A1IML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.48Å | 1.49Å | |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | S | sing | 1.77Å | 1.75Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C9 | N1 | sing | 1.38Å | 1.39Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| S | C15 | sing | 1.77Å | 1.77Å | |
| N1 | C8 | sing | 1.46Å | 1.45Å | |
| N1 | C15 | sing | 1.34Å | 1.38Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| N | C7 | sing | 1.35Å | 1.34Å | |
| N | C1 | sing | 1.46Å | 1.46Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C15 | O3 | doub | 1.22Å | 1.21Å | |
| C1 | C6 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.51Å | 1.53Å | |
| O1 | C | doub | 1.21Å | 1.23Å | |
| C | O | sing | 1.34Å | 1.30Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| O | H19 | sing | 0.97Å | 0.95Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | 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) |
| C19 | C18 | C17 | 120.4° | 120.1° |
| C18 | C19 | C20 | 119.7° | 120.2° |
| C18 | C19 | H21 | 120.1° | 119.9° |
| C19 | C18 | H22 | 119.8° | 119.9° |
| C18 | C17 | C16 | 120.8° | 119.9° |
| C18 | C17 | H11 | 119.6° | 120.0° |
| C17 | C18 | H22 | 119.8° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.2° |
| C19 | C20 | H12 | 119.9° | 119.9° |
| C20 | C19 | H21 | 120.1° | 119.9° |
| C17 | C16 | C21 | 117.9° | 119.8° |
| C17 | C16 | C11 | 121.1° | 120.1° |
| C16 | C17 | H11 | 119.6° | 120.1° |
| C20 | C21 | C16 | 120.9° | 119.9° |
| C21 | C20 | H12 | 119.9° | 119.9° |
| C20 | C21 | H13 | 119.5° | 120.1° |
| C21 | C16 | C11 | 121.0° | 120.1° |
| C16 | C21 | H13 | 119.6° | 120.1° |
| C16 | C11 | C12 | 121.5° | 119.7° |
| C16 | C11 | C10 | 120.0° | 119.7° |
| C11 | C12 | C13 | 121.7° | 119.3° |
| C12 | C11 | C10 | 118.4° | 120.6° |
| C11 | C12 | H20 | 119.1° | 120.3° |
| C12 | C13 | C14 | 118.9° | 120.1° |
| C12 | C13 | H10 | 120.6° | 119.9° |
| C13 | C12 | H20 | 119.2° | 120.4° |
| C11 | C10 | C9 | 120.7° | 120.6° |
| C11 | C10 | H9 | 119.7° | 119.7° |
| C13 | C14 | C9 | 120.4° | 121.7° |
| C13 | C14 | S | 128.6° | 132.3° |
| C14 | C13 | H10 | 120.5° | 119.9° |
| C10 | C9 | C14 | 119.9° | 117.7° |
| C10 | C9 | N1 | 127.5° | 127.9° |
| C9 | C10 | H9 | 119.6° | 119.7° |
| C9 | C14 | S | 111.0° | 106.1° |
| C14 | C9 | N1 | 112.6° | 114.5° |
| C14 | S | C15 | 91.4° | 94.7° |
| C4 | C3 | C2 | 110.8° | 109.4° |
| C3 | C4 | C5 | 110.7° | 109.5° |
| C3 | C4 | H1 | 109.2° | 109.5° |
| C3 | C4 | H2 | 109.2° | 109.5° |
| C4 | C3 | H15 | 109.2° | 109.5° |
| C4 | C3 | H16 | 109.2° | 109.5° |
| C3 | C2 | C1 | 111.5° | 109.5° |
| C2 | C3 | H15 | 109.1° | 109.5° |
| C2 | C3 | H16 | 109.1° | 109.5° |
| C3 | C2 | H17 | 109.0° | 109.5° |
| C3 | C2 | H18 | 108.9° | 109.5° |
| C9 | N1 | C8 | 124.0° | 120.7° |
| C9 | N1 | C15 | 115.5° | 118.6° |
| C4 | C5 | C6 | 111.5° | 109.5° |
| C5 | C4 | H1 | 109.2° | 109.5° |
| C5 | C4 | H2 | 109.2° | 109.5° |
| C4 | C5 | H3 | 108.9° | 109.5° |
| C4 | C5 | H4 | 109.0° | 109.5° |
| C2 | C1 | N | 109.3° | 109.5° |
| C2 | C1 | C6 | 109.6° | 109.4° |
| C2 | C1 | C | 109.0° | 109.5° |
| C1 | C2 | H17 | 108.9° | 109.5° |
| C1 | C2 | H18 | 109.0° | 109.4° |
| S | C15 | N1 | 109.5° | 106.2° |
| S | C15 | O3 | 125.1° | 126.9° |
| C8 | N1 | C15 | 120.4° | 120.7° |
| N1 | C8 | C7 | 109.0° | 109.5° |
| N1 | C8 | H7 | 109.6° | 109.5° |
| N1 | C8 | H8 | 109.6° | 109.4° |
| N1 | C15 | O3 | 125.4° | 126.9° |
| C5 | C6 | C1 | 112.8° | 109.5° |
| C6 | C5 | H3 | 109.0° | 109.5° |
| C6 | C5 | H4 | 109.0° | 109.5° |
| C5 | C6 | H5 | 108.6° | 109.5° |
| C5 | C6 | H6 | 108.6° | 109.4° |
| C8 | C7 | N | 115.7° | 120.0° |
| C8 | C7 | O2 | 121.2° | 120.0° |
| C7 | C8 | H7 | 109.6° | 109.5° |
| C7 | C8 | H8 | 109.6° | 109.5° |
| C7 | N | C1 | 121.0° | 120.0° |
| N | C7 | O2 | 123.2° | 119.9° |
| C7 | N | H14 | 119.5° | 120.0° |
| N | C1 | C6 | 110.8° | 109.5° |
| N | C1 | C | 111.0° | 109.5° |
| C1 | N | H14 | 119.5° | 120.0° |
| C6 | C1 | C | 107.0° | 109.5° |
| C1 | C6 | H5 | 108.6° | 109.5° |
| C1 | C6 | H6 | 108.6° | 109.5° |
| C1 | C | O1 | 122.8° | 120.0° |
| C1 | C | O | 113.2° | 120.0° |
| O1 | C | O | 124.0° | 120.0° |
| C | O | H19 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H22 | 180.0° | 180.0° |
| C18 | C19 | C20 | H21 | 180.0° | 179.1° |
| C19 | C18 | C17 | C16 | 1.7° | 0.0° |
| C18 | C19 | C20 | C21 | 1.7° | 0.9° |
| C19 | C18 | C17 | H11 | 178.3° | 179.8° |
| C18 | C19 | C20 | H12 | 178.3° | 179.2° |
| C17 | C18 | C19 | C20 | 0.5° | 0.6° |
| C18 | C17 | C16 | H11 | 180.0° | 179.8° |
| C18 | C17 | C16 | C21 | 2.7° | 0.2° |
| C18 | C17 | C16 | C11 | 176.9° | 179.8° |
| C17 | C18 | C19 | H21 | 179.5° | 179.7° |
| C19 | C20 | C21 | H12 | 180.0° | 179.9° |
| C19 | C20 | C21 | C16 | 0.7° | 0.6° |
| C19 | C20 | C21 | H13 | 179.3° | 180.0° |
| C20 | C19 | C18 | H22 | 179.5° | 179.4° |
| C17 | C16 | C21 | C20 | 1.5° | 0.1° |
| C17 | C16 | C21 | C11 | 179.6° | 180.0° |
| C17 | C16 | C11 | C12 | 23.1° | 0.0° |
| C17 | C16 | C11 | C10 | 158.3° | 179.9° |
| C17 | C16 | C21 | H13 | 178.5° | 179.5° |
| C16 | C17 | C18 | H22 | 178.3° | 180.0° |
| C20 | C21 | C16 | H13 | 180.0° | 179.4° |
| C20 | C21 | C16 | C11 | 178.1° | 179.9° |
| C21 | C20 | C19 | H21 | 178.3° | 180.0° |
| C21 | C16 | C11 | C12 | 157.3° | 180.0° |
| C21 | C16 | C11 | C10 | 21.2° | 0.1° |
| C21 | C16 | C17 | H11 | 177.4° | 180.0° |
| C16 | C21 | C20 | H12 | 179.3° | 179.5° |
| C16 | C11 | C12 | C10 | 178.6° | 179.9° |
| C16 | C11 | C12 | C13 | 177.2° | 180.0° |
| C16 | C11 | C10 | C9 | 177.0° | 180.0° |
| C16 | C11 | C10 | H9 | 3.0° | 0.1° |
| C11 | C16 | C17 | H11 | 3.0° | 0.0° |
| C11 | C16 | C21 | H13 | 1.9° | 0.5° |
| C16 | C11 | C12 | H20 | 2.8° | 0.0° |
| C11 | C12 | C13 | H20 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C10 | C9 | 1.6° | 0.1° |
| C12 | C11 | C10 | H9 | 178.4° | 180.0° |
| C11 | C12 | C13 | H10 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 1.4° | 0.1° |
| C12 | C13 | C14 | H10 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 1.0° | 0.0° |
| C12 | C13 | C14 | S | 176.8° | 179.5° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C11 | C10 | C9 | C14 | 0.6° | 0.0° |
| C11 | C10 | C9 | N1 | 176.7° | 179.9° |
| C10 | C11 | C12 | H20 | 178.6° | 179.9° |
| C13 | C14 | C9 | C10 | 0.8° | 0.0° |
| C13 | C14 | C9 | S | 178.2° | 179.6° |
| C13 | C14 | C9 | N1 | 178.5° | 180.0° |
| C13 | C14 | S | C15 | 177.9° | 179.8° |
| C14 | C13 | C12 | H20 | 179.9° | 180.0° |
| C10 | C9 | C14 | N1 | 177.7° | 180.0° |
| C10 | C9 | C14 | S | 177.5° | 179.6° |
| C10 | C9 | N1 | C8 | 1.1° | 0.2° |
| C10 | C9 | N1 | C15 | 176.8° | 179.5° |
| C9 | C14 | S | C15 | 0.1° | 0.2° |
| C14 | C9 | N1 | C8 | 176.4° | 179.8° |
| C14 | C9 | N1 | C15 | 0.7° | 0.4° |
| C14 | C9 | C10 | H9 | 179.4° | 180.0° |
| C9 | C14 | C13 | H10 | 179.0° | 179.9° |
| S | C14 | C9 | N1 | 0.3° | 0.4° |
| C14 | S | C15 | N1 | 0.5° | 0.0° |
| C14 | S | C15 | O3 | 178.3° | 180.0° |
| S | C14 | C13 | H10 | 3.2° | 0.6° |
| C4 | C3 | C2 | H15 | 120.2° | 120.0° |
| C4 | C3 | C2 | H16 | 120.2° | 120.0° |
| C3 | C4 | C5 | H1 | 120.2° | 120.0° |
| C3 | C4 | C5 | H2 | 120.2° | 120.0° |
| C4 | C3 | C2 | C1 | 59.0° | 60.0° |
| C3 | C4 | C5 | C6 | 54.9° | 60.0° |
| C3 | C4 | H1 | H2 | 119.4° | 120.0° |
| C3 | C4 | C5 | H3 | 175.3° | 180.0° |
| C3 | C4 | C5 | H4 | 65.4° | 60.0° |
| C4 | C3 | H15 | H16 | 119.4° | 120.0° |
| C4 | C3 | C2 | H17 | 179.4° | 60.0° |
| C4 | C3 | C2 | H18 | 61.3° | 180.0° |
| C2 | C3 | C4 | C5 | 57.9° | 60.0° |
| C3 | C2 | C1 | H17 | 120.3° | 120.1° |
| C3 | C2 | C1 | H18 | 120.3° | 120.0° |
| C3 | C2 | C1 | N | 66.2° | 59.9° |
| C3 | C2 | C1 | C6 | 55.5° | 60.0° |
| C3 | C2 | C1 | C | 172.3° | 180.0° |
| C2 | C3 | C4 | H1 | 62.4° | 180.0° |
| C2 | C3 | C4 | H2 | 178.0° | 60.0° |
| C2 | C3 | H15 | H16 | 119.4° | 120.0° |
| C3 | C2 | H17 | H18 | 119.1° | 120.0° |
| C9 | N1 | C15 | S | 0.8° | 0.2° |
| C9 | N1 | C8 | C15 | 175.5° | 179.7° |
| C9 | N1 | C8 | C7 | 80.8° | 90.3° |
| C9 | N1 | C15 | O3 | 178.0° | 179.7° |
| C9 | N1 | C8 | H7 | 39.1° | 29.8° |
| C9 | N1 | C8 | H8 | 159.2° | 149.7° |
| N1 | C9 | C10 | H9 | 3.2° | 0.0° |
| C4 | C5 | C6 | H3 | 120.3° | 120.0° |
| C4 | C5 | C6 | H4 | 120.3° | 120.0° |
| C4 | C5 | C6 | C1 | 53.2° | 60.0° |
| C5 | C4 | H1 | H2 | 119.4° | 120.0° |
| C4 | C5 | H3 | H4 | 119.0° | 120.0° |
| C4 | C5 | C6 | H5 | 67.3° | 60.0° |
| C4 | C5 | C6 | H6 | 173.7° | 180.0° |
| C5 | C4 | C3 | H15 | 62.3° | 60.0° |
| C5 | C4 | C3 | H16 | 178.0° | 180.0° |
| C2 | C1 | C6 | C5 | 52.9° | 60.0° |
| C2 | C1 | N | C7 | 77.1° | 60.0° |
| C2 | C1 | N | C6 | 120.9° | 120.0° |
| C2 | C1 | N | C | 120.3° | 120.0° |
| C2 | C1 | C6 | C | 118.1° | 120.0° |
| C2 | C1 | C | O1 | 15.5° | 95.0° |
| C2 | C1 | C | O | 166.4° | 85.1° |
| C2 | C1 | C6 | H5 | 67.6° | 60.0° |
| C2 | C1 | C6 | H6 | 173.3° | 180.0° |
| C2 | C1 | N | H14 | 102.9° | 120.0° |
| C1 | C2 | C3 | H15 | 61.2° | 60.0° |
| C1 | C2 | C3 | H16 | 179.2° | 180.0° |
| C1 | C2 | H17 | H18 | 119.1° | 120.0° |
| S | C15 | N1 | C8 | 176.6° | 180.0° |
| S | C15 | N1 | O3 | 178.8° | 180.0° |
| N1 | C8 | C7 | H7 | 119.9° | 120.0° |
| N1 | C8 | C7 | H8 | 119.9° | 120.0° |
| N1 | C8 | C7 | N | 152.0° | 180.0° |
| N1 | C8 | C7 | O2 | 28.6° | 0.0° |
| C8 | N1 | C15 | O3 | 2.2° | 0.0° |
| N1 | C8 | H7 | H8 | 120.3° | 120.0° |
| C15 | N1 | C8 | C7 | 94.6° | 90.0° |
| C15 | N1 | C8 | H7 | 145.5° | 150.0° |
| C15 | N1 | C8 | H8 | 25.3° | 30.0° |
| C5 | C6 | C1 | N | 67.9° | 60.0° |
| C5 | C6 | C1 | H5 | 120.5° | 120.0° |
| C5 | C6 | C1 | H6 | 120.5° | 120.0° |
| C5 | C6 | C1 | C | 170.9° | 180.0° |
| C6 | C5 | C4 | H1 | 65.3° | 180.0° |
| C6 | C5 | C4 | H2 | 175.1° | 60.0° |
| C6 | C5 | H3 | H4 | 119.1° | 120.0° |
| C5 | C6 | H5 | H6 | 118.5° | 120.0° |
| C8 | C7 | N | O2 | 179.4° | 180.0° |
| C8 | C7 | N | C1 | 174.3° | 180.0° |
| C7 | C8 | H7 | H8 | 120.2° | 120.0° |
| C8 | C7 | N | H14 | 5.7° | 0.0° |
| C7 | N | C1 | H14 | 180.0° | 180.0° |
| C7 | N | C1 | C6 | 162.0° | 180.0° |
| C7 | N | C1 | C | 43.2° | 60.0° |
| N | C7 | C8 | H7 | 32.0° | 60.0° |
| N | C7 | C8 | H8 | 88.1° | 60.0° |
| C1 | N | C7 | O2 | 5.1° | 0.0° |
| N | C1 | C6 | C | 121.1° | 120.0° |
| N | C1 | C | O1 | 136.0° | 145.0° |
| N | C1 | C | O | 46.0° | 35.0° |
| N | C1 | C6 | H5 | 171.6° | 180.0° |
| N | C1 | C6 | H6 | 52.6° | 60.0° |
| N | C1 | C2 | H17 | 54.1° | 180.0° |
| N | C1 | C2 | H18 | 173.5° | 60.0° |
| O2 | C7 | C8 | H7 | 148.5° | 120.0° |
| O2 | C7 | C8 | H8 | 91.3° | 120.0° |
| O2 | C7 | N | H14 | 174.9° | 180.0° |
| C6 | C1 | C | O1 | 102.9° | 25.0° |
| C6 | C1 | C | O | 75.1° | 155.0° |
| C1 | C6 | C5 | H3 | 173.5° | 180.0° |
| C1 | C6 | C5 | H4 | 67.1° | 60.0° |
| C1 | C6 | H5 | H6 | 118.5° | 120.0° |
| C6 | C1 | N | H14 | 18.0° | 0.0° |
| C6 | C1 | C2 | H17 | 175.8° | 60.0° |
| C6 | C1 | C2 | H18 | 64.8° | 180.0° |
| C1 | C | O1 | O | 177.8° | 180.0° |
| C | C1 | C6 | H5 | 50.5° | 60.0° |
| C | C1 | C6 | H6 | 68.6° | 60.0° |
| C | C1 | N | H14 | 136.8° | 120.0° |
| C | C1 | C2 | H17 | 67.4° | 60.0° |
| C | C1 | C2 | H18 | 52.0° | 60.0° |
| C1 | C | O | H19 | 178.0° | 180.0° |
| O1 | C | O | H19 | 0.0° | 0.1° |
| H1 | C4 | C5 | H3 | 55.1° | 60.0° |
| H1 | C4 | C5 | H4 | 174.4° | 60.0° |
| H1 | C4 | C3 | H15 | 177.5° | 60.0° |
| H1 | C4 | C3 | H16 | 57.8° | 60.0° |
| H2 | C4 | C5 | H3 | 64.6° | 60.0° |
| H2 | C4 | C5 | H4 | 54.8° | 180.0° |
| H2 | C4 | C3 | H15 | 57.9° | 180.0° |
| H2 | C4 | C3 | H16 | 61.8° | 60.0° |
| H3 | C5 | C6 | H5 | 53.0° | 60.0° |
| H3 | C5 | C6 | H6 | 66.0° | 60.0° |
| H4 | C5 | C6 | H5 | 172.4° | 180.0° |
| H4 | C5 | C6 | H6 | 53.3° | 60.0° |
| H10 | C13 | C12 | H20 | 0.1° | 0.0° |
| H11 | C17 | C18 | H22 | 1.7° | 0.2° |
| H12 | C20 | C21 | H13 | 0.7° | 0.0° |
| H12 | C20 | C19 | H21 | 1.7° | 0.1° |
| H15 | C3 | C2 | H17 | 59.1° | 180.0° |
| H15 | C3 | C2 | H18 | 178.5° | 60.0° |
| H16 | C3 | C2 | H17 | 60.4° | 60.0° |
| H16 | C3 | C2 | H18 | 58.9° | 60.0° |
| H21 | C19 | C18 | H22 | 0.5° | 0.3° |
