A1DS2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C3 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| O1 | C4 | sing | 1.43Å | 1.41Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C2 | sing | 1.38Å | 1.40Å | |
| C2 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.37Å | Aromatic |
| C12 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | N5 | doub | 1.33Å | 1.36Å | Aromatic |
| C1 | N1 | sing | 1.38Å | 1.37Å | |
| C1 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C6 | 120.1° | 120.0° |
| C11 | C10 | C9 | 120.1° | 120.0° |
| C10 | C11 | H14 | 120.0° | 120.0° |
| C11 | C10 | H13 | 119.9° | 120.0° |
| C11 | C6 | C5 | 120.6° | 120.0° |
| C11 | C6 | C7 | 119.6° | 120.0° |
| C6 | C11 | H14 | 119.9° | 120.0° |
| C10 | C9 | C8 | 119.9° | 120.0° |
| C9 | C10 | H13 | 119.9° | 120.0° |
| C10 | C9 | H12 | 120.0° | 120.0° |
| C6 | C5 | C3 | 115.4° | 109.5° |
| C5 | C6 | C7 | 119.7° | 119.9° |
| C6 | C5 | H9 | 108.0° | 109.4° |
| C6 | C5 | H8 | 108.0° | 109.5° |
| C5 | C3 | C4 | 111.1° | 109.5° |
| C5 | C3 | N3 | 111.3° | 109.5° |
| C5 | C3 | H4 | 108.0° | 109.4° |
| C3 | C5 | H9 | 108.0° | 109.4° |
| C3 | C5 | H8 | 108.0° | 109.5° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C6 | C7 | H10 | 119.8° | 120.0° |
| C9 | C8 | C7 | 119.9° | 120.0° |
| C9 | C8 | H11 | 120.0° | 120.0° |
| C8 | C9 | H12 | 120.0° | 120.0° |
| C8 | C7 | H10 | 119.9° | 120.0° |
| C7 | C8 | H11 | 120.0° | 120.0° |
| O1 | C4 | C3 | 110.5° | 109.5° |
| O1 | C4 | H5 | 109.2° | 109.4° |
| O1 | C4 | H6 | 109.2° | 109.5° |
| C4 | O1 | H7 | 109.5° | 114.0° |
| C4 | C3 | N3 | 109.0° | 109.5° |
| C4 | C3 | H4 | 108.2° | 109.5° |
| C3 | C4 | H5 | 109.2° | 109.5° |
| C3 | C4 | H6 | 109.2° | 109.5° |
| C3 | N3 | C2 | 122.5° | 120.0° |
| N3 | C3 | H4 | 109.1° | 109.5° |
| C3 | N3 | H3 | 106.1° | 120.1° |
| N3 | C2 | C12 | 121.2° | 120.8° |
| N3 | C2 | N2 | 120.2° | 120.8° |
| C2 | N3 | H3 | 106.1° | 120.0° |
| C12 | C2 | N2 | 118.6° | 118.4° |
| C2 | C12 | C13 | 136.6° | 135.0° |
| C2 | C12 | C15 | 115.3° | 118.8° |
| C2 | N2 | C1 | 119.8° | 121.0° |
| C12 | C13 | C14 | 106.4° | 106.8° |
| C13 | C12 | C15 | 108.1° | 106.2° |
| C12 | C13 | H15 | 126.8° | 126.6° |
| C13 | C14 | N4 | 109.3° | 109.8° |
| C14 | C13 | H15 | 126.8° | 126.6° |
| C13 | C14 | H16 | 125.3° | 125.1° |
| C12 | C15 | N4 | 106.0° | 107.2° |
| C12 | C15 | N5 | 126.5° | 118.7° |
| N2 | C1 | N1 | 116.1° | 118.8° |
| N2 | C1 | N5 | 128.4° | 122.4° |
| C14 | N4 | C15 | 110.3° | 110.0° |
| N4 | C14 | H16 | 125.4° | 125.1° |
| C14 | N4 | H17 | 124.8° | 125.0° |
| N4 | C15 | N5 | 127.6° | 134.2° |
| C15 | N4 | H17 | 124.9° | 125.0° |
| C15 | N5 | C1 | 111.5° | 120.7° |
| N1 | C1 | N5 | 115.5° | 118.7° |
| C1 | N1 | H1 | 109.5° | 120.1° |
| C1 | N1 | H2 | 109.5° | 119.9° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H9 | C5 | H8 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C6 | H14 | 180.0° | 179.7° |
| C11 | C10 | C9 | H13 | 180.0° | 179.9° |
| C10 | C11 | C6 | C5 | 179.8° | 180.0° |
| C10 | C11 | C6 | C7 | 0.6° | 0.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.1° |
| C11 | C10 | C9 | H12 | 180.0° | 179.9° |
| C6 | C11 | C10 | C9 | 0.3° | 0.0° |
| C11 | C6 | C5 | C7 | 179.2° | 179.9° |
| C11 | C6 | C5 | C3 | 106.6° | 89.9° |
| C11 | C6 | C7 | C8 | 0.7° | 0.0° |
| C6 | C11 | C10 | H13 | 179.8° | 180.0° |
| C11 | C6 | C5 | H9 | 14.3° | 30.0° |
| C11 | C6 | C5 | H8 | 132.6° | 150.0° |
| C11 | C6 | C7 | H10 | 179.3° | 180.0° |
| C10 | C9 | C8 | H12 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.1° | 0.1° |
| C9 | C10 | C11 | H14 | 179.7° | 179.6° |
| C10 | C9 | C8 | H11 | 179.9° | 180.0° |
| C6 | C5 | C3 | H9 | 120.8° | 119.9° |
| C6 | C5 | C3 | H8 | 120.9° | 120.1° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C6 | C5 | C3 | C4 | 165.1° | 175.0° |
| C6 | C5 | C3 | N3 | 73.2° | 65.0° |
| C5 | C6 | C11 | H14 | 0.2° | 0.3° |
| C6 | C5 | C3 | H4 | 46.6° | 55.0° |
| C6 | C5 | H9 | H8 | 117.3° | 120.1° |
| C5 | C6 | C7 | H10 | 0.1° | 0.0° |
| C3 | C5 | C6 | C7 | 74.3° | 90.0° |
| C5 | C3 | C4 | O1 | 62.8° | 55.1° |
| C5 | C3 | C4 | N3 | 123.0° | 120.0° |
| C5 | C3 | C4 | H4 | 118.4° | 119.9° |
| C5 | C3 | N3 | H4 | 119.2° | 120.0° |
| C5 | C3 | N3 | C2 | 145.2° | 155.0° |
| C5 | C3 | C4 | H5 | 177.1° | 175.0° |
| C5 | C3 | C4 | H6 | 57.3° | 65.0° |
| C3 | C5 | H9 | H8 | 117.3° | 120.0° |
| C5 | C3 | N3 | H3 | 93.0° | 25.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C7 | C6 | C11 | H14 | 179.4° | 179.7° |
| C7 | C6 | C5 | H9 | 164.9° | 150.0° |
| C7 | C6 | C5 | H8 | 46.6° | 30.0° |
| C6 | C7 | C8 | H11 | 179.5° | 179.9° |
| C9 | C8 | C7 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | H13 | 180.0° | 179.9° |
| C9 | C8 | C7 | H10 | 179.6° | 179.9° |
| C7 | C8 | C9 | H12 | 179.9° | 179.9° |
| O1 | C4 | C3 | H5 | 120.1° | 119.9° |
| O1 | C4 | C3 | H6 | 120.2° | 120.0° |
| O1 | C4 | C3 | N3 | 174.2° | 64.9° |
| O1 | C4 | C3 | H4 | 55.6° | 175.0° |
| O1 | C4 | H5 | H6 | 119.5° | 120.0° |
| C4 | C3 | N3 | H4 | 118.0° | 120.0° |
| C4 | C3 | N3 | C2 | 91.9° | 85.0° |
| C3 | C4 | H5 | H6 | 119.6° | 120.0° |
| C4 | C3 | C5 | H9 | 44.2° | 65.0° |
| C4 | C3 | C5 | H8 | 74.1° | 55.0° |
| C4 | C3 | N3 | H3 | 29.9° | 95.0° |
| C3 | C4 | O1 | H7 | 180.0° | 180.0° |
| C3 | N3 | C2 | H3 | 121.8° | 180.0° |
| C3 | N3 | C2 | C12 | 170.5° | 180.0° |
| C3 | N3 | C2 | N2 | 9.7° | 0.0° |
| N3 | C3 | C4 | H5 | 54.0° | 55.0° |
| N3 | C3 | C4 | H6 | 65.7° | 175.0° |
| N3 | C3 | C5 | H9 | 165.9° | 55.0° |
| N3 | C3 | C5 | H8 | 47.6° | 175.0° |
| N3 | C2 | C12 | N2 | 179.8° | 180.0° |
| N3 | C2 | C12 | C13 | 0.2° | 0.1° |
| N3 | C2 | C12 | C15 | 179.9° | 180.0° |
| N3 | C2 | N2 | C1 | 179.9° | 179.9° |
| C2 | N3 | C3 | H4 | 26.0° | 35.0° |
| C2 | C12 | C13 | C15 | 179.8° | 180.0° |
| C2 | C12 | C13 | C14 | 180.0° | 180.0° |
| C12 | C2 | N2 | C1 | 0.3° | 0.0° |
| C2 | C12 | C15 | N4 | 179.7° | 180.0° |
| C2 | C12 | C15 | N5 | 0.4° | 0.0° |
| C2 | C12 | C13 | H15 | 0.0° | 0.3° |
| C12 | C2 | N3 | H3 | 67.8° | 0.0° |
| N2 | C2 | C12 | C13 | 179.6° | 180.0° |
| N2 | C2 | C12 | C15 | 0.1° | 0.0° |
| C2 | N2 | C1 | N1 | 179.7° | 180.0° |
| C2 | N2 | C1 | N5 | 0.1° | 0.0° |
| N2 | C2 | N3 | H3 | 112.1° | 180.0° |
| C12 | C13 | C14 | H15 | 180.0° | 179.7° |
| C12 | C13 | C14 | N4 | 0.5° | 0.0° |
| C13 | C12 | C15 | N4 | 0.1° | 0.0° |
| C13 | C12 | C15 | N5 | 179.8° | 180.0° |
| C12 | C13 | C14 | H16 | 179.5° | 180.0° |
| C14 | C13 | C12 | C15 | 0.2° | 0.0° |
| C13 | C14 | N4 | H16 | 180.0° | 180.0° |
| C13 | C14 | N4 | C15 | 0.6° | 0.0° |
| C13 | C14 | N4 | H17 | 179.4° | 179.9° |
| C12 | C15 | N4 | C14 | 0.4° | 0.0° |
| C12 | C15 | N4 | N5 | 179.9° | 180.0° |
| C12 | C15 | N5 | C1 | 0.6° | 0.0° |
| C15 | C12 | C13 | H15 | 179.8° | 179.7° |
| C12 | C15 | N4 | H17 | 179.6° | 179.9° |
| N2 | C1 | N5 | C15 | 0.4° | 0.0° |
| N2 | C1 | N1 | N5 | 179.8° | 180.0° |
| N2 | C1 | N1 | H1 | 0.0° | 180.0° |
| N2 | C1 | N1 | H2 | 120.0° | 0.0° |
| C14 | N4 | C15 | H17 | 180.0° | 179.9° |
| C14 | N4 | C15 | N5 | 179.5° | 180.0° |
| N4 | C14 | C13 | H15 | 179.5° | 179.7° |
| N4 | C15 | N5 | C1 | 179.5° | 180.0° |
| C15 | N4 | C14 | H16 | 179.5° | 180.0° |
| C15 | N5 | C1 | N1 | 179.9° | 180.0° |
| N5 | C15 | N4 | H17 | 0.5° | 0.1° |
| C1 | N1 | H1 | H2 | 120.0° | 180.0° |
| N5 | C1 | N1 | H1 | 179.8° | 0.0° |
| N5 | C1 | N1 | H2 | 60.2° | 180.0° |
| H15 | C13 | C14 | H16 | 0.5° | 0.3° |
| H14 | C11 | C10 | H13 | 0.2° | 0.3° |
| H13 | C10 | C9 | H12 | 0.0° | 0.1° |
| H16 | C14 | N4 | H17 | 0.5° | 0.0° |
| H4 | C3 | C4 | H5 | 64.5° | 65.1° |
| H4 | C3 | C4 | H6 | 175.8° | 55.0° |
| H4 | C3 | C5 | H9 | 74.3° | 175.0° |
| H4 | C3 | C5 | H8 | 167.4° | 65.0° |
| H4 | C3 | N3 | H3 | 147.8° | 145.0° |
| H5 | C4 | O1 | H7 | 59.9° | 60.1° |
| H6 | C4 | O1 | H7 | 59.8° | 59.9° |
| H10 | C7 | C8 | H11 | 0.5° | 0.1° |
| H11 | C8 | C9 | H12 | 0.1° | 0.2° |
