A1C03
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C19 | doub | 1.41Å | 1.36Å | Aromatic |
| C1 | N1 | sing | 1.38Å | 1.46Å | |
| C1 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.53Å | |
| C10 | C17 | doub | 1.40Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.32Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.53Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.53Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.53Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.32Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| C19 | C3 | sing | 1.41Å | 1.47Å | Aromatic |
| C19 | C7 | sing | 1.46Å | 1.49Å | Aromatic |
| C2 | N2 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.31Å | 1.36Å | Aromatic |
| C3 | N3 | doub | 1.33Å | 1.32Å | Aromatic |
| C3 | N4 | sing | 1.36Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C4 | C6 | sing | 1.53Å | 1.56Å | |
| C4 | N4 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.48Å | |
| C7 | N5 | doub | 1.31Å | 1.28Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.42Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | N6 | sing | 1.32Å | 1.36Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.40Å | |
| N4 | N5 | sing | 1.40Å | 1.29Å | Aromatic |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C1 | N1 | 119.9° | 120.8° |
| C19 | C1 | N2 | 119.4° | 118.3° |
| C1 | C19 | C3 | 115.5° | 118.5° |
| C1 | C19 | C7 | 145.6° | 135.1° |
| N1 | C1 | N2 | 120.7° | 120.9° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N2 | C2 | 118.8° | 121.1° |
| C11 | C10 | C17 | 122.5° | 120.9° |
| C11 | C10 | C9 | 118.5° | 120.9° |
| C10 | C11 | C12 | 122.5° | 120.1° |
| C10 | C11 | C16 | 117.0° | 120.1° |
| C17 | C10 | C9 | 118.9° | 118.3° |
| C10 | C17 | C18 | 118.7° | 119.1° |
| C10 | C17 | H15 | 120.7° | 120.5° |
| C10 | C9 | C8 | 121.4° | 119.0° |
| C10 | C9 | H9 | 119.3° | 120.5° |
| C12 | C11 | C16 | 120.5° | 119.7° |
| C11 | C12 | C13 | 119.6° | 119.9° |
| C11 | C12 | H10 | 120.2° | 120.1° |
| C11 | C16 | C15 | 119.8° | 119.9° |
| C11 | C16 | H14 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C12 | C13 | H11 | 120.0° | 119.9° |
| C13 | C12 | H10 | 120.2° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.3° |
| C14 | C13 | H11 | 120.0° | 120.0° |
| C13 | C14 | H12 | 120.0° | 119.8° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C14 | C15 | H13 | 119.9° | 120.0° |
| C15 | C14 | H12 | 120.0° | 119.9° |
| C16 | C15 | H13 | 119.9° | 119.9° |
| C15 | C16 | H14 | 120.1° | 120.0° |
| C17 | C18 | N6 | 123.6° | 120.9° |
| C18 | C17 | H15 | 120.6° | 120.4° |
| C17 | C18 | H16 | 118.2° | 119.5° |
| C18 | N6 | C8 | 117.7° | 121.9° |
| N6 | C18 | H16 | 118.2° | 119.6° |
| C3 | C19 | C7 | 99.0° | 106.4° |
| C19 | C3 | N3 | 128.1° | 118.6° |
| C19 | C3 | N4 | 102.7° | 106.7° |
| C19 | C7 | N5 | 116.8° | 107.5° |
| C19 | C7 | O1 | 123.6° | 126.3° |
| N2 | C2 | N3 | 129.3° | 122.7° |
| N2 | C2 | H3 | 115.3° | 118.6° |
| C2 | N3 | C3 | 108.9° | 120.7° |
| N3 | C2 | H3 | 115.3° | 118.6° |
| N3 | C3 | N4 | 129.1° | 134.6° |
| C3 | N4 | C4 | 120.7° | 125.3° |
| C3 | N4 | N5 | 117.9° | 109.3° |
| C5 | C4 | C6 | 56.6° | 60.0° |
| C5 | C4 | N4 | 132.1° | 117.5° |
| C4 | C5 | C6 | 61.4° | 60.1° |
| C5 | C4 | H4 | 108.4° | 117.5° |
| C4 | C5 | H5 | 119.8° | 117.5° |
| C4 | C5 | H6 | 119.8° | 117.5° |
| C6 | C4 | N4 | 131.6° | 117.4° |
| C4 | C6 | C5 | 62.0° | 60.0° |
| C6 | C4 | H4 | 108.5° | 117.5° |
| C4 | C6 | H8 | 119.6° | 117.5° |
| C4 | C6 | H7 | 119.7° | 117.5° |
| C4 | N4 | N5 | 121.4° | 125.4° |
| N4 | C4 | H4 | 109.6° | 115.6° |
| C6 | C5 | H5 | 119.7° | 117.5° |
| C6 | C5 | H6 | 119.8° | 117.5° |
| C5 | C6 | H8 | 119.6° | 117.5° |
| C5 | C6 | H7 | 119.7° | 117.5° |
| N5 | C7 | O1 | 119.4° | 126.2° |
| C7 | N5 | N4 | 103.5° | 110.0° |
| C7 | O1 | C8 | 119.2° | 118.0° |
| C9 | C8 | N6 | 119.7° | 120.8° |
| C9 | C8 | O1 | 117.6° | 119.6° |
| C8 | C9 | H9 | 119.3° | 120.5° |
| N6 | C8 | O1 | 122.7° | 119.6° |
| H2 | N1 | H1 | 109.5° | 120.0° |
| H5 | C5 | H6 | 109.5° | 115.5° |
| H8 | C6 | H7 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C1 | N1 | N2 | 179.2° | 179.9° |
| C1 | C19 | C3 | C7 | 179.6° | 179.9° |
| C19 | C1 | N2 | C2 | 0.5° | 0.1° |
| C1 | C19 | C3 | N3 | 0.2° | 0.0° |
| C1 | C19 | C3 | N4 | 179.8° | 179.9° |
| C1 | C19 | C7 | N5 | 179.4° | 179.9° |
| C1 | C19 | C7 | O1 | 3.3° | 0.1° |
| C19 | C1 | N1 | H2 | 179.2° | 0.1° |
| C19 | C1 | N1 | H1 | 59.2° | 179.7° |
| N1 | C1 | C19 | C3 | 179.7° | 180.0° |
| N1 | C1 | C19 | C7 | 0.5° | 0.1° |
| N1 | C1 | N2 | C2 | 179.7° | 180.0° |
| C1 | N1 | H2 | H1 | 120.0° | 179.8° |
| N2 | C1 | C19 | C3 | 0.6° | 0.1° |
| N2 | C1 | C19 | C7 | 178.7° | 180.0° |
| C1 | N2 | C2 | N3 | 0.1° | 0.1° |
| N2 | C1 | N1 | H2 | 0.0° | 180.0° |
| N2 | C1 | N1 | H1 | 120.0° | 0.2° |
| C1 | N2 | C2 | H3 | 179.9° | 180.0° |
| C11 | C10 | C17 | C9 | 177.6° | 180.0° |
| C10 | C11 | C12 | C16 | 177.4° | 179.5° |
| C10 | C11 | C12 | C13 | 179.0° | 180.0° |
| C10 | C11 | C16 | C15 | 178.8° | 179.7° |
| C11 | C10 | C17 | C18 | 178.6° | 180.0° |
| C11 | C10 | C9 | C8 | 178.2° | 180.0° |
| C11 | C10 | C17 | H15 | 1.4° | 0.0° |
| C10 | C11 | C12 | H10 | 1.0° | 0.0° |
| C10 | C11 | C16 | H14 | 1.2° | 0.2° |
| C11 | C10 | C9 | H9 | 1.8° | 0.0° |
| C17 | C10 | C11 | C12 | 137.2° | 0.0° |
| C17 | C10 | C11 | C16 | 45.3° | 179.5° |
| C10 | C17 | C18 | H15 | 180.0° | 180.0° |
| C10 | C17 | C18 | N6 | 0.9° | 0.0° |
| C17 | C10 | C9 | C8 | 0.5° | 0.0° |
| C10 | C17 | C18 | H16 | 179.1° | 180.0° |
| C17 | C10 | C9 | H9 | 179.5° | 180.0° |
| C9 | C10 | C11 | C12 | 45.3° | 180.0° |
| C9 | C10 | C11 | C16 | 132.2° | 0.5° |
| C9 | C10 | C17 | C18 | 1.1° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | N6 | 0.2° | 0.0° |
| C10 | C9 | C8 | O1 | 179.7° | 179.7° |
| C9 | C10 | C17 | H15 | 178.9° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.0° | 0.1° |
| C12 | C11 | C16 | C15 | 1.2° | 0.8° |
| C11 | C12 | C13 | H11 | 179.0° | 179.7° |
| C12 | C11 | C16 | H14 | 178.8° | 179.2° |
| C16 | C11 | C12 | C13 | 1.5° | 0.5° |
| C11 | C16 | C15 | C14 | 0.3° | 0.5° |
| C11 | C16 | C15 | H14 | 180.0° | 180.0° |
| C11 | C16 | C15 | H13 | 179.7° | 180.0° |
| C16 | C11 | C12 | H10 | 178.5° | 179.4° |
| C12 | C13 | C14 | H11 | 180.0° | 179.6° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | H12 | 179.8° | 179.7° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H13 | 179.8° | 179.5° |
| C14 | C13 | C12 | H10 | 178.9° | 180.0° |
| C14 | C15 | C16 | H13 | 180.0° | 179.5° |
| C15 | C14 | C13 | H11 | 179.8° | 179.9° |
| C14 | C15 | C16 | H14 | 179.7° | 179.5° |
| C16 | C15 | C14 | H12 | 179.9° | 180.0° |
| C17 | C18 | N6 | H16 | 180.0° | 180.0° |
| C17 | C18 | N6 | C8 | 0.1° | 0.0° |
| C18 | N6 | C8 | C9 | 0.4° | 0.0° |
| C18 | N6 | C8 | O1 | 179.9° | 179.7° |
| N6 | C18 | C17 | H15 | 179.1° | 180.0° |
| C19 | C3 | N3 | C2 | 0.1° | 0.0° |
| C19 | C3 | N3 | N4 | 180.0° | 180.0° |
| C19 | C3 | N4 | C4 | 179.1° | 180.0° |
| C3 | C19 | C7 | N5 | 1.2° | 0.0° |
| C3 | C19 | C7 | O1 | 177.3° | 180.0° |
| C19 | C3 | N4 | N5 | 0.0° | 0.0° |
| C7 | C19 | C3 | N3 | 179.4° | 180.0° |
| C7 | C19 | C3 | N4 | 0.6° | 0.0° |
| C19 | C7 | N5 | O1 | 176.3° | 180.0° |
| C19 | C7 | O1 | C8 | 73.8° | 180.0° |
| C19 | C7 | N5 | N4 | 1.2° | 0.0° |
| N2 | C2 | N3 | H3 | 180.0° | 180.0° |
| N2 | C2 | N3 | C3 | 0.2° | 0.0° |
| C2 | N3 | C3 | N4 | 179.8° | 179.9° |
| N3 | C3 | N4 | C4 | 0.9° | 0.0° |
| N3 | C3 | N4 | N5 | 180.0° | 180.0° |
| C3 | N3 | C2 | H3 | 179.8° | 180.0° |
| C3 | N4 | C4 | C5 | 159.5° | 120.1° |
| C3 | N4 | C4 | C6 | 80.5° | 171.4° |
| C3 | N4 | C4 | N5 | 179.1° | 180.0° |
| C3 | N4 | N5 | C7 | 0.8° | 0.0° |
| C3 | N4 | C4 | H4 | 59.7° | 25.7° |
| C5 | C4 | C6 | N4 | 119.3° | 107.5° |
| C5 | C4 | C6 | H4 | 100.3° | 107.5° |
| C5 | C4 | N4 | H4 | 140.8° | 145.8° |
| C4 | C5 | C6 | H5 | 109.9° | 107.5° |
| C4 | C5 | C6 | H6 | 109.8° | 107.5° |
| C5 | C4 | N4 | N5 | 21.4° | 59.9° |
| C4 | C5 | H5 | H6 | 144.0° | 145.6° |
| C5 | C4 | C6 | H8 | 110.0° | 107.5° |
| C5 | C4 | C6 | H7 | 110.0° | 107.5° |
| C6 | C4 | N4 | H4 | 140.1° | 145.6° |
| C6 | C4 | N4 | N5 | 100.4° | 8.6° |
| C4 | C6 | H8 | H7 | 143.6° | 145.7° |
| C4 | N4 | N5 | C7 | 178.3° | 180.0° |
| N4 | C4 | C5 | H5 | 8.6° | 0.1° |
| N4 | C4 | C5 | H6 | 131.7° | 145.1° |
| N4 | C4 | C6 | H8 | 130.7° | 145.0° |
| N4 | C4 | C6 | H7 | 9.2° | 0.0° |
| C6 | C5 | H5 | H6 | 144.0° | 145.7° |
| C5 | C6 | H8 | H7 | 143.7° | 145.7° |
| N5 | C7 | O1 | C8 | 110.1° | 0.0° |
| C7 | O1 | C8 | C9 | 175.3° | 180.0° |
| C7 | O1 | C8 | N6 | 4.1° | 0.3° |
| O1 | C7 | N5 | N4 | 177.6° | 180.0° |
| C9 | C8 | N6 | O1 | 179.4° | 179.7° |
| C8 | N6 | C18 | H16 | 179.9° | 180.0° |
| N6 | C8 | C9 | H9 | 179.7° | 180.0° |
| O1 | C8 | C9 | H9 | 0.3° | 0.3° |
| N5 | N4 | C4 | H4 | 119.4° | 154.3° |
| H4 | C4 | C5 | H5 | 149.7° | 145.1° |
| H4 | C4 | C5 | H6 | 9.4° | 0.1° |
| H4 | C4 | C6 | H8 | 9.7° | 0.0° |
| H4 | C4 | C6 | H7 | 149.7° | 145.0° |
| H5 | C5 | C6 | H8 | 140.1° | 145.0° |
| H5 | C5 | C6 | H7 | 0.1° | 0.1° |
| H6 | C5 | C6 | H8 | 0.2° | 0.0° |
| H6 | C5 | C6 | H7 | 140.1° | 145.0° |
| H11 | C13 | C12 | H10 | 1.1° | 0.4° |
| H11 | C13 | C14 | H12 | 0.2° | 0.1° |
| H13 | C15 | C14 | H12 | 0.1° | 0.5° |
| H13 | C15 | C16 | H14 | 0.3° | 0.0° |
| H15 | C17 | C18 | H16 | 0.9° | 0.0° |
