A1EMR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | N9 | sing | 1.46Å | 1.46Å | |
| C14 | N15 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| N9 | C8 | sing | 1.35Å | 1.34Å | |
| C8 | O17 | doub | 1.22Å | 1.23Å | |
| C8 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | N19 | sing | 1.31Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| N19 | C20 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C20 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.45Å | Aromatic |
| C20 | N21 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| N21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.36Å | |
| C2 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | N24 | sing | 1.40Å | 1.37Å | |
| N24 | C25 | sing | 1.46Å | 1.45Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C25 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| N21 | H13 | sing | 0.97Å | 1.00Å | |
| N24 | H14 | sing | 0.97Å | 1.00Å | |
| N9 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N13 | C14 | 115.4° | 120.9° |
| N13 | C12 | C11 | 123.9° | 119.1° |
| N13 | C12 | H9 | 118.0° | 120.5° |
| N13 | C14 | N15 | 126.8° | 121.7° |
| N13 | C14 | H10 | 116.6° | 119.2° |
| C12 | C11 | C10 | 121.0° | 120.8° |
| C12 | C11 | C16 | 114.4° | 118.4° |
| C11 | C12 | H9 | 118.0° | 120.5° |
| C11 | C10 | N9 | 113.3° | 109.5° |
| C10 | C11 | C16 | 120.8° | 120.8° |
| C11 | C10 | H1 | 108.5° | 109.5° |
| C11 | C10 | H2 | 108.5° | 109.5° |
| C10 | N9 | C8 | 121.9° | 120.0° |
| N9 | C10 | H1 | 108.5° | 109.5° |
| N9 | C10 | H2 | 108.5° | 109.5° |
| C10 | N9 | H15 | 119.0° | 120.0° |
| C14 | N15 | C16 | 115.5° | 120.9° |
| N15 | C14 | H10 | 116.6° | 119.1° |
| C11 | C16 | N15 | 123.9° | 119.0° |
| C11 | C16 | H3 | 118.0° | 120.4° |
| N15 | C16 | H3 | 118.1° | 120.5° |
| N9 | C8 | O17 | 122.2° | 120.0° |
| N9 | C8 | C7 | 117.0° | 120.0° |
| C8 | N9 | H15 | 119.1° | 120.0° |
| O17 | C8 | C7 | 120.7° | 120.0° |
| C8 | C7 | C18 | 121.5° | 120.5° |
| C8 | C7 | C6 | 120.1° | 120.6° |
| C18 | C7 | C6 | 118.4° | 119.0° |
| C7 | C18 | N19 | 124.7° | 121.2° |
| C7 | C18 | H4 | 117.6° | 119.4° |
| C7 | C6 | C5 | 119.1° | 118.1° |
| C7 | C6 | H12 | 120.5° | 120.9° |
| C18 | N19 | C20 | 115.0° | 122.0° |
| N19 | C18 | H4 | 117.7° | 119.4° |
| C6 | C5 | C20 | 116.8° | 119.7° |
| C6 | C5 | C4 | 136.7° | 133.7° |
| C5 | C6 | H12 | 120.5° | 121.0° |
| N19 | C20 | C5 | 126.1° | 120.0° |
| N19 | C20 | N21 | 124.5° | 131.8° |
| C20 | C5 | C4 | 106.4° | 106.6° |
| C5 | C20 | N21 | 109.5° | 108.2° |
| C5 | C4 | C3 | 134.3° | 133.6° |
| C5 | C4 | C22 | 106.1° | 106.3° |
| C20 | N21 | C22 | 108.8° | 110.5° |
| C20 | N21 | H13 | 125.6° | 124.7° |
| C3 | C4 | C22 | 119.6° | 120.1° |
| C4 | C3 | C2 | 118.2° | 119.9° |
| C4 | C3 | H11 | 120.9° | 120.1° |
| C4 | C22 | N21 | 109.2° | 108.4° |
| C4 | C22 | C23 | 120.6° | 119.3° |
| N21 | C22 | C23 | 130.2° | 132.3° |
| C22 | N21 | H13 | 125.6° | 124.8° |
| C3 | C2 | F1 | 118.1° | 119.9° |
| C3 | C2 | C26 | 123.7° | 120.3° |
| C2 | C3 | H11 | 120.9° | 120.1° |
| C22 | C23 | C26 | 119.3° | 120.0° |
| C22 | C23 | N24 | 119.0° | 120.0° |
| F1 | C2 | C26 | 118.2° | 119.8° |
| C2 | C26 | C23 | 118.5° | 120.4° |
| C2 | C26 | H8 | 120.7° | 119.8° |
| C26 | C23 | N24 | 121.6° | 120.0° |
| C23 | C26 | H8 | 120.8° | 119.8° |
| C23 | N24 | C25 | 122.5° | 120.0° |
| C23 | N24 | H14 | 106.1° | 120.0° |
| N24 | C25 | H5 | 109.5° | 109.5° |
| N24 | C25 | H6 | 109.4° | 109.5° |
| N24 | C25 | H7 | 109.5° | 109.5° |
| C25 | N24 | H14 | 106.1° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H5 | C25 | H6 | 109.5° | 109.4° |
| H5 | C25 | H7 | 109.5° | 109.5° |
| H6 | C25 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | C11 | H9 | 180.0° | 180.0° |
| N13 | C12 | C11 | C10 | 158.6° | 180.0° |
| C12 | N13 | C14 | N15 | 0.2° | 0.3° |
| N13 | C12 | C11 | C16 | 0.2° | 0.3° |
| C12 | N13 | C14 | H10 | 179.8° | 180.0° |
| C14 | N13 | C12 | C11 | 0.2° | 0.0° |
| N13 | C14 | N15 | H10 | 180.0° | 179.7° |
| N13 | C14 | N15 | C16 | 0.2° | 0.3° |
| C14 | N13 | C12 | H9 | 179.9° | 180.0° |
| C12 | C11 | C10 | C16 | 157.0° | 179.7° |
| C12 | C11 | C10 | N9 | 154.2° | 90.3° |
| C12 | C11 | C16 | N15 | 0.2° | 0.3° |
| C12 | C11 | C10 | H1 | 33.7° | 29.7° |
| C12 | C11 | C10 | H2 | 85.2° | 149.7° |
| C12 | C11 | C16 | H3 | 179.8° | 179.8° |
| C11 | C10 | N9 | H1 | 120.5° | 120.0° |
| C11 | C10 | N9 | H2 | 120.6° | 120.0° |
| C10 | C11 | C16 | N15 | 158.6° | 180.0° |
| C11 | C10 | N9 | C8 | 91.3° | 180.0° |
| C11 | C10 | H1 | H2 | 118.3° | 120.0° |
| C10 | C11 | C16 | H3 | 21.4° | 0.1° |
| C10 | C11 | C12 | H9 | 21.4° | 0.0° |
| C11 | C10 | N9 | H15 | 88.7° | 0.0° |
| N9 | C10 | C11 | C16 | 48.7° | 90.0° |
| C10 | N9 | C8 | H15 | 180.0° | 180.0° |
| C10 | N9 | C8 | O17 | 4.3° | 0.1° |
| C10 | N9 | C8 | C7 | 173.8° | 180.0° |
| N9 | C10 | H1 | H2 | 118.3° | 120.0° |
| C14 | N15 | C16 | C11 | 0.2° | 0.0° |
| C14 | N15 | C16 | H3 | 179.8° | 180.0° |
| C11 | C16 | N15 | H3 | 180.0° | 180.0° |
| C16 | C11 | C10 | H1 | 169.3° | 149.9° |
| C16 | C11 | C10 | H2 | 71.9° | 30.0° |
| C16 | C11 | C12 | H9 | 179.9° | 179.7° |
| C16 | N15 | C14 | H10 | 179.8° | 180.0° |
| N9 | C8 | O17 | C7 | 178.0° | 179.9° |
| N9 | C8 | C7 | C18 | 24.6° | 0.0° |
| N9 | C8 | C7 | C6 | 157.0° | 180.0° |
| C8 | N9 | C10 | H1 | 29.3° | 59.9° |
| C8 | N9 | C10 | H2 | 148.2° | 60.1° |
| O17 | C8 | C7 | C18 | 153.6° | 180.0° |
| O17 | C8 | C7 | C6 | 24.8° | 0.1° |
| O17 | C8 | N9 | H15 | 175.7° | 180.0° |
| C8 | C7 | C18 | C6 | 178.4° | 180.0° |
| C8 | C7 | C18 | N19 | 179.0° | 179.9° |
| C8 | C7 | C6 | C5 | 179.1° | 179.4° |
| C8 | C7 | C18 | H4 | 1.0° | 0.3° |
| C8 | C7 | C6 | H12 | 0.9° | 0.2° |
| C7 | C8 | N9 | H15 | 6.2° | 0.0° |
| C7 | C18 | N19 | H4 | 180.0° | 179.8° |
| C18 | C7 | C6 | C5 | 0.7° | 0.5° |
| C7 | C18 | N19 | C20 | 0.0° | 0.2° |
| C18 | C7 | C6 | H12 | 179.3° | 179.8° |
| C6 | C7 | C18 | N19 | 0.6° | 0.0° |
| C7 | C6 | C5 | H12 | 180.0° | 179.3° |
| C7 | C6 | C5 | C20 | 0.2° | 0.7° |
| C7 | C6 | C5 | C4 | 179.5° | 179.9° |
| C6 | C7 | C18 | H4 | 179.4° | 179.7° |
| C18 | N19 | C20 | C5 | 0.5° | 0.0° |
| C18 | N19 | C20 | N21 | 179.8° | 179.9° |
| C6 | C5 | C20 | N19 | 0.4° | 0.5° |
| C6 | C5 | C20 | C4 | 179.8° | 179.5° |
| C6 | C5 | C20 | N21 | 179.9° | 179.5° |
| C6 | C5 | C4 | C3 | 0.0° | 0.6° |
| C6 | C5 | C4 | C22 | 180.0° | 179.4° |
| N19 | C20 | C5 | N21 | 179.8° | 180.0° |
| N19 | C20 | C5 | C4 | 179.8° | 180.0° |
| N19 | C20 | N21 | C22 | 179.6° | 180.0° |
| C20 | N19 | C18 | H4 | 180.0° | 180.0° |
| N19 | C20 | N21 | H13 | 0.4° | 0.0° |
| C20 | C5 | C4 | C3 | 179.8° | 180.0° |
| C20 | C5 | C4 | C22 | 0.3° | 0.0° |
| C5 | C20 | N21 | C22 | 0.2° | 0.0° |
| C20 | C5 | C6 | H12 | 179.8° | 180.0° |
| C5 | C20 | N21 | H13 | 179.8° | 180.0° |
| C4 | C5 | C20 | N21 | 0.0° | 0.0° |
| C5 | C4 | C3 | C22 | 179.9° | 180.0° |
| C5 | C4 | C22 | N21 | 0.4° | 0.0° |
| C5 | C4 | C3 | C2 | 179.7° | 180.0° |
| C5 | C4 | C22 | C23 | 179.5° | 180.0° |
| C5 | C4 | C3 | H11 | 0.2° | 0.0° |
| C4 | C5 | C6 | H12 | 0.5° | 0.7° |
| C20 | N21 | C22 | C4 | 0.4° | 0.0° |
| C20 | N21 | C22 | H13 | 180.0° | 179.9° |
| C20 | N21 | C22 | C23 | 179.4° | 180.0° |
| C3 | C4 | C22 | N21 | 179.7° | 180.0° |
| C4 | C3 | C2 | H11 | 180.0° | 180.0° |
| C3 | C4 | C22 | C23 | 0.5° | 0.0° |
| C4 | C3 | C2 | F1 | 179.9° | 180.0° |
| C4 | C3 | C2 | C26 | 0.2° | 0.0° |
| C4 | C22 | N21 | C23 | 179.0° | 179.9° |
| C22 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C22 | C23 | C26 | 1.6° | 0.0° |
| C4 | C22 | C23 | N24 | 179.1° | 180.0° |
| C22 | C4 | C3 | H11 | 179.8° | 180.0° |
| C4 | C22 | N21 | H13 | 179.6° | 180.0° |
| N21 | C22 | C23 | C26 | 179.5° | 179.9° |
| N21 | C22 | C23 | N24 | 2.0° | 0.0° |
| C3 | C2 | F1 | C26 | 179.8° | 180.0° |
| C3 | C2 | C26 | C23 | 1.2° | 0.0° |
| C3 | C2 | C26 | H8 | 178.8° | 180.0° |
| C22 | C23 | C26 | C2 | 1.9° | 0.0° |
| C22 | C23 | C26 | N24 | 177.4° | 180.0° |
| C22 | C23 | N24 | C25 | 160.5° | 180.0° |
| C22 | C23 | C26 | H8 | 178.1° | 180.0° |
| C23 | C22 | N21 | H13 | 0.6° | 0.1° |
| C22 | C23 | N24 | H14 | 77.7° | 0.1° |
| F1 | C2 | C26 | C23 | 179.0° | 180.0° |
| F1 | C2 | C26 | H8 | 1.0° | 0.1° |
| F1 | C2 | C3 | H11 | 0.1° | 0.0° |
| C2 | C26 | C23 | H8 | 180.0° | 180.0° |
| C2 | C26 | C23 | N24 | 179.3° | 180.0° |
| C26 | C2 | C3 | H11 | 179.8° | 180.0° |
| C26 | C23 | N24 | C25 | 16.9° | 0.0° |
| C26 | C23 | N24 | H14 | 104.9° | 180.0° |
| C23 | N24 | C25 | H14 | 121.8° | 179.9° |
| C23 | N24 | C25 | H5 | 180.0° | 60.1° |
| C23 | N24 | C25 | H6 | 60.0° | 180.0° |
| C23 | N24 | C25 | H7 | 60.0° | 60.0° |
| N24 | C23 | C26 | H8 | 0.7° | 0.0° |
| N24 | C25 | H5 | H6 | 120.0° | 120.0° |
| N24 | C25 | H5 | H7 | 120.0° | 120.0° |
| N24 | C25 | H6 | H7 | 120.0° | 120.0° |
| H1 | C10 | N9 | H15 | 150.7° | 120.0° |
| H2 | C10 | N9 | H15 | 31.8° | 120.0° |
| H5 | C25 | H6 | H7 | 120.0° | 120.0° |
| H5 | C25 | N24 | H14 | 58.2° | 120.0° |
| H6 | C25 | N24 | H14 | 178.2° | 0.1° |
| H7 | C25 | N24 | H14 | 61.8° | 119.9° |
