A1EMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | N3 | sing | 1.46Å | 1.46Å | |
| N6 | C8 | sing | 1.38Å | 1.34Å | |
| N3 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| N3 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.34Å | 1.34Å | Aromatic |
| C12 | N4 | sing | 1.31Å | 1.38Å | Aromatic |
| C8 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C19 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| N4 | C10 | doub | 1.30Å | 1.31Å | Aromatic |
| C9 | C7 | doub | 1.34Å | 1.36Å | Aromatic |
| N2 | C7 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C10 | C4 | sing | 1.48Å | 1.47Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| C1 | C6 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C13 | sing | 1.48Å | 1.49Å | |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | F1 | sing | 1.35Å | 1.35Å | |
| C16 | N5 | doub | 1.32Å | 1.31Å | Aromatic |
| C17 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | N3 | C8 | 131.0° | 126.5° |
| C20 | N3 | C9 | 123.7° | 126.5° |
| N3 | C20 | H5 | 109.5° | 109.5° |
| N3 | C20 | H6 | 109.5° | 109.5° |
| N3 | C20 | H7 | 109.5° | 109.5° |
| N6 | C8 | N3 | 123.3° | 125.8° |
| N6 | C8 | N2 | 125.5° | 125.8° |
| C8 | N6 | H18 | 109.5° | 120.0° |
| C8 | N6 | H19 | 109.5° | 120.0° |
| C8 | N3 | C9 | 105.3° | 107.0° |
| N3 | C8 | N2 | 111.2° | 108.4° |
| N3 | C9 | C7 | 107.9° | 106.9° |
| N3 | C9 | H17 | 126.0° | 126.5° |
| C11 | C12 | N4 | 116.6° | 115.8° |
| C12 | C11 | C19 | 130.2° | 125.9° |
| C12 | C11 | S1 | 109.2° | 108.2° |
| C11 | C12 | H8 | 121.7° | 122.1° |
| C12 | N4 | C10 | 110.6° | 117.1° |
| N4 | C12 | H8 | 121.7° | 122.0° |
| C8 | N2 | C7 | 106.4° | 109.3° |
| C19 | C11 | S1 | 120.6° | 125.9° |
| C11 | C19 | H13 | 109.5° | 109.5° |
| C11 | C19 | H14 | 109.4° | 109.5° |
| C11 | C19 | H15 | 109.4° | 109.5° |
| C11 | S1 | C10 | 89.6° | 89.8° |
| N4 | C10 | S1 | 113.6° | 109.0° |
| N4 | C10 | C4 | 124.4° | 125.5° |
| C9 | C7 | N2 | 109.2° | 108.3° |
| C9 | C7 | C6 | 128.4° | 125.8° |
| C7 | C9 | H17 | 126.1° | 126.5° |
| N2 | C7 | C6 | 122.3° | 125.8° |
| S1 | C10 | C4 | 122.0° | 125.5° |
| C10 | C4 | C5 | 121.8° | 119.7° |
| C10 | C4 | N1 | 116.4° | 119.6° |
| C7 | C6 | C1 | 114.0° | 109.5° |
| C7 | C6 | H2 | 108.3° | 109.5° |
| C7 | C6 | H3 | 108.3° | 109.5° |
| C5 | C4 | N1 | 121.7° | 120.7° |
| C4 | C5 | C1 | 119.9° | 119.2° |
| C4 | C5 | H1 | 120.1° | 120.4° |
| C4 | N1 | C3 | 118.7° | 121.4° |
| C5 | C1 | C6 | 121.6° | 120.7° |
| C5 | C1 | C2 | 117.9° | 118.6° |
| C1 | C5 | H1 | 120.1° | 120.4° |
| N1 | C3 | C2 | 121.7° | 120.7° |
| N1 | C3 | C13 | 117.0° | 119.6° |
| C6 | C1 | C2 | 120.5° | 120.7° |
| C1 | C6 | H2 | 108.3° | 109.5° |
| C1 | C6 | H3 | 108.3° | 109.5° |
| C1 | C2 | C3 | 120.1° | 119.3° |
| C1 | C2 | H16 | 119.9° | 120.4° |
| C15 | C14 | C13 | 120.6° | 118.4° |
| C14 | C15 | C16 | 116.3° | 119.2° |
| C14 | C15 | H4 | 121.8° | 120.4° |
| C15 | C14 | H9 | 119.7° | 120.8° |
| C14 | C13 | C3 | 120.2° | 120.5° |
| C14 | C13 | C17 | 118.1° | 119.0° |
| C13 | C14 | H9 | 119.7° | 120.8° |
| C2 | C3 | C13 | 121.3° | 119.7° |
| C3 | C2 | H16 | 120.0° | 120.3° |
| C3 | C13 | C17 | 121.6° | 120.5° |
| C15 | C16 | F1 | 118.7° | 119.5° |
| C15 | C16 | N5 | 125.4° | 121.0° |
| C16 | C15 | H4 | 121.9° | 120.3° |
| C13 | C17 | N5 | 120.7° | 120.6° |
| C13 | C17 | C18 | 123.1° | 119.7° |
| F1 | C16 | N5 | 115.9° | 119.5° |
| C16 | N5 | C17 | 118.9° | 121.8° |
| N5 | C17 | C18 | 116.2° | 119.7° |
| C17 | C18 | H10 | 109.5° | 109.5° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H5 | C20 | H6 | 109.4° | 109.5° |
| H5 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H10 | C18 | H11 | 109.4° | 109.4° |
| H10 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.4° |
| H13 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H18 | N6 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | N3 | C8 | N6 | 0.3° | 0.3° |
| C20 | N3 | C8 | C9 | 179.6° | 179.7° |
| C20 | N3 | C8 | N2 | 179.9° | 179.8° |
| C20 | N3 | C9 | C7 | 179.6° | 179.8° |
| N3 | C20 | H5 | H6 | 120.0° | 120.0° |
| N3 | C20 | H5 | H7 | 120.0° | 120.0° |
| N3 | C20 | H6 | H7 | 120.0° | 120.0° |
| C20 | N3 | C9 | H17 | 0.4° | 0.3° |
| N6 | C8 | N3 | N2 | 179.7° | 179.9° |
| N6 | C8 | N3 | C9 | 179.2° | 180.0° |
| N6 | C8 | N2 | C7 | 179.7° | 180.0° |
| C8 | N6 | H18 | H19 | 120.0° | 179.9° |
| C8 | N3 | C9 | C7 | 0.8° | 0.1° |
| N3 | C8 | N2 | C7 | 0.0° | 0.0° |
| C8 | N3 | C20 | H5 | 180.0° | 90.0° |
| C8 | N3 | C20 | H6 | 60.0° | 150.1° |
| C8 | N3 | C20 | H7 | 60.0° | 30.1° |
| C8 | N3 | C9 | H17 | 179.2° | 180.0° |
| N3 | C8 | N6 | H18 | 179.6° | 0.1° |
| N3 | C8 | N6 | H19 | 59.7° | 180.0° |
| C9 | N3 | C8 | N2 | 0.5° | 0.0° |
| N3 | C9 | C7 | H17 | 180.0° | 179.9° |
| N3 | C9 | C7 | N2 | 0.8° | 0.0° |
| N3 | C9 | C7 | C6 | 179.9° | 180.0° |
| C9 | N3 | C20 | H5 | 0.5° | 89.7° |
| C9 | N3 | C20 | H6 | 120.5° | 30.3° |
| C9 | N3 | C20 | H7 | 119.5° | 150.3° |
| C11 | C12 | N4 | H8 | 180.0° | 179.5° |
| C12 | C11 | C19 | S1 | 179.9° | 179.5° |
| C11 | C12 | N4 | C10 | 4.0° | 0.4° |
| C12 | C11 | S1 | C10 | 4.5° | 0.4° |
| C12 | C11 | C19 | H13 | 179.9° | 179.5° |
| C12 | C11 | C19 | H14 | 60.1° | 60.5° |
| C12 | C11 | C19 | H15 | 59.9° | 59.5° |
| N4 | C12 | C11 | C19 | 174.1° | 179.9° |
| N4 | C12 | C11 | S1 | 5.8° | 0.5° |
| C12 | N4 | C10 | S1 | 0.2° | 0.0° |
| C12 | N4 | C10 | C4 | 178.5° | 179.7° |
| C8 | N2 | C7 | C9 | 0.5° | 0.0° |
| C8 | N2 | C7 | C6 | 179.6° | 179.9° |
| N2 | C8 | N6 | H18 | 0.0° | 179.9° |
| N2 | C8 | N6 | H19 | 120.0° | 0.1° |
| C19 | C11 | S1 | C10 | 175.4° | 180.0° |
| C19 | C11 | C12 | H8 | 5.8° | 0.4° |
| C11 | C19 | H13 | H14 | 120.0° | 120.0° |
| C11 | C19 | H13 | H15 | 120.0° | 120.0° |
| C11 | C19 | H14 | H15 | 120.0° | 120.0° |
| C11 | S1 | C10 | N4 | 2.5° | 0.3° |
| C11 | S1 | C10 | C4 | 178.7° | 180.0° |
| S1 | C11 | C12 | H8 | 174.3° | 180.0° |
| S1 | C11 | C19 | H13 | 0.0° | 0.0° |
| S1 | C11 | C19 | H14 | 120.0° | 120.0° |
| S1 | C11 | C19 | H15 | 120.0° | 120.0° |
| N4 | C10 | S1 | C4 | 178.8° | 179.7° |
| N4 | C10 | C4 | C5 | 16.3° | 0.3° |
| N4 | C10 | C4 | N1 | 163.6° | 179.7° |
| C10 | N4 | C12 | H8 | 176.0° | 179.8° |
| C9 | C7 | N2 | C6 | 179.2° | 179.9° |
| C9 | C7 | C6 | C1 | 100.4° | 124.9° |
| C9 | C7 | C6 | H2 | 20.2° | 115.0° |
| C9 | C7 | C6 | H3 | 138.9° | 4.9° |
| N2 | C7 | C6 | C1 | 80.5° | 55.0° |
| N2 | C7 | C6 | H2 | 158.8° | 65.1° |
| N2 | C7 | C6 | H3 | 40.1° | 175.0° |
| N2 | C7 | C9 | H17 | 179.2° | 179.9° |
| S1 | C10 | C4 | C5 | 165.1° | 180.0° |
| S1 | C10 | C4 | N1 | 15.1° | 0.0° |
| C10 | C4 | C5 | N1 | 179.8° | 180.0° |
| C10 | C4 | C5 | C1 | 179.9° | 180.0° |
| C10 | C4 | N1 | C3 | 179.7° | 180.0° |
| C10 | C4 | C5 | H1 | 0.1° | 0.0° |
| C7 | C6 | C1 | C5 | 68.1° | 90.0° |
| C7 | C6 | C1 | H2 | 120.7° | 120.0° |
| C7 | C6 | C1 | H3 | 120.7° | 120.0° |
| C7 | C6 | C1 | C2 | 112.0° | 90.0° |
| C7 | C6 | H2 | H3 | 117.9° | 120.0° |
| C6 | C7 | C9 | H17 | 0.1° | 0.1° |
| C4 | C5 | C1 | H1 | 180.0° | 180.0° |
| C5 | C4 | N1 | C3 | 0.1° | 0.0° |
| C4 | C5 | C1 | C6 | 179.7° | 180.0° |
| C4 | C5 | C1 | C2 | 0.2° | 0.1° |
| N1 | C4 | C5 | C1 | 0.1° | 0.1° |
| C4 | N1 | C3 | C2 | 0.3° | 0.0° |
| C4 | N1 | C3 | C13 | 179.5° | 180.0° |
| N1 | C4 | C5 | H1 | 179.9° | 180.0° |
| C5 | C1 | C6 | C2 | 179.8° | 180.0° |
| C5 | C1 | C2 | C3 | 0.0° | 0.0° |
| C5 | C1 | C6 | H2 | 52.5° | 30.0° |
| C5 | C1 | C6 | H3 | 171.2° | 149.9° |
| C5 | C1 | C2 | H16 | 180.0° | 179.9° |
| N1 | C3 | C2 | C1 | 0.2° | 0.0° |
| N1 | C3 | C13 | C14 | 69.0° | 132.0° |
| N1 | C3 | C2 | C13 | 179.9° | 180.0° |
| N1 | C3 | C13 | C17 | 111.5° | 47.7° |
| N1 | C3 | C2 | H16 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 179.8° | 180.0° |
| C6 | C1 | C5 | H1 | 0.3° | 0.0° |
| C1 | C6 | H2 | H3 | 117.9° | 120.0° |
| C6 | C1 | C2 | H16 | 0.2° | 0.0° |
| C1 | C2 | C3 | H16 | 180.0° | 180.0° |
| C1 | C2 | C3 | C13 | 179.6° | 180.0° |
| C2 | C1 | C5 | H1 | 179.8° | 180.0° |
| C2 | C1 | C6 | H2 | 127.3° | 150.0° |
| C2 | C1 | C6 | H3 | 8.6° | 30.0° |
| C15 | C14 | C13 | H9 | 180.0° | 180.0° |
| C15 | C14 | C13 | C3 | 179.2° | 179.7° |
| C14 | C15 | C16 | H4 | 180.0° | 180.0° |
| C15 | C14 | C13 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | F1 | 179.2° | 179.9° |
| C14 | C15 | C16 | N5 | 0.3° | 0.0° |
| C14 | C13 | C3 | C2 | 110.8° | 48.0° |
| C14 | C13 | C3 | C17 | 179.4° | 179.7° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | C13 | C17 | N5 | 0.1° | 0.1° |
| C14 | C13 | C17 | C18 | 179.8° | 180.0° |
| C13 | C14 | C15 | H4 | 179.5° | 180.0° |
| C2 | C3 | C13 | C17 | 68.6° | 132.3° |
| C3 | C13 | C17 | N5 | 179.6° | 179.7° |
| C3 | C13 | C17 | C18 | 0.7° | 0.3° |
| C3 | C13 | C14 | H9 | 0.8° | 0.3° |
| C13 | C3 | C2 | H16 | 0.4° | 0.0° |
| C15 | C16 | F1 | N5 | 179.5° | 179.9° |
| C15 | C16 | N5 | C17 | 0.1° | 0.0° |
| C16 | C15 | C14 | H9 | 179.6° | 180.0° |
| C13 | C17 | N5 | C16 | 0.3° | 0.0° |
| C13 | C17 | N5 | C18 | 179.7° | 180.0° |
| C17 | C13 | C14 | H9 | 179.8° | 179.9° |
| C13 | C17 | C18 | H10 | 179.7° | 84.7° |
| C13 | C17 | C18 | H11 | 59.7° | 155.4° |
| C13 | C17 | C18 | H12 | 60.3° | 35.4° |
| F1 | C16 | N5 | C17 | 179.6° | 179.9° |
| F1 | C16 | C15 | H4 | 0.8° | 0.1° |
| C16 | N5 | C17 | C18 | 180.0° | 180.0° |
| N5 | C16 | C15 | H4 | 179.7° | 180.0° |
| N5 | C17 | C18 | H10 | 0.0° | 95.4° |
| N5 | C17 | C18 | H11 | 120.0° | 24.6° |
| N5 | C17 | C18 | H12 | 120.0° | 144.6° |
| C17 | C18 | H10 | H11 | 120.0° | 120.0° |
| C17 | C18 | H10 | H12 | 120.0° | 120.0° |
| C17 | C18 | H11 | H12 | 120.0° | 120.1° |
| H4 | C15 | C14 | H9 | 0.4° | 0.0° |
| H5 | C20 | H6 | H7 | 120.0° | 120.0° |
| H10 | C18 | H11 | H12 | 120.0° | 120.0° |
| H13 | C19 | H14 | H15 | 120.0° | 120.0° |
