A1A1Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.38Å | 1.36Å | |
| C1 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C1 | N5 | sing | 1.36Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N4 | sing | 1.40Å | 1.45Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | S1 | sing | 1.76Å | 1.79Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C24 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.44Å | |
| C2 | N2 | sing | 1.36Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | N3 | sing | 1.46Å | 1.45Å | |
| C8 | C9 | sing | 1.51Å | 1.55Å | |
| C8 | N3 | sing | 1.35Å | 1.41Å | |
| C8 | O3 | doub | 1.21Å | 1.18Å | |
| N4 | S1 | sing | 1.66Å | 1.71Å | |
| O1 | S1 | doub | 1.42Å | 1.42Å | |
| O2 | S1 | doub | 1.42Å | 1.42Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 128.1° | 125.6° |
| N1 | C1 | N5 | 121.9° | 125.6° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| N2 | C1 | N5 | 110.0° | 108.7° |
| C1 | N2 | C2 | 107.4° | 109.1° |
| C1 | N5 | C24 | 106.0° | 107.4° |
| C1 | N5 | H23 | 127.0° | 126.3° |
| C11 | C10 | C21 | 114.3° | 120.2° |
| C11 | C10 | C9 | 122.3° | 119.9° |
| C10 | C11 | C12 | 123.7° | 120.0° |
| C10 | C11 | H10 | 118.2° | 120.0° |
| C21 | C10 | C9 | 123.4° | 119.9° |
| C10 | C21 | C20 | 122.1° | 120.1° |
| C10 | C21 | H19 | 118.9° | 120.0° |
| C10 | C9 | C8 | 110.2° | 109.5° |
| C10 | C9 | H8 | 109.3° | 109.5° |
| C10 | C9 | H9 | 109.3° | 109.5° |
| C11 | C12 | C13 | 120.9° | 119.9° |
| C12 | C11 | H10 | 118.2° | 120.0° |
| C11 | C12 | H11 | 119.5° | 120.0° |
| C12 | C13 | C20 | 114.4° | 119.8° |
| C12 | C13 | N4 | 125.3° | 120.1° |
| C13 | C12 | H11 | 119.6° | 120.0° |
| C20 | C13 | N4 | 120.3° | 120.1° |
| C13 | C20 | C21 | 124.6° | 119.9° |
| C13 | C20 | H18 | 117.7° | 120.1° |
| C13 | N4 | S1 | 129.2° | 120.0° |
| C13 | N4 | H12 | 104.4° | 120.0° |
| C15 | C14 | C19 | 112.3° | 120.0° |
| C15 | C14 | S1 | 121.5° | 120.0° |
| C14 | C15 | C16 | 124.2° | 120.0° |
| C14 | C15 | H13 | 117.9° | 120.0° |
| C19 | C14 | S1 | 126.2° | 120.0° |
| C14 | C19 | C18 | 125.2° | 120.0° |
| C14 | C19 | H17 | 117.4° | 120.0° |
| C14 | S1 | N4 | 112.6° | 107.2° |
| C14 | S1 | O1 | 110.0° | 106.5° |
| C14 | S1 | O2 | 105.1° | 106.4° |
| C15 | C16 | C17 | 120.9° | 120.0° |
| C16 | C15 | H13 | 117.9° | 120.0° |
| C15 | C16 | H14 | 119.5° | 120.0° |
| C16 | C17 | C18 | 116.5° | 120.0° |
| C17 | C16 | H14 | 119.5° | 120.0° |
| C16 | C17 | H15 | 121.7° | 120.0° |
| C17 | C18 | C19 | 120.9° | 120.0° |
| C18 | C17 | H15 | 121.7° | 120.0° |
| C17 | C18 | H16 | 119.5° | 120.0° |
| C19 | C18 | H16 | 119.6° | 120.0° |
| C18 | C19 | H17 | 117.4° | 120.0° |
| C24 | C2 | C3 | 129.0° | 126.0° |
| C24 | C2 | N2 | 107.9° | 107.9° |
| C2 | C24 | N5 | 108.6° | 106.8° |
| C2 | C24 | H22 | 125.7° | 126.6° |
| C3 | C2 | N2 | 122.9° | 126.0° |
| C2 | C3 | C23 | 126.1° | 120.1° |
| C2 | C3 | C4 | 119.2° | 120.1° |
| C21 | C20 | H18 | 117.7° | 120.0° |
| C20 | C21 | H19 | 119.0° | 120.0° |
| C23 | C22 | C6 | 123.0° | 120.2° |
| C22 | C23 | C3 | 121.4° | 119.8° |
| C23 | C22 | H20 | 118.5° | 119.9° |
| C22 | C23 | H21 | 119.3° | 120.1° |
| C22 | C6 | C5 | 115.8° | 120.3° |
| C22 | C6 | C7 | 125.1° | 119.9° |
| C6 | C22 | H20 | 118.5° | 119.9° |
| C23 | C3 | C4 | 114.7° | 119.8° |
| C3 | C23 | H21 | 119.3° | 120.1° |
| N5 | C24 | H22 | 125.7° | 126.5° |
| C24 | N5 | H23 | 127.0° | 126.3° |
| C3 | C4 | C5 | 123.5° | 119.9° |
| C3 | C4 | H3 | 118.2° | 120.1° |
| C4 | C5 | C6 | 121.5° | 120.1° |
| C5 | C4 | H3 | 118.2° | 120.0° |
| C4 | C5 | H4 | 119.3° | 119.9° |
| C5 | C6 | C7 | 119.0° | 119.8° |
| C6 | C5 | H4 | 119.2° | 120.0° |
| C6 | C7 | N3 | 109.7° | 109.5° |
| C6 | C7 | H6 | 109.4° | 109.5° |
| C6 | C7 | H5 | 109.4° | 109.5° |
| C7 | N3 | C8 | 122.7° | 120.0° |
| N3 | C7 | H6 | 109.4° | 109.4° |
| N3 | C7 | H5 | 109.4° | 109.5° |
| C7 | N3 | H7 | 118.6° | 120.0° |
| C9 | C8 | N3 | 120.0° | 120.0° |
| C9 | C8 | O3 | 118.4° | 120.0° |
| C8 | C9 | H8 | 109.3° | 109.5° |
| C8 | C9 | H9 | 109.3° | 109.5° |
| N3 | C8 | O3 | 121.6° | 120.0° |
| C8 | N3 | H7 | 118.7° | 120.0° |
| N4 | S1 | O1 | 107.3° | 106.4° |
| N4 | S1 | O2 | 106.2° | 106.4° |
| S1 | N4 | H12 | 104.3° | 120.1° |
| O1 | S1 | O2 | 115.7° | 123.1° |
| H6 | C7 | H5 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | N5 | 179.3° | 179.8° |
| N1 | C1 | N2 | C2 | 179.9° | 180.0° |
| N1 | C1 | N5 | C24 | 178.9° | 180.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.9° |
| N1 | C1 | N5 | H23 | 1.2° | 0.0° |
| C1 | N2 | C2 | C24 | 1.8° | 0.1° |
| C1 | N2 | C2 | C3 | 178.0° | 179.9° |
| N2 | C1 | N5 | C24 | 0.5° | 0.2° |
| N2 | C1 | N1 | H1 | 0.0° | 0.0° |
| N2 | C1 | N1 | H2 | 120.0° | 180.0° |
| N2 | C1 | N5 | H23 | 179.4° | 179.8° |
| C1 | N5 | C24 | C2 | 1.6° | 0.1° |
| N5 | C1 | N2 | C2 | 0.8° | 0.2° |
| C1 | N5 | C24 | H23 | 180.0° | 180.0° |
| C1 | N5 | C24 | H22 | 178.4° | 179.8° |
| N5 | C1 | N1 | H1 | 179.3° | 179.8° |
| N5 | C1 | N1 | H2 | 59.3° | 0.3° |
| C11 | C10 | C21 | C9 | 180.0° | 179.7° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C21 | C20 | 0.1° | 0.0° |
| C11 | C10 | C9 | C8 | 56.9° | 90.0° |
| C10 | C11 | C12 | H11 | 179.7° | 179.9° |
| C11 | C10 | C21 | H19 | 179.9° | 180.0° |
| C11 | C10 | C9 | H8 | 63.2° | 150.0° |
| C11 | C10 | C9 | H9 | 177.1° | 30.0° |
| C21 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C21 | C20 | C13 | 0.2° | 0.1° |
| C10 | C21 | C20 | H19 | 180.0° | 180.0° |
| C21 | C10 | C9 | C8 | 123.1° | 90.3° |
| C21 | C10 | C11 | H10 | 179.9° | 180.0° |
| C10 | C21 | C20 | H18 | 179.9° | 179.9° |
| C21 | C10 | C9 | H8 | 116.8° | 29.7° |
| C21 | C10 | C9 | H9 | 2.9° | 149.7° |
| C9 | C10 | C11 | C12 | 179.9° | 179.7° |
| C9 | C10 | C21 | C20 | 179.9° | 179.7° |
| C10 | C9 | C8 | H8 | 120.1° | 120.0° |
| C10 | C9 | C8 | H9 | 120.1° | 120.0° |
| C10 | C9 | C8 | N3 | 111.3° | 180.0° |
| C10 | C9 | C8 | O3 | 67.0° | 0.0° |
| C9 | C10 | C11 | H10 | 0.1° | 0.3° |
| C9 | C10 | C21 | H19 | 0.1° | 0.3° |
| C10 | C9 | H8 | H9 | 119.7° | 120.0° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C20 | 0.6° | 0.0° |
| C11 | C12 | C13 | N4 | 179.9° | 180.0° |
| C12 | C13 | C20 | N4 | 179.4° | 180.0° |
| C12 | C13 | C20 | C21 | 0.5° | 0.1° |
| C12 | C13 | N4 | S1 | 45.7° | 133.8° |
| C13 | C12 | C11 | H10 | 179.7° | 179.9° |
| C12 | C13 | C20 | H18 | 179.5° | 180.0° |
| C12 | C13 | N4 | H12 | 76.8° | 46.2° |
| C13 | C20 | C21 | H18 | 180.0° | 179.9° |
| C20 | C13 | N4 | S1 | 133.6° | 46.2° |
| C20 | C13 | C12 | H11 | 179.4° | 180.0° |
| C13 | C20 | C21 | H19 | 179.8° | 180.0° |
| C20 | C13 | N4 | H12 | 103.8° | 133.8° |
| C13 | N4 | S1 | C14 | 44.6° | 61.6° |
| N4 | C13 | C20 | C21 | 179.9° | 180.0° |
| C13 | N4 | S1 | H12 | 122.6° | 180.0° |
| C13 | N4 | S1 | O1 | 76.5° | 175.2° |
| C13 | N4 | S1 | O2 | 159.2° | 51.9° |
| N4 | C13 | C12 | H11 | 0.1° | 0.0° |
| N4 | C13 | C20 | H18 | 0.1° | 0.1° |
| C15 | C14 | C19 | S1 | 179.1° | 179.7° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.6° | 0.1° |
| C15 | C14 | C19 | C18 | 1.0° | 0.1° |
| C15 | C14 | S1 | N4 | 90.0° | 95.2° |
| C15 | C14 | S1 | O1 | 29.6° | 151.2° |
| C15 | C14 | S1 | O2 | 154.8° | 18.3° |
| C14 | C15 | C16 | H14 | 179.5° | 179.9° |
| C15 | C14 | C19 | H17 | 179.0° | 180.0° |
| C19 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C19 | C18 | C17 | 0.7° | 0.2° |
| C14 | C19 | C18 | H17 | 180.0° | 179.9° |
| C19 | C14 | S1 | N4 | 91.0° | 85.1° |
| C19 | C14 | S1 | O1 | 149.4° | 28.5° |
| C19 | C14 | S1 | O2 | 24.2° | 161.4° |
| C19 | C14 | C15 | H13 | 179.6° | 179.9° |
| C14 | C19 | C18 | H16 | 179.3° | 180.0° |
| S1 | C14 | C15 | C16 | 179.5° | 179.7° |
| S1 | C14 | C19 | C18 | 179.9° | 179.6° |
| C14 | S1 | N4 | O1 | 121.2° | 113.6° |
| C14 | S1 | N4 | O2 | 114.5° | 113.5° |
| C14 | S1 | O1 | O2 | 118.9° | 123.0° |
| S1 | C14 | C15 | H13 | 0.5° | 0.4° |
| S1 | C14 | C19 | H17 | 0.1° | 0.3° |
| C14 | S1 | N4 | H12 | 167.2° | 118.4° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.9° | 0.0° |
| C15 | C16 | C17 | H15 | 179.1° | 180.0° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.2° |
| C17 | C16 | C15 | H13 | 179.4° | 180.0° |
| C16 | C17 | C18 | H16 | 179.7° | 179.9° |
| C17 | C18 | C19 | H16 | 180.0° | 179.8° |
| C18 | C17 | C16 | H14 | 179.1° | 180.0° |
| C17 | C18 | C19 | H17 | 179.3° | 179.9° |
| C19 | C18 | C17 | H15 | 179.7° | 179.9° |
| C24 | C2 | C3 | N2 | 175.4° | 180.0° |
| C24 | C2 | C3 | C23 | 175.0° | 0.3° |
| C2 | C24 | N5 | H22 | 180.0° | 179.9° |
| C24 | C2 | C3 | C4 | 4.5° | 180.0° |
| C2 | C24 | N5 | H23 | 178.4° | 179.9° |
| C2 | C3 | C23 | C22 | 176.9° | 180.0° |
| C2 | C3 | C23 | C4 | 179.5° | 179.7° |
| C3 | C2 | C24 | N5 | 178.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.0° | 180.0° |
| C2 | C3 | C4 | H3 | 1.0° | 0.1° |
| C2 | C3 | C23 | H21 | 3.1° | 0.0° |
| C3 | C2 | C24 | H22 | 2.0° | 0.1° |
| N2 | C2 | C3 | C23 | 0.4° | 179.7° |
| N2 | C2 | C24 | N5 | 2.1° | 0.0° |
| N2 | C2 | C3 | C4 | 179.9° | 0.0° |
| N2 | C2 | C24 | H22 | 177.9° | 180.0° |
| C23 | C22 | C6 | H20 | 180.0° | 180.0° |
| C22 | C23 | C3 | H21 | 180.0° | 180.0° |
| C22 | C23 | C3 | C4 | 2.7° | 0.3° |
| C23 | C22 | C6 | C5 | 4.0° | 0.3° |
| C23 | C22 | C6 | C7 | 179.1° | 180.0° |
| C6 | C22 | C23 | C3 | 4.6° | 0.0° |
| C22 | C6 | C5 | C4 | 1.7° | 0.3° |
| C22 | C6 | C5 | C7 | 177.1° | 179.8° |
| C22 | C6 | C7 | N3 | 56.2° | 90.0° |
| C6 | C22 | C23 | H21 | 175.4° | 180.0° |
| C22 | C6 | C5 | H4 | 178.2° | 179.7° |
| C22 | C6 | C7 | H6 | 63.9° | 150.0° |
| C22 | C6 | C7 | H5 | 176.2° | 30.1° |
| C23 | C3 | C4 | C5 | 0.6° | 0.3° |
| C23 | C3 | C4 | H3 | 179.5° | 179.7° |
| C3 | C23 | C22 | H20 | 175.4° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C23 | H21 | 177.3° | 179.7° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 178.9° | 180.0° |
| C5 | C6 | C7 | N3 | 120.7° | 90.2° |
| C6 | C5 | C4 | H3 | 179.9° | 180.0° |
| C5 | C6 | C22 | H20 | 176.0° | 179.7° |
| C5 | C6 | C7 | H6 | 119.3° | 29.8° |
| C5 | C6 | C7 | H5 | 0.6° | 149.7° |
| C6 | C7 | N3 | H6 | 120.1° | 120.0° |
| C6 | C7 | N3 | H5 | 120.0° | 120.1° |
| C6 | C7 | N3 | C8 | 108.0° | 180.0° |
| C7 | C6 | C22 | H20 | 0.9° | 0.0° |
| C7 | C6 | C5 | H4 | 1.1° | 0.1° |
| C6 | C7 | H6 | H5 | 119.9° | 120.0° |
| C6 | C7 | N3 | H7 | 72.0° | 0.1° |
| C7 | N3 | C8 | C9 | 179.1° | 179.9° |
| C7 | N3 | C8 | H7 | 180.0° | 179.9° |
| C7 | N3 | C8 | O3 | 0.8° | 0.1° |
| N3 | C7 | H6 | H5 | 119.9° | 120.0° |
| C9 | C8 | N3 | O3 | 178.3° | 180.0° |
| C8 | C9 | H8 | H9 | 119.7° | 120.0° |
| C9 | C8 | N3 | H7 | 0.9° | 0.0° |
| C8 | N3 | C7 | H6 | 12.0° | 60.0° |
| C8 | N3 | C7 | H5 | 132.0° | 59.9° |
| N3 | C8 | C9 | H8 | 8.7° | 60.0° |
| N3 | C8 | C9 | H9 | 128.5° | 60.0° |
| O3 | C8 | C9 | H8 | 172.9° | 120.0° |
| O3 | C8 | C9 | H9 | 53.1° | 120.0° |
| O3 | C8 | N3 | H7 | 179.3° | 180.0° |
| N4 | S1 | O1 | O2 | 118.3° | 122.9° |
| O1 | S1 | N4 | H12 | 46.0° | 4.8° |
| O2 | S1 | N4 | H12 | 78.3° | 128.1° |
| H3 | C4 | C5 | H4 | 0.1° | 0.1° |
| H10 | C11 | C12 | H11 | 0.3° | 0.0° |
| H13 | C15 | C16 | H14 | 0.5° | 0.0° |
| H14 | C16 | C17 | H15 | 0.9° | 0.1° |
| H15 | C17 | C18 | H16 | 0.3° | 0.1° |
| H16 | C18 | C19 | H17 | 0.7° | 0.2° |
| H18 | C20 | C21 | H19 | 0.2° | 0.1° |
| H20 | C22 | C23 | H21 | 4.6° | 0.0° |
| H22 | C24 | N5 | H23 | 1.6° | 0.2° |
| H6 | C7 | N3 | H7 | 168.0° | 120.0° |
| H5 | C7 | N3 | H7 | 48.0° | 120.0° |
