A1A00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.55Å | 1.53Å | |
| C3 | C4 | sing | 1.54Å | 1.56Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.45Å | |
| C1 | N1 | sing | 1.34Å | 1.42Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | N2 | sing | 1.40Å | 1.33Å | |
| N2 | C5 | sing | 1.38Å | 1.41Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.43Å | Aromatic |
| C9 | C18 | doub | 1.40Å | 1.45Å | Aromatic |
| N3 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.45Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C13 | sing | 1.40Å | 1.44Å | Aromatic |
| C18 | N7 | sing | 1.39Å | 1.35Å | Aromatic |
| C6 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | N5 | sing | 1.40Å | 1.39Å | |
| C7 | N7 | sing | 1.37Å | 1.33Å | Aromatic |
| C7 | N4 | sing | 1.33Å | 1.38Å | Aromatic |
| O2 | C14 | doub | 1.22Å | 1.23Å | |
| N5 | C14 | sing | 1.35Å | 1.36Å | |
| C14 | N6 | sing | 1.35Å | 1.36Å | |
| N6 | C15 | sing | 1.47Å | 1.43Å | |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| N7 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 105.0° | 101.7° |
| C3 | C2 | C1 | 105.8° | 104.2° |
| C2 | C3 | H3 | 110.6° | 110.9° |
| C2 | C3 | H4 | 110.5° | 111.0° |
| C3 | C2 | H2 | 110.4° | 110.4° |
| C3 | C2 | H1 | 110.4° | 110.5° |
| C3 | C4 | N1 | 108.2° | 105.5° |
| C4 | C3 | H3 | 110.6° | 110.9° |
| C4 | C3 | H4 | 110.6° | 111.0° |
| C3 | C4 | H5 | 109.8° | 110.3° |
| C3 | C4 | H6 | 109.8° | 110.3° |
| C2 | C1 | N1 | 110.2° | 110.1° |
| C2 | C1 | O1 | 124.5° | 125.0° |
| C1 | C2 | H2 | 110.4° | 110.5° |
| C1 | C2 | H1 | 110.4° | 110.5° |
| C4 | N1 | C1 | 110.1° | 111.2° |
| C4 | N1 | N2 | 119.1° | 124.4° |
| N1 | C4 | H5 | 109.8° | 110.3° |
| N1 | C4 | H6 | 109.8° | 110.2° |
| N1 | C1 | O1 | 125.3° | 124.9° |
| C1 | N1 | N2 | 130.4° | 124.4° |
| N1 | N2 | C5 | 122.1° | 120.1° |
| N1 | N2 | H7 | 106.2° | 119.9° |
| N2 | C5 | N3 | 118.8° | 120.8° |
| N2 | C5 | C8 | 122.0° | 120.8° |
| C5 | N2 | H7 | 106.3° | 120.0° |
| C11 | C10 | C9 | 120.1° | 119.9° |
| C10 | C11 | C12 | 120.4° | 120.4° |
| C11 | C10 | H9 | 119.9° | 120.1° |
| C10 | C11 | H10 | 119.8° | 119.9° |
| C10 | C9 | C8 | 135.5° | 133.8° |
| C10 | C9 | C18 | 118.8° | 120.0° |
| C9 | C10 | H9 | 119.9° | 120.0° |
| C11 | C12 | C13 | 121.9° | 120.5° |
| C11 | C12 | H11 | 119.0° | 119.8° |
| C12 | C11 | H10 | 119.8° | 119.8° |
| N3 | C5 | C8 | 119.1° | 118.5° |
| C5 | N3 | C6 | 120.1° | 120.9° |
| C5 | C8 | C9 | 137.7° | 134.6° |
| C5 | C8 | C7 | 116.0° | 118.7° |
| C8 | C9 | C18 | 105.8° | 106.3° |
| C9 | C8 | C7 | 106.3° | 106.7° |
| C9 | C18 | C13 | 121.6° | 119.4° |
| C9 | C18 | N7 | 108.2° | 108.3° |
| N3 | C6 | N4 | 127.2° | 122.6° |
| N3 | C6 | H8 | 116.4° | 118.7° |
| C8 | C7 | N7 | 108.0° | 108.4° |
| C8 | C7 | N4 | 124.4° | 118.4° |
| C12 | C13 | C18 | 117.2° | 119.9° |
| C12 | C13 | N5 | 127.4° | 120.1° |
| C13 | C12 | H11 | 119.1° | 119.8° |
| C13 | C18 | N7 | 130.2° | 132.3° |
| C18 | C13 | N5 | 115.4° | 120.0° |
| C18 | N7 | C7 | 111.8° | 110.4° |
| C18 | N7 | H19 | 124.1° | 124.9° |
| C6 | N4 | C7 | 113.1° | 120.8° |
| N4 | C6 | H8 | 116.4° | 118.7° |
| C13 | N5 | C14 | 127.5° | 120.0° |
| C13 | N5 | H12 | 116.3° | 120.0° |
| N7 | C7 | N4 | 127.7° | 133.2° |
| C7 | N7 | H19 | 124.1° | 124.7° |
| O2 | C14 | N5 | 123.2° | 120.0° |
| O2 | C14 | N6 | 123.5° | 120.0° |
| N5 | C14 | N6 | 113.3° | 120.0° |
| C14 | N5 | H12 | 116.3° | 119.9° |
| C14 | N6 | C15 | 125.6° | 120.0° |
| C14 | N6 | H13 | 117.2° | 120.0° |
| N6 | C15 | C17 | 118.4° | 117.5° |
| N6 | C15 | C16 | 117.4° | 117.5° |
| N6 | C15 | H14 | 117.8° | 115.6° |
| C15 | N6 | H13 | 117.2° | 120.0° |
| C17 | C15 | C16 | 58.8° | 60.0° |
| C15 | C17 | C16 | 60.3° | 60.0° |
| C15 | C17 | H17 | 120.0° | 117.5° |
| C15 | C17 | H18 | 119.9° | 117.5° |
| C17 | C15 | H14 | 115.5° | 117.5° |
| C15 | C16 | C17 | 60.9° | 60.0° |
| C16 | C15 | H14 | 115.7° | 117.5° |
| C15 | C16 | H16 | 119.9° | 117.5° |
| C15 | C16 | H15 | 119.9° | 117.5° |
| C16 | C17 | H17 | 120.0° | 117.5° |
| C16 | C17 | H18 | 119.9° | 117.5° |
| C17 | C16 | H16 | 119.9° | 117.5° |
| C17 | C16 | H15 | 119.8° | 117.5° |
| H3 | C3 | H4 | 109.5° | 111.0° |
| H17 | C17 | H18 | 109.5° | 115.6° |
| H16 | C16 | H15 | 109.4° | 115.5° |
| H2 | C2 | H1 | 109.5° | 110.5° |
| H5 | C4 | H6 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H3 | 119.3° | 118.1° |
| C2 | C3 | C4 | H4 | 119.3° | 118.1° |
| C3 | C2 | C1 | H2 | 119.4° | 118.7° |
| C3 | C2 | C1 | H1 | 119.4° | 118.8° |
| C2 | C3 | C4 | N1 | 7.8° | 25.5° |
| C3 | C2 | C1 | N1 | 1.8° | 16.3° |
| C3 | C2 | C1 | O1 | 176.1° | 163.7° |
| C2 | C3 | H3 | H4 | 122.0° | 123.9° |
| C3 | C2 | H2 | H1 | 121.7° | 122.6° |
| C2 | C3 | C4 | H5 | 112.0° | 93.6° |
| C2 | C3 | C4 | H6 | 127.6° | 144.4° |
| C4 | C3 | C2 | C1 | 5.7° | 24.8° |
| C3 | C4 | N1 | H5 | 119.8° | 119.0° |
| C3 | C4 | N1 | H6 | 119.8° | 119.0° |
| C3 | C4 | N1 | C1 | 7.0° | 17.1° |
| C3 | C4 | N1 | N2 | 179.5° | 163.0° |
| C4 | C3 | H3 | H4 | 122.1° | 123.8° |
| C4 | C3 | C2 | H2 | 125.1° | 143.5° |
| C4 | C3 | C2 | H1 | 113.7° | 93.9° |
| C3 | C4 | H5 | H6 | 120.6° | 122.0° |
| C2 | C1 | N1 | C4 | 3.3° | 0.4° |
| C2 | C1 | N1 | O1 | 177.8° | 179.9° |
| C2 | C1 | N1 | N2 | 175.8° | 179.7° |
| C1 | C2 | C3 | H3 | 125.0° | 142.9° |
| C1 | C2 | C3 | H4 | 113.6° | 93.3° |
| C1 | C2 | H2 | H1 | 121.7° | 122.6° |
| C4 | N1 | C1 | N2 | 172.5° | 179.9° |
| C4 | N1 | C1 | O1 | 178.8° | 179.6° |
| C4 | N1 | N2 | C5 | 112.8° | 104.9° |
| C4 | N1 | N2 | H7 | 9.0° | 75.4° |
| N1 | C4 | C3 | H3 | 127.1° | 143.5° |
| N1 | C4 | C3 | H4 | 111.4° | 92.6° |
| N1 | C4 | H5 | H6 | 120.6° | 121.9° |
| C1 | N1 | N2 | C5 | 59.2° | 75.0° |
| C1 | N1 | N2 | H7 | 179.1° | 104.8° |
| N1 | C1 | C2 | H2 | 121.2° | 134.9° |
| N1 | C1 | C2 | H1 | 117.6° | 102.5° |
| C1 | N1 | C4 | H5 | 112.8° | 102.0° |
| C1 | N1 | C4 | H6 | 126.8° | 136.1° |
| O1 | C1 | N1 | N2 | 6.3° | 0.2° |
| O1 | C1 | C2 | H2 | 56.6° | 45.0° |
| O1 | C1 | C2 | H1 | 64.5° | 77.6° |
| N1 | N2 | C5 | H7 | 121.7° | 179.7° |
| N1 | N2 | C5 | N3 | 17.7° | 0.2° |
| N1 | N2 | C5 | C8 | 160.5° | 179.7° |
| N2 | N1 | C4 | H5 | 60.7° | 77.9° |
| N2 | N1 | C4 | H6 | 59.7° | 44.0° |
| N2 | C5 | N3 | C8 | 178.3° | 179.9° |
| N2 | C5 | C8 | C9 | 1.5° | 0.1° |
| N2 | C5 | N3 | C6 | 179.0° | 180.0° |
| N2 | C5 | C8 | C7 | 178.9° | 179.8° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 179.8° | 180.0° |
| C11 | C10 | C9 | C18 | 0.1° | 0.5° |
| C10 | C11 | C12 | C13 | 0.8° | 0.7° |
| C10 | C11 | C12 | H11 | 179.2° | 179.8° |
| C9 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C9 | C8 | C5 | 0.2° | 0.1° |
| C10 | C9 | C8 | C18 | 179.7° | 179.5° |
| C10 | C9 | C8 | C7 | 179.9° | 179.8° |
| C10 | C9 | C18 | C13 | 0.0° | 0.4° |
| C10 | C9 | C18 | N7 | 180.0° | 179.9° |
| C9 | C10 | C11 | H10 | 179.7° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 179.1° |
| C11 | C12 | C13 | C18 | 0.8° | 0.8° |
| C11 | C12 | C13 | N5 | 179.0° | 179.1° |
| C12 | C11 | C10 | H9 | 179.7° | 180.0° |
| N3 | C5 | C8 | C9 | 179.7° | 180.0° |
| N3 | C5 | C8 | C7 | 0.7° | 0.3° |
| C5 | N3 | C6 | N4 | 0.7° | 0.1° |
| N3 | C5 | N2 | H7 | 104.0° | 179.9° |
| C5 | N3 | C6 | H8 | 179.3° | 179.7° |
| C5 | C8 | C9 | C7 | 179.6° | 179.7° |
| C5 | C8 | C9 | C18 | 179.5° | 179.5° |
| C8 | C5 | N3 | C6 | 0.7° | 0.1° |
| C5 | C8 | C7 | N7 | 179.8° | 179.9° |
| C5 | C8 | C7 | N4 | 0.7° | 0.6° |
| C8 | C5 | N2 | H7 | 77.8° | 0.1° |
| C8 | C9 | C18 | C13 | 179.8° | 180.0° |
| C8 | C9 | C18 | N7 | 0.2° | 0.5° |
| C9 | C8 | C7 | N7 | 0.1° | 0.1° |
| C9 | C8 | C7 | N4 | 179.6° | 179.7° |
| C8 | C9 | C10 | H9 | 0.2° | 0.1° |
| C18 | C9 | C8 | C7 | 0.1° | 0.2° |
| C9 | C18 | C13 | C12 | 0.4° | 0.3° |
| C9 | C18 | C13 | N7 | 179.9° | 179.3° |
| C9 | C18 | C13 | N5 | 178.8° | 179.7° |
| C9 | C18 | N7 | C7 | 0.3° | 0.6° |
| C18 | C9 | C10 | H9 | 180.0° | 179.4° |
| C9 | C18 | N7 | H19 | 179.7° | 179.9° |
| N3 | C6 | N4 | H8 | 180.0° | 179.6° |
| N3 | C6 | N4 | C7 | 0.6° | 0.4° |
| C8 | C7 | N7 | C18 | 0.2° | 0.5° |
| C8 | C7 | N4 | C6 | 0.6° | 0.6° |
| C8 | C7 | N7 | N4 | 179.5° | 179.5° |
| C8 | C7 | N7 | H19 | 179.8° | 179.8° |
| C12 | C13 | C18 | N5 | 178.4° | 180.0° |
| C12 | C13 | C18 | N7 | 179.5° | 179.0° |
| C12 | C13 | N5 | C14 | 4.5° | 34.7° |
| C13 | C12 | C11 | H10 | 179.2° | 179.3° |
| C12 | C13 | N5 | H12 | 175.5° | 145.2° |
| C13 | C18 | N7 | C7 | 179.8° | 180.0° |
| C18 | C13 | N5 | C14 | 173.7° | 145.3° |
| C18 | C13 | C12 | H11 | 179.2° | 179.9° |
| C18 | C13 | N5 | H12 | 6.3° | 34.7° |
| C13 | C18 | N7 | H19 | 0.3° | 0.7° |
| N7 | C18 | C13 | N5 | 1.1° | 1.0° |
| C18 | N7 | C7 | H19 | 180.0° | 179.3° |
| C18 | N7 | C7 | N4 | 179.7° | 179.9° |
| C6 | N4 | C7 | N7 | 179.9° | 180.0° |
| C13 | N5 | C14 | O2 | 2.2° | 4.5° |
| C13 | N5 | C14 | H12 | 180.0° | 179.9° |
| C13 | N5 | C14 | N6 | 178.7° | 175.5° |
| N5 | C13 | C12 | H11 | 1.0° | 0.0° |
| C7 | N4 | C6 | H8 | 179.4° | 180.0° |
| N4 | C7 | N7 | H19 | 0.3° | 0.8° |
| O2 | C14 | N5 | N6 | 179.1° | 180.0° |
| O2 | C14 | N6 | C15 | 0.6° | 0.0° |
| O2 | C14 | N5 | H12 | 177.8° | 175.5° |
| O2 | C14 | N6 | H13 | 179.4° | 180.0° |
| N5 | C14 | N6 | C15 | 179.7° | 180.0° |
| N5 | C14 | N6 | H13 | 0.3° | 0.0° |
| C14 | N6 | C15 | H13 | 180.0° | 180.0° |
| C14 | N6 | C15 | C17 | 95.3° | 155.0° |
| C14 | N6 | C15 | C16 | 162.8° | 136.4° |
| C14 | N6 | C15 | H14 | 51.7° | 9.3° |
| N6 | C14 | N5 | H12 | 1.3° | 4.6° |
| N6 | C15 | C17 | C16 | 106.5° | 107.5° |
| N6 | C15 | C17 | H14 | 147.7° | 145.0° |
| N6 | C15 | C16 | H14 | 146.3° | 145.0° |
| N6 | C15 | C17 | H17 | 144.0° | 145.0° |
| N6 | C15 | C17 | H18 | 3.1° | 0.0° |
| N6 | C15 | C16 | H16 | 1.5° | 145.0° |
| N6 | C15 | C16 | H15 | 142.1° | 0.1° |
| C17 | C15 | C16 | H14 | 105.5° | 107.5° |
| C15 | C17 | C16 | H17 | 109.6° | 107.5° |
| C15 | C17 | C16 | H18 | 109.5° | 107.5° |
| C15 | C17 | H17 | H18 | 144.6° | 145.7° |
| C17 | C15 | C16 | H16 | 109.7° | 107.5° |
| C17 | C15 | C16 | H15 | 109.7° | 107.5° |
| C17 | C15 | N6 | H13 | 84.7° | 25.0° |
| C15 | C16 | H16 | H15 | 144.3° | 145.7° |
| C16 | C15 | N6 | H13 | 17.2° | 43.6° |
| C16 | C17 | H17 | H18 | 144.6° | 145.7° |
| C17 | C16 | H16 | H15 | 144.2° | 145.7° |
| H3 | C3 | C2 | H2 | 115.6° | 98.4° |
| H3 | C3 | C2 | H1 | 5.6° | 24.1° |
| H3 | C3 | C4 | H5 | 7.3° | 24.5° |
| H3 | C3 | C4 | H6 | 113.1° | 97.5° |
| H4 | C3 | C2 | H2 | 5.8° | 25.4° |
| H4 | C3 | C2 | H1 | 127.0° | 148.0° |
| H4 | C3 | C4 | H5 | 128.8° | 148.3° |
| H4 | C3 | C4 | H6 | 8.4° | 26.3° |
| H11 | C12 | C11 | H10 | 0.8° | 0.2° |
| H17 | C17 | C15 | H14 | 3.8° | 0.0° |
| H17 | C17 | C16 | H16 | 140.7° | 0.0° |
| H17 | C17 | C16 | H15 | 0.2° | 145.0° |
| H18 | C17 | C15 | H14 | 144.7° | 145.0° |
| H18 | C17 | C16 | H16 | 0.2° | 145.0° |
| H18 | C17 | C16 | H15 | 140.7° | 0.0° |
| H9 | C10 | C11 | H10 | 0.4° | 0.1° |
| H14 | C15 | C16 | H16 | 144.7° | 0.0° |
| H14 | C15 | C16 | H15 | 4.1° | 145.0° |
| H14 | C15 | N6 | H13 | 128.3° | 170.7° |
