A1IMZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | N5 | doub | 1.31Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| N5 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| O10 | C9 | doub | 1.21Å | 1.22Å | |
| C6 | C9 | sing | 1.48Å | 1.50Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | O12 | sing | 1.43Å | 1.43Å | |
| O12 | C13 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | S26 | sing | 1.82Å | 1.82Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| S26 | C24 | sing | 1.77Å | 1.76Å | |
| O22 | C21 | doub | 1.21Å | 1.23Å | |
| C21 | N23 | sing | 1.32Å | 1.37Å | |
| C24 | N23 | sing | 1.33Å | 1.37Å | |
| C24 | O25 | doub | 1.22Å | 1.22Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| N23 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.3° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C1 | C2 | H15 | 108.5° | 109.5° |
| C1 | C2 | H16 | 108.5° | 109.5° |
| N5 | C4 | C3 | 124.3° | 121.0° |
| C4 | N5 | C6 | 117.5° | 121.6° |
| N5 | C4 | H1 | 117.9° | 119.5° |
| C4 | C3 | C2 | 121.4° | 120.4° |
| C4 | C3 | C8 | 116.8° | 119.4° |
| C3 | C4 | H1 | 117.8° | 119.5° |
| C2 | C3 | C8 | 121.7° | 120.3° |
| C3 | C2 | H15 | 108.5° | 109.5° |
| C3 | C2 | H16 | 108.5° | 109.4° |
| N5 | C6 | C9 | 116.9° | 119.7° |
| N5 | C6 | C7 | 122.7° | 120.5° |
| C3 | C8 | C7 | 120.6° | 118.5° |
| C3 | C8 | H6 | 119.7° | 120.7° |
| O10 | C9 | C6 | 120.8° | 120.0° |
| O10 | C9 | C11 | 120.9° | 120.0° |
| C9 | C6 | C7 | 120.4° | 119.7° |
| C6 | C9 | C11 | 118.3° | 120.0° |
| C6 | C7 | C8 | 118.1° | 119.0° |
| C6 | C7 | H5 | 120.9° | 120.5° |
| C8 | C7 | H5 | 120.9° | 120.5° |
| C7 | C8 | H6 | 119.7° | 120.8° |
| C9 | C11 | O12 | 110.9° | 109.5° |
| C9 | C11 | H3 | 109.1° | 109.5° |
| C9 | C11 | H4 | 109.1° | 109.4° |
| C11 | O12 | C13 | 117.5° | 117.0° |
| O12 | C11 | H3 | 109.1° | 109.5° |
| O12 | C11 | H4 | 109.1° | 109.4° |
| O12 | C13 | C14 | 118.0° | 120.0° |
| O12 | C13 | C18 | 122.1° | 120.1° |
| C14 | C13 | C18 | 119.8° | 119.8° |
| C13 | C14 | C15 | 119.8° | 120.0° |
| C13 | C14 | H2 | 120.0° | 120.0° |
| C13 | C18 | C17 | 119.8° | 120.0° |
| C13 | C18 | H12 | 120.1° | 119.9° |
| C14 | C15 | C16 | 121.2° | 120.0° |
| C15 | C14 | H2 | 120.1° | 120.0° |
| C14 | C15 | H10 | 119.4° | 119.9° |
| C18 | C17 | C16 | 121.2° | 120.0° |
| C18 | C17 | H11 | 119.4° | 120.0° |
| C17 | C18 | H12 | 120.1° | 120.1° |
| C15 | C16 | C17 | 118.2° | 120.2° |
| C15 | C16 | C19 | 120.5° | 119.9° |
| C16 | C15 | H10 | 119.4° | 120.1° |
| C17 | C16 | C19 | 120.8° | 119.9° |
| C16 | C17 | H11 | 119.4° | 120.0° |
| C16 | C19 | C20 | 114.3° | 109.5° |
| C16 | C19 | H13 | 108.2° | 109.5° |
| C16 | C19 | H14 | 108.3° | 109.5° |
| C19 | C20 | S26 | 112.9° | 110.7° |
| C19 | C20 | C21 | 110.1° | 110.7° |
| C20 | C19 | H13 | 108.3° | 109.5° |
| C20 | C19 | H14 | 108.3° | 109.4° |
| C19 | C20 | H17 | 110.3° | 110.6° |
| S26 | C20 | C21 | 106.0° | 103.0° |
| C20 | S26 | C24 | 92.9° | 94.2° |
| S26 | C20 | H17 | 107.0° | 110.7° |
| C20 | C21 | O22 | 123.4° | 123.1° |
| C20 | C21 | N23 | 112.0° | 113.8° |
| C21 | C20 | H17 | 110.5° | 110.9° |
| S26 | C24 | N23 | 110.8° | 107.7° |
| S26 | C24 | O25 | 124.0° | 126.2° |
| O22 | C21 | N23 | 124.6° | 123.1° |
| C21 | N23 | C24 | 118.2° | 121.2° |
| C21 | N23 | H18 | 120.9° | 119.4° |
| N23 | C24 | O25 | 125.2° | 126.2° |
| C24 | N23 | H18 | 120.9° | 119.4° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 34.5° | 90.0° |
| C1 | C2 | C3 | H15 | 120.6° | 120.1° |
| C1 | C2 | C3 | H16 | 120.5° | 120.0° |
| C1 | C2 | C3 | C8 | 145.8° | 90.1° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.1° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | H15 | H16 | 118.2° | 120.0° |
| N5 | C4 | C3 | H1 | 180.0° | 179.7° |
| N5 | C4 | C3 | C2 | 179.7° | 180.0° |
| N5 | C4 | C3 | C8 | 0.0° | 0.0° |
| C4 | N5 | C6 | C9 | 179.4° | 180.0° |
| C4 | N5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C3 | C2 | C8 | 179.7° | 180.0° |
| C3 | C4 | N5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C8 | C7 | 0.0° | 0.0° |
| C4 | C3 | C8 | H6 | 180.0° | 180.0° |
| C4 | C3 | C2 | H15 | 155.0° | 150.0° |
| C4 | C3 | C2 | H16 | 86.1° | 30.0° |
| C2 | C3 | C8 | C7 | 179.7° | 180.0° |
| C2 | C3 | C4 | H1 | 0.3° | 0.3° |
| C2 | C3 | C8 | H6 | 0.3° | 0.0° |
| C3 | C2 | C1 | H7 | 180.0° | 59.9° |
| C3 | C2 | C1 | H8 | 60.0° | 60.0° |
| C3 | C2 | C1 | H9 | 60.0° | 180.0° |
| C3 | C2 | H15 | H16 | 118.2° | 119.9° |
| N5 | C6 | C9 | O10 | 71.7° | 180.0° |
| N5 | C6 | C9 | C7 | 179.4° | 180.0° |
| N5 | C6 | C7 | C8 | 0.1° | 0.0° |
| N5 | C6 | C9 | C11 | 108.4° | 0.0° |
| C6 | N5 | C4 | H1 | 179.9° | 179.7° |
| N5 | C6 | C7 | H5 | 179.9° | 180.0° |
| C3 | C8 | C7 | C6 | 0.0° | 0.0° |
| C3 | C8 | C7 | H6 | 180.0° | 180.0° |
| C8 | C3 | C4 | H1 | 179.9° | 179.7° |
| C3 | C8 | C7 | H5 | 179.9° | 180.0° |
| C8 | C3 | C2 | H15 | 25.2° | 30.0° |
| C8 | C3 | C2 | H16 | 93.7° | 149.9° |
| O10 | C9 | C6 | C11 | 179.9° | 180.0° |
| O10 | C9 | C6 | C7 | 107.7° | 0.0° |
| O10 | C9 | C11 | O12 | 68.9° | 0.1° |
| O10 | C9 | C11 | H3 | 51.3° | 120.0° |
| O10 | C9 | C11 | H4 | 170.8° | 120.0° |
| C9 | C6 | C7 | C8 | 179.3° | 180.0° |
| C6 | C9 | C11 | O12 | 111.0° | 180.0° |
| C6 | C9 | C11 | H3 | 128.8° | 60.0° |
| C6 | C9 | C11 | H4 | 9.2° | 60.0° |
| C9 | C6 | C7 | H5 | 0.7° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C7 | C6 | C9 | C11 | 72.3° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C9 | C11 | O12 | H3 | 120.2° | 120.0° |
| C9 | C11 | O12 | H4 | 120.2° | 119.9° |
| C9 | C11 | O12 | C13 | 107.8° | 180.0° |
| C9 | C11 | H3 | H4 | 119.3° | 120.0° |
| C11 | O12 | C13 | C14 | 6.4° | 180.0° |
| C11 | O12 | C13 | C18 | 176.0° | 0.0° |
| O12 | C11 | H3 | H4 | 119.4° | 120.0° |
| O12 | C13 | C14 | C18 | 177.7° | 180.0° |
| O12 | C13 | C14 | C15 | 177.6° | 180.0° |
| O12 | C13 | C18 | C17 | 177.5° | 179.5° |
| O12 | C13 | C14 | H2 | 2.4° | 0.2° |
| C13 | O12 | C11 | H3 | 132.0° | 59.9° |
| C13 | O12 | C11 | H4 | 12.5° | 60.1° |
| O12 | C13 | C18 | H12 | 2.5° | 0.0° |
| C13 | C14 | C15 | H2 | 180.0° | 179.8° |
| C14 | C13 | C18 | C17 | 0.0° | 0.5° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C13 | C14 | C15 | H10 | 179.9° | 179.8° |
| C14 | C13 | C18 | H12 | 180.0° | 179.9° |
| C18 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C18 | C17 | H12 | 180.0° | 179.5° |
| C13 | C18 | C17 | C16 | 0.1° | 0.8° |
| C18 | C13 | C14 | H2 | 180.0° | 179.7° |
| C13 | C18 | C17 | H11 | 179.9° | 179.7° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | C19 | 171.5° | 180.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.6° |
| C18 | C17 | C16 | H11 | 180.0° | 179.4° |
| C18 | C17 | C16 | C19 | 171.5° | 179.4° |
| C15 | C16 | C17 | C19 | 171.7° | 180.0° |
| C15 | C16 | C19 | C20 | 107.6° | 90.0° |
| C16 | C15 | C14 | H2 | 179.9° | 180.0° |
| C15 | C16 | C17 | H11 | 179.8° | 180.0° |
| C15 | C16 | C19 | H13 | 13.1° | 150.0° |
| C15 | C16 | C19 | H14 | 131.7° | 30.0° |
| C17 | C16 | C19 | C20 | 80.8° | 90.0° |
| C17 | C16 | C15 | H10 | 179.7° | 180.0° |
| C16 | C17 | C18 | H12 | 179.9° | 179.7° |
| C17 | C16 | C19 | H13 | 158.4° | 30.0° |
| C17 | C16 | C19 | H14 | 39.8° | 150.0° |
| C16 | C19 | C20 | H13 | 120.7° | 120.0° |
| C16 | C19 | C20 | H14 | 120.7° | 120.0° |
| C16 | C19 | C20 | S26 | 94.6° | 66.4° |
| C16 | C19 | C20 | C21 | 147.2° | 180.0° |
| C19 | C16 | C15 | H10 | 8.5° | 0.0° |
| C19 | C16 | C17 | H11 | 8.5° | 0.0° |
| C16 | C19 | H13 | H14 | 117.8° | 120.0° |
| C16 | C19 | C20 | H17 | 25.0° | 56.7° |
| C19 | C20 | S26 | C21 | 120.6° | 118.4° |
| C19 | C20 | S26 | H17 | 121.5° | 123.0° |
| C19 | C20 | C21 | H17 | 122.1° | 123.2° |
| C19 | C20 | S26 | C24 | 119.3° | 118.4° |
| C19 | C20 | C21 | O22 | 57.4° | 61.6° |
| C19 | C20 | C21 | N23 | 121.1° | 118.4° |
| C20 | C19 | H13 | H14 | 117.8° | 120.0° |
| S26 | C20 | C21 | H17 | 115.5° | 118.4° |
| S26 | C20 | C21 | O22 | 179.8° | 180.0° |
| S26 | C20 | C21 | N23 | 1.3° | 0.0° |
| C20 | S26 | C24 | N23 | 1.0° | 0.0° |
| C20 | S26 | C24 | O25 | 179.1° | 179.9° |
| S26 | C20 | C19 | H13 | 26.1° | 53.6° |
| S26 | C20 | C19 | H14 | 144.8° | 173.6° |
| C21 | C20 | S26 | C24 | 1.3° | 0.0° |
| C20 | C21 | O22 | N23 | 178.3° | 180.0° |
| C20 | C21 | N23 | C24 | 0.7° | 0.0° |
| C21 | C20 | C19 | H13 | 92.1° | 60.0° |
| C21 | C20 | C19 | H14 | 26.5° | 60.0° |
| C20 | C21 | N23 | H18 | 179.3° | 180.0° |
| S26 | C24 | N23 | C21 | 0.4° | 0.0° |
| S26 | C24 | N23 | O25 | 179.9° | 179.9° |
| C24 | S26 | C20 | H17 | 119.2° | 118.5° |
| S26 | C24 | N23 | H18 | 179.6° | 180.0° |
| O22 | C21 | N23 | C24 | 179.1° | 180.0° |
| O22 | C21 | C20 | H17 | 64.7° | 61.6° |
| O22 | C21 | N23 | H18 | 0.9° | 0.0° |
| C21 | N23 | C24 | H18 | 180.0° | 180.0° |
| C21 | N23 | C24 | O25 | 179.7° | 179.9° |
| N23 | C21 | C20 | H17 | 116.8° | 118.4° |
| O25 | C24 | N23 | H18 | 0.3° | 0.1° |
| H2 | C14 | C15 | H10 | 0.1° | 0.0° |
| H5 | C7 | C8 | H6 | 0.1° | 0.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | C2 | H15 | 59.4° | 180.0° |
| H7 | C1 | C2 | H16 | 59.4° | 60.1° |
| H8 | C1 | C2 | H15 | 60.6° | 60.1° |
| H8 | C1 | C2 | H16 | 179.5° | 180.0° |
| H9 | C1 | C2 | H15 | 179.4° | 60.0° |
| H9 | C1 | C2 | H16 | 60.6° | 60.0° |
| H11 | C17 | C18 | H12 | 0.1° | 0.2° |
| H13 | C19 | C20 | H17 | 145.7° | 176.6° |
| H14 | C19 | C20 | H17 | 95.6° | 63.4° |
