A1AAA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C12 | sing | 1.34Å | 1.37Å | Aromatic |
| N6 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| C12 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | N5 | sing | 1.35Å | 1.37Å | Aromatic |
| N3 | C6 | sing | 1.38Å | 1.40Å | |
| N2 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C5 | sing | 1.34Å | 1.35Å | Aromatic |
| N5 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| N5 | C13 | sing | 1.46Å | 1.45Å | |
| C9 | C5 | sing | 1.48Å | 1.44Å | |
| C6 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C3 | sing | 1.42Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | N4 | sing | 1.31Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| N4 | C1 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.39Å | 1.41Å | |
| N1 | C10 | sing | 1.40Å | 1.37Å | |
| N8 | C10 | doub | 1.31Å | 1.34Å | Aromatic |
| N8 | N7 | sing | 1.40Å | 1.34Å | Aromatic |
| C10 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | N7 | sing | 1.47Å | 1.45Å | |
| N7 | C15 | sing | 1.35Å | 1.36Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.38Å | Aromatic |
| C14 | C16 | sing | 1.51Å | 1.47Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N6 | C11 | 104.3° | 109.6° |
| N6 | C12 | C9 | 112.0° | 107.9° |
| N6 | C12 | H8 | 124.0° | 126.1° |
| N6 | C11 | N5 | 112.0° | 109.0° |
| N6 | C11 | H7 | 124.0° | 125.5° |
| C12 | C9 | N5 | 104.0° | 106.4° |
| C12 | C9 | C5 | 128.7° | 126.7° |
| C9 | C12 | H8 | 124.0° | 126.0° |
| C11 | N5 | C9 | 107.7° | 107.1° |
| C11 | N5 | C13 | 124.6° | 126.4° |
| N5 | C11 | H7 | 124.0° | 125.5° |
| N3 | C6 | N2 | 117.5° | 120.0° |
| N3 | C6 | C7 | 120.4° | 120.0° |
| C6 | N3 | H5 | 109.5° | 120.0° |
| C6 | N3 | H4 | 109.4° | 120.0° |
| C6 | N2 | C5 | 118.4° | 122.6° |
| N2 | C6 | C7 | 122.1° | 119.9° |
| N2 | C5 | C9 | 111.2° | 119.2° |
| N2 | C5 | C4 | 123.6° | 121.5° |
| C9 | N5 | C13 | 127.7° | 126.4° |
| N5 | C9 | C5 | 127.3° | 126.8° |
| N5 | C13 | H11 | 109.5° | 109.5° |
| N5 | C13 | H10 | 109.5° | 109.5° |
| N5 | C13 | H9 | 109.5° | 109.5° |
| C9 | C5 | C4 | 125.2° | 119.3° |
| C6 | C7 | C8 | 125.0° | 122.4° |
| C6 | C7 | C3 | 118.8° | 118.7° |
| C5 | C4 | C3 | 118.2° | 118.6° |
| C5 | C4 | H3 | 120.9° | 120.7° |
| C8 | C7 | C3 | 116.2° | 118.8° |
| C7 | C8 | N4 | 125.3° | 120.1° |
| C7 | C8 | H6 | 117.4° | 120.0° |
| C7 | C3 | C4 | 118.8° | 118.6° |
| C7 | C3 | C2 | 118.9° | 118.5° |
| C4 | C3 | C2 | 122.3° | 122.9° |
| C3 | C4 | H3 | 120.9° | 120.8° |
| C8 | N4 | C1 | 118.1° | 122.8° |
| N4 | C8 | H6 | 117.4° | 119.9° |
| C3 | C2 | C1 | 120.6° | 118.3° |
| C3 | C2 | H2 | 119.7° | 120.8° |
| N4 | C1 | C2 | 120.9° | 121.5° |
| N4 | C1 | N1 | 117.4° | 119.3° |
| C2 | C1 | N1 | 121.8° | 119.2° |
| C1 | C2 | H2 | 119.7° | 120.8° |
| C1 | N1 | C10 | 127.0° | 119.9° |
| C1 | N1 | H1 | 116.5° | 120.1° |
| N1 | C10 | N8 | 127.3° | 126.0° |
| N1 | C10 | C14 | 122.3° | 126.0° |
| C10 | N1 | H1 | 116.5° | 120.0° |
| C10 | N8 | N7 | 104.8° | 108.1° |
| N8 | C10 | C14 | 110.5° | 108.1° |
| N8 | N7 | C17 | 121.1° | 126.0° |
| N8 | N7 | C15 | 113.3° | 108.1° |
| C10 | C14 | C15 | 105.6° | 107.9° |
| C10 | C14 | C16 | 129.2° | 126.1° |
| C17 | N7 | C15 | 125.6° | 125.9° |
| N7 | C17 | H16 | 109.5° | 109.5° |
| N7 | C17 | H18 | 109.5° | 109.5° |
| N7 | C17 | H17 | 109.5° | 109.5° |
| N7 | C15 | C14 | 105.8° | 107.8° |
| N7 | C15 | H12 | 127.1° | 126.1° |
| C15 | C14 | C16 | 125.2° | 126.1° |
| C14 | C15 | H12 | 127.1° | 126.1° |
| C14 | C16 | H15 | 109.5° | 109.5° |
| C14 | C16 | H14 | 109.5° | 109.5° |
| C14 | C16 | H13 | 109.4° | 109.4° |
| H15 | C16 | H14 | 109.5° | 109.5° |
| H15 | C16 | H13 | 109.5° | 109.5° |
| H14 | C16 | H13 | 109.5° | 109.5° |
| H16 | C17 | H18 | 109.4° | 109.4° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H18 | C17 | H17 | 109.4° | 109.5° |
| H11 | C13 | H10 | 109.4° | 109.5° |
| H11 | C13 | H9 | 109.5° | 109.5° |
| H10 | C13 | H9 | 109.5° | 109.4° |
| H5 | N3 | H4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C12 | C9 | H8 | 180.0° | 179.7° |
| C12 | N6 | C11 | N5 | 0.1° | 0.2° |
| N6 | C12 | C9 | N5 | 1.1° | 0.2° |
| N6 | C12 | C9 | C5 | 178.5° | 179.7° |
| C12 | N6 | C11 | H7 | 179.9° | 179.9° |
| C11 | N6 | C12 | C9 | 0.6° | 0.0° |
| N6 | C11 | N5 | H7 | 180.0° | 179.7° |
| N6 | C11 | N5 | C9 | 0.8° | 0.3° |
| N6 | C11 | N5 | C13 | 179.2° | 180.0° |
| C11 | N6 | C12 | H8 | 179.4° | 179.7° |
| C12 | C9 | N5 | C11 | 1.1° | 0.3° |
| C12 | C9 | C5 | N2 | 32.0° | 175.0° |
| C12 | C9 | N5 | C5 | 177.4° | 179.9° |
| C12 | C9 | N5 | C13 | 178.9° | 180.0° |
| C12 | C9 | C5 | C4 | 149.1° | 5.0° |
| C11 | N5 | C9 | C13 | 180.0° | 179.7° |
| C11 | N5 | C9 | C5 | 178.5° | 179.6° |
| C11 | N5 | C13 | H11 | 180.0° | 86.8° |
| C11 | N5 | C13 | H10 | 60.0° | 153.1° |
| C11 | N5 | C13 | H9 | 60.0° | 33.2° |
| N3 | C6 | N2 | C7 | 178.4° | 179.4° |
| N3 | C6 | N2 | C5 | 179.6° | 179.7° |
| N3 | C6 | C7 | C8 | 1.0° | 0.1° |
| N3 | C6 | C7 | C3 | 179.4° | 180.0° |
| C6 | N3 | H5 | H4 | 120.0° | 179.9° |
| C6 | N2 | C5 | C9 | 178.4° | 179.3° |
| C6 | N2 | C5 | C4 | 0.5° | 0.6° |
| N2 | C6 | C7 | C8 | 177.4° | 179.5° |
| N2 | C6 | C7 | C3 | 2.2° | 0.6° |
| N2 | C6 | N3 | H5 | 0.0° | 179.4° |
| N2 | C6 | N3 | H4 | 120.0° | 0.6° |
| N2 | C5 | C9 | N5 | 144.7° | 4.9° |
| N2 | C5 | C9 | C4 | 178.9° | 179.9° |
| C5 | N2 | C6 | C7 | 1.1° | 0.9° |
| N2 | C5 | C4 | C3 | 1.0° | 0.0° |
| N2 | C5 | C4 | H3 | 179.0° | 179.7° |
| N5 | C9 | C5 | C4 | 34.1° | 175.1° |
| N5 | C9 | C12 | H8 | 178.9° | 179.9° |
| C9 | N5 | C11 | H7 | 179.2° | 180.0° |
| C9 | N5 | C13 | H11 | 0.0° | 93.5° |
| C9 | N5 | C13 | H10 | 120.0° | 26.5° |
| C9 | N5 | C13 | H9 | 120.0° | 146.4° |
| C13 | N5 | C9 | C5 | 1.5° | 0.1° |
| C13 | N5 | C11 | H7 | 0.8° | 0.3° |
| N5 | C13 | H11 | H10 | 120.0° | 120.0° |
| N5 | C13 | H11 | H9 | 120.0° | 120.1° |
| N5 | C13 | H10 | H9 | 120.0° | 120.0° |
| C9 | C5 | C4 | C3 | 177.7° | 180.0° |
| C9 | C5 | C4 | H3 | 2.3° | 0.3° |
| C5 | C9 | C12 | H8 | 1.6° | 0.0° |
| C6 | C7 | C8 | C3 | 179.6° | 180.0° |
| C6 | C7 | C3 | C4 | 1.6° | 0.0° |
| C6 | C7 | C8 | N4 | 180.0° | 180.0° |
| C6 | C7 | C3 | C2 | 179.5° | 180.0° |
| C6 | C7 | C8 | H6 | 0.0° | 0.0° |
| C7 | C6 | N3 | H5 | 178.4° | 0.1° |
| C7 | C6 | N3 | H4 | 58.5° | 180.0° |
| C5 | C4 | C3 | C7 | 0.1° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 177.9° | 179.8° |
| C8 | C7 | C3 | C4 | 178.0° | 180.0° |
| C7 | C8 | N4 | H6 | 180.0° | 179.9° |
| C8 | C7 | C3 | C2 | 0.1° | 0.0° |
| C7 | C8 | N4 | C1 | 0.6° | 0.1° |
| C7 | C3 | C4 | C2 | 177.8° | 180.0° |
| C3 | C7 | C8 | N4 | 0.4° | 0.0° |
| C7 | C3 | C2 | C1 | 0.3° | 0.0° |
| C7 | C3 | C4 | H3 | 179.9° | 180.0° |
| C7 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | C7 | C8 | H6 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 178.2° | 180.0° |
| C4 | C3 | C2 | H2 | 1.9° | 0.0° |
| C8 | N4 | C1 | C2 | 0.3° | 0.1° |
| C8 | N4 | C1 | N1 | 179.1° | 180.0° |
| C3 | C2 | C1 | N4 | 0.2° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | N1 | 179.5° | 180.0° |
| C2 | C3 | C4 | H3 | 2.1° | 0.0° |
| N4 | C1 | C2 | N1 | 179.3° | 179.9° |
| N4 | C1 | N1 | C10 | 155.1° | 5.5° |
| N4 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | N4 | C8 | H6 | 179.4° | 180.0° |
| N4 | C1 | N1 | H1 | 24.9° | 174.4° |
| C2 | C1 | N1 | C10 | 24.3° | 174.4° |
| C2 | C1 | N1 | H1 | 155.7° | 5.7° |
| C1 | N1 | C10 | H1 | 180.0° | 179.9° |
| C1 | N1 | C10 | N8 | 0.5° | 5.6° |
| C1 | N1 | C10 | C14 | 180.0° | 174.4° |
| N1 | C1 | C2 | H2 | 0.6° | 0.1° |
| N1 | C10 | N8 | C14 | 179.5° | 179.9° |
| N1 | C10 | N8 | N7 | 179.2° | 179.7° |
| N1 | C10 | C14 | C15 | 179.2° | 180.0° |
| N1 | C10 | C14 | C16 | 0.7° | 0.0° |
| C10 | N8 | N7 | C17 | 179.7° | 180.0° |
| C10 | N8 | N7 | C15 | 0.2° | 0.4° |
| N8 | C10 | C14 | C15 | 0.3° | 0.0° |
| N8 | C10 | C14 | C16 | 179.8° | 180.0° |
| N8 | C10 | N1 | H1 | 179.5° | 174.5° |
| N7 | N8 | C10 | C14 | 0.3° | 0.2° |
| N8 | N7 | C17 | C15 | 179.5° | 179.5° |
| N8 | N7 | C15 | C14 | 0.0° | 0.4° |
| N8 | N7 | C15 | H12 | 180.0° | 179.9° |
| N8 | N7 | C17 | H16 | 0.0° | 90.0° |
| N8 | N7 | C17 | H18 | 120.0° | 150.0° |
| N8 | N7 | C17 | H17 | 120.0° | 29.9° |
| C10 | C14 | C15 | N7 | 0.1° | 0.2° |
| C10 | C14 | C15 | C16 | 179.9° | 180.0° |
| C10 | C14 | C15 | H12 | 179.9° | 180.0° |
| C10 | C14 | C16 | H15 | 90.1° | 90.0° |
| C10 | C14 | C16 | H14 | 149.9° | 30.0° |
| C10 | C14 | C16 | H13 | 29.9° | 150.0° |
| C14 | C10 | N1 | H1 | 0.1° | 5.5° |
| C17 | N7 | C15 | C14 | 179.5° | 180.0° |
| C17 | N7 | C15 | H12 | 0.5° | 0.2° |
| N7 | C17 | H16 | H18 | 120.0° | 120.0° |
| N7 | C17 | H16 | H17 | 120.0° | 120.0° |
| N7 | C17 | H18 | H17 | 120.0° | 120.0° |
| N7 | C15 | C14 | H12 | 180.0° | 179.8° |
| N7 | C15 | C14 | C16 | 180.0° | 179.8° |
| C15 | N7 | C17 | H16 | 179.5° | 90.4° |
| C15 | N7 | C17 | H18 | 60.5° | 29.5° |
| C15 | N7 | C17 | H17 | 59.4° | 149.6° |
| C15 | C14 | C16 | H15 | 90.0° | 90.0° |
| C15 | C14 | C16 | H14 | 29.9° | 150.0° |
| C15 | C14 | C16 | H13 | 150.0° | 30.0° |
| C16 | C14 | C15 | H12 | 0.0° | 0.0° |
| C14 | C16 | H15 | H14 | 120.0° | 120.0° |
| C14 | C16 | H15 | H13 | 120.0° | 119.9° |
| C14 | C16 | H14 | H13 | 120.0° | 119.9° |
| H15 | C16 | H14 | H13 | 120.0° | 120.0° |
| H16 | C17 | H18 | H17 | 120.0° | 120.0° |
| H11 | C13 | H10 | H9 | 120.0° | 119.9° |
