A1ASW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| O1 | C11 | sing | 1.36Å | 1.37Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N4 | sing | 1.40Å | 1.42Å | |
| C8 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C3 | sing | 1.47Å | 1.46Å | |
| N2 | C6 | sing | 1.38Å | 1.37Å | |
| N3 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| N4 | C7 | sing | 1.38Å | 1.36Å | |
| C6 | C19 | sing | 1.42Å | 1.44Å | Aromatic |
| C7 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N5 | C14 | sing | 1.34Å | 1.37Å | Aromatic |
| C19 | C14 | doub | 1.42Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C5 | 110.9° | 111.0° |
| C1 | N1 | C2 | 111.1° | 111.0° |
| N1 | C1 | H10 | 109.5° | 109.5° |
| N1 | C1 | H11 | 109.4° | 109.5° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| N1 | C5 | C4 | 110.4° | 109.4° |
| C5 | N1 | C2 | 109.9° | 110.9° |
| N1 | C5 | H4 | 109.2° | 109.5° |
| N1 | C5 | H5 | 109.2° | 109.5° |
| C5 | C4 | N2 | 108.4° | 109.3° |
| C5 | C4 | H2 | 109.7° | 109.5° |
| C5 | C4 | H3 | 109.8° | 109.6° |
| C4 | C5 | H4 | 109.2° | 109.5° |
| C4 | C5 | H5 | 109.2° | 109.5° |
| N1 | C2 | C3 | 111.1° | 109.4° |
| N1 | C2 | H13 | 109.1° | 109.5° |
| N1 | C2 | H14 | 109.1° | 109.5° |
| C2 | C3 | N2 | 108.8° | 109.3° |
| C3 | C2 | H13 | 109.0° | 109.4° |
| C3 | C2 | H14 | 109.0° | 109.5° |
| C2 | C3 | H15 | 109.6° | 109.5° |
| C2 | C3 | H16 | 109.7° | 109.5° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C10 | C9 | C8 | 120.9° | 120.0° |
| C9 | C10 | H6 | 119.9° | 120.0° |
| C10 | C9 | H18 | 119.6° | 120.0° |
| C10 | C11 | O1 | 120.9° | 120.0° |
| C10 | C11 | C12 | 119.4° | 120.1° |
| C11 | C10 | H6 | 119.9° | 120.0° |
| C9 | C8 | N4 | 120.0° | 120.0° |
| C9 | C8 | C13 | 118.3° | 120.0° |
| C8 | C9 | H18 | 119.5° | 120.0° |
| C4 | N2 | C3 | 111.0° | 110.9° |
| C4 | N2 | C6 | 125.6° | 111.0° |
| N2 | C4 | H2 | 109.7° | 109.5° |
| N2 | C4 | H3 | 109.7° | 109.5° |
| O1 | C11 | C12 | 119.7° | 120.0° |
| C11 | O1 | H19 | 109.5° | 114.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | H20 | 120.0° | 120.0° |
| N4 | C8 | C13 | 121.6° | 120.0° |
| C8 | N4 | C7 | 130.2° | 120.0° |
| C8 | N4 | H17 | 114.9° | 120.0° |
| C8 | C13 | C12 | 121.1° | 120.0° |
| C8 | C13 | H7 | 119.4° | 120.0° |
| C3 | N2 | C6 | 122.1° | 111.0° |
| N2 | C3 | H15 | 109.6° | 109.5° |
| N2 | C3 | H16 | 109.6° | 109.5° |
| N2 | C6 | N3 | 116.4° | 120.8° |
| N2 | C6 | C19 | 123.8° | 120.9° |
| C6 | N3 | C7 | 119.7° | 121.5° |
| N3 | C6 | C19 | 119.7° | 118.3° |
| N3 | C7 | N4 | 118.7° | 118.6° |
| N3 | C7 | N5 | 124.7° | 122.7° |
| N4 | C7 | N5 | 116.6° | 118.6° |
| C7 | N4 | H17 | 114.9° | 120.0° |
| C6 | C19 | C14 | 117.0° | 118.4° |
| C6 | C19 | C18 | 124.9° | 122.0° |
| C7 | N5 | C14 | 118.0° | 120.4° |
| C12 | C13 | H7 | 119.5° | 120.0° |
| C13 | C12 | H20 | 120.0° | 119.9° |
| N5 | C14 | C19 | 120.7° | 118.7° |
| N5 | C14 | C15 | 119.7° | 121.9° |
| C14 | C19 | C18 | 118.1° | 119.7° |
| C19 | C14 | C15 | 119.6° | 119.4° |
| C19 | C18 | C17 | 120.9° | 119.5° |
| C19 | C18 | H22 | 119.5° | 120.2° |
| C14 | C15 | C16 | 120.3° | 119.5° |
| C14 | C15 | H8 | 119.8° | 120.2° |
| C18 | C17 | C16 | 120.4° | 120.9° |
| C18 | C17 | H9 | 119.8° | 119.6° |
| C17 | C18 | H22 | 119.6° | 120.2° |
| C15 | C16 | C17 | 120.7° | 121.1° |
| C16 | C15 | H8 | 119.9° | 120.2° |
| C15 | C16 | H21 | 119.7° | 119.5° |
| C16 | C17 | H9 | 119.8° | 119.6° |
| C17 | C16 | H21 | 119.6° | 119.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C5 | C2 | 123.3° | 123.8° |
| C1 | N1 | C5 | C4 | 178.5° | 64.5° |
| C1 | N1 | C2 | C3 | 179.7° | 64.5° |
| C1 | N1 | C5 | H4 | 58.4° | 175.5° |
| C1 | N1 | C5 | H5 | 61.4° | 55.5° |
| N1 | C1 | H10 | H11 | 120.0° | 120.0° |
| N1 | C1 | H10 | H12 | 120.0° | 120.0° |
| N1 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | N1 | C2 | H13 | 60.1° | 55.4° |
| C1 | N1 | C2 | H14 | 59.5° | 175.5° |
| N1 | C5 | C4 | H4 | 120.1° | 120.0° |
| N1 | C5 | C4 | H5 | 120.1° | 119.9° |
| C5 | N1 | C2 | C3 | 57.2° | 59.3° |
| N1 | C5 | C4 | N2 | 59.6° | 58.4° |
| N1 | C5 | C4 | H2 | 60.2° | 178.4° |
| N1 | C5 | C4 | H3 | 179.4° | 61.5° |
| N1 | C5 | H4 | H5 | 119.6° | 120.0° |
| C5 | N1 | C1 | H10 | 180.0° | 63.8° |
| C5 | N1 | C1 | H11 | 60.0° | 56.3° |
| C5 | N1 | C1 | H12 | 60.0° | 176.2° |
| C5 | N1 | C2 | H13 | 63.1° | 179.2° |
| C5 | N1 | C2 | H14 | 177.4° | 60.6° |
| C4 | C5 | N1 | C2 | 58.3° | 59.4° |
| C5 | C4 | N2 | H2 | 119.8° | 119.9° |
| C5 | C4 | N2 | H3 | 119.9° | 120.0° |
| C5 | C4 | N2 | C3 | 60.8° | 59.4° |
| C5 | C4 | N2 | C6 | 106.4° | 176.8° |
| C5 | C4 | H2 | H3 | 120.5° | 120.1° |
| C4 | C5 | H4 | H5 | 119.6° | 120.0° |
| N1 | C2 | C3 | H13 | 120.3° | 120.0° |
| N1 | C2 | C3 | H14 | 120.2° | 120.0° |
| N1 | C2 | C3 | N2 | 57.3° | 58.4° |
| C2 | N1 | C5 | H4 | 178.4° | 60.7° |
| C2 | N1 | C5 | H5 | 61.9° | 179.3° |
| C2 | N1 | C1 | H10 | 57.4° | 60.0° |
| C2 | N1 | C1 | H11 | 62.6° | 180.0° |
| C2 | N1 | C1 | H12 | 177.4° | 60.0° |
| N1 | C2 | H13 | H14 | 119.3° | 120.1° |
| N1 | C2 | C3 | H15 | 177.2° | 61.5° |
| N1 | C2 | C3 | H16 | 62.6° | 178.4° |
| C2 | C3 | N2 | C4 | 59.6° | 59.3° |
| C2 | C3 | N2 | H15 | 119.9° | 120.0° |
| C2 | C3 | N2 | H16 | 119.9° | 120.0° |
| C2 | C3 | N2 | C6 | 108.2° | 176.8° |
| C3 | C2 | H13 | H14 | 119.2° | 120.0° |
| C2 | C3 | H15 | H16 | 120.3° | 120.1° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | H18 | 180.0° | 179.9° |
| C9 | C10 | C11 | O1 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C10 | C9 | C8 | N4 | 179.9° | 180.0° |
| C10 | C9 | C8 | C13 | 1.2° | 0.3° |
| C11 | C10 | C9 | C8 | 0.7° | 0.1° |
| C10 | C11 | O1 | C12 | 179.9° | 179.7° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C11 | C10 | C9 | H18 | 179.2° | 180.0° |
| C10 | C11 | O1 | H19 | 180.0° | 90.0° |
| C10 | C11 | C12 | H20 | 179.9° | 180.0° |
| C9 | C8 | N4 | C13 | 178.7° | 179.7° |
| C9 | C8 | N4 | C7 | 155.5° | 35.0° |
| C9 | C8 | C13 | C12 | 1.0° | 0.2° |
| C8 | C9 | C10 | H6 | 179.3° | 180.0° |
| C9 | C8 | C13 | H7 | 178.9° | 179.6° |
| C9 | C8 | N4 | H17 | 24.5° | 144.9° |
| C4 | N2 | C3 | C6 | 167.8° | 123.8° |
| C4 | N2 | C6 | N3 | 144.1° | 55.1° |
| C4 | N2 | C6 | C19 | 35.2° | 124.9° |
| N2 | C4 | H2 | H3 | 120.5° | 120.0° |
| N2 | C4 | C5 | H4 | 179.7° | 61.6° |
| N2 | C4 | C5 | H5 | 60.5° | 178.4° |
| C4 | N2 | C3 | H15 | 179.5° | 60.6° |
| C4 | N2 | C3 | H16 | 60.3° | 179.3° |
| O1 | C11 | C12 | C13 | 179.8° | 180.0° |
| O1 | C11 | C10 | H6 | 0.3° | 0.0° |
| O1 | C11 | C12 | H20 | 0.2° | 0.3° |
| C11 | C12 | C13 | C8 | 0.5° | 0.1° |
| C11 | C12 | C13 | H20 | 180.0° | 179.7° |
| C12 | C11 | C10 | H6 | 179.8° | 179.8° |
| C11 | C12 | C13 | H7 | 179.5° | 179.9° |
| C12 | C11 | O1 | H19 | 0.1° | 89.7° |
| C8 | N4 | C7 | N3 | 13.2° | 174.4° |
| C8 | N4 | C7 | H17 | 180.0° | 179.9° |
| C8 | N4 | C7 | N5 | 166.8° | 5.7° |
| N4 | C8 | C13 | C12 | 179.7° | 179.9° |
| N4 | C8 | C13 | H7 | 0.3° | 0.1° |
| N4 | C8 | C9 | H18 | 0.1° | 0.1° |
| C13 | C8 | N4 | C7 | 25.8° | 145.3° |
| C8 | C13 | C12 | H7 | 180.0° | 179.9° |
| C13 | C8 | N4 | H17 | 154.2° | 34.8° |
| C13 | C8 | C9 | H18 | 178.8° | 179.8° |
| C8 | C13 | C12 | H20 | 179.5° | 179.7° |
| C3 | N2 | C6 | N3 | 21.9° | 68.7° |
| C3 | N2 | C6 | C19 | 158.8° | 111.3° |
| C3 | N2 | C4 | H2 | 59.0° | 179.3° |
| C3 | N2 | C4 | H3 | 179.3° | 60.7° |
| N2 | C3 | C2 | H13 | 62.9° | 178.4° |
| N2 | C3 | C2 | H14 | 177.6° | 61.6° |
| N2 | C3 | H15 | H16 | 120.3° | 120.0° |
| N2 | C6 | N3 | C19 | 179.3° | 180.0° |
| N2 | C6 | N3 | C7 | 178.3° | 180.0° |
| N2 | C6 | C19 | C14 | 178.5° | 180.0° |
| N2 | C6 | C19 | C18 | 1.6° | 0.0° |
| C6 | N2 | C4 | H2 | 133.8° | 56.8° |
| C6 | N2 | C4 | H3 | 13.4° | 63.2° |
| C6 | N2 | C3 | H15 | 11.7° | 63.2° |
| C6 | N2 | C3 | H16 | 131.9° | 56.8° |
| C6 | N3 | C7 | N4 | 179.6° | 179.9° |
| C6 | N3 | C7 | N5 | 0.5° | 0.0° |
| N3 | C6 | C19 | C14 | 0.8° | 0.0° |
| N3 | C6 | C19 | C18 | 179.1° | 180.0° |
| N3 | C7 | N4 | N5 | 179.9° | 180.0° |
| C7 | N3 | C6 | C19 | 1.0° | 0.0° |
| N3 | C7 | N5 | C14 | 0.2° | 0.0° |
| N3 | C7 | N4 | H17 | 166.9° | 5.6° |
| N4 | C7 | N5 | C14 | 179.7° | 180.0° |
| C6 | C19 | C14 | N5 | 0.1° | 0.0° |
| C6 | C19 | C14 | C18 | 179.9° | 180.0° |
| C6 | C19 | C14 | C15 | 179.8° | 180.0° |
| C6 | C19 | C18 | C17 | 179.7° | 180.0° |
| C6 | C19 | C18 | H22 | 0.3° | 0.0° |
| C7 | N5 | C14 | C19 | 0.4° | 0.0° |
| C7 | N5 | C14 | C15 | 179.7° | 180.0° |
| N5 | C7 | N4 | H17 | 13.2° | 174.4° |
| N5 | C14 | C19 | C15 | 179.9° | 180.0° |
| N5 | C14 | C19 | C18 | 179.8° | 180.0° |
| N5 | C14 | C15 | C16 | 179.9° | 180.0° |
| N5 | C14 | C15 | H8 | 0.0° | 0.1° |
| C14 | C19 | C18 | C17 | 0.3° | 0.0° |
| C19 | C14 | C15 | C16 | 0.1° | 0.0° |
| C19 | C14 | C15 | H8 | 179.9° | 179.9° |
| C14 | C19 | C18 | H22 | 179.8° | 180.0° |
| C18 | C19 | C14 | C15 | 0.2° | 0.0° |
| C19 | C18 | C17 | H22 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.9° | 0.1° |
| C19 | C18 | C17 | H9 | 179.2° | 179.9° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C14 | C15 | C16 | H21 | 179.5° | 179.9° |
| C18 | C17 | C16 | C15 | 1.0° | 0.1° |
| C18 | C17 | C16 | H9 | 180.0° | 179.8° |
| C18 | C17 | C16 | H21 | 179.0° | 179.9° |
| C15 | C16 | C17 | H21 | 180.0° | 180.0° |
| C15 | C16 | C17 | H9 | 179.1° | 179.9° |
| C17 | C16 | C15 | H8 | 179.5° | 180.0° |
| C16 | C17 | C18 | H22 | 179.2° | 180.0° |
| H2 | C4 | C5 | H4 | 59.9° | 58.3° |
| H2 | C4 | C5 | H5 | 179.7° | 61.7° |
| H3 | C4 | C5 | H4 | 60.4° | 178.4° |
| H3 | C4 | C5 | H5 | 59.3° | 58.4° |
| H6 | C10 | C9 | H18 | 0.8° | 0.0° |
| H7 | C13 | C12 | H20 | 0.5° | 0.4° |
| H8 | C15 | C16 | H21 | 0.5° | 0.0° |
| H9 | C17 | C16 | H21 | 1.0° | 0.0° |
| H9 | C17 | C18 | H22 | 0.8° | 0.1° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H13 | C2 | C3 | H15 | 57.0° | 58.5° |
| H13 | C2 | C3 | H16 | 177.1° | 61.6° |
| H14 | C2 | C3 | H15 | 62.5° | 178.5° |
| H14 | C2 | C3 | H16 | 57.6° | 58.4° |
