A1A55
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | N2 | sing | 1.35Å | 1.38Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| N2 | C4 | sing | 1.40Å | 1.41Å | |
| N7 | C16 | sing | 1.37Å | 1.35Å | Aromatic |
| N7 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| N6 | C16 | doub | 1.33Å | 1.35Å | Aromatic |
| N6 | C15 | sing | 1.32Å | 1.35Å | Aromatic |
| O2 | C14 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | N4 | sing | 1.34Å | 1.38Å | |
| C6 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| N5 | C8 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | N3 | sing | 1.38Å | 1.36Å | |
| C13 | C12 | sing | 1.55Å | 1.54Å | |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.41Å | |
| N4 | C9 | sing | 1.47Å | 1.46Å | |
| C12 | C9 | sing | 1.54Å | 1.55Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N7 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | N1 | 111.1° | 109.5° |
| C3 | C2 | H3 | 109.1° | 109.5° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | N1 | C1 | 124.3° | 120.0° |
| C2 | N1 | H1 | 117.9° | 120.0° |
| N1 | C2 | H3 | 109.0° | 109.5° |
| N1 | C2 | H2 | 109.1° | 109.4° |
| N1 | C1 | N2 | 115.4° | 120.0° |
| N1 | C1 | O1 | 123.1° | 120.0° |
| C1 | N1 | H1 | 117.9° | 120.0° |
| N2 | C1 | O1 | 121.4° | 120.0° |
| C1 | N2 | C4 | 128.7° | 120.0° |
| C1 | N2 | H7 | 115.7° | 119.9° |
| N2 | C4 | C5 | 116.8° | 120.0° |
| N2 | C4 | C19 | 126.2° | 120.0° |
| C4 | N2 | H7 | 115.6° | 120.0° |
| C16 | N7 | C5 | 109.6° | 110.4° |
| N7 | C16 | N6 | 124.5° | 133.2° |
| N7 | C16 | C7 | 108.8° | 108.4° |
| C16 | N7 | H20 | 125.2° | 124.7° |
| N7 | C5 | C4 | 128.3° | 132.4° |
| N7 | C5 | C6 | 109.0° | 108.3° |
| C5 | N7 | H20 | 125.1° | 124.8° |
| C16 | N6 | C15 | 111.9° | 120.8° |
| N6 | C16 | C7 | 126.7° | 118.4° |
| N6 | C15 | N5 | 128.0° | 122.6° |
| N6 | C15 | H19 | 116.0° | 118.7° |
| O2 | C14 | C13 | 126.6° | 125.0° |
| O2 | C14 | N4 | 125.2° | 125.0° |
| C5 | C4 | C19 | 116.8° | 120.0° |
| C4 | C5 | C6 | 122.8° | 119.3° |
| C4 | C19 | C18 | 121.0° | 120.4° |
| C4 | C19 | H23 | 119.5° | 119.8° |
| C16 | C7 | C6 | 106.4° | 106.7° |
| C16 | C7 | C8 | 114.6° | 118.7° |
| C5 | C6 | C7 | 106.1° | 106.2° |
| C5 | C6 | C17 | 119.1° | 120.0° |
| C15 | N5 | C8 | 117.5° | 120.9° |
| N5 | C15 | H19 | 116.0° | 118.7° |
| C19 | C18 | C17 | 121.5° | 120.3° |
| C19 | C18 | H22 | 119.2° | 119.9° |
| C18 | C19 | H23 | 119.5° | 119.8° |
| C6 | C7 | C8 | 138.9° | 134.6° |
| C7 | C6 | C17 | 134.7° | 133.7° |
| C7 | C8 | N5 | 121.1° | 118.5° |
| C7 | C8 | N3 | 121.7° | 120.7° |
| C13 | C14 | N4 | 108.1° | 110.1° |
| C14 | C13 | C12 | 102.7° | 104.2° |
| C14 | C13 | H18 | 111.1° | 110.5° |
| C14 | C13 | H17 | 111.1° | 110.6° |
| C14 | N4 | N3 | 124.7° | 124.3° |
| C14 | N4 | C9 | 114.8° | 111.3° |
| C6 | C17 | C18 | 118.7° | 119.9° |
| C6 | C17 | H21 | 120.7° | 120.0° |
| N5 | C8 | N3 | 117.2° | 120.8° |
| C8 | N3 | N4 | 118.4° | 120.0° |
| C8 | N3 | H8 | 107.2° | 120.0° |
| C13 | C12 | C9 | 106.1° | 101.7° |
| C12 | C13 | H18 | 111.2° | 110.5° |
| C12 | C13 | H17 | 111.1° | 110.4° |
| C13 | C12 | H16 | 110.3° | 110.9° |
| C13 | C12 | H15 | 110.3° | 111.0° |
| C18 | C17 | H21 | 120.7° | 120.0° |
| C17 | C18 | H22 | 119.2° | 119.8° |
| N3 | N4 | C9 | 119.9° | 124.3° |
| N4 | N3 | H8 | 107.2° | 120.0° |
| N4 | C9 | C12 | 100.9° | 105.5° |
| N4 | C9 | C10 | 108.8° | 110.3° |
| N4 | C9 | C11 | 110.8° | 110.3° |
| C12 | C9 | C10 | 112.1° | 110.2° |
| C12 | C9 | C11 | 113.2° | 110.2° |
| C9 | C12 | H16 | 110.3° | 111.0° |
| C9 | C12 | H15 | 110.3° | 111.0° |
| C10 | C9 | C11 | 110.6° | 110.2° |
| C9 | C10 | H10 | 109.5° | 109.4° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| C9 | C10 | H9 | 109.5° | 109.5° |
| C9 | C11 | H14 | 109.5° | 109.5° |
| C9 | C11 | H13 | 109.5° | 109.5° |
| C9 | C11 | H12 | 109.4° | 109.4° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H9 | 109.4° | 109.5° |
| H11 | C10 | H9 | 109.5° | 109.5° |
| H18 | C13 | H17 | 109.5° | 110.4° |
| H14 | C11 | H13 | 109.5° | 109.5° |
| H14 | C11 | H12 | 109.5° | 109.4° |
| H13 | C11 | H12 | 109.5° | 109.5° |
| H16 | C12 | H15 | 109.5° | 110.9° |
| H3 | C2 | H2 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | N1 | H3 | 120.2° | 120.1° |
| C3 | C2 | N1 | H2 | 120.3° | 120.0° |
| C3 | C2 | N1 | C1 | 169.7° | 180.0° |
| C3 | C2 | N1 | H1 | 10.3° | 0.3° |
| C3 | C2 | H3 | H2 | 119.3° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | N1 | C1 | H1 | 180.0° | 179.7° |
| C2 | N1 | C1 | N2 | 178.1° | 179.7° |
| C2 | N1 | C1 | O1 | 2.6° | 0.3° |
| N1 | C2 | H3 | H2 | 119.3° | 120.0° |
| N1 | C2 | C3 | H4 | 180.0° | 60.0° |
| N1 | C2 | C3 | H6 | 60.0° | 60.0° |
| N1 | C2 | C3 | H5 | 60.0° | 180.0° |
| N1 | C1 | N2 | O1 | 175.5° | 180.0° |
| N1 | C1 | N2 | C4 | 175.0° | 175.5° |
| C1 | N1 | C2 | H3 | 70.0° | 60.0° |
| C1 | N1 | C2 | H2 | 49.5° | 60.0° |
| N1 | C1 | N2 | H7 | 5.0° | 4.6° |
| C1 | N2 | C4 | H7 | 180.0° | 179.9° |
| C1 | N2 | C4 | C5 | 171.4° | 145.6° |
| C1 | N2 | C4 | C19 | 4.4° | 34.8° |
| N2 | C1 | N1 | H1 | 1.9° | 0.0° |
| O1 | C1 | N2 | C4 | 9.5° | 4.5° |
| O1 | C1 | N1 | H1 | 177.4° | 180.0° |
| O1 | C1 | N2 | H7 | 170.5° | 175.4° |
| N2 | C4 | C5 | N7 | 4.2° | 0.3° |
| N2 | C4 | C5 | C19 | 176.2° | 179.7° |
| N2 | C4 | C5 | C6 | 178.0° | 179.7° |
| N2 | C4 | C19 | C18 | 178.3° | 179.7° |
| N2 | C4 | C19 | H23 | 1.6° | 0.3° |
| C16 | N7 | C5 | H20 | 180.0° | 179.9° |
| N7 | C16 | N6 | C7 | 179.1° | 180.0° |
| N7 | C16 | N6 | C15 | 178.9° | 180.0° |
| C16 | N7 | C5 | C4 | 178.6° | 180.0° |
| C16 | N7 | C5 | C6 | 0.5° | 0.0° |
| N7 | C16 | C7 | C6 | 1.1° | 0.0° |
| N7 | C16 | C7 | C8 | 175.9° | 180.0° |
| C5 | N7 | C16 | N6 | 179.5° | 180.0° |
| N7 | C5 | C4 | C6 | 177.8° | 179.9° |
| N7 | C5 | C4 | C19 | 179.7° | 180.0° |
| C5 | N7 | C16 | C7 | 0.3° | 0.0° |
| N7 | C5 | C6 | C7 | 1.2° | 0.0° |
| N7 | C5 | C6 | C17 | 178.7° | 180.0° |
| C16 | N6 | C15 | N5 | 3.5° | 0.0° |
| N6 | C16 | C7 | C6 | 179.8° | 180.0° |
| N6 | C16 | C7 | C8 | 3.3° | 0.0° |
| C16 | N6 | C15 | H19 | 176.5° | 180.0° |
| N6 | C16 | N7 | H20 | 0.4° | 0.1° |
| C15 | N6 | C16 | C7 | 0.1° | 0.0° |
| N6 | C15 | N5 | H19 | 180.0° | 180.0° |
| N6 | C15 | N5 | C8 | 3.4° | 0.0° |
| O2 | C14 | C13 | N4 | 179.2° | 180.0° |
| O2 | C14 | C13 | C12 | 165.9° | 163.8° |
| O2 | C14 | N4 | N3 | 5.5° | 0.4° |
| O2 | C14 | N4 | C9 | 176.7° | 179.6° |
| O2 | C14 | C13 | H18 | 46.9° | 77.5° |
| O2 | C14 | C13 | H17 | 75.2° | 45.0° |
| C5 | C4 | C19 | C18 | 2.6° | 0.1° |
| C4 | C5 | C6 | C7 | 179.4° | 180.0° |
| C4 | C5 | C6 | C17 | 0.5° | 0.0° |
| C5 | C4 | C19 | H23 | 177.4° | 180.0° |
| C5 | C4 | N2 | H7 | 8.6° | 34.5° |
| C4 | C5 | N7 | H20 | 1.4° | 0.0° |
| C19 | C4 | C5 | C6 | 1.8° | 0.1° |
| C4 | C19 | C18 | H23 | 180.0° | 180.0° |
| C4 | C19 | C18 | C17 | 2.0° | 0.0° |
| C4 | C19 | C18 | H22 | 178.0° | 180.0° |
| C19 | C4 | N2 | H7 | 175.6° | 145.2° |
| C16 | C7 | C6 | C5 | 1.4° | 0.0° |
| C16 | C7 | C6 | C8 | 175.8° | 180.0° |
| C16 | C7 | C6 | C17 | 178.5° | 180.0° |
| C16 | C7 | C8 | N5 | 3.3° | 0.0° |
| C16 | C7 | C8 | N3 | 178.6° | 180.0° |
| C7 | C16 | N7 | H20 | 179.6° | 179.9° |
| C5 | C6 | C7 | C17 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 174.5° | 180.0° |
| C5 | C6 | C17 | C18 | 0.2° | 0.0° |
| C5 | C6 | C17 | H21 | 179.8° | 180.0° |
| C6 | C5 | N7 | H20 | 179.5° | 179.9° |
| C15 | N5 | C8 | C7 | 0.4° | 0.0° |
| C15 | N5 | C8 | N3 | 178.6° | 180.0° |
| C19 | C18 | C17 | C6 | 0.6° | 0.0° |
| C19 | C18 | C17 | H22 | 180.0° | 180.0° |
| C19 | C18 | C17 | H21 | 179.4° | 180.0° |
| C6 | C7 | C8 | N5 | 178.9° | 180.0° |
| C6 | C7 | C8 | N3 | 3.0° | 0.0° |
| C7 | C6 | C17 | C18 | 180.0° | 180.0° |
| C7 | C6 | C17 | H21 | 0.0° | 0.0° |
| C8 | C7 | C6 | C17 | 5.7° | 0.0° |
| C7 | C8 | N5 | N3 | 178.2° | 180.0° |
| C7 | C8 | N3 | N4 | 155.7° | 180.0° |
| C7 | C8 | N3 | H8 | 34.4° | 0.0° |
| C14 | C13 | C12 | H18 | 118.9° | 118.7° |
| C14 | C13 | C12 | H17 | 118.9° | 118.8° |
| C13 | C14 | N4 | N3 | 175.3° | 179.5° |
| C13 | C14 | N4 | C9 | 4.1° | 0.4° |
| C14 | C13 | C12 | C9 | 24.8° | 24.8° |
| C14 | C13 | H18 | H17 | 123.1° | 122.7° |
| C14 | C13 | C12 | H16 | 94.6° | 93.3° |
| C14 | C13 | C12 | H15 | 144.3° | 142.9° |
| C14 | N4 | N3 | C8 | 58.5° | 75.0° |
| N4 | C14 | C13 | C12 | 13.3° | 16.2° |
| C14 | N4 | N3 | C9 | 170.8° | 180.0° |
| C14 | N4 | C9 | C12 | 19.5° | 17.0° |
| C14 | N4 | C9 | C10 | 98.6° | 102.0° |
| C14 | N4 | C9 | C11 | 139.6° | 136.1° |
| C14 | N4 | N3 | H8 | 62.7° | 104.9° |
| N4 | C14 | C13 | H18 | 132.3° | 102.5° |
| N4 | C14 | C13 | H17 | 105.5° | 134.9° |
| C6 | C17 | C18 | H21 | 180.0° | 180.0° |
| C6 | C17 | C18 | H22 | 179.4° | 180.0° |
| N5 | C8 | N3 | N4 | 26.2° | 0.0° |
| N5 | C8 | N3 | H8 | 147.4° | 179.9° |
| C8 | N5 | C15 | H19 | 176.6° | 180.0° |
| C8 | N3 | N4 | H8 | 121.3° | 179.9° |
| C8 | N3 | N4 | C9 | 130.7° | 104.9° |
| C13 | C12 | C9 | N4 | 26.6° | 25.4° |
| C13 | C12 | C9 | H16 | 119.4° | 118.1° |
| C13 | C12 | C9 | H15 | 119.5° | 118.1° |
| C13 | C12 | C9 | C10 | 89.0° | 93.6° |
| C13 | C12 | C9 | C11 | 145.0° | 144.5° |
| C12 | C13 | H18 | H17 | 123.1° | 122.5° |
| C13 | C12 | H16 | H15 | 121.6° | 123.8° |
| C17 | C18 | C19 | H23 | 177.9° | 180.0° |
| N3 | N4 | C9 | C12 | 168.9° | 162.9° |
| N3 | N4 | C9 | C10 | 73.0° | 78.1° |
| N3 | N4 | C9 | C11 | 48.8° | 43.9° |
| N4 | C9 | C12 | C10 | 115.6° | 119.0° |
| N4 | C9 | C12 | C11 | 118.4° | 119.1° |
| N4 | C9 | C10 | C11 | 121.9° | 122.0° |
| C9 | N4 | N3 | H8 | 108.0° | 75.1° |
| N4 | C9 | C10 | H10 | 180.0° | 56.0° |
| N4 | C9 | C10 | H11 | 60.0° | 63.9° |
| N4 | C9 | C10 | H9 | 60.0° | 176.0° |
| N4 | C9 | C11 | H14 | 180.0° | 176.1° |
| N4 | C9 | C11 | H13 | 60.0° | 63.9° |
| N4 | C9 | C11 | H12 | 60.0° | 56.1° |
| N4 | C9 | C12 | H16 | 92.9° | 92.7° |
| N4 | C9 | C12 | H15 | 146.1° | 143.5° |
| C12 | C9 | C10 | C11 | 127.4° | 121.9° |
| C12 | C9 | C10 | H10 | 69.3° | 60.1° |
| C12 | C9 | C10 | H11 | 50.7° | 180.0° |
| C12 | C9 | C10 | H9 | 170.7° | 59.9° |
| C9 | C12 | C13 | H18 | 143.8° | 93.9° |
| C9 | C12 | C13 | H17 | 94.1° | 143.6° |
| C12 | C9 | C11 | H14 | 67.5° | 59.9° |
| C12 | C9 | C11 | H13 | 172.5° | 180.0° |
| C12 | C9 | C11 | H12 | 52.5° | 60.0° |
| C9 | C12 | H16 | H15 | 121.6° | 123.9° |
| C9 | C10 | H10 | H11 | 120.0° | 120.0° |
| C9 | C10 | H10 | H9 | 120.0° | 120.1° |
| C9 | C10 | H11 | H9 | 120.0° | 120.1° |
| C10 | C9 | C11 | H14 | 59.3° | 62.0° |
| C10 | C9 | C11 | H13 | 60.7° | 58.1° |
| C10 | C9 | C11 | H12 | 179.3° | 178.1° |
| C10 | C9 | C12 | H16 | 151.6° | 148.3° |
| C10 | C9 | C12 | H15 | 30.5° | 24.5° |
| C11 | C9 | C10 | H10 | 58.1° | 178.1° |
| C11 | C9 | C10 | H11 | 178.1° | 58.1° |
| C11 | C9 | C10 | H9 | 61.9° | 61.9° |
| C9 | C11 | H14 | H13 | 120.0° | 120.0° |
| C9 | C11 | H14 | H12 | 120.0° | 119.9° |
| C9 | C11 | H13 | H12 | 120.0° | 120.0° |
| C11 | C9 | C12 | H16 | 25.5° | 26.5° |
| C11 | C9 | C12 | H15 | 95.5° | 97.4° |
| H1 | N1 | C2 | H3 | 110.0° | 120.3° |
| H1 | N1 | C2 | H2 | 130.5° | 119.7° |
| H10 | C10 | H11 | H9 | 120.0° | 120.0° |
| H18 | C13 | C12 | H16 | 24.3° | 148.0° |
| H18 | C13 | C12 | H15 | 96.8° | 24.2° |
| H17 | C13 | C12 | H16 | 146.5° | 25.5° |
| H17 | C13 | C12 | H15 | 25.4° | 98.3° |
| H21 | C17 | C18 | H22 | 0.6° | 0.0° |
| H14 | C11 | H13 | H12 | 120.0° | 120.0° |
| H22 | C18 | C19 | H23 | 2.1° | 0.0° |
| H3 | C2 | C3 | H4 | 59.7° | 180.0° |
| H3 | C2 | C3 | H6 | 60.2° | 60.0° |
| H3 | C2 | C3 | H5 | 179.8° | 60.0° |
| H2 | C2 | C3 | H4 | 59.8° | 59.9° |
| H2 | C2 | C3 | H6 | 179.7° | 180.0° |
| H2 | C2 | C3 | H5 | 60.3° | 60.0° |
| H4 | C3 | H6 | H5 | 120.0° | 120.0° |
