A1H64
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C15 | doub | 1.22Å | 1.23Å | |
| F | C17 | sing | 1.35Å | 1.34Å | |
| N4 | C15 | sing | 1.35Å | 1.36Å | |
| N4 | C16 | sing | 1.38Å | 1.39Å | |
| C15 | C13 | sing | 1.47Å | 1.53Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C12 | sing | 1.41Å | 1.45Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C13 | N3 | doub | 1.30Å | 1.29Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | N2 | sing | 1.47Å | 1.47Å | |
| C18 | N2 | sing | 1.47Å | 1.48Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C19 | N1 | sing | 1.47Å | 1.47Å | |
| C12 | N3 | sing | 1.35Å | 1.39Å | |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.39Å | 1.43Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | F1 | sing | 1.35Å | 1.34Å | |
| C20 | N5 | doub | 1.32Å | 1.31Å | Aromatic |
| C2 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| O | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| N | C | sing | 1.46Å | 1.45Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C15 | N4 | 121.1° | 120.4° |
| O1 | C15 | C13 | 124.1° | 120.4° |
| F | C17 | C16 | 117.9° | 120.1° |
| F | C17 | C9 | 118.5° | 120.1° |
| C15 | N4 | C16 | 123.1° | 119.0° |
| N4 | C15 | C13 | 114.8° | 119.2° |
| C15 | N4 | H23 | 118.4° | 120.5° |
| N4 | C16 | C17 | 124.0° | 120.3° |
| N4 | C16 | C12 | 118.0° | 120.0° |
| C16 | N4 | H23 | 118.4° | 120.5° |
| C15 | C13 | C14 | 116.7° | 119.9° |
| C15 | C13 | N3 | 123.7° | 120.3° |
| C16 | C17 | C9 | 123.6° | 119.8° |
| C17 | C16 | C12 | 118.0° | 119.7° |
| C17 | C9 | C8 | 122.2° | 119.7° |
| C17 | C9 | C10 | 116.8° | 120.5° |
| C16 | C12 | N3 | 121.4° | 120.5° |
| C16 | C12 | C11 | 119.2° | 119.3° |
| C14 | C13 | N3 | 119.5° | 119.9° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C14 | H9 | 109.4° | 109.5° |
| C13 | C14 | H10 | 109.4° | 109.4° |
| C13 | N3 | C12 | 119.0° | 121.1° |
| C9 | C8 | N2 | 117.0° | 109.4° |
| C8 | C9 | C10 | 121.0° | 119.8° |
| C9 | C8 | H4 | 107.6° | 109.5° |
| C9 | C8 | H5 | 107.6° | 109.5° |
| C8 | N2 | C18 | 109.8° | 111.0° |
| C8 | N2 | C7 | 111.1° | 111.0° |
| N2 | C8 | H4 | 107.5° | 109.4° |
| N2 | C8 | H5 | 107.5° | 109.5° |
| N2 | C18 | C19 | 111.4° | 109.3° |
| C18 | N2 | C7 | 109.7° | 110.9° |
| N2 | C18 | H18 | 109.0° | 109.5° |
| N2 | C18 | H19 | 109.0° | 109.5° |
| C18 | C19 | N1 | 110.3° | 109.4° |
| C18 | C19 | H11 | 109.3° | 109.5° |
| C18 | C19 | H12 | 109.2° | 109.5° |
| C19 | C18 | H18 | 109.0° | 109.5° |
| C19 | C18 | H19 | 109.0° | 109.5° |
| C9 | C10 | C11 | 122.5° | 120.7° |
| C9 | C10 | H6 | 118.8° | 119.6° |
| N2 | C7 | C6 | 110.6° | 109.4° |
| N2 | C7 | H2 | 109.2° | 109.6° |
| N2 | C7 | H3 | 109.2° | 109.5° |
| C19 | N1 | C6 | 111.6° | 110.9° |
| C19 | N1 | C5 | 119.9° | 111.0° |
| N1 | C19 | H11 | 109.3° | 109.5° |
| N1 | C19 | H12 | 109.2° | 109.5° |
| N3 | C12 | C11 | 119.4° | 120.1° |
| C12 | C11 | C10 | 119.9° | 120.0° |
| C12 | C11 | H7 | 120.1° | 120.0° |
| C11 | C10 | H6 | 118.7° | 119.7° |
| C10 | C11 | H7 | 120.1° | 119.9° |
| C7 | C6 | N1 | 109.6° | 109.4° |
| C6 | C7 | H2 | 109.2° | 109.5° |
| C6 | C7 | H3 | 109.2° | 109.5° |
| C7 | C6 | H21 | 109.5° | 109.5° |
| C7 | C6 | H22 | 109.4° | 109.5° |
| C6 | N1 | C5 | 118.6° | 111.0° |
| N1 | C6 | H21 | 109.4° | 109.5° |
| N1 | C6 | H22 | 109.4° | 109.5° |
| N1 | C5 | C4 | 122.7° | 120.4° |
| N1 | C5 | C20 | 120.7° | 120.4° |
| C5 | C4 | C3 | 119.1° | 118.5° |
| C4 | C5 | C20 | 116.7° | 119.2° |
| C5 | C4 | H17 | 120.4° | 120.8° |
| C4 | C3 | C2 | 118.6° | 119.2° |
| C4 | C3 | H1 | 120.7° | 120.4° |
| C3 | C4 | H17 | 120.4° | 120.8° |
| C5 | C20 | F1 | 118.8° | 119.7° |
| C5 | C20 | N5 | 125.3° | 120.7° |
| C3 | C2 | N5 | 123.1° | 120.8° |
| C3 | C2 | C1 | 119.8° | 119.6° |
| C2 | C3 | H1 | 120.7° | 120.4° |
| F1 | C20 | N5 | 115.9° | 119.6° |
| C20 | N5 | C2 | 117.3° | 121.7° |
| N5 | C2 | C1 | 117.1° | 119.6° |
| C2 | C1 | O | 121.0° | 120.0° |
| C2 | C1 | N | 115.5° | 120.0° |
| O | C1 | N | 123.4° | 119.9° |
| C1 | N | C | 122.2° | 120.0° |
| C1 | N | H13 | 118.9° | 119.9° |
| C | N | H13 | 118.9° | 120.1° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.5° | 109.4° |
| H2 | C7 | H3 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H10 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.4° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.6° |
| H21 | C6 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C15 | N4 | C13 | 179.4° | 179.9° |
| O1 | C15 | N4 | C16 | 179.7° | 179.9° |
| O1 | C15 | C13 | C14 | 0.3° | 0.0° |
| O1 | C15 | C13 | N3 | 179.6° | 179.9° |
| O1 | C15 | N4 | H23 | 0.3° | 0.0° |
| F | C17 | C16 | N4 | 0.4° | 0.2° |
| F | C17 | C16 | C9 | 179.8° | 179.5° |
| F | C17 | C16 | C12 | 179.5° | 180.0° |
| F | C17 | C9 | C8 | 0.7° | 0.3° |
| F | C17 | C9 | C10 | 179.3° | 180.0° |
| C15 | N4 | C16 | H23 | 180.0° | 179.9° |
| C15 | N4 | C16 | C17 | 179.8° | 179.8° |
| C15 | N4 | C16 | C12 | 0.2° | 0.1° |
| N4 | C15 | C13 | C14 | 179.7° | 179.9° |
| N4 | C15 | C13 | N3 | 0.2° | 0.0° |
| C16 | N4 | C15 | C13 | 0.3° | 0.0° |
| N4 | C16 | C17 | C12 | 180.0° | 179.9° |
| N4 | C16 | C17 | C9 | 179.8° | 179.7° |
| N4 | C16 | C12 | N3 | 0.0° | 0.1° |
| N4 | C16 | C12 | C11 | 180.0° | 179.9° |
| C15 | C13 | C14 | N3 | 179.9° | 179.9° |
| C15 | C13 | N3 | C12 | 0.1° | 0.0° |
| C15 | C13 | C14 | H8 | 179.9° | 180.0° |
| C15 | C13 | C14 | H9 | 59.9° | 60.0° |
| C15 | C13 | C14 | H10 | 60.1° | 60.1° |
| C13 | C15 | N4 | H23 | 179.7° | 180.0° |
| C16 | C17 | C9 | C8 | 179.2° | 179.8° |
| C16 | C17 | C9 | C10 | 0.5° | 0.5° |
| C17 | C16 | C12 | N3 | 180.0° | 179.7° |
| C17 | C16 | C12 | C11 | 0.0° | 0.2° |
| C17 | C16 | N4 | H23 | 0.2° | 0.2° |
| C9 | C17 | C16 | C12 | 0.3° | 0.5° |
| C17 | C9 | C8 | C10 | 178.6° | 179.7° |
| C17 | C9 | C8 | N2 | 82.2° | 79.7° |
| C17 | C9 | C10 | C11 | 0.5° | 0.3° |
| C17 | C9 | C8 | H4 | 38.9° | 160.4° |
| C17 | C9 | C8 | H5 | 156.7° | 40.3° |
| C17 | C9 | C10 | H6 | 179.5° | 179.7° |
| C16 | C12 | N3 | C13 | 0.0° | 0.1° |
| C16 | C12 | N3 | C11 | 180.0° | 179.9° |
| C16 | C12 | C11 | C10 | 0.0° | 0.0° |
| C16 | C12 | C11 | H7 | 180.0° | 180.0° |
| C12 | C16 | N4 | H23 | 179.8° | 180.0° |
| C14 | C13 | N3 | C12 | 179.8° | 180.0° |
| C13 | C14 | H8 | H9 | 120.0° | 120.1° |
| C13 | C14 | H8 | H10 | 120.0° | 119.9° |
| C13 | C14 | H9 | H10 | 120.0° | 120.0° |
| C13 | N3 | C12 | C11 | 180.0° | 180.0° |
| N3 | C13 | C14 | H8 | 0.0° | 0.1° |
| N3 | C13 | C14 | H9 | 120.0° | 120.0° |
| N3 | C13 | C14 | H10 | 120.0° | 120.0° |
| C9 | C8 | N2 | H4 | 121.1° | 119.9° |
| C9 | C8 | N2 | H5 | 121.1° | 120.0° |
| C9 | C8 | N2 | C18 | 179.8° | 170.0° |
| C9 | C8 | N2 | C7 | 58.3° | 66.3° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C9 | C8 | H4 | H5 | 116.6° | 120.0° |
| C8 | C9 | C10 | H6 | 0.8° | 0.0° |
| C8 | N2 | C18 | C7 | 122.4° | 123.8° |
| C8 | N2 | C18 | C19 | 179.0° | 176.9° |
| N2 | C8 | C9 | C10 | 99.2° | 100.0° |
| C8 | N2 | C7 | C6 | 179.7° | 176.9° |
| C8 | N2 | C7 | H2 | 60.1° | 63.2° |
| C8 | N2 | C7 | H3 | 59.6° | 56.9° |
| N2 | C8 | H4 | H5 | 116.5° | 120.0° |
| C8 | N2 | C18 | H18 | 60.8° | 63.2° |
| C8 | N2 | C18 | H19 | 58.7° | 56.9° |
| N2 | C18 | C19 | H18 | 120.3° | 119.9° |
| N2 | C18 | C19 | H19 | 120.3° | 120.0° |
| N2 | C18 | C19 | N1 | 55.1° | 58.4° |
| C18 | N2 | C7 | C6 | 58.6° | 59.3° |
| C18 | N2 | C7 | H2 | 61.6° | 60.6° |
| C18 | N2 | C7 | H3 | 178.8° | 179.3° |
| C18 | N2 | C8 | H4 | 59.0° | 50.1° |
| C18 | N2 | C8 | H5 | 58.8° | 70.0° |
| N2 | C18 | C19 | H11 | 65.1° | 178.3° |
| N2 | C18 | C19 | H12 | 175.2° | 61.6° |
| N2 | C18 | H18 | H19 | 119.2° | 120.1° |
| C19 | C18 | N2 | C7 | 56.5° | 59.3° |
| C18 | C19 | N1 | H11 | 120.1° | 120.0° |
| C18 | C19 | N1 | H12 | 120.1° | 120.0° |
| C18 | C19 | N1 | C6 | 56.0° | 59.3° |
| C18 | C19 | N1 | C5 | 158.7° | 176.8° |
| C18 | C19 | H11 | H12 | 119.6° | 120.1° |
| C19 | C18 | H18 | H19 | 119.1° | 120.1° |
| C9 | C10 | C11 | C12 | 0.3° | 0.1° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | H4 | 139.7° | 20.0° |
| C10 | C9 | C8 | H5 | 21.9° | 140.0° |
| C9 | C10 | C11 | H7 | 179.7° | 179.9° |
| N2 | C7 | C6 | H2 | 120.2° | 120.0° |
| N2 | C7 | C6 | H3 | 120.2° | 120.0° |
| N2 | C7 | C6 | N1 | 59.3° | 58.4° |
| N2 | C7 | H2 | H3 | 119.5° | 120.1° |
| C7 | N2 | C8 | H4 | 179.4° | 173.8° |
| C7 | N2 | C8 | H5 | 62.8° | 53.8° |
| C7 | N2 | C18 | H18 | 176.8° | 60.6° |
| C7 | N2 | C18 | H19 | 63.8° | 179.3° |
| N2 | C7 | C6 | H21 | 179.3° | 178.4° |
| N2 | C7 | C6 | H22 | 60.7° | 61.6° |
| C19 | N1 | C6 | C7 | 58.1° | 59.3° |
| C19 | N1 | C6 | C5 | 145.8° | 123.8° |
| C19 | N1 | C5 | C4 | 25.8° | 60.0° |
| C19 | N1 | C5 | C20 | 154.1° | 120.0° |
| N1 | C19 | H11 | H12 | 119.6° | 120.0° |
| N1 | C19 | C18 | H18 | 175.4° | 61.5° |
| N1 | C19 | C18 | H19 | 65.2° | 178.4° |
| C19 | N1 | C6 | H21 | 178.1° | 179.3° |
| C19 | N1 | C6 | H22 | 61.9° | 60.7° |
| N3 | C12 | C11 | C10 | 180.0° | 179.9° |
| N3 | C12 | C11 | H7 | 0.0° | 0.1° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 179.7° | 180.0° |
| C7 | C6 | N1 | H21 | 120.1° | 120.0° |
| C7 | C6 | N1 | H22 | 120.0° | 120.0° |
| C7 | C6 | N1 | C5 | 156.2° | 176.9° |
| C6 | C7 | H2 | H3 | 119.5° | 120.0° |
| C7 | C6 | H21 | H22 | 119.9° | 120.0° |
| C6 | N1 | C5 | C4 | 117.1° | 63.7° |
| C6 | N1 | C5 | C20 | 63.0° | 116.2° |
| N1 | C6 | C7 | H2 | 60.8° | 61.6° |
| N1 | C6 | C7 | H3 | 179.5° | 178.4° |
| C6 | N1 | C19 | H11 | 64.2° | 179.3° |
| C6 | N1 | C19 | H12 | 176.1° | 60.6° |
| N1 | C6 | H21 | H22 | 119.9° | 120.0° |
| N1 | C5 | C4 | C20 | 179.9° | 179.9° |
| N1 | C5 | C4 | C3 | 180.0° | 179.7° |
| N1 | C5 | C20 | F1 | 0.1° | 0.0° |
| N1 | C5 | C20 | N5 | 179.9° | 179.5° |
| C5 | N1 | C19 | H11 | 81.1° | 56.8° |
| C5 | N1 | C19 | H12 | 38.6° | 63.2° |
| N1 | C5 | C4 | H17 | 0.0° | 0.0° |
| C5 | N1 | C6 | H21 | 36.1° | 56.9° |
| C5 | N1 | C6 | H22 | 83.8° | 63.2° |
| C5 | C4 | C3 | H17 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C20 | F1 | 180.0° | 180.0° |
| C4 | C5 | C20 | N5 | 0.2° | 0.5° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | C20 | 0.2° | 0.2° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | N5 | 0.1° | 0.0° |
| C4 | C3 | C2 | C1 | 179.9° | 179.7° |
| C5 | C20 | F1 | N5 | 179.8° | 179.5° |
| C5 | C20 | N5 | C2 | 0.1° | 0.5° |
| C20 | C5 | C4 | H17 | 179.8° | 180.0° |
| C3 | C2 | N5 | C20 | 0.1° | 0.3° |
| C3 | C2 | N5 | C1 | 179.7° | 179.7° |
| C3 | C2 | C1 | O | 7.2° | 0.6° |
| C3 | C2 | C1 | N | 174.1° | 179.7° |
| C2 | C3 | C4 | H17 | 180.0° | 179.8° |
| F1 | C20 | N5 | C2 | 179.9° | 180.0° |
| C20 | N5 | C2 | C1 | 179.8° | 180.0° |
| N5 | C2 | C1 | O | 172.6° | 179.7° |
| N5 | C2 | C1 | N | 6.1° | 0.0° |
| N5 | C2 | C3 | H1 | 179.9° | 179.9° |
| C2 | C1 | O | N | 178.6° | 179.7° |
| C2 | C1 | N | C | 179.2° | 180.0° |
| C1 | C2 | C3 | H1 | 0.1° | 0.3° |
| C2 | C1 | N | H13 | 0.8° | 0.0° |
| O | C1 | N | C | 2.1° | 0.3° |
| O | C1 | N | H13 | 177.9° | 179.7° |
| C1 | N | C | H13 | 180.0° | 180.0° |
| C1 | N | C | H14 | 180.0° | 60.0° |
| C1 | N | C | H15 | 60.0° | 60.0° |
| C1 | N | C | H16 | 60.0° | 180.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C | H14 | H16 | 120.0° | 120.0° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| H1 | C3 | C4 | H17 | 0.0° | 0.3° |
| H2 | C7 | C6 | H21 | 59.2° | 58.4° |
| H2 | C7 | C6 | H22 | 179.1° | 178.4° |
| H3 | C7 | C6 | H21 | 60.5° | 61.6° |
| H3 | C7 | C6 | H22 | 59.5° | 58.4° |
| H6 | C10 | C11 | H7 | 0.3° | 0.0° |
| H8 | C14 | H9 | H10 | 120.0° | 120.0° |
| H11 | C19 | C18 | H18 | 55.2° | 58.4° |
| H11 | C19 | C18 | H19 | 174.6° | 61.7° |
| H12 | C19 | C18 | H18 | 64.5° | 178.5° |
| H12 | C19 | C18 | H19 | 54.9° | 58.4° |
| H13 | N | C | H14 | 0.0° | 120.0° |
| H13 | N | C | H15 | 120.0° | 120.0° |
| H13 | N | C | H16 | 120.0° | 0.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
