A1AC1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C6 | sing | 1.76Å | 1.81Å | |
| S1 | C7 | sing | 1.81Å | 1.81Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.45Å | |
| N1 | C9 | sing | 1.35Å | 1.45Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | O1 | doub | 1.21Å | 1.18Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| O2 | C12 | doub | 1.22Å | 1.40Å | |
| C12 | N2 | sing | 1.34Å | 1.50Å | |
| C12 | C13 | sing | 1.48Å | 1.68Å | |
| C11 | C20 | sing | 1.53Å | 1.53Å | |
| C11 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C15 | sing | 1.47Å | 1.32Å | |
| C13 | C16 | doub | 1.40Å | 1.49Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.48Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.23Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.39Å | |
| C17 | C18 | doub | 1.38Å | 1.24Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.68Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.37Å | Aromatic |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | HC20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | S1 | C7 | 109.7° | 103.0° |
| S1 | C6 | C5 | 119.4° | 120.1° |
| S1 | C6 | C1 | 120.2° | 120.1° |
| S1 | C7 | C8 | 108.0° | 109.5° |
| S1 | C7 | H7 | 109.8° | 109.5° |
| S1 | C7 | H6 | 109.9° | 109.5° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | C3 | 119.6° | 120.2° |
| C5 | C4 | H3 | 120.2° | 119.9° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C5 | C6 | C1 | 120.5° | 119.8° |
| C6 | C5 | H4 | 120.0° | 120.0° |
| C4 | C3 | C2 | 119.9° | 120.2° |
| C3 | C4 | H3 | 120.2° | 119.9° |
| C4 | C3 | H2 | 120.1° | 119.9° |
| C6 | C1 | C2 | 119.3° | 119.8° |
| C6 | C1 | N1 | 120.2° | 120.1° |
| C3 | C2 | C1 | 120.7° | 120.0° |
| C3 | C2 | H1 | 119.7° | 120.0° |
| C2 | C3 | H2 | 120.1° | 119.9° |
| C2 | C1 | N1 | 120.5° | 120.1° |
| C1 | C2 | H1 | 119.6° | 120.0° |
| C1 | N1 | C9 | 120.3° | 120.0° |
| C1 | N1 | H5 | 119.8° | 120.0° |
| N1 | C9 | C10 | 120.4° | 120.0° |
| N1 | C9 | O1 | 120.2° | 120.0° |
| C9 | N1 | H5 | 119.9° | 120.0° |
| C8 | C7 | H7 | 109.8° | 109.5° |
| C8 | C7 | H6 | 109.8° | 109.4° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.4° | 109.4° |
| C10 | C9 | O1 | 119.4° | 120.0° |
| C9 | C10 | C11 | 109.5° | 109.5° |
| C9 | C10 | H12 | 109.4° | 109.5° |
| C9 | C10 | H11 | 109.4° | 109.5° |
| C10 | C11 | C20 | 109.3° | 109.5° |
| C10 | C11 | N2 | 109.6° | 109.4° |
| C11 | C10 | H12 | 109.5° | 109.5° |
| C11 | C10 | H11 | 109.5° | 109.4° |
| C10 | C11 | H13 | 109.1° | 109.5° |
| O2 | C12 | N2 | 128.0° | 124.8° |
| O2 | C12 | C13 | 128.0° | 124.9° |
| N2 | C12 | C13 | 104.0° | 110.3° |
| C12 | N2 | C11 | 127.8° | 125.7° |
| C12 | N2 | C15 | 104.1° | 108.7° |
| C12 | C13 | C16 | 142.3° | 132.3° |
| C12 | C13 | C14 | 103.9° | 108.3° |
| C20 | C11 | N2 | 109.5° | 109.5° |
| C11 | C20 | H20 | 109.5° | 109.4° |
| C11 | C20 | HC20 | 109.4° | 109.4° |
| C11 | C20 | H21 | 109.5° | 109.5° |
| C20 | C11 | H13 | 109.1° | 109.5° |
| C11 | N2 | C15 | 128.1° | 125.6° |
| N2 | C11 | H13 | 110.2° | 109.5° |
| N2 | C15 | C14 | 124.2° | 106.3° |
| N2 | C15 | H15 | 105.6° | 110.2° |
| N2 | C15 | H14 | 105.7° | 110.1° |
| C16 | C13 | C14 | 113.8° | 119.4° |
| C13 | C16 | C17 | 126.2° | 119.8° |
| C13 | C16 | H16 | 116.9° | 120.1° |
| C13 | C14 | C15 | 103.7° | 106.4° |
| C13 | C14 | C19 | 114.5° | 120.3° |
| C16 | C17 | C18 | 125.5° | 120.3° |
| C16 | C17 | H17 | 117.2° | 119.9° |
| C17 | C16 | H16 | 116.9° | 120.1° |
| C15 | C14 | C19 | 141.8° | 133.2° |
| C14 | C15 | H15 | 105.7° | 110.1° |
| C14 | C15 | H14 | 105.7° | 110.2° |
| C17 | C18 | C19 | 126.5° | 120.2° |
| C18 | C17 | H17 | 117.2° | 119.8° |
| C17 | C18 | H18 | 116.7° | 119.9° |
| C14 | C19 | C18 | 113.5° | 120.0° |
| C14 | C19 | H19 | 123.3° | 120.1° |
| C19 | C18 | H18 | 116.7° | 120.0° |
| C18 | C19 | H19 | 123.2° | 120.0° |
| H7 | C7 | H6 | 109.5° | 109.4° |
| H10 | C8 | H8 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.5° | 109.4° |
| H15 | C15 | H14 | 109.5° | 110.0° |
| H20 | C20 | HC20 | 109.4° | 109.5° |
| H20 | C20 | H21 | 109.4° | 109.5° |
| HC20 | C20 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C6 | C5 | C4 | 179.9° | 180.0° |
| S1 | C6 | C5 | C1 | 179.8° | 179.9° |
| S1 | C6 | C1 | C2 | 179.8° | 179.9° |
| S1 | C6 | C1 | N1 | 0.2° | 0.0° |
| C6 | S1 | C7 | C8 | 170.3° | 180.0° |
| S1 | C6 | C5 | H4 | 0.1° | 0.0° |
| C6 | S1 | C7 | H7 | 69.9° | 60.0° |
| C6 | S1 | C7 | H6 | 50.6° | 60.0° |
| C7 | S1 | C6 | C5 | 94.6° | 0.0° |
| C7 | S1 | C6 | C1 | 85.6° | 180.0° |
| S1 | C7 | C8 | H7 | 119.8° | 120.0° |
| S1 | C7 | C8 | H6 | 119.8° | 120.0° |
| S1 | C7 | H7 | H6 | 120.7° | 120.0° |
| S1 | C7 | C8 | H10 | 180.0° | 60.0° |
| S1 | C7 | C8 | H8 | 60.0° | 180.0° |
| S1 | C7 | C8 | H9 | 60.0° | 60.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C5 | C4 | C3 | H2 | 179.9° | 179.7° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C5 | C6 | C1 | N1 | 180.0° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | H2 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C6 | C1 | C2 | N1 | 179.9° | 180.0° |
| C6 | C1 | N1 | C9 | 133.4° | 155.2° |
| C6 | C1 | N1 | H5 | 46.6° | 25.2° |
| C1 | C6 | C5 | H4 | 179.9° | 180.0° |
| C6 | C1 | C2 | H1 | 179.8° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | N1 | 179.9° | 179.9° |
| C2 | C3 | C4 | H3 | 179.9° | 179.7° |
| C2 | C1 | N1 | C9 | 46.7° | 24.8° |
| C2 | C1 | N1 | H5 | 133.3° | 154.8° |
| C1 | C2 | C3 | H2 | 179.8° | 179.7° |
| C1 | N1 | C9 | H5 | 180.0° | 179.7° |
| C1 | N1 | C9 | C10 | 180.0° | 174.3° |
| C1 | N1 | C9 | O1 | 0.2° | 5.7° |
| N1 | C1 | C2 | H1 | 0.1° | 0.1° |
| N1 | C9 | C10 | O1 | 179.8° | 180.0° |
| N1 | C9 | C10 | C11 | 137.1° | 180.0° |
| N1 | C9 | C10 | H12 | 102.9° | 60.0° |
| N1 | C9 | C10 | H11 | 17.0° | 60.0° |
| C8 | C7 | H7 | H6 | 120.7° | 119.9° |
| C7 | C8 | H10 | H8 | 120.0° | 120.0° |
| C7 | C8 | H10 | H9 | 120.0° | 120.0° |
| C7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C9 | C10 | C11 | H12 | 120.0° | 120.0° |
| C9 | C10 | C11 | H11 | 120.0° | 120.0° |
| C9 | C10 | C11 | C20 | 166.4° | 175.0° |
| C9 | C10 | C11 | N2 | 73.5° | 65.0° |
| C10 | C9 | N1 | H5 | 0.0° | 5.3° |
| C9 | C10 | H12 | H11 | 120.0° | 120.0° |
| C9 | C10 | C11 | H13 | 47.2° | 55.0° |
| O1 | C9 | C10 | C11 | 42.7° | 0.0° |
| O1 | C9 | N1 | H5 | 179.8° | 174.7° |
| O1 | C9 | C10 | H12 | 77.3° | 120.0° |
| O1 | C9 | C10 | H11 | 162.8° | 120.0° |
| C10 | C11 | N2 | C12 | 60.7° | 60.0° |
| C10 | C11 | C20 | N2 | 120.2° | 120.0° |
| C10 | C11 | C20 | H13 | 119.2° | 120.0° |
| C10 | C11 | N2 | H13 | 120.0° | 120.0° |
| C10 | C11 | N2 | C15 | 121.7° | 119.8° |
| C11 | C10 | H12 | H11 | 120.0° | 119.9° |
| C10 | C11 | C20 | H20 | 180.0° | 180.0° |
| C10 | C11 | C20 | HC20 | 60.0° | 60.0° |
| C10 | C11 | C20 | H21 | 60.0° | 60.0° |
| O2 | C12 | N2 | C13 | 180.0° | 180.0° |
| O2 | C12 | N2 | C11 | 0.8° | 0.0° |
| O2 | C12 | N2 | C15 | 178.9° | 179.8° |
| O2 | C12 | C13 | C16 | 0.8° | 0.0° |
| O2 | C12 | C13 | C14 | 179.3° | 179.7° |
| C12 | N2 | C11 | C20 | 59.3° | 60.0° |
| C12 | N2 | C11 | C15 | 177.6° | 179.8° |
| N2 | C12 | C13 | C16 | 179.2° | 180.0° |
| N2 | C12 | C13 | C14 | 0.7° | 0.3° |
| C12 | N2 | C15 | C14 | 1.5° | 0.1° |
| C12 | N2 | C15 | H15 | 123.5° | 119.3° |
| C12 | N2 | C15 | H14 | 120.5° | 119.2° |
| C12 | N2 | C11 | H13 | 179.3° | 180.0° |
| C13 | C12 | N2 | C11 | 179.2° | 180.0° |
| C13 | C12 | N2 | C15 | 1.2° | 0.2° |
| C12 | C13 | C16 | C14 | 179.9° | 179.7° |
| C12 | C13 | C16 | C17 | 179.9° | 179.6° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C12 | C13 | C14 | C19 | 180.0° | 179.7° |
| C12 | C13 | C16 | H16 | 0.1° | 0.3° |
| C20 | C11 | N2 | H13 | 120.0° | 120.0° |
| C20 | C11 | N2 | C15 | 118.3° | 120.2° |
| C20 | C11 | C10 | H12 | 46.4° | 64.9° |
| C20 | C11 | C10 | H11 | 73.6° | 55.0° |
| C11 | C20 | H20 | HC20 | 120.0° | 120.0° |
| C11 | C20 | H20 | H21 | 120.0° | 120.0° |
| C11 | C20 | HC20 | H21 | 120.0° | 120.0° |
| C11 | N2 | C15 | C14 | 179.5° | 179.9° |
| N2 | C11 | C10 | H12 | 166.6° | 55.0° |
| N2 | C11 | C10 | H11 | 46.5° | 175.0° |
| C11 | N2 | C15 | H15 | 58.5° | 60.9° |
| C11 | N2 | C15 | H14 | 57.5° | 60.6° |
| N2 | C11 | C20 | H20 | 59.8° | 60.0° |
| N2 | C11 | C20 | HC20 | 179.8° | 180.0° |
| N2 | C11 | C20 | H21 | 60.2° | 60.0° |
| N2 | C15 | C14 | C13 | 1.0° | 0.1° |
| N2 | C15 | C14 | H15 | 122.0° | 119.3° |
| N2 | C15 | C14 | H14 | 122.0° | 119.2° |
| N2 | C15 | C14 | C19 | 179.1° | 179.9° |
| N2 | C15 | H15 | H14 | 113.4° | 121.5° |
| C15 | N2 | C11 | H13 | 1.7° | 0.2° |
| C13 | C16 | C17 | H16 | 180.0° | 179.9° |
| C16 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | C13 | C14 | C19 | 0.1° | 0.0° |
| C13 | C16 | C17 | H17 | 179.9° | 179.9° |
| C14 | C13 | C16 | C17 | 0.0° | 0.1° |
| C13 | C14 | C15 | C19 | 180.0° | 179.9° |
| C13 | C14 | C19 | C18 | 0.1° | 0.0° |
| C13 | C14 | C15 | H15 | 122.9° | 119.2° |
| C13 | C14 | C15 | H14 | 121.0° | 119.3° |
| C14 | C13 | C16 | H16 | 180.0° | 180.0° |
| C13 | C14 | C19 | H19 | 179.9° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H18 | 179.9° | 179.8° |
| C15 | C14 | C19 | C18 | 179.9° | 179.9° |
| C14 | C15 | H15 | H14 | 113.4° | 121.6° |
| C15 | C14 | C19 | H19 | 0.1° | 0.1° |
| C17 | C18 | C19 | C14 | 0.0° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C14 | C19 | C18 | H19 | 180.0° | 180.0° |
| C19 | C14 | C15 | H15 | 57.1° | 60.9° |
| C19 | C14 | C15 | H14 | 58.9° | 60.7° |
| C14 | C19 | C18 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | H17 | 180.0° | 179.9° |
| H3 | C4 | C5 | H4 | 0.0° | 0.3° |
| H3 | C4 | C3 | H2 | 0.1° | 0.1° |
| H7 | C7 | C8 | H10 | 60.2° | 180.0° |
| H7 | C7 | C8 | H8 | 179.8° | 60.0° |
| H7 | C7 | C8 | H9 | 59.8° | 60.0° |
| H6 | C7 | C8 | H10 | 60.2° | 60.1° |
| H6 | C7 | C8 | H8 | 59.8° | 60.0° |
| H6 | C7 | C8 | H9 | 179.8° | 180.0° |
| H10 | C8 | H8 | H9 | 120.0° | 120.0° |
| H12 | C10 | C11 | H13 | 72.8° | 175.0° |
| H11 | C10 | C11 | H13 | 167.2° | 65.0° |
| H17 | C17 | C16 | H16 | 0.1° | 0.1° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| H20 | C20 | HC20 | H21 | 120.0° | 120.0° |
| H20 | C20 | C11 | H13 | 60.8° | 60.0° |
| HC20 | C20 | C11 | H13 | 59.2° | 60.0° |
| H21 | C20 | C11 | H13 | 179.2° | 180.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| H1 | C2 | C3 | H2 | 0.2° | 0.2° |
