° | 180.0° |
| C9 | N3 | C8 | C20 | 0.5° | 0.3° |
| N3 | C9 | N4 | H11 | 180.0° | 180.0° |
| N3 | C9 | N4 | C10 | 3.3° | 0.0° |
| C8 | C20 | C19 | C10 | 179.7° | 179.0° |
| C8 | C20 | C10 | N4 | 0.2° | 0.6° |
| C8 | C20 | C19 | C13 | 177.9° | 179.6° |
| C8 | C20 | C10 | C11 | 179.3° | 179.7° |
| C8 | C20 | C19 | H19 | 2.1° | 0.6° |
| C9 | N4 | C10 | C20 | 1.7° | 0.3° |
| C9 | N4 | C10 | C11 | 177.5° | 180.0° |
| C19 | C20 | C10 | N4 | 179.5° | 179.7° |
| C20 | C19 | C13 | H19 | 180.0° | 179.8° |
| C19 | C20 | C10 | C11 | 0.4° | 0.7° |
| C20 | C19 | C13 | C14 | 177.2° | 179.7° |
| C20 | C19 | C13 | C12 | 2.8° | 0.3° |
| C20 | C10 | N4 | C11 | 179.1° | 179.7° |
| C10 | C20 | C19 | C13 | 1.7° | 0.6° |
| C20 | C10 | C11 | C12 | 0.1° | 0.4° |
| C20 | C10 | C11 | H12 | 179.9° | 179.7° |
| C10 | C20 | C19 | H19 | 178.2° | 179.6° |
| N4 | C10 | C11 | C12 | 179.3° | 180.0° |
| C10 | N4 | C9 | H11 | 176.6° | 180.0° |
| N4 | C10 | C11 | H12 | 0.7° | 0.0° |
| C19 | C13 | C14 | C15 | 6.0° | 0.3° |
| C19 | C13 | C14 | C12 | 180.0° | 179.9° |
| C19 | C13 | C12 | C11 | 2.6° | 0.0° |
| C19 | C13 | C14 | C18 | 169.6° | 180.0° |
| C19 | C13 | C12 | H13 | 177.4° | 180.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | H13 | 178.7° | 180.0° |
| C16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 179.7° | 179.9° |
| C15 | C16 | N5 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | C18 | 4.5° | 0.2° |
| C15 | C16 | N5 | C17 | 0.3° | 0.0° |
| C15 | C14 | C13 | C18 | 175.7° | 179.7° |
| C15 | C14 | C13 | C12 | 174.0° | 179.8° |
| C14 | C15 | C16 | N5 | 2.2° | 0.1° |
| C15 | C14 | C18 | C17 | 4.4° | 0.5° |
| C14 | C15 | C16 | H15 | 177.8° | 180.0° |
| C15 | C14 | C18 | H18 | 175.6° | 179.8° |
| C14 | C13 | C12 | C11 | 177.5° | 180.0° |
| C13 | C14 | C18 | C17 | 179.8° | 179.8° |
| C14 | C13 | C12 | H13 | 2.6° | 0.0° |
| C13 | C14 | C15 | H14 | 0.3° | 0.0° |
| C13 | C14 | C18 | H18 | 0.1° | 0.0° |
| C14 | C13 | C19 | H19 | 2.8° | 0.1° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C18 | 10.4° | 0.0° |
| C13 | C12 | C11 | H12 | 178.8° | 179.9° |
| C12 | C13 | C19 | H19 | 177.2° | 180.0° |
| C16 | N5 | C17 | C18 | 0.4° | 0.3° |
| C16 | N5 | C17 | N6 | 178.6° | 180.0° |
| N5 | C16 | C15 | H14 | 177.8° | 180.0° |
| C14 | C18 | C17 | N5 | 2.0° | 0.6° |
| C14 | C18 | C17 | H18 | 180.0° | 179.7° |
| C14 | C18 | C17 | N6 | 179.1° | 179.8° |
| C18 | C14 | C15 | H14 | 175.5° | 179.7° |
| N5 | C17 | C18 | N6 | 178.9° | 179.7° |
| C17 | N5 | C16 | H15 | 179.7° | 179.9° |
| N5 | C17 | N6 | H16 | 0.0° | 0.0° |
| N5 | C17 | N6 | H17 | 120.0° | 180.0° |
| N5 | C17 | C18 | H18 | 178.0° | 179.7° |
| C18 | C17 | N6 | H16 | 179.0° | 179.7° |
| C18 | C17 | N6 | H17 | 59.0° | 0.3° |
| C17 | N6 | H16 | H17 | 120.0° | 180.0° |
| N6 | C17 | C18 | H18 | 0.9° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C2 | C3 | H7 | 32.1° | 58.4° |
| H5 | C2 | C3 | H8 | 150.1° | 178.5° |
| H6 | C2 | C3 | H7 | 86.9° | 61.7° |
| H6 | C2 | C3 | H8 | 31.1° | 58.4° |
| H9 | C5 | C6 | H10 | 0.3° | 0.0° |
| H12 | C11 | C12 | H13 | 1.3° | 0.1° |
| H14 | C15 | C16 | H15 | 2.2° | 0.1° |
| H21 | C23 | C24 | H23 | 52.3° | 61.7° |
| H21 | C23 | C24 | H24 | 171.8° | 58.4° |
| H22 | C23 | C24 | H23 | 67.1° | 58.3° |
| H22 | C23 | C24 | H24 | 52.4° | 178.5° |
