A1B9A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C2 | doub | 1.30Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C5 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C6 | sing | 1.40Å | 1.42Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | N4 | sing | 1.48Å | 1.47Å | |
| N4 | C13 | sing | 1.48Å | 1.47Å | |
| C4 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C17 | C18 | sing | 1.53Å | 1.47Å | |
| C15 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| N5 | C19 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C19 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.53Å | 1.49Å | |
| C9 | C13 | sing | 1.51Å | 1.50Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 1.01Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | N2 | 120.8° | 125.9° |
| C1 | N1 | C19 | 128.5° | 125.9° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| N1 | C1 | H2 | 109.4° | 109.5° |
| N1 | N2 | C2 | 107.2° | 109.8° |
| N2 | N1 | C19 | 110.6° | 108.2° |
| N2 | C2 | C3 | 110.4° | 108.6° |
| N2 | C2 | H4 | 124.8° | 125.7° |
| C2 | C3 | C4 | 137.4° | 133.9° |
| C2 | C3 | C19 | 104.5° | 107.1° |
| C3 | C2 | H4 | 124.8° | 125.7° |
| C3 | C4 | C5 | 122.6° | 121.1° |
| C3 | C4 | C14 | 116.8° | 117.8° |
| C4 | C3 | C19 | 118.1° | 118.9° |
| C4 | C5 | O1 | 119.8° | 120.0° |
| C4 | C5 | N3 | 116.5° | 120.0° |
| C5 | C4 | C14 | 120.3° | 121.1° |
| O1 | C5 | N3 | 123.6° | 120.0° |
| C5 | N3 | C6 | 127.4° | 120.0° |
| C5 | N3 | H5 | 116.3° | 120.0° |
| N3 | C6 | C7 | 120.4° | 120.0° |
| N3 | C6 | C11 | 118.6° | 120.1° |
| C6 | N3 | H5 | 116.3° | 120.0° |
| C6 | C7 | C8 | 120.4° | 119.9° |
| C7 | C6 | C11 | 120.7° | 119.9° |
| C6 | C7 | H6 | 119.8° | 120.1° |
| C7 | C8 | C9 | 118.9° | 120.1° |
| C8 | C7 | H6 | 119.8° | 120.0° |
| C7 | C8 | H7 | 120.6° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.1° |
| C8 | C9 | C13 | 129.7° | 131.6° |
| C9 | C8 | H7 | 120.5° | 119.9° |
| C9 | C10 | C11 | 120.8° | 120.1° |
| C9 | C10 | C12 | 109.4° | 108.2° |
| C10 | C9 | C13 | 109.4° | 108.3° |
| C11 | C10 | C12 | 129.8° | 131.7° |
| C10 | C11 | C6 | 118.2° | 120.0° |
| C10 | C11 | H8 | 120.9° | 120.0° |
| C10 | C12 | N4 | 101.5° | 105.7° |
| C10 | C12 | H9 | 111.4° | 110.2° |
| C10 | C12 | H10 | 111.4° | 110.2° |
| C12 | N4 | C13 | 108.5° | 103.9° |
| N4 | C12 | H9 | 111.4° | 109.9° |
| N4 | C12 | H10 | 111.4° | 110.4° |
| C12 | N4 | H11 | 109.7° | 111.0° |
| N4 | C13 | C9 | 101.1° | 105.6° |
| N4 | C13 | H12 | 111.5° | 110.2° |
| N4 | C13 | H13 | 111.5° | 110.3° |
| C13 | N4 | H11 | 109.7° | 110.8° |
| C4 | C14 | C15 | 120.5° | 119.4° |
| C4 | C14 | H14 | 119.7° | 120.3° |
| C14 | C15 | C16 | 120.9° | 119.2° |
| C14 | C15 | N5 | 122.5° | 121.6° |
| C15 | C14 | H14 | 119.8° | 120.3° |
| C15 | C16 | C17 | 120.6° | 117.5° |
| C16 | C15 | N5 | 116.5° | 119.2° |
| C15 | C16 | C18 | 119.6° | 117.5° |
| C15 | C16 | H15 | 115.4° | 115.6° |
| C16 | C17 | C18 | 60.4° | 60.0° |
| C17 | C16 | C18 | 58.9° | 60.0° |
| C16 | C17 | H16 | 119.9° | 117.5° |
| C16 | C17 | H17 | 119.9° | 117.5° |
| C17 | C16 | H15 | 115.3° | 117.5° |
| C17 | C18 | C16 | 60.6° | 60.0° |
| C18 | C17 | H16 | 119.9° | 117.5° |
| C18 | C17 | H17 | 119.9° | 117.5° |
| C17 | C18 | H18 | 119.9° | 117.5° |
| C17 | C18 | H19 | 119.9° | 117.5° |
| C15 | N5 | C19 | 117.8° | 122.0° |
| N5 | C19 | N1 | 128.4° | 133.4° |
| N5 | C19 | C3 | 124.3° | 120.2° |
| N1 | C19 | C3 | 107.3° | 106.4° |
| C6 | C11 | H8 | 120.9° | 120.0° |
| C18 | C16 | H15 | 115.3° | 117.5° |
| C16 | C18 | H18 | 119.9° | 117.5° |
| C16 | C18 | H19 | 119.9° | 117.5° |
| C9 | C13 | H12 | 111.5° | 110.2° |
| C9 | C13 | H13 | 111.6° | 110.2° |
| H12 | C13 | H13 | 109.5° | 110.2° |
| H16 | C17 | H17 | 109.5° | 115.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 110.2° |
| H18 | C18 | H19 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | N2 | C19 | 179.0° | 179.8° |
| C1 | N1 | N2 | C2 | 177.6° | 179.8° |
| C1 | N1 | C19 | N5 | 0.1° | 0.2° |
| C1 | N1 | C19 | C3 | 178.5° | 179.8° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.1° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| N1 | N2 | C2 | C3 | 1.8° | 0.0° |
| N2 | N1 | C19 | N5 | 178.8° | 180.0° |
| N2 | N1 | C19 | C3 | 0.3° | 0.0° |
| N2 | N1 | C1 | H1 | 0.0° | 90.0° |
| N2 | N1 | C1 | H3 | 120.0° | 150.0° |
| N2 | N1 | C1 | H2 | 120.0° | 30.0° |
| N1 | N2 | C2 | H4 | 178.2° | 179.9° |
| N2 | C2 | C3 | H4 | 180.0° | 180.0° |
| N2 | C2 | C3 | C4 | 179.4° | 180.0° |
| C2 | N2 | N1 | C19 | 1.3° | 0.0° |
| N2 | C2 | C3 | C19 | 1.6° | 0.0° |
| C2 | C3 | C4 | C19 | 177.6° | 180.0° |
| C2 | C3 | C4 | C5 | 6.3° | 0.1° |
| C2 | C3 | C4 | C14 | 179.7° | 180.0° |
| C2 | C3 | C19 | N5 | 177.8° | 180.0° |
| C2 | C3 | C19 | N1 | 0.7° | 0.0° |
| C3 | C4 | C5 | C14 | 173.7° | 179.9° |
| C3 | C4 | C5 | O1 | 16.9° | 0.1° |
| C3 | C4 | C5 | N3 | 160.6° | 180.0° |
| C3 | C4 | C14 | C15 | 2.9° | 0.0° |
| C4 | C3 | C19 | N5 | 0.5° | 0.0° |
| C4 | C3 | C19 | N1 | 179.1° | 180.0° |
| C4 | C3 | C2 | H4 | 0.6° | 0.1° |
| C3 | C4 | C14 | H14 | 177.1° | 179.9° |
| C4 | C5 | O1 | N3 | 177.3° | 180.0° |
| C4 | C5 | N3 | C6 | 178.1° | 174.7° |
| C5 | C4 | C14 | C15 | 177.0° | 179.9° |
| C5 | C4 | C3 | C19 | 176.0° | 180.0° |
| C4 | C5 | N3 | H5 | 1.9° | 5.3° |
| C5 | C4 | C14 | H14 | 3.0° | 0.0° |
| O1 | C5 | N3 | C6 | 0.7° | 5.3° |
| O1 | C5 | C4 | C14 | 156.8° | 180.0° |
| O1 | C5 | N3 | H5 | 179.3° | 174.7° |
| C5 | N3 | C6 | H5 | 180.0° | 180.0° |
| C5 | N3 | C6 | C7 | 27.6° | 33.4° |
| N3 | C5 | C4 | C14 | 25.7° | 0.0° |
| C5 | N3 | C6 | C11 | 146.9° | 146.9° |
| N3 | C6 | C7 | C11 | 174.4° | 179.7° |
| N3 | C6 | C7 | C8 | 179.1° | 180.0° |
| N3 | C6 | C11 | C10 | 178.6° | 179.7° |
| N3 | C6 | C7 | H6 | 0.9° | 0.1° |
| N3 | C6 | C11 | H8 | 1.4° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 4.3° | 0.0° |
| C7 | C6 | C11 | C10 | 4.1° | 0.6° |
| C7 | C6 | N3 | H5 | 152.4° | 146.7° |
| C6 | C7 | C8 | H7 | 175.7° | 179.9° |
| C7 | C6 | C11 | H8 | 175.9° | 179.7° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 3.4° | 0.0° |
| C8 | C7 | C6 | C11 | 4.7° | 0.3° |
| C7 | C8 | C9 | C13 | 178.9° | 179.9° |
| C8 | C9 | C10 | C13 | 176.3° | 180.0° |
| C8 | C9 | C10 | C11 | 2.9° | 0.3° |
| C8 | C9 | C10 | C12 | 178.0° | 179.8° |
| C8 | C9 | C13 | N4 | 164.1° | 162.4° |
| C9 | C8 | C7 | H6 | 175.7° | 179.9° |
| C8 | C9 | C13 | H12 | 77.3° | 78.6° |
| C8 | C9 | C13 | H13 | 45.5° | 43.3° |
| C9 | C10 | C11 | C12 | 178.8° | 179.4° |
| C9 | C10 | C12 | N4 | 17.3° | 17.3° |
| C10 | C9 | C13 | N4 | 20.0° | 17.5° |
| C9 | C10 | C11 | C6 | 3.2° | 0.6° |
| C10 | C9 | C8 | H7 | 176.6° | 179.9° |
| C10 | C9 | C13 | H12 | 98.6° | 101.5° |
| C10 | C9 | C13 | H13 | 138.7° | 136.7° |
| C9 | C10 | C11 | H8 | 176.8° | 179.7° |
| C9 | C10 | C12 | H9 | 101.4° | 136.1° |
| C9 | C10 | C12 | H10 | 136.0° | 102.0° |
| C11 | C10 | C12 | N4 | 161.6° | 162.1° |
| C10 | C11 | C6 | H8 | 180.0° | 179.6° |
| C11 | C10 | C9 | C13 | 179.2° | 179.6° |
| C11 | C10 | C12 | H9 | 79.7° | 43.4° |
| C11 | C10 | C12 | H10 | 42.9° | 78.6° |
| C10 | C12 | N4 | H9 | 118.7° | 119.0° |
| C10 | C12 | N4 | H10 | 118.7° | 119.2° |
| C10 | C12 | N4 | C13 | 30.7° | 27.4° |
| C12 | C10 | C11 | C6 | 178.0° | 180.0° |
| C12 | C10 | C9 | C13 | 1.8° | 0.1° |
| C12 | C10 | C11 | H8 | 2.0° | 0.4° |
| C10 | C12 | H9 | H10 | 123.7° | 121.9° |
| C10 | C12 | N4 | H11 | 150.5° | 91.7° |
| C12 | N4 | C13 | H11 | 119.9° | 119.3° |
| C12 | N4 | C13 | C9 | 31.6° | 27.5° |
| C12 | N4 | C13 | H12 | 87.0° | 91.5° |
| C12 | N4 | C13 | H13 | 150.3° | 146.6° |
| N4 | C12 | H9 | H10 | 123.7° | 121.9° |
| N4 | C13 | C9 | H12 | 118.6° | 119.0° |
| N4 | C13 | C9 | H13 | 118.6° | 119.1° |
| N4 | C13 | H12 | H13 | 123.9° | 121.9° |
| C13 | N4 | C12 | H9 | 88.0° | 146.4° |
| C13 | N4 | C12 | H10 | 149.3° | 91.8° |
| C4 | C14 | C15 | H14 | 180.0° | 179.9° |
| C4 | C14 | C15 | C16 | 177.8° | 180.0° |
| C4 | C14 | C15 | N5 | 1.1° | 0.0° |
| C14 | C4 | C3 | C19 | 2.1° | 0.0° |
| C14 | C15 | C16 | N5 | 178.9° | 180.0° |
| C14 | C15 | C16 | C17 | 157.8° | 85.0° |
| C14 | C15 | N5 | C19 | 1.6° | 0.1° |
| C14 | C15 | C16 | C18 | 132.9° | 16.4° |
| C14 | C15 | C16 | H15 | 11.6° | 129.3° |
| C15 | C16 | C17 | C18 | 108.2° | 107.5° |
| C15 | C16 | C17 | H15 | 146.2° | 145.0° |
| C16 | C15 | N5 | C19 | 179.5° | 180.0° |
| C15 | C16 | C18 | H15 | 144.6° | 145.1° |
| C15 | C16 | C17 | H16 | 142.2° | 145.1° |
| C15 | C16 | C17 | H17 | 1.4° | 0.0° |
| C16 | C15 | C14 | H14 | 2.2° | 0.1° |
| C15 | C16 | C18 | H18 | 140.4° | 145.0° |
| C15 | C16 | C18 | H19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H16 | 109.6° | 107.5° |
| C16 | C17 | C18 | H17 | 109.6° | 107.6° |
| C17 | C16 | C15 | N5 | 23.3° | 95.0° |
| C17 | C16 | C18 | H15 | 105.5° | 107.4° |
| C16 | C17 | H16 | H17 | 144.5° | 145.8° |
| C17 | C16 | C18 | H18 | 109.6° | 107.5° |
| C17 | C16 | C18 | H19 | 109.6° | 107.5° |
| C18 | C17 | H16 | H17 | 144.5° | 145.6° |
| C17 | C18 | H18 | H19 | 144.4° | 145.8° |
| C15 | N5 | C19 | N1 | 179.4° | 180.0° |
| C15 | N5 | C19 | C3 | 2.4° | 0.0° |
| N5 | C15 | C16 | C18 | 46.0° | 163.6° |
| N5 | C15 | C14 | H14 | 178.9° | 180.0° |
| N5 | C15 | C16 | H15 | 169.5° | 50.6° |
| N5 | C19 | N1 | C3 | 178.5° | 179.9° |
| C19 | N1 | C1 | H1 | 178.8° | 90.2° |
| C19 | N1 | C1 | H3 | 58.8° | 29.8° |
| C19 | N1 | C1 | H2 | 61.2° | 149.7° |
| C19 | C3 | C2 | H4 | 178.5° | 179.9° |
| C11 | C6 | N3 | H5 | 33.1° | 33.0° |
| C11 | C6 | C7 | H6 | 175.3° | 179.8° |
| C16 | C18 | H18 | H19 | 144.4° | 145.7° |
| C13 | C9 | C8 | H7 | 1.1° | 0.1° |
| C9 | C13 | H12 | H13 | 123.9° | 121.9° |
| C9 | C13 | N4 | H11 | 151.5° | 91.8° |
| H6 | C7 | C8 | H7 | 4.3° | 0.0° |
| H12 | C13 | N4 | H11 | 32.8° | 149.2° |
| H13 | C13 | N4 | H11 | 89.9° | 27.3° |
| H16 | C17 | C16 | H15 | 4.1° | 0.1° |
| H16 | C17 | C18 | H18 | 0.1° | 0.1° |
| H16 | C17 | C18 | H19 | 140.8° | 145.0° |
| H17 | C17 | C16 | H15 | 144.9° | 145.0° |
| H17 | C17 | C18 | H18 | 140.8° | 145.0° |
| H17 | C17 | C18 | H19 | 0.1° | 0.1° |
| H1 | C1 | H3 | H2 | 120.0° | 119.9° |
| H9 | C12 | N4 | H11 | 31.8° | 27.2° |
| H10 | C12 | N4 | H11 | 90.8° | 149.1° |
| H15 | C16 | C18 | H18 | 4.2° | 0.0° |
| H15 | C16 | C18 | H19 | 144.9° | 145.0° |
