A7A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| N4 | C23 | doub | 1.32Å | 1.36Å | Aromatic |
| O | C19 | sing | 1.43Å | 1.39Å | |
| C20 | C19 | sing | 1.51Å | 1.50Å | |
| C20 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C8 | doub | 1.30Å | 1.34Å | Aromatic |
| C19 | C8 | sing | 1.51Å | 1.47Å | |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | N | sing | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | N | sing | 1.38Å | 1.33Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N | C7 | sing | 1.47Å | 1.48Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C25 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.41Å | |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | C18 | doub | 1.36Å | 1.40Å | Aromatic |
| C6 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | N2 | doub | 1.31Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | N3 | sing | 1.35Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| N3 | C17 | sing | 1.46Å | 1.48Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | N4 | 120.0° | 120.8° |
| C22 | C21 | C20 | 120.4° | 119.2° |
| C21 | C22 | H5 | 120.0° | 119.6° |
| C22 | C21 | H6 | 119.8° | 120.4° |
| C22 | N4 | C23 | 120.7° | 121.7° |
| N4 | C22 | H5 | 120.0° | 119.7° |
| C21 | C20 | C19 | 120.3° | 120.8° |
| C21 | C20 | C24 | 118.2° | 118.4° |
| C20 | C21 | H6 | 119.8° | 120.4° |
| N4 | C23 | C24 | 120.8° | 120.8° |
| N4 | C23 | H4 | 119.6° | 119.6° |
| O | C19 | C20 | 108.0° | 109.4° |
| O | C19 | C8 | 109.1° | 109.5° |
| C19 | O | H1 | 109.5° | 114.0° |
| O | C19 | H2 | 112.3° | 109.5° |
| C19 | C20 | C24 | 121.2° | 120.8° |
| C20 | C19 | C8 | 105.3° | 109.4° |
| C20 | C19 | H2 | 110.7° | 109.5° |
| C20 | C24 | C23 | 120.0° | 119.1° |
| C20 | C24 | H3 | 120.0° | 120.4° |
| C23 | C24 | H3 | 120.0° | 120.4° |
| C24 | C23 | H4 | 119.6° | 119.6° |
| C9 | N1 | C8 | 107.3° | 109.7° |
| N1 | C9 | C10 | 132.0° | 133.4° |
| N1 | C9 | C14 | 108.6° | 106.9° |
| N1 | C8 | C19 | 123.3° | 125.0° |
| N1 | C8 | N | 108.9° | 110.1° |
| C19 | C8 | N | 127.3° | 125.0° |
| C8 | C19 | H2 | 111.1° | 109.5° |
| C9 | C10 | C11 | 120.5° | 120.1° |
| C10 | C9 | C14 | 119.4° | 119.7° |
| C9 | C10 | H20 | 119.7° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.6° |
| C10 | C11 | H19 | 119.7° | 119.7° |
| C11 | C10 | H20 | 119.8° | 119.9° |
| C9 | C14 | N | 106.9° | 106.0° |
| C9 | C14 | C13 | 120.3° | 120.0° |
| C8 | N | C14 | 108.2° | 107.3° |
| C8 | N | C7 | 126.8° | 126.3° |
| C11 | C12 | C13 | 119.5° | 120.2° |
| C11 | C12 | C15 | 118.6° | 119.9° |
| C12 | C11 | H19 | 119.7° | 119.7° |
| N | C14 | C13 | 132.8° | 134.0° |
| C14 | N | C7 | 124.8° | 126.4° |
| C14 | C13 | C12 | 119.7° | 119.6° |
| C14 | C13 | H18 | 120.2° | 120.2° |
| N | C7 | C6 | 113.4° | 109.4° |
| N | C7 | H7 | 108.5° | 109.4° |
| N | C7 | H8 | 108.5° | 109.5° |
| C | C1 | C25 | 121.9° | 120.0° |
| C | C1 | C2 | 118.4° | 120.0° |
| C1 | C | H15 | 109.5° | 109.4° |
| C1 | C | H16 | 109.4° | 109.5° |
| C1 | C | H17 | 109.5° | 109.4° |
| C1 | C25 | C6 | 119.7° | 120.0° |
| C25 | C1 | C2 | 119.7° | 120.0° |
| C1 | C25 | H14 | 120.2° | 120.0° |
| C25 | C6 | C7 | 122.2° | 120.0° |
| C25 | C6 | C4 | 119.8° | 120.0° |
| C6 | C25 | H14 | 120.2° | 120.0° |
| C13 | C12 | C15 | 121.8° | 119.9° |
| C12 | C13 | H18 | 120.2° | 120.2° |
| C12 | C15 | C16 | 125.8° | 126.2° |
| C12 | C15 | C18 | 127.3° | 126.2° |
| C1 | C2 | C3 | 120.2° | 119.9° |
| C1 | C2 | H13 | 119.9° | 120.0° |
| C7 | C6 | C4 | 118.0° | 120.0° |
| C6 | C7 | H7 | 108.5° | 109.5° |
| C6 | C7 | H8 | 108.5° | 109.5° |
| C16 | C15 | C18 | 106.9° | 107.5° |
| C15 | C16 | N2 | 108.6° | 108.1° |
| C15 | C16 | H25 | 125.7° | 126.0° |
| C15 | C18 | N3 | 107.0° | 107.6° |
| C15 | C18 | H21 | 126.5° | 126.2° |
| C6 | C4 | C3 | 119.9° | 119.9° |
| C6 | C4 | C5 | 120.2° | 120.0° |
| C16 | N2 | N3 | 105.6° | 108.5° |
| N2 | C16 | H25 | 125.7° | 125.9° |
| C2 | C3 | C4 | 120.6° | 120.1° |
| C2 | C3 | H12 | 119.7° | 120.0° |
| C3 | C2 | H13 | 119.9° | 120.0° |
| C18 | N3 | N2 | 111.9° | 108.2° |
| C18 | N3 | C17 | 133.3° | 125.9° |
| N3 | C18 | H21 | 126.5° | 126.2° |
| N2 | N3 | C17 | 114.9° | 125.8° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C4 | C3 | H12 | 119.7° | 119.9° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H10 | 109.5° | 109.4° |
| C4 | C5 | H11 | 109.5° | 109.5° |
| N3 | C17 | H22 | 109.5° | 109.5° |
| N3 | C17 | H23 | 109.4° | 109.5° |
| N3 | C17 | H24 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.4° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.4° |
| H9 | C5 | H11 | 109.4° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.4° |
| H16 | C | H17 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| H22 | C17 | H24 | 109.5° | 109.5° |
| H23 | C17 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | N4 | H5 | 180.0° | 179.5° |
| C22 | C21 | C20 | H6 | 180.0° | 179.6° |
| C21 | C22 | N4 | C23 | 0.9° | 0.3° |
| C22 | C21 | C20 | C19 | 175.4° | 179.8° |
| C22 | C21 | C20 | C24 | 1.7° | 0.5° |
| N4 | C22 | C21 | C20 | 0.2° | 0.5° |
| C22 | N4 | C23 | C24 | 0.4° | 0.1° |
| C22 | N4 | C23 | H4 | 179.5° | 180.0° |
| N4 | C22 | C21 | H6 | 179.8° | 180.0° |
| C21 | C20 | C19 | O | 60.1° | 35.2° |
| C21 | C20 | C19 | C24 | 173.5° | 179.8° |
| C21 | C20 | C24 | C23 | 2.1° | 0.3° |
| C21 | C20 | C19 | C8 | 56.5° | 84.7° |
| C21 | C20 | C19 | H2 | 176.6° | 155.3° |
| C21 | C20 | C24 | H3 | 177.9° | 179.8° |
| C20 | C21 | C22 | H5 | 179.8° | 180.0° |
| N4 | C23 | C24 | C20 | 1.1° | 0.0° |
| N4 | C23 | C24 | H4 | 180.0° | 180.0° |
| N4 | C23 | C24 | H3 | 178.9° | 180.0° |
| C23 | N4 | C22 | H5 | 179.2° | 179.8° |
| O | C19 | C20 | C8 | 116.5° | 120.0° |
| O | C19 | C20 | H2 | 123.3° | 120.1° |
| O | C19 | C20 | C24 | 126.4° | 145.0° |
| O | C19 | C8 | N1 | 26.4° | 45.2° |
| O | C19 | C8 | H2 | 124.3° | 120.0° |
| O | C19 | C8 | N | 162.7° | 135.0° |
| C19 | C20 | C24 | C23 | 175.7° | 180.0° |
| C20 | C19 | C8 | N1 | 89.4° | 74.7° |
| C20 | C19 | C8 | H2 | 119.9° | 120.0° |
| C20 | C19 | C8 | N | 81.6° | 105.0° |
| C20 | C19 | O | H1 | 180.0° | 60.0° |
| C19 | C20 | C24 | H3 | 4.3° | 0.0° |
| C19 | C20 | C21 | H6 | 4.6° | 0.2° |
| C20 | C24 | C23 | H3 | 180.0° | 179.9° |
| C24 | C20 | C19 | C8 | 117.1° | 95.0° |
| C24 | C20 | C19 | H2 | 3.1° | 25.0° |
| C20 | C24 | C23 | H4 | 179.0° | 180.0° |
| C24 | C20 | C21 | H6 | 178.3° | 180.0° |
| C9 | N1 | C8 | C19 | 174.7° | 180.0° |
| N1 | C9 | C10 | C14 | 179.8° | 179.9° |
| N1 | C9 | C10 | C11 | 179.0° | 180.0° |
| C9 | N1 | C8 | N | 2.3° | 0.2° |
| N1 | C9 | C14 | N | 0.8° | 0.2° |
| N1 | C9 | C14 | C13 | 179.4° | 180.0° |
| N1 | C9 | C10 | H20 | 1.0° | 0.1° |
| N1 | C8 | C19 | N | 171.0° | 179.7° |
| C8 | N1 | C9 | C10 | 179.2° | 180.0° |
| C8 | N1 | C9 | C14 | 1.0° | 0.0° |
| N1 | C8 | N | C14 | 2.8° | 0.3° |
| N1 | C8 | N | C7 | 178.3° | 179.8° |
| N1 | C8 | C19 | H2 | 150.7° | 165.3° |
| C19 | C8 | N | C14 | 174.8° | 179.9° |
| C19 | C8 | N | C7 | 9.7° | 0.0° |
| C8 | C19 | O | H1 | 66.0° | 59.9° |
| C9 | C10 | C11 | H20 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.7° | 0.0° |
| C10 | C9 | C14 | N | 179.1° | 179.8° |
| C10 | C9 | C14 | C13 | 0.8° | 0.1° |
| C9 | C10 | C11 | H19 | 178.3° | 179.9° |
| C11 | C10 | C9 | C14 | 1.1° | 0.0° |
| C10 | C11 | C12 | H19 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.8° | 0.0° |
| C10 | C11 | C12 | C15 | 173.9° | 180.0° |
| C9 | C14 | N | C8 | 2.1° | 0.3° |
| C9 | C14 | N | C13 | 179.8° | 179.9° |
| C9 | C14 | N | C7 | 177.7° | 179.8° |
| C9 | C14 | C13 | C12 | 0.9° | 0.1° |
| C9 | C14 | C13 | H18 | 179.1° | 180.0° |
| C14 | C9 | C10 | H20 | 178.9° | 180.0° |
| C8 | N | C14 | C7 | 175.6° | 179.9° |
| C8 | N | C14 | C13 | 178.0° | 179.8° |
| C8 | N | C7 | C6 | 118.6° | 85.5° |
| N | C8 | C19 | H2 | 38.3° | 15.0° |
| C8 | N | C7 | H7 | 2.0° | 154.5° |
| C8 | N | C7 | H8 | 120.8° | 34.4° |
| C11 | C12 | C13 | C14 | 1.4° | 0.1° |
| C11 | C12 | C13 | C15 | 175.5° | 180.0° |
| C11 | C12 | C15 | C16 | 40.8° | 180.0° |
| C11 | C12 | C15 | C18 | 139.9° | 0.3° |
| C11 | C12 | C13 | H18 | 178.6° | 180.0° |
| C12 | C11 | C10 | H20 | 178.3° | 180.0° |
| N | C14 | C13 | C12 | 178.9° | 179.7° |
| C14 | N | C7 | C6 | 66.7° | 94.4° |
| C14 | N | C7 | H7 | 172.7° | 25.6° |
| C14 | N | C7 | H8 | 53.9° | 145.7° |
| N | C14 | C13 | H18 | 1.0° | 0.2° |
| C13 | C14 | N | C7 | 2.5° | 0.1° |
| C14 | C13 | C12 | H18 | 180.0° | 179.9° |
| C14 | C13 | C12 | C15 | 174.1° | 180.0° |
| N | C7 | C6 | C25 | 41.6° | 5.8° |
| N | C7 | C6 | H7 | 120.6° | 119.9° |
| N | C7 | C6 | H8 | 120.6° | 120.0° |
| N | C7 | C6 | C4 | 141.7° | 174.0° |
| N | C7 | H7 | H8 | 118.2° | 120.0° |
| C | C1 | C25 | C2 | 179.8° | 179.2° |
| C | C1 | C25 | C6 | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 178.2° | 179.7° |
| C | C1 | C2 | H13 | 1.8° | 0.4° |
| C | C1 | C25 | H14 | 0.2° | 0.7° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 119.9° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C25 | C6 | H14 | 180.0° | 179.3° |
| C1 | C25 | C6 | C7 | 179.2° | 179.6° |
| C1 | C25 | C6 | C4 | 2.6° | 0.7° |
| C25 | C1 | C2 | C3 | 2.0° | 0.4° |
| C25 | C1 | C2 | H13 | 178.0° | 179.6° |
| C25 | C1 | C | H15 | 90.1° | 90.0° |
| C25 | C1 | C | H16 | 149.9° | 150.0° |
| C25 | C1 | C | H17 | 29.9° | 29.9° |
| C6 | C25 | C1 | C2 | 0.0° | 0.7° |
| C25 | C6 | C7 | C4 | 176.7° | 179.8° |
| C25 | C6 | C4 | C3 | 3.2° | 0.2° |
| C25 | C6 | C4 | C5 | 179.5° | 179.7° |
| C25 | C6 | C7 | H7 | 79.0° | 114.2° |
| C25 | C6 | C7 | H8 | 162.2° | 125.8° |
| C13 | C12 | C15 | C16 | 143.7° | 0.0° |
| C13 | C12 | C15 | C18 | 35.7° | 179.7° |
| C13 | C12 | C11 | H19 | 178.2° | 179.9° |
| C12 | C15 | C16 | C18 | 179.5° | 179.8° |
| C12 | C15 | C16 | N2 | 178.9° | 179.8° |
| C12 | C15 | C18 | N3 | 179.5° | 180.0° |
| C15 | C12 | C13 | H18 | 5.9° | 0.0° |
| C15 | C12 | C11 | H19 | 6.1° | 0.1° |
| C12 | C15 | C18 | H21 | 0.5° | 0.1° |
| C12 | C15 | C16 | H25 | 1.1° | 0.0° |
| C1 | C2 | C3 | H13 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C1 | C2 | C3 | H12 | 178.6° | 180.0° |
| C2 | C1 | C25 | H14 | 180.0° | 180.0° |
| C2 | C1 | C | H15 | 90.1° | 90.7° |
| C2 | C1 | C | H16 | 29.9° | 29.3° |
| C2 | C1 | C | H17 | 149.9° | 149.3° |
| C7 | C6 | C4 | C3 | 179.9° | 180.0° |
| C7 | C6 | C4 | C5 | 2.7° | 0.1° |
| C6 | C7 | H7 | H8 | 118.2° | 120.0° |
| C7 | C6 | C25 | H14 | 0.8° | 0.3° |
| C15 | C16 | N2 | H25 | 180.0° | 179.8° |
| C16 | C15 | C18 | N3 | 0.0° | 0.2° |
| C15 | C16 | N2 | N3 | 0.9° | 0.4° |
| C16 | C15 | C18 | H21 | 180.0° | 179.8° |
| C18 | C15 | C16 | N2 | 0.6° | 0.4° |
| C15 | C18 | N3 | H21 | 180.0° | 179.9° |
| C15 | C18 | N3 | N2 | 0.6° | 0.0° |
| C15 | C18 | N3 | C17 | 180.0° | 180.0° |
| C18 | C15 | C16 | H25 | 179.5° | 179.8° |
| C6 | C4 | C3 | C2 | 1.2° | 0.1° |
| C6 | C4 | C3 | C5 | 177.4° | 179.9° |
| C4 | C6 | C7 | H7 | 97.7° | 66.1° |
| C4 | C6 | C7 | H8 | 21.2° | 54.0° |
| C6 | C4 | C5 | H9 | 88.7° | 94.4° |
| C6 | C4 | C5 | H10 | 151.3° | 145.7° |
| C6 | C4 | C5 | H11 | 31.3° | 25.7° |
| C6 | C4 | C3 | H12 | 178.8° | 179.9° |
| C4 | C6 | C25 | H14 | 177.4° | 179.9° |
| C16 | N2 | N3 | C18 | 0.9° | 0.3° |
| C16 | N2 | N3 | C17 | 179.5° | 179.7° |
| C2 | C3 | C4 | H12 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.6° | 180.0° |
| C18 | N3 | N2 | C17 | 179.5° | 180.0° |
| C18 | N3 | C17 | H22 | 179.4° | 90.0° |
| C18 | N3 | C17 | H23 | 60.6° | 150.0° |
| C18 | N3 | C17 | H24 | 59.4° | 30.0° |
| N2 | N3 | C18 | H21 | 179.4° | 179.9° |
| N2 | N3 | C17 | H22 | 0.0° | 90.0° |
| N2 | N3 | C17 | H23 | 120.0° | 30.0° |
| N2 | N3 | C17 | H24 | 120.0° | 150.0° |
| N3 | N2 | C16 | H25 | 179.1° | 179.8° |
| C3 | C4 | C5 | H9 | 88.7° | 85.6° |
| C3 | C4 | C5 | H10 | 31.3° | 34.3° |
| C3 | C4 | C5 | H11 | 151.3° | 154.3° |
| C4 | C3 | C2 | H13 | 178.6° | 180.0° |
| C4 | C5 | H9 | H10 | 120.0° | 119.9° |
| C4 | C5 | H9 | H11 | 120.0° | 120.1° |
| C4 | C5 | H10 | H11 | 120.0° | 120.0° |
| C5 | C4 | C3 | H12 | 1.4° | 0.0° |
| C17 | N3 | C18 | H21 | 0.0° | 0.1° |
| N3 | C17 | H22 | H23 | 120.0° | 120.0° |
| N3 | C17 | H22 | H24 | 120.0° | 120.0° |
| N3 | C17 | H23 | H24 | 120.0° | 120.0° |
| H1 | O | C19 | H2 | 57.7° | 179.9° |
| H3 | C24 | C23 | H4 | 1.0° | 0.0° |
| H5 | C22 | C21 | H6 | 0.2° | 0.4° |
| H9 | C5 | H10 | H11 | 119.9° | 120.0° |
| H12 | C3 | C2 | H13 | 1.4° | 0.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
| H19 | C11 | C10 | H20 | 1.7° | 0.1° |
| H22 | C17 | H23 | H24 | 120.0° | 120.0° |
