A1A54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.54Å | 1.55Å | |
| C3 | C2 | sing | 1.55Å | 1.54Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| N1 | C1 | sing | 1.34Å | 1.42Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C5 | sing | 1.38Å | 1.37Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.43Å | Aromatic |
| C9 | C16 | doub | 1.40Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | N6 | sing | 1.39Å | 1.36Å | Aromatic |
| C13 | N5 | sing | 1.40Å | 1.43Å | |
| C6 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N6 | sing | 1.37Å | 1.33Å | Aromatic |
| C7 | N4 | sing | 1.33Å | 1.37Å | Aromatic |
| O2 | C14 | doub | 1.21Å | 1.24Å | |
| N5 | C14 | sing | 1.35Å | 1.40Å | |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| N6 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 107.9° | 101.7° |
| C3 | C4 | N1 | 104.7° | 105.5° |
| C3 | C4 | H1 | 110.6° | 110.3° |
| C3 | C4 | H2 | 110.6° | 110.3° |
| C4 | C3 | H6 | 109.9° | 110.9° |
| C4 | C3 | H7 | 109.9° | 111.0° |
| C3 | C2 | C1 | 103.8° | 104.1° |
| C3 | C2 | H4 | 110.9° | 110.2° |
| C3 | C2 | H5 | 110.8° | 111.0° |
| C2 | C3 | H6 | 109.8° | 110.8° |
| C2 | C3 | H7 | 109.9° | 111.2° |
| C4 | N1 | C1 | 111.8° | 111.3° |
| C4 | N1 | N2 | 121.3° | 124.3° |
| N1 | C4 | H1 | 110.7° | 110.2° |
| N1 | C4 | H2 | 110.6° | 110.3° |
| C2 | C1 | N1 | 109.9° | 110.1° |
| C2 | C1 | O1 | 124.6° | 125.0° |
| C1 | C2 | H4 | 110.9° | 110.5° |
| C1 | C2 | H5 | 110.9° | 110.5° |
| C1 | N1 | N2 | 126.9° | 124.4° |
| N1 | C1 | O1 | 125.5° | 124.9° |
| N1 | N2 | C5 | 119.7° | 119.9° |
| N1 | N2 | H8 | 106.9° | 120.0° |
| N2 | C5 | N3 | 118.2° | 120.8° |
| N2 | C5 | C8 | 121.5° | 120.7° |
| C5 | N2 | H8 | 106.9° | 120.0° |
| C11 | C10 | C9 | 118.8° | 119.9° |
| C10 | C11 | C12 | 121.1° | 120.3° |
| C11 | C10 | H9 | 120.6° | 120.1° |
| C10 | C11 | H10 | 119.5° | 119.8° |
| C10 | C9 | C8 | 135.7° | 133.7° |
| C10 | C9 | C16 | 119.1° | 120.0° |
| C9 | C10 | H9 | 120.6° | 120.0° |
| C11 | C12 | C13 | 122.3° | 120.5° |
| C12 | C11 | H10 | 119.5° | 119.8° |
| C11 | C12 | H11 | 118.8° | 119.8° |
| N3 | C5 | C8 | 120.4° | 118.5° |
| C5 | N3 | C6 | 119.4° | 120.9° |
| C5 | C8 | C9 | 138.7° | 134.6° |
| C5 | C8 | C7 | 114.3° | 118.8° |
| C8 | C9 | C16 | 105.2° | 106.3° |
| C9 | C8 | C7 | 107.0° | 106.6° |
| C9 | C16 | C13 | 123.4° | 119.3° |
| C9 | C16 | N6 | 108.3° | 108.3° |
| C12 | C13 | C16 | 115.4° | 120.0° |
| C12 | C13 | N5 | 126.5° | 120.0° |
| C13 | C12 | H11 | 118.8° | 119.7° |
| N3 | C6 | N4 | 126.3° | 122.6° |
| N3 | C6 | H3 | 116.8° | 118.7° |
| C8 | C7 | N6 | 108.0° | 108.4° |
| C8 | C7 | N4 | 126.1° | 118.4° |
| C13 | C16 | N6 | 128.3° | 132.4° |
| C16 | C13 | N5 | 118.1° | 120.0° |
| C16 | N6 | C7 | 111.6° | 110.4° |
| C16 | N6 | H16 | 124.2° | 124.8° |
| C13 | N5 | C14 | 126.6° | 120.0° |
| C13 | N5 | H12 | 116.7° | 120.0° |
| C6 | N4 | C7 | 113.4° | 120.8° |
| N4 | C6 | H3 | 116.8° | 118.7° |
| N6 | C7 | N4 | 125.9° | 133.2° |
| C7 | N6 | H16 | 124.2° | 124.8° |
| O2 | C14 | N5 | 121.0° | 120.0° |
| O2 | C14 | C15 | 120.0° | 120.0° |
| N5 | C14 | C15 | 119.0° | 120.0° |
| C14 | N5 | H12 | 116.7° | 120.0° |
| C14 | C15 | H14 | 109.5° | 109.4° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H13 | 109.5° | 109.4° |
| H1 | C4 | H2 | 109.5° | 110.2° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H13 | 109.4° | 109.5° |
| H15 | C15 | H13 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.4° | 110.4° |
| H6 | C3 | H7 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H6 | 119.8° | 118.0° |
| C4 | C3 | C2 | H7 | 119.7° | 118.2° |
| C3 | C4 | N1 | H1 | 119.2° | 119.0° |
| C3 | C4 | N1 | H2 | 119.2° | 119.1° |
| C4 | C3 | C2 | C1 | 13.0° | 25.2° |
| C3 | C4 | N1 | C1 | 8.1° | 17.0° |
| C3 | C4 | N1 | N2 | 172.3° | 162.7° |
| C3 | C4 | H1 | H2 | 122.2° | 122.0° |
| C4 | C3 | C2 | H4 | 132.1° | 143.7° |
| C4 | C3 | C2 | H5 | 106.1° | 93.7° |
| C4 | C3 | H6 | H7 | 120.7° | 123.8° |
| C2 | C3 | C4 | N1 | 13.1° | 25.6° |
| C3 | C2 | C1 | H4 | 119.1° | 118.3° |
| C3 | C2 | C1 | H5 | 119.1° | 119.3° |
| C3 | C2 | C1 | N1 | 8.2° | 16.7° |
| C3 | C2 | C1 | O1 | 172.4° | 163.3° |
| C2 | C3 | C4 | H1 | 106.1° | 93.3° |
| C2 | C3 | C4 | H2 | 132.4° | 144.7° |
| C3 | C2 | H4 | H5 | 122.6° | 123.0° |
| C2 | C3 | H6 | H7 | 120.7° | 124.0° |
| C4 | N1 | C1 | C2 | 0.1° | 0.1° |
| C4 | N1 | C1 | N2 | 179.6° | 179.7° |
| C4 | N1 | C1 | O1 | 179.4° | 179.9° |
| C4 | N1 | N2 | C5 | 121.0° | 104.7° |
| N1 | C4 | H1 | H2 | 122.2° | 121.9° |
| N1 | C4 | C3 | H6 | 106.6° | 143.5° |
| N1 | C4 | C3 | H7 | 132.9° | 92.8° |
| C4 | N1 | N2 | H8 | 0.5° | 75.3° |
| C2 | C1 | N1 | O1 | 179.3° | 180.0° |
| C2 | C1 | N1 | N2 | 179.5° | 179.6° |
| C1 | C2 | H4 | H5 | 122.6° | 122.5° |
| C1 | C2 | C3 | H6 | 106.8° | 143.2° |
| C1 | C2 | C3 | H7 | 132.8° | 93.0° |
| C1 | N1 | N2 | C5 | 58.6° | 74.9° |
| C1 | N1 | C4 | H1 | 111.1° | 102.0° |
| C1 | N1 | C4 | H2 | 127.4° | 136.1° |
| N1 | C1 | C2 | H4 | 127.4° | 135.0° |
| N1 | C1 | C2 | H5 | 110.8° | 102.6° |
| C1 | N1 | N2 | H8 | 180.0° | 105.1° |
| N2 | N1 | C1 | O1 | 0.2° | 0.4° |
| N1 | N2 | C5 | H8 | 121.4° | 180.0° |
| N1 | N2 | C5 | N3 | 15.5° | 0.0° |
| N1 | N2 | C5 | C8 | 165.7° | 180.0° |
| N2 | N1 | C4 | H1 | 68.5° | 78.3° |
| N2 | N1 | C4 | H2 | 53.0° | 43.6° |
| O1 | C1 | C2 | H4 | 53.3° | 45.0° |
| O1 | C1 | C2 | H5 | 68.5° | 77.4° |
| N2 | C5 | N3 | C8 | 178.8° | 180.0° |
| N2 | C5 | C8 | C9 | 1.0° | 0.0° |
| N2 | C5 | N3 | C6 | 178.9° | 180.0° |
| N2 | C5 | C8 | C7 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 179.4° | 180.0° |
| C11 | C10 | C9 | C16 | 0.3° | 0.1° |
| C10 | C11 | C12 | C13 | 1.5° | 0.1° |
| C10 | C11 | C12 | H11 | 178.5° | 179.9° |
| C9 | C10 | C11 | C12 | 1.5° | 0.1° |
| C10 | C9 | C8 | C5 | 1.7° | 0.1° |
| C10 | C9 | C8 | C16 | 179.7° | 179.9° |
| C10 | C9 | C8 | C7 | 179.1° | 180.0° |
| C10 | C9 | C16 | C13 | 1.0° | 0.1° |
| C10 | C9 | C16 | N6 | 179.5° | 180.0° |
| C9 | C10 | C11 | H10 | 178.5° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C16 | 0.3° | 0.1° |
| C11 | C12 | C13 | N5 | 179.6° | 180.0° |
| C12 | C11 | C10 | H9 | 178.5° | 180.0° |
| N3 | C5 | C8 | C9 | 179.8° | 180.0° |
| N3 | C5 | C8 | C7 | 1.1° | 0.0° |
| C5 | N3 | C6 | N4 | 2.0° | 0.0° |
| C5 | N3 | C6 | H3 | 178.0° | 180.0° |
| N3 | C5 | N2 | H8 | 106.0° | 180.0° |
| C5 | C8 | C9 | C7 | 179.2° | 179.9° |
| C5 | C8 | C9 | C16 | 178.6° | 180.0° |
| C8 | C5 | N3 | C6 | 0.0° | 0.0° |
| C5 | C8 | C7 | N6 | 178.7° | 180.0° |
| C5 | C8 | C7 | N4 | 0.4° | 0.0° |
| C8 | C5 | N2 | H8 | 72.9° | 0.0° |
| C8 | C9 | C16 | C13 | 179.2° | 179.9° |
| C8 | C9 | C16 | N6 | 0.3° | 0.1° |
| C9 | C8 | C7 | N6 | 0.7° | 0.0° |
| C9 | C8 | C7 | N4 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 0.6° | 0.1° |
| C9 | C16 | C13 | C12 | 1.0° | 0.1° |
| C16 | C9 | C8 | C7 | 0.6° | 0.0° |
| C9 | C16 | C13 | N6 | 179.5° | 179.8° |
| C9 | C16 | C13 | N5 | 178.4° | 180.0° |
| C9 | C16 | N6 | C7 | 0.1° | 0.0° |
| C16 | C9 | C10 | H9 | 179.7° | 180.0° |
| C9 | C16 | N6 | H16 | 179.8° | 179.9° |
| C12 | C13 | C16 | N5 | 179.4° | 179.9° |
| C12 | C13 | C16 | N6 | 179.6° | 179.9° |
| C12 | C13 | N5 | C14 | 0.1° | 24.8° |
| C13 | C12 | C11 | H10 | 178.5° | 180.0° |
| C12 | C13 | N5 | H12 | 179.9° | 155.2° |
| N3 | C6 | N4 | H3 | 180.0° | 180.0° |
| N3 | C6 | N4 | C7 | 2.6° | 0.0° |
| C8 | C7 | N6 | C16 | 0.6° | 0.0° |
| C8 | C7 | N4 | C6 | 1.3° | 0.0° |
| C8 | C7 | N6 | N4 | 179.1° | 180.0° |
| C8 | C7 | N6 | H16 | 179.4° | 180.0° |
| C13 | C16 | N6 | C7 | 179.7° | 179.9° |
| C16 | C13 | N5 | C14 | 179.2° | 155.1° |
| C16 | C13 | C12 | H11 | 179.7° | 179.9° |
| C16 | C13 | N5 | H12 | 0.8° | 24.9° |
| C13 | C16 | N6 | H16 | 0.3° | 0.1° |
| N6 | C16 | C13 | N5 | 1.1° | 0.1° |
| C16 | N6 | C7 | H16 | 180.0° | 180.0° |
| C16 | N6 | C7 | N4 | 179.6° | 180.0° |
| C13 | N5 | C14 | O2 | 2.8° | 5.6° |
| C13 | N5 | C14 | H12 | 180.0° | 179.9° |
| C13 | N5 | C14 | C15 | 179.0° | 174.5° |
| N5 | C13 | C12 | H11 | 0.4° | 0.0° |
| C6 | N4 | C7 | N6 | 179.8° | 180.0° |
| C7 | N4 | C6 | H3 | 177.4° | 180.0° |
| N4 | C7 | N6 | H16 | 0.4° | 0.0° |
| O2 | C14 | N5 | C15 | 178.3° | 179.9° |
| O2 | C14 | C15 | H14 | 0.0° | 120.0° |
| O2 | C14 | C15 | H15 | 120.0° | 0.1° |
| O2 | C14 | C15 | H13 | 120.0° | 120.0° |
| O2 | C14 | N5 | H12 | 177.2° | 174.5° |
| N5 | C14 | C15 | H14 | 178.3° | 60.0° |
| N5 | C14 | C15 | H15 | 61.7° | 180.0° |
| N5 | C14 | C15 | H13 | 58.3° | 60.0° |
| C14 | C15 | H14 | H15 | 120.0° | 120.0° |
| C14 | C15 | H14 | H13 | 120.0° | 120.0° |
| C14 | C15 | H15 | H13 | 120.0° | 120.0° |
| C15 | C14 | N5 | H12 | 1.1° | 5.5° |
| H1 | C4 | C3 | H6 | 134.1° | 24.6° |
| H1 | C4 | C3 | H7 | 13.6° | 148.3° |
| H2 | C4 | C3 | H6 | 12.6° | 97.4° |
| H2 | C4 | C3 | H7 | 107.9° | 26.3° |
| H9 | C10 | C11 | H10 | 1.5° | 0.1° |
| H14 | C15 | H15 | H13 | 119.9° | 120.1° |
| H10 | C11 | C12 | H11 | 1.5° | 0.0° |
| H4 | C2 | C3 | H6 | 12.3° | 98.4° |
| H4 | C2 | C3 | H7 | 108.1° | 25.4° |
| H5 | C2 | C3 | H6 | 134.1° | 24.3° |
| H5 | C2 | C3 | H7 | 13.6° | 148.1° |
