A1AEY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C17 | N6 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| N6 | C16 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.44Å | Aromatic |
| C16 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C6 | C15 | doub | 1.39Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | N5 | sing | 1.49Å | 1.47Å | |
| C12 | C11 | sing | 1.54Å | 1.52Å | |
| N4 | C11 | sing | 1.48Å | 1.48Å | |
| N4 | C10 | sing | 1.47Å | 1.47Å | |
| N4 | C13 | sing | 1.48Å | 1.47Å | |
| N5 | C13 | sing | 1.49Å | 1.47Å | |
| C10 | N3 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C14 | N3 | sing | 1.38Å | 1.36Å | Aromatic |
| C14 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.31Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N5 | H13 | sing | 1.01Å | 1.00Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C1 | C2 | 121.6° | 120.6° |
| C1 | C18 | C17 | 117.6° | 119.8° |
| C18 | C1 | H1 | 119.2° | 119.7° |
| C1 | C18 | H20 | 121.2° | 120.1° |
| C1 | C2 | C3 | 121.1° | 120.5° |
| C2 | C1 | H1 | 119.2° | 119.7° |
| C1 | C2 | H2 | 119.4° | 119.7° |
| C18 | C17 | N6 | 130.0° | 133.3° |
| C18 | C17 | C4 | 122.0° | 119.3° |
| C17 | C18 | H20 | 121.2° | 120.1° |
| C2 | C3 | C4 | 118.9° | 119.8° |
| C3 | C2 | H2 | 119.4° | 119.8° |
| C2 | C3 | H3 | 120.5° | 120.0° |
| N6 | C17 | C4 | 107.9° | 107.4° |
| C17 | N6 | C16 | 109.1° | 110.1° |
| C17 | N6 | H19 | 125.5° | 124.9° |
| C17 | C4 | C3 | 118.8° | 120.0° |
| C17 | C4 | C5 | 106.3° | 106.0° |
| N6 | C16 | C5 | 110.1° | 109.8° |
| N6 | C16 | H18 | 125.0° | 125.1° |
| C16 | N6 | H19 | 125.5° | 124.9° |
| C3 | C4 | C5 | 134.9° | 134.0° |
| C4 | C3 | H3 | 120.6° | 120.1° |
| C4 | C5 | C16 | 106.6° | 106.7° |
| C4 | C5 | C6 | 124.1° | 126.7° |
| C16 | C5 | C6 | 129.2° | 126.7° |
| C5 | C16 | H18 | 125.0° | 125.1° |
| C5 | C6 | C15 | 119.3° | 120.0° |
| C5 | C6 | C7 | 120.7° | 119.9° |
| C15 | C6 | C7 | 119.9° | 120.1° |
| C6 | C15 | C14 | 118.8° | 119.6° |
| C6 | C15 | H17 | 120.6° | 120.2° |
| C6 | C7 | C8 | 122.3° | 120.7° |
| C6 | C7 | H4 | 118.8° | 119.7° |
| C15 | C14 | N3 | 133.7° | 133.9° |
| C15 | C14 | C9 | 121.8° | 120.0° |
| C14 | C15 | H17 | 120.6° | 120.2° |
| N5 | C12 | C11 | 104.5° | 103.4° |
| C12 | N5 | C13 | 107.7° | 103.0° |
| N5 | C12 | H11 | 110.7° | 110.6° |
| N5 | C12 | H12 | 110.7° | 110.7° |
| C12 | N5 | H13 | 109.9° | 111.0° |
| C12 | C11 | N4 | 104.1° | 105.7° |
| C12 | C11 | H9 | 110.8° | 110.2° |
| C12 | C11 | H10 | 110.8° | 110.3° |
| C11 | C12 | H11 | 110.7° | 110.6° |
| C11 | C12 | H12 | 110.7° | 110.6° |
| C11 | N4 | C10 | 119.6° | 111.0° |
| C11 | N4 | C13 | 102.6° | 106.9° |
| N4 | C11 | H9 | 110.8° | 110.2° |
| N4 | C11 | H10 | 110.8° | 110.2° |
| C10 | N4 | C13 | 113.9° | 110.9° |
| N4 | C10 | N3 | 117.3° | 109.5° |
| N4 | C10 | H6 | 107.5° | 109.5° |
| N4 | C10 | H7 | 107.5° | 109.5° |
| N4 | C13 | N5 | 103.3° | 105.3° |
| N4 | C13 | H15 | 111.0° | 110.3° |
| N4 | C13 | H16 | 111.0° | 110.3° |
| C13 | N5 | H13 | 109.9° | 111.0° |
| N5 | C13 | H15 | 111.0° | 110.3° |
| N5 | C13 | H16 | 111.0° | 110.3° |
| C10 | N3 | C14 | 129.3° | 126.8° |
| C10 | N3 | N2 | 121.2° | 126.8° |
| N3 | C10 | H6 | 107.5° | 109.4° |
| N3 | C10 | H7 | 107.5° | 109.5° |
| C7 | C8 | C9 | 117.2° | 120.1° |
| C8 | C7 | H4 | 118.8° | 119.7° |
| C7 | C8 | H5 | 121.4° | 120.0° |
| N3 | C14 | C9 | 104.5° | 106.1° |
| C14 | N3 | N2 | 109.5° | 106.5° |
| C14 | C9 | C8 | 119.9° | 119.5° |
| C14 | C9 | N1 | 108.8° | 107.6° |
| N3 | N2 | N1 | 109.6° | 109.5° |
| C8 | C9 | N1 | 131.3° | 132.9° |
| C9 | C8 | H5 | 121.4° | 119.9° |
| C9 | N1 | N2 | 107.7° | 110.4° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.4° | 110.1° |
| H11 | C12 | H12 | 109.5° | 110.7° |
| H15 | C13 | H16 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C18 | C17 | H20 | 180.0° | 180.0° |
| C18 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C18 | C17 | N6 | 179.6° | 180.0° |
| C1 | C18 | C17 | C4 | 0.1° | 0.0° |
| C18 | C1 | C2 | H2 | 180.0° | 180.0° |
| C2 | C1 | C18 | C17 | 0.2° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C18 | H20 | 179.8° | 180.0° |
| C18 | C17 | N6 | C4 | 179.5° | 180.0° |
| C18 | C17 | N6 | C16 | 179.6° | 180.0° |
| C18 | C17 | C4 | C3 | 0.5° | 0.0° |
| C18 | C17 | C4 | C5 | 179.6° | 180.0° |
| C17 | C18 | C1 | H1 | 179.8° | 179.7° |
| C18 | C17 | N6 | H19 | 0.4° | 0.0° |
| C2 | C3 | C4 | C17 | 0.6° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.5° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C17 | N6 | C16 | H19 | 180.0° | 180.0° |
| N6 | C17 | C4 | C3 | 179.9° | 180.0° |
| N6 | C17 | C4 | C5 | 0.0° | 0.0° |
| C17 | N6 | C16 | C5 | 1.4° | 0.0° |
| C17 | N6 | C16 | H18 | 178.6° | 180.0° |
| N6 | C17 | C18 | H20 | 0.4° | 0.0° |
| C4 | C17 | N6 | C16 | 0.9° | 0.0° |
| C17 | C4 | C3 | C5 | 179.8° | 180.0° |
| C17 | C4 | C5 | C16 | 0.8° | 0.0° |
| C17 | C4 | C5 | C6 | 177.0° | 180.0° |
| C17 | C4 | C3 | H3 | 179.4° | 180.0° |
| C4 | C17 | N6 | H19 | 179.1° | 180.0° |
| C4 | C17 | C18 | H20 | 179.9° | 180.0° |
| N6 | C16 | C5 | C4 | 1.4° | 0.0° |
| N6 | C16 | C5 | H18 | 180.0° | 180.0° |
| N6 | C16 | C5 | C6 | 177.4° | 179.9° |
| C3 | C4 | C5 | C16 | 179.1° | 180.0° |
| C3 | C4 | C5 | C6 | 2.8° | 0.1° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C4 | C5 | C16 | C6 | 176.0° | 179.9° |
| C4 | C5 | C6 | C15 | 39.6° | 130.0° |
| C4 | C5 | C6 | C7 | 136.0° | 49.8° |
| C5 | C4 | C3 | H3 | 0.5° | 0.0° |
| C4 | C5 | C16 | H18 | 178.6° | 180.0° |
| C16 | C5 | C6 | C15 | 145.0° | 49.9° |
| C16 | C5 | C6 | C7 | 39.4° | 130.3° |
| C5 | C16 | N6 | H19 | 178.6° | 180.0° |
| C5 | C6 | C15 | C7 | 175.6° | 179.8° |
| C5 | C6 | C15 | C14 | 176.9° | 179.7° |
| C5 | C6 | C7 | C8 | 177.2° | 180.0° |
| C5 | C6 | C7 | H4 | 2.8° | 0.0° |
| C5 | C6 | C15 | H17 | 3.1° | 0.0° |
| C6 | C5 | C16 | H18 | 2.6° | 0.1° |
| C6 | C15 | C14 | H17 | 180.0° | 179.7° |
| C15 | C6 | C7 | C8 | 1.6° | 0.2° |
| C6 | C15 | C14 | N3 | 178.9° | 179.7° |
| C6 | C15 | C14 | C9 | 0.7° | 0.5° |
| C15 | C6 | C7 | H4 | 178.3° | 179.8° |
| C7 | C6 | C15 | C14 | 1.4° | 0.5° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.1° |
| C6 | C7 | C8 | H5 | 178.9° | 180.0° |
| C7 | C6 | C15 | H17 | 178.7° | 179.7° |
| C15 | C14 | N3 | C10 | 0.1° | 0.2° |
| C15 | C14 | N3 | C9 | 179.6° | 179.8° |
| C15 | C14 | N3 | N2 | 179.5° | 179.8° |
| C15 | C14 | C9 | C8 | 0.2° | 0.1° |
| C15 | C14 | C9 | N1 | 179.8° | 179.8° |
| N5 | C12 | C11 | H11 | 119.2° | 118.5° |
| N5 | C12 | C11 | H12 | 119.2° | 118.5° |
| N5 | C12 | C11 | N4 | 20.8° | 22.5° |
| C12 | N5 | C13 | N4 | 29.1° | 38.7° |
| C12 | N5 | C13 | H13 | 119.7° | 118.9° |
| N5 | C12 | C11 | H9 | 98.3° | 96.5° |
| N5 | C12 | C11 | H10 | 139.9° | 141.7° |
| N5 | C12 | H11 | H12 | 122.3° | 123.0° |
| C12 | N5 | C13 | H15 | 89.9° | 80.3° |
| C12 | N5 | C13 | H16 | 148.1° | 157.7° |
| C12 | C11 | N4 | H9 | 119.1° | 119.1° |
| C12 | C11 | N4 | H10 | 119.2° | 119.2° |
| C12 | C11 | N4 | C10 | 165.9° | 122.2° |
| C12 | C11 | N4 | C13 | 38.7° | 1.0° |
| C11 | C12 | N5 | C13 | 5.0° | 37.2° |
| C12 | C11 | H9 | H10 | 122.5° | 121.9° |
| C11 | C12 | H11 | H12 | 122.3° | 123.0° |
| C11 | C12 | N5 | H13 | 114.7° | 81.7° |
| C11 | N4 | C10 | C13 | 121.7° | 118.7° |
| C11 | N4 | C13 | N5 | 41.7° | 24.5° |
| C11 | N4 | C10 | N3 | 10.6° | 170.0° |
| C11 | N4 | C10 | H6 | 110.5° | 50.1° |
| C11 | N4 | C10 | H7 | 131.7° | 70.0° |
| N4 | C11 | H9 | H10 | 122.5° | 121.9° |
| N4 | C11 | C12 | H11 | 140.0° | 141.0° |
| N4 | C11 | C12 | H12 | 98.4° | 96.0° |
| C11 | N4 | C13 | H15 | 77.3° | 94.5° |
| C11 | N4 | C13 | H16 | 160.8° | 143.4° |
| C10 | N4 | C13 | N5 | 172.4° | 145.6° |
| N4 | C10 | N3 | H6 | 121.1° | 120.0° |
| N4 | C10 | N3 | H7 | 121.1° | 120.1° |
| N4 | C10 | N3 | C14 | 81.9° | 89.9° |
| N4 | C10 | N3 | N2 | 98.5° | 90.0° |
| N4 | C10 | H6 | H7 | 116.4° | 120.1° |
| C10 | N4 | C11 | H9 | 46.7° | 118.8° |
| C10 | N4 | C11 | H10 | 75.0° | 3.0° |
| C10 | N4 | C13 | H15 | 53.4° | 26.7° |
| C10 | N4 | C13 | H16 | 68.5° | 95.4° |
| N4 | C13 | N5 | H15 | 119.0° | 119.0° |
| N4 | C13 | N5 | H16 | 119.0° | 118.9° |
| C13 | N4 | C10 | N3 | 111.1° | 71.3° |
| C13 | N4 | C10 | H6 | 127.7° | 168.8° |
| C13 | N4 | C10 | H7 | 10.0° | 48.7° |
| C13 | N4 | C11 | H9 | 80.4° | 120.1° |
| C13 | N4 | C11 | H10 | 157.9° | 118.1° |
| N4 | C13 | N5 | H13 | 90.7° | 80.2° |
| N4 | C13 | H15 | H16 | 122.9° | 122.1° |
| C13 | N5 | C12 | H11 | 114.2° | 155.7° |
| C13 | N5 | C12 | H12 | 124.2° | 81.3° |
| N5 | C13 | H15 | H16 | 122.9° | 122.0° |
| C10 | N3 | C14 | N2 | 179.6° | 179.9° |
| C10 | N3 | C14 | C9 | 179.5° | 180.0° |
| C10 | N3 | N2 | N1 | 179.0° | 179.9° |
| N3 | C10 | H6 | H7 | 116.5° | 120.0° |
| C7 | C8 | C9 | C14 | 0.4° | 0.1° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | N1 | 179.9° | 180.0° |
| N3 | C14 | C9 | C8 | 179.5° | 180.0° |
| N3 | C14 | C9 | N1 | 0.1° | 0.1° |
| C14 | N3 | N2 | N1 | 1.4° | 0.0° |
| C14 | N3 | C10 | H6 | 39.2° | 30.0° |
| C14 | N3 | C10 | H7 | 157.0° | 150.0° |
| N3 | C14 | C15 | H17 | 1.1° | 0.0° |
| C9 | C14 | N3 | N2 | 0.9° | 0.0° |
| C14 | C9 | C8 | N1 | 179.4° | 179.9° |
| C14 | C9 | N1 | N2 | 0.7° | 0.1° |
| C14 | C9 | C8 | H5 | 179.6° | 180.0° |
| C9 | C14 | C15 | H17 | 179.3° | 179.8° |
| N3 | N2 | N1 | C9 | 1.3° | 0.0° |
| N2 | N3 | C10 | H6 | 140.4° | 150.0° |
| N2 | N3 | C10 | H7 | 22.6° | 30.0° |
| C8 | C9 | N1 | N2 | 179.8° | 180.0° |
| C9 | C8 | C7 | H4 | 178.8° | 179.9° |
| N1 | C9 | C8 | H5 | 0.1° | 0.1° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H1 | C1 | C18 | H20 | 0.2° | 0.3° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| H4 | C7 | C8 | H5 | 1.2° | 0.0° |
| H9 | C11 | C12 | H11 | 20.9° | 22.0° |
| H9 | C11 | C12 | H12 | 142.5° | 145.0° |
| H10 | C11 | C12 | H11 | 100.9° | 99.8° |
| H10 | C11 | C12 | H12 | 20.7° | 23.2° |
| H11 | C12 | N5 | H13 | 126.0° | 36.8° |
| H12 | C12 | N5 | H13 | 4.5° | 159.8° |
| H13 | N5 | C13 | H15 | 150.3° | 160.8° |
| H13 | N5 | C13 | H16 | 28.4° | 38.7° |
| H18 | C16 | N6 | H19 | 1.4° | 0.0° |
