A1EMX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C17 | sing | 1.48Å | 1.50Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| N9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C24 | sing | 1.51Å | 1.51Å | |
| C21 | O23 | sing | 1.36Å | 1.36Å | |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.46Å | 1.46Å | Aromatic |
| C11 | N12 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| N12 | C13 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.51Å | |
| C13 | N14 | doub | 1.32Å | 1.32Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| O23 | H15 | sing | 0.97Å | 0.95Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N3 | C2 | 122.2° | 121.9° |
| N3 | C4 | C5 | 122.0° | 121.5° |
| N3 | C4 | H1 | 119.0° | 119.2° |
| N3 | C2 | N9 | 132.9° | 132.8° |
| N3 | C2 | C1 | 119.6° | 120.0° |
| C4 | C5 | C17 | 121.1° | 120.4° |
| C4 | C5 | C6 | 117.9° | 119.1° |
| C5 | C4 | H1 | 119.0° | 119.3° |
| C25 | C18 | C19 | 118.7° | 120.0° |
| C25 | C18 | C17 | 121.0° | 120.0° |
| C18 | C25 | H16 | 109.5° | 109.4° |
| C18 | C25 | H17 | 109.4° | 109.5° |
| C18 | C25 | H18 | 109.5° | 109.4° |
| C19 | C18 | C17 | 120.3° | 120.0° |
| C18 | C19 | C20 | 120.4° | 120.1° |
| C18 | C19 | H14 | 119.8° | 119.9° |
| C18 | C17 | C5 | 120.5° | 120.1° |
| C18 | C17 | C22 | 118.9° | 119.9° |
| C19 | C20 | C21 | 120.3° | 120.2° |
| C19 | C20 | H5 | 119.8° | 119.8° |
| C20 | C19 | H14 | 119.8° | 120.0° |
| N9 | C2 | C1 | 107.4° | 107.2° |
| C2 | N9 | C8 | 110.4° | 110.0° |
| C2 | N9 | H9 | 124.8° | 125.0° |
| C2 | C1 | C6 | 119.7° | 119.5° |
| C2 | C1 | C7 | 106.1° | 106.5° |
| C17 | C5 | C6 | 121.0° | 120.5° |
| C5 | C17 | C22 | 120.6° | 120.1° |
| C5 | C6 | C1 | 118.6° | 118.0° |
| C5 | C6 | H2 | 120.7° | 121.0° |
| C17 | C22 | C21 | 120.1° | 119.8° |
| C17 | C22 | C24 | 119.4° | 120.1° |
| N9 | C8 | C10 | 125.4° | 125.2° |
| N9 | C8 | C7 | 108.8° | 109.6° |
| C8 | N9 | H9 | 124.8° | 125.0° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C20 | C21 | O23 | 118.2° | 120.0° |
| C21 | C20 | H5 | 119.8° | 119.9° |
| C21 | C22 | C24 | 120.5° | 120.1° |
| C22 | C21 | O23 | 121.8° | 120.0° |
| C22 | C24 | H6 | 109.5° | 109.5° |
| C22 | C24 | H7 | 109.4° | 109.4° |
| C22 | C24 | H8 | 109.5° | 109.4° |
| C21 | O23 | H15 | 109.5° | 114.0° |
| C6 | C1 | C7 | 134.2° | 134.0° |
| C1 | C6 | H2 | 120.7° | 121.0° |
| C1 | C7 | C8 | 107.3° | 106.8° |
| C1 | C7 | H3 | 126.4° | 126.6° |
| N12 | C11 | C10 | 119.7° | 119.0° |
| C11 | N12 | C13 | 121.1° | 121.0° |
| N12 | C11 | H10 | 120.1° | 120.5° |
| C11 | C10 | C8 | 121.4° | 121.0° |
| C11 | C10 | C15 | 117.0° | 118.1° |
| C10 | C11 | H10 | 120.1° | 120.5° |
| C10 | C8 | C7 | 125.9° | 125.2° |
| C8 | C10 | C15 | 121.6° | 121.0° |
| C8 | C7 | H3 | 126.3° | 126.6° |
| N12 | C13 | C16 | 119.3° | 119.0° |
| N12 | C13 | N14 | 121.5° | 122.1° |
| C10 | C15 | N14 | 119.3° | 118.9° |
| C10 | C15 | H4 | 120.3° | 120.5° |
| C16 | C13 | N14 | 119.1° | 119.0° |
| C13 | C16 | H11 | 109.5° | 109.4° |
| C13 | C16 | H12 | 109.5° | 109.5° |
| C13 | C16 | H13 | 109.5° | 109.4° |
| C13 | N14 | C15 | 121.4° | 121.0° |
| N14 | C15 | H4 | 120.4° | 120.6° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| H6 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H16 | C25 | H18 | 109.4° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C4 | N3 | C2 | N9 | 179.9° | 179.9° |
| C4 | N3 | C2 | C1 | 0.3° | 0.0° |
| N3 | C4 | C5 | C17 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| N3 | C2 | N9 | C1 | 179.9° | 179.9° |
| N3 | C2 | N9 | C8 | 180.0° | 179.9° |
| N3 | C2 | C1 | C6 | 0.1° | 0.0° |
| N3 | C2 | C1 | C7 | 180.0° | 180.0° |
| C2 | N3 | C4 | H1 | 179.8° | 180.0° |
| N3 | C2 | N9 | H9 | 0.0° | 0.1° |
| C4 | C5 | C17 | C18 | 83.5° | 115.3° |
| C4 | C5 | C17 | C6 | 179.9° | 180.0° |
| C4 | C5 | C17 | C22 | 96.7° | 65.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C4 | C5 | C6 | H2 | 179.8° | 179.9° |
| C25 | C18 | C19 | C17 | 179.8° | 180.0° |
| C25 | C18 | C19 | C20 | 179.6° | 180.0° |
| C25 | C18 | C17 | C5 | 0.4° | 0.0° |
| C25 | C18 | C17 | C22 | 179.8° | 179.7° |
| C25 | C18 | C19 | H14 | 0.4° | 0.1° |
| C18 | C25 | H16 | H17 | 120.0° | 120.0° |
| C18 | C25 | H16 | H18 | 120.0° | 120.0° |
| C18 | C25 | H17 | H18 | 120.0° | 120.0° |
| C18 | C19 | C20 | H14 | 180.0° | 179.9° |
| C19 | C18 | C17 | C5 | 179.8° | 180.0° |
| C19 | C18 | C17 | C22 | 0.0° | 0.3° |
| C18 | C19 | C20 | C21 | 0.4° | 0.3° |
| C18 | C19 | C20 | H5 | 179.6° | 180.0° |
| C19 | C18 | C25 | H16 | 89.9° | 90.0° |
| C19 | C18 | C25 | H17 | 150.1° | 150.0° |
| C19 | C18 | C25 | H18 | 30.1° | 30.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C5 | C22 | 179.8° | 179.6° |
| C18 | C17 | C5 | C6 | 96.3° | 64.7° |
| C18 | C17 | C22 | C21 | 0.0° | 0.3° |
| C18 | C17 | C22 | C24 | 179.7° | 179.7° |
| C17 | C18 | C19 | H14 | 179.8° | 180.0° |
| C17 | C18 | C25 | H16 | 89.9° | 90.0° |
| C17 | C18 | C25 | H17 | 30.1° | 30.0° |
| C17 | C18 | C25 | H18 | 150.1° | 150.0° |
| C19 | C20 | C21 | H5 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.4° | 0.3° |
| C19 | C20 | C21 | O23 | 179.8° | 179.7° |
| C2 | N9 | C8 | H9 | 180.0° | 180.0° |
| N9 | C2 | C1 | C6 | 180.0° | 179.9° |
| N9 | C2 | C1 | C7 | 0.1° | 0.1° |
| C2 | N9 | C8 | C10 | 179.9° | 180.0° |
| C2 | N9 | C8 | C7 | 0.2° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C1 | C2 | N9 | C8 | 0.2° | 0.0° |
| C2 | C1 | C6 | C7 | 180.0° | 180.0° |
| C2 | C1 | C7 | C8 | 0.1° | 0.1° |
| C2 | C1 | C6 | H2 | 179.9° | 179.9° |
| C2 | C1 | C7 | H3 | 179.9° | 180.0° |
| C1 | C2 | N9 | H9 | 179.9° | 180.0° |
| C5 | C17 | C22 | C21 | 179.8° | 180.0° |
| C5 | C17 | C22 | C24 | 0.1° | 0.1° |
| C17 | C5 | C6 | C1 | 179.9° | 179.9° |
| C17 | C5 | C4 | H1 | 0.1° | 0.0° |
| C17 | C5 | C6 | H2 | 0.1° | 0.1° |
| C6 | C5 | C17 | C22 | 83.4° | 114.9° |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C5 | C6 | C1 | C7 | 179.8° | 179.9° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C17 | C22 | C21 | C20 | 0.1° | 0.0° |
| C17 | C22 | C21 | C24 | 179.7° | 179.9° |
| C17 | C22 | C21 | O23 | 179.9° | 180.0° |
| C17 | C22 | C24 | H6 | 90.2° | 90.0° |
| C17 | C22 | C24 | H7 | 149.8° | 150.0° |
| C17 | C22 | C24 | H8 | 29.9° | 30.0° |
| N9 | C8 | C7 | C1 | 0.2° | 0.1° |
| N9 | C8 | C10 | C11 | 4.6° | 179.7° |
| N9 | C8 | C10 | C7 | 179.9° | 179.9° |
| N9 | C8 | C10 | C15 | 175.5° | 0.0° |
| N9 | C8 | C7 | H3 | 179.8° | 180.0° |
| C20 | C21 | C22 | O23 | 179.8° | 180.0° |
| C20 | C21 | C22 | C24 | 179.8° | 180.0° |
| C21 | C20 | C19 | H14 | 179.6° | 179.6° |
| C20 | C21 | O23 | H15 | 180.0° | 90.0° |
| C22 | C21 | C20 | H5 | 179.7° | 180.0° |
| C21 | C22 | C24 | H6 | 90.1° | 90.0° |
| C21 | C22 | C24 | H7 | 29.9° | 30.0° |
| C21 | C22 | C24 | H8 | 149.8° | 150.0° |
| C22 | C21 | O23 | H15 | 0.2° | 90.0° |
| C24 | C22 | C21 | O23 | 0.4° | 0.1° |
| C22 | C24 | H6 | H7 | 120.0° | 120.0° |
| C22 | C24 | H6 | H8 | 120.0° | 120.0° |
| C22 | C24 | H7 | H8 | 120.0° | 120.0° |
| O23 | C21 | C20 | H5 | 0.1° | 0.0° |
| C6 | C1 | C7 | C8 | 179.9° | 179.9° |
| C6 | C1 | C7 | H3 | 0.1° | 0.0° |
| C1 | C7 | C8 | C10 | 179.9° | 179.9° |
| C1 | C7 | C8 | H3 | 180.0° | 179.8° |
| C7 | C1 | C6 | H2 | 0.2° | 0.1° |
| N12 | C11 | C10 | H10 | 180.0° | 179.9° |
| N12 | C11 | C10 | C8 | 179.9° | 180.0° |
| N12 | C11 | C10 | C15 | 0.2° | 0.2° |
| C11 | N12 | C13 | C16 | 179.9° | 180.0° |
| C11 | N12 | C13 | N14 | 0.2° | 0.4° |
| C11 | C10 | C8 | C15 | 179.9° | 179.8° |
| C11 | C10 | C8 | C7 | 175.3° | 0.2° |
| C10 | C11 | N12 | C13 | 0.3° | 0.1° |
| C11 | C10 | C15 | N14 | 0.0° | 0.2° |
| C11 | C10 | C15 | H4 | 180.0° | 179.8° |
| C8 | C10 | C15 | N14 | 179.9° | 180.0° |
| C10 | C8 | C7 | H3 | 0.1° | 0.1° |
| C8 | C10 | C15 | H4 | 0.1° | 0.0° |
| C10 | C8 | N9 | H9 | 0.1° | 0.0° |
| C8 | C10 | C11 | H10 | 0.1° | 0.1° |
| C7 | C8 | C10 | C15 | 4.6° | 180.0° |
| C7 | C8 | N9 | H9 | 179.8° | 179.9° |
| N12 | C13 | C16 | N14 | 179.9° | 179.6° |
| N12 | C13 | N14 | C15 | 0.1° | 0.4° |
| C13 | N12 | C11 | H10 | 179.7° | 180.0° |
| N12 | C13 | C16 | H11 | 0.0° | 90.0° |
| N12 | C13 | C16 | H12 | 120.0° | 150.0° |
| N12 | C13 | C16 | H13 | 120.0° | 30.0° |
| C10 | C15 | N14 | C13 | 0.0° | 0.1° |
| C10 | C15 | N14 | H4 | 180.0° | 180.0° |
| C15 | C10 | C11 | H10 | 179.8° | 179.7° |
| C16 | C13 | N14 | C15 | 180.0° | 180.0° |
| C13 | C16 | H11 | H12 | 120.0° | 120.0° |
| C13 | C16 | H11 | H13 | 120.0° | 120.0° |
| C13 | C16 | H12 | H13 | 120.0° | 120.0° |
| C13 | N14 | C15 | H4 | 180.0° | 180.0° |
| N14 | C13 | C16 | H11 | 179.9° | 90.3° |
| N14 | C13 | C16 | H12 | 59.9° | 29.6° |
| N14 | C13 | C16 | H13 | 60.1° | 149.7° |
| H5 | C20 | C19 | H14 | 0.4° | 0.0° |
| H6 | C24 | H7 | H8 | 120.0° | 120.1° |
| H11 | C16 | H12 | H13 | 120.0° | 120.1° |
| H16 | C25 | H17 | H18 | 120.0° | 120.0° |
