A1ESC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | F1 | sing | 1.40Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | O1 | doub | 1.22Å | 1.23Å | |
| C13 | C14 | sing | 1.48Å | 1.50Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.73Å | |
| C14 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.36Å | Aromatic |
| C19 | F2 | sing | 1.35Å | 1.35Å | |
| C16 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | N4 | sing | 1.47Å | 1.46Å | |
| C2 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H8 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 122.4° | 120.8° |
| C1 | C2 | C5 | 121.5° | 120.8° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | N1 | 122.6° | 119.1° |
| C3 | C2 | C5 | 116.1° | 118.4° |
| C2 | C3 | H4 | 118.7° | 120.4° |
| C3 | N1 | C4 | 116.7° | 120.8° |
| N1 | C3 | H4 | 118.7° | 120.4° |
| N1 | C4 | N2 | 125.3° | 121.7° |
| N1 | C4 | C6 | 118.3° | 119.1° |
| C4 | N2 | C5 | 117.1° | 120.8° |
| N2 | C4 | C6 | 116.4° | 119.1° |
| N2 | C5 | C2 | 122.2° | 119.1° |
| N2 | C5 | H5 | 118.9° | 120.5° |
| C4 | C6 | N3 | 110.8° | 109.5° |
| C4 | C6 | H6 | 109.1° | 109.5° |
| C4 | C6 | H7 | 109.1° | 109.5° |
| C6 | N3 | C7 | 112.4° | 111.1° |
| N3 | C6 | H6 | 109.1° | 109.4° |
| N3 | C6 | H7 | 109.2° | 109.5° |
| C6 | N3 | H8 | 108.7° | 111.0° |
| N3 | C7 | C8 | 112.1° | 109.5° |
| N3 | C7 | H10 | 108.8° | 109.5° |
| N3 | C7 | H9 | 108.8° | 109.5° |
| C7 | N3 | H8 | 108.7° | 111.0° |
| C7 | C8 | F1 | 107.1° | 109.5° |
| C7 | C8 | C9 | 114.1° | 109.4° |
| C7 | C8 | C11 | 110.1° | 109.5° |
| C8 | C7 | H10 | 108.8° | 109.5° |
| C8 | C7 | H9 | 108.8° | 109.5° |
| F1 | C8 | C9 | 106.3° | 109.5° |
| F1 | C8 | C11 | 107.1° | 109.5° |
| C8 | C9 | C10 | 112.7° | 109.3° |
| C9 | C8 | C11 | 111.8° | 109.5° |
| C8 | C9 | H11 | 108.7° | 109.5° |
| C8 | C9 | H12 | 108.7° | 109.5° |
| C9 | C10 | N4 | 109.6° | 108.7° |
| C9 | C10 | H13 | 109.4° | 109.6° |
| C9 | C10 | H14 | 109.4° | 109.7° |
| C10 | C9 | H11 | 108.6° | 109.5° |
| C10 | C9 | H12 | 108.6° | 109.5° |
| C8 | C11 | C12 | 112.4° | 109.3° |
| C8 | C11 | H15 | 108.7° | 109.5° |
| C8 | C11 | H16 | 108.7° | 109.5° |
| C11 | C12 | N4 | 109.6° | 108.8° |
| C12 | C11 | H15 | 108.8° | 109.5° |
| C12 | C11 | H16 | 108.7° | 109.5° |
| C11 | C12 | H17 | 109.4° | 109.6° |
| C11 | C12 | H18 | 109.4° | 109.5° |
| C12 | N4 | C13 | 121.6° | 120.6° |
| C12 | N4 | C10 | 112.7° | 118.8° |
| N4 | C12 | H17 | 109.4° | 109.6° |
| N4 | C12 | H18 | 109.5° | 109.6° |
| N4 | C13 | O1 | 121.9° | 120.0° |
| N4 | C13 | C14 | 118.8° | 120.0° |
| C13 | N4 | C10 | 125.7° | 120.6° |
| O1 | C13 | C14 | 119.2° | 120.0° |
| C13 | C14 | C15 | 121.3° | 120.1° |
| C13 | C14 | C17 | 119.7° | 120.1° |
| C14 | C15 | C16 | 120.2° | 119.9° |
| C15 | C14 | C17 | 119.0° | 119.7° |
| C14 | C15 | H19 | 119.9° | 120.0° |
| C15 | C16 | CL1 | 120.3° | 119.9° |
| C15 | C16 | C19 | 119.5° | 120.1° |
| C16 | C15 | H19 | 119.9° | 120.1° |
| CL1 | C16 | C19 | 120.3° | 120.0° |
| C14 | C17 | C18 | 120.7° | 119.9° |
| C14 | C17 | H20 | 119.6° | 120.1° |
| C17 | C18 | C19 | 119.0° | 120.1° |
| C18 | C17 | H20 | 119.7° | 120.0° |
| C17 | C18 | H21 | 120.5° | 119.9° |
| C18 | C19 | F2 | 119.2° | 119.8° |
| C18 | C19 | C16 | 121.7° | 120.2° |
| C19 | C18 | H21 | 120.5° | 120.0° |
| F2 | C19 | C16 | 119.2° | 119.9° |
| N4 | C10 | H13 | 109.4° | 109.6° |
| N4 | C10 | H14 | 109.4° | 109.6° |
| C2 | C5 | H5 | 118.9° | 120.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H13 | C10 | H14 | 109.5° | 109.6° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.6° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H10 | C7 | H9 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C5 | 179.9° | 179.7° |
| C1 | C2 | C3 | N1 | 180.0° | 180.0° |
| C1 | C2 | C5 | N2 | 180.0° | 180.0° |
| 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 | H4 | 0.0° | 0.1° |
| C1 | C2 | C5 | H5 | 0.0° | 0.0° |
| C2 | C3 | N1 | H4 | 180.0° | 179.9° |
| C2 | C3 | N1 | C4 | 0.1° | 0.0° |
| C3 | C2 | C5 | N2 | 0.1° | 0.3° |
| C3 | C2 | C1 | H1 | 89.9° | 90.0° |
| C3 | C2 | C1 | H2 | 150.1° | 150.0° |
| C3 | C2 | C1 | H3 | 30.1° | 30.0° |
| C3 | C2 | C5 | H5 | 179.9° | 179.7° |
| C3 | N1 | C4 | N2 | 0.0° | 0.3° |
| C3 | N1 | C4 | C6 | 179.8° | 180.0° |
| N1 | C3 | C2 | C5 | 0.1° | 0.3° |
| N1 | C4 | N2 | C6 | 179.8° | 179.7° |
| N1 | C4 | N2 | C5 | 0.0° | 0.3° |
| N1 | C4 | C6 | N3 | 154.5° | 90.2° |
| C4 | N1 | C3 | H4 | 179.9° | 179.9° |
| N1 | C4 | C6 | H6 | 85.3° | 29.7° |
| N1 | C4 | C6 | H7 | 34.3° | 149.7° |
| N2 | C4 | C6 | N3 | 25.6° | 90.0° |
| C4 | N2 | C5 | C2 | 0.0° | 0.0° |
| C4 | N2 | C5 | H5 | 180.0° | 180.0° |
| N2 | C4 | C6 | H6 | 94.6° | 150.0° |
| N2 | C4 | C6 | H7 | 145.9° | 30.0° |
| C5 | N2 | C4 | C6 | 179.8° | 180.0° |
| N2 | C5 | C2 | H5 | 180.0° | 180.0° |
| C4 | C6 | N3 | H6 | 120.2° | 120.0° |
| C4 | C6 | N3 | H7 | 120.2° | 120.0° |
| C4 | C6 | N3 | C7 | 164.7° | 180.0° |
| C4 | C6 | H6 | H7 | 119.4° | 120.0° |
| C4 | C6 | N3 | H8 | 74.9° | 56.0° |
| C6 | N3 | C7 | H8 | 120.5° | 124.0° |
| C6 | N3 | C7 | C8 | 177.6° | 180.0° |
| N3 | C6 | H6 | H7 | 119.4° | 120.0° |
| C6 | N3 | C7 | H10 | 57.2° | 60.0° |
| C6 | N3 | C7 | H9 | 62.0° | 60.0° |
| N3 | C7 | C8 | H10 | 120.4° | 120.0° |
| N3 | C7 | C8 | H9 | 120.4° | 120.0° |
| N3 | C7 | C8 | F1 | 59.6° | 55.0° |
| N3 | C7 | C8 | C9 | 57.7° | 175.0° |
| N3 | C7 | C8 | C11 | 175.7° | 65.0° |
| C7 | N3 | C6 | H6 | 44.5° | 60.0° |
| C7 | N3 | C6 | H7 | 75.1° | 60.0° |
| N3 | C7 | H10 | H9 | 118.8° | 120.0° |
| C7 | C8 | F1 | C9 | 122.3° | 120.0° |
| C7 | C8 | F1 | C11 | 118.1° | 120.0° |
| C7 | C8 | C9 | C11 | 125.7° | 120.0° |
| C7 | C8 | C9 | C10 | 173.5° | 178.6° |
| C7 | C8 | C11 | C12 | 175.9° | 178.6° |
| C7 | C8 | C11 | H15 | 63.6° | 61.4° |
| C7 | C8 | C11 | H16 | 55.5° | 58.7° |
| C8 | C7 | H10 | H9 | 118.8° | 120.0° |
| C7 | C8 | C9 | H11 | 53.0° | 58.7° |
| C7 | C8 | C9 | H12 | 66.0° | 61.4° |
| C8 | C7 | N3 | H8 | 61.9° | 56.0° |
| F1 | C8 | C9 | C11 | 116.5° | 120.1° |
| F1 | C8 | C9 | C10 | 68.7° | 58.7° |
| F1 | C8 | C11 | C12 | 68.0° | 58.6° |
| F1 | C8 | C11 | H15 | 52.5° | 178.6° |
| F1 | C8 | C11 | H16 | 171.6° | 61.3° |
| F1 | C8 | C7 | H10 | 60.8° | 65.0° |
| F1 | C8 | C7 | H9 | 180.0° | 175.0° |
| F1 | C8 | C9 | H11 | 170.8° | 61.3° |
| F1 | C8 | C9 | H12 | 51.7° | 178.6° |
| C8 | C9 | C10 | H11 | 120.5° | 119.9° |
| C8 | C9 | C10 | H12 | 120.5° | 120.0° |
| C9 | C8 | C11 | C12 | 48.1° | 61.4° |
| C8 | C9 | C10 | N4 | 53.3° | 54.6° |
| C8 | C9 | C10 | H13 | 173.3° | 174.5° |
| C8 | C9 | C10 | H14 | 66.7° | 65.2° |
| C9 | C8 | C11 | H15 | 168.6° | 58.6° |
| C9 | C8 | C11 | H16 | 72.3° | 178.7° |
| C9 | C8 | C7 | H10 | 178.1° | 55.0° |
| C9 | C8 | C7 | H9 | 62.7° | 65.0° |
| C8 | C9 | H11 | H12 | 118.6° | 120.1° |
| C10 | C9 | C8 | C11 | 47.8° | 61.4° |
| C9 | C10 | N4 | C12 | 61.1° | 53.6° |
| C9 | C10 | N4 | C13 | 118.4° | 126.4° |
| C9 | C10 | N4 | H13 | 120.0° | 119.8° |
| C9 | C10 | N4 | H14 | 120.0° | 119.9° |
| C9 | C10 | H13 | H14 | 120.0° | 120.4° |
| C10 | C9 | H11 | H12 | 118.5° | 120.1° |
| C8 | C11 | C12 | H15 | 120.4° | 119.9° |
| C8 | C11 | C12 | H16 | 120.4° | 119.9° |
| C8 | C11 | C12 | N4 | 54.1° | 54.7° |
| C8 | C11 | H15 | H16 | 118.7° | 120.0° |
| C8 | C11 | C12 | H17 | 65.9° | 65.2° |
| C8 | C11 | C12 | H18 | 174.2° | 174.5° |
| C11 | C8 | C7 | H10 | 55.3° | 175.0° |
| C11 | C8 | C7 | H9 | 63.9° | 55.0° |
| C11 | C8 | C9 | H11 | 72.7° | 178.7° |
| C11 | C8 | C9 | H12 | 168.2° | 58.6° |
| C11 | C12 | N4 | H17 | 120.0° | 119.9° |
| C11 | C12 | N4 | H18 | 120.0° | 119.8° |
| C11 | C12 | N4 | C13 | 118.0° | 126.4° |
| C11 | C12 | N4 | C10 | 61.6° | 53.6° |
| C12 | C11 | H15 | H16 | 118.6° | 120.1° |
| C11 | C12 | H17 | H18 | 119.9° | 120.3° |
| C12 | N4 | C13 | C10 | 179.5° | 180.0° |
| C12 | N4 | C13 | O1 | 12.2° | 176.3° |
| C12 | N4 | C13 | C14 | 167.5° | 3.8° |
| C12 | N4 | C10 | H13 | 178.9° | 173.4° |
| C12 | N4 | C10 | H14 | 58.9° | 66.3° |
| N4 | C12 | C11 | H15 | 174.6° | 65.3° |
| N4 | C12 | C11 | H16 | 66.3° | 174.6° |
| N4 | C12 | H17 | H18 | 119.9° | 120.4° |
| N4 | C13 | O1 | C14 | 179.7° | 180.0° |
| N4 | C13 | C14 | C15 | 68.0° | 129.4° |
| N4 | C13 | C14 | C17 | 113.4° | 50.8° |
| C13 | N4 | C10 | H13 | 1.6° | 6.6° |
| C13 | N4 | C10 | H14 | 121.6° | 113.7° |
| C13 | N4 | C12 | H17 | 122.0° | 113.8° |
| C13 | N4 | C12 | H18 | 2.1° | 6.6° |
| O1 | C13 | C14 | C15 | 111.8° | 50.6° |
| O1 | C13 | C14 | C17 | 66.8° | 129.2° |
| O1 | C13 | N4 | C10 | 168.3° | 3.8° |
| C13 | C14 | C15 | C17 | 178.6° | 179.8° |
| C13 | C14 | C15 | C16 | 179.6° | 180.0° |
| C13 | C14 | C17 | C18 | 179.5° | 180.0° |
| C14 | C13 | N4 | C10 | 12.0° | 176.2° |
| C13 | C14 | C15 | H19 | 0.4° | 0.0° |
| C13 | C14 | C17 | H20 | 0.5° | 0.0° |
| C14 | C15 | C16 | H19 | 180.0° | 179.9° |
| C14 | C15 | C16 | CL1 | 179.6° | 180.0° |
| C15 | C14 | C17 | C18 | 0.9° | 0.2° |
| C14 | C15 | C16 | C19 | 0.7° | 0.0° |
| C15 | C14 | C17 | H20 | 179.1° | 179.7° |
| C15 | C16 | CL1 | C19 | 179.7° | 180.0° |
| C16 | C15 | C14 | C17 | 1.0° | 0.2° |
| C15 | C16 | C19 | C18 | 0.3° | 0.3° |
| C15 | C16 | C19 | F2 | 179.9° | 180.0° |
| CL1 | C16 | C19 | C18 | 180.0° | 179.7° |
| CL1 | C16 | C19 | F2 | 0.2° | 0.0° |
| CL1 | C16 | C15 | H19 | 0.3° | 0.1° |
| C14 | C17 | C18 | H20 | 180.0° | 180.0° |
| C14 | C17 | C18 | C19 | 0.5° | 0.0° |
| C17 | C14 | C15 | H19 | 179.1° | 179.8° |
| C14 | C17 | C18 | H21 | 179.5° | 179.9° |
| C17 | C18 | C19 | H21 | 180.0° | 180.0° |
| C17 | C18 | C19 | F2 | 180.0° | 180.0° |
| C17 | C18 | C19 | C16 | 0.2° | 0.3° |
| C18 | C19 | F2 | C16 | 179.9° | 179.7° |
| C19 | C18 | C17 | H20 | 179.5° | 180.0° |
| F2 | C19 | C18 | H21 | 0.0° | 0.0° |
| C19 | C16 | C15 | H19 | 179.4° | 179.9° |
| C16 | C19 | C18 | H21 | 179.8° | 179.7° |
| N4 | C10 | H13 | H14 | 119.9° | 120.3° |
| C10 | N4 | C12 | H17 | 58.4° | 66.2° |
| C10 | N4 | C12 | H18 | 178.4° | 173.4° |
| N4 | C10 | C9 | H11 | 67.2° | 174.6° |
| N4 | C10 | C9 | H12 | 173.8° | 65.4° |
| C5 | C2 | C1 | H1 | 90.0° | 90.3° |
| C5 | C2 | C1 | H2 | 30.0° | 29.7° |
| C5 | C2 | C1 | H3 | 150.0° | 149.7° |
| C5 | C2 | C3 | H4 | 179.9° | 179.8° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H13 | C10 | C9 | H11 | 52.9° | 65.6° |
| H13 | C10 | C9 | H12 | 66.2° | 54.5° |
| H14 | C10 | C9 | H11 | 172.9° | 54.8° |
| H14 | C10 | C9 | H12 | 53.8° | 174.8° |
| H15 | C11 | C12 | H17 | 54.6° | 174.9° |
| H15 | C11 | C12 | H18 | 65.4° | 54.5° |
| H16 | C11 | C12 | H17 | 173.7° | 54.7° |
| H16 | C11 | C12 | H18 | 53.8° | 65.6° |
| H20 | C17 | C18 | H21 | 0.5° | 0.0° |
| H6 | C6 | N3 | H8 | 164.9° | 176.0° |
| H7 | C6 | N3 | H8 | 45.3° | 64.0° |
| H10 | C7 | N3 | H8 | 177.7° | 64.0° |
| H9 | C7 | N3 | H8 | 58.5° | 176.0° |
