A1ISA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.29Å | |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C4 | C5 | sing | 1.41Å | 1.39Å | |
| C4 | C3 | doub | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.51Å | 1.47Å | |
| C5 | N1 | sing | 1.35Å | 1.39Å | |
| C3 | C22 | sing | 1.46Å | 1.43Å | |
| N1 | C6 | sing | 1.40Å | 1.45Å | |
| N1 | C12 | sing | 1.37Å | 1.39Å | |
| C22 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
| N4 | C13 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | N3 | sing | 1.38Å | 1.37Å | |
| N3 | C14 | sing | 1.40Å | 1.42Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | O2 | sing | 1.36Å | 1.36Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C20 | sing | 1.43Å | 1.42Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 126.0° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 105.2° | 109.5° |
| C2 | C1 | H19 | 109.4° | 109.5° |
| C1 | C2 | H20 | 105.2° | 109.5° |
| O1 | C5 | C4 | 122.1° | 119.1° |
| O1 | C5 | N1 | 117.8° | 119.1° |
| C5 | C4 | C3 | 120.5° | 120.2° |
| C4 | C5 | N1 | 120.0° | 121.8° |
| C5 | C4 | H4 | 119.7° | 119.8° |
| C4 | C3 | C2 | 121.1° | 120.8° |
| C4 | C3 | C22 | 119.8° | 118.3° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C2 | C3 | C22 | 119.0° | 120.9° |
| C3 | C2 | H3 | 105.2° | 109.5° |
| C3 | C2 | H20 | 105.2° | 109.5° |
| C5 | N1 | C6 | 119.6° | 119.5° |
| C5 | N1 | C12 | 120.8° | 120.9° |
| C3 | C22 | C12 | 119.2° | 119.2° |
| C3 | C22 | C21 | 124.3° | 122.0° |
| C6 | N1 | C12 | 119.1° | 119.6° |
| N1 | C6 | C11 | 118.6° | 120.1° |
| N1 | C6 | C7 | 120.2° | 120.1° |
| N1 | C12 | C22 | 119.6° | 119.5° |
| N1 | C12 | N2 | 118.2° | 121.8° |
| C12 | C22 | C21 | 116.5° | 118.8° |
| C22 | C12 | N2 | 122.2° | 118.7° |
| C22 | C21 | N4 | 121.5° | 118.4° |
| C22 | C21 | H18 | 119.3° | 120.8° |
| C11 | C6 | C7 | 120.9° | 119.8° |
| C6 | C11 | C10 | 119.5° | 120.0° |
| C6 | C11 | H9 | 120.2° | 120.0° |
| C6 | C7 | C8 | 119.2° | 119.9° |
| C6 | C7 | H5 | 120.4° | 120.0° |
| C12 | N2 | C13 | 117.9° | 120.4° |
| C11 | C10 | C9 | 120.0° | 120.0° |
| C10 | C11 | H9 | 120.2° | 120.0° |
| C11 | C10 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.3° | 120.1° |
| C8 | C7 | H5 | 120.4° | 120.1° |
| C7 | C8 | H6 | 119.9° | 120.0° |
| C21 | N4 | C13 | 118.1° | 121.2° |
| N4 | C21 | H18 | 119.3° | 120.8° |
| C10 | C9 | C8 | 120.0° | 120.1° |
| C10 | C9 | H7 | 120.0° | 119.9° |
| C9 | C10 | H8 | 120.0° | 120.0° |
| C9 | C8 | H6 | 119.9° | 119.9° |
| C8 | C9 | H7 | 120.0° | 119.9° |
| N2 | C13 | N4 | 123.9° | 122.5° |
| N2 | C13 | N3 | 118.6° | 118.7° |
| N4 | C13 | N3 | 117.5° | 118.8° |
| C13 | N3 | C14 | 132.2° | 120.0° |
| C13 | N3 | H10 | 113.9° | 120.1° |
| N3 | C14 | C15 | 122.0° | 120.1° |
| N3 | C14 | C19 | 118.6° | 120.1° |
| C14 | N3 | H10 | 113.9° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C15 | C14 | C19 | 119.4° | 119.8° |
| C14 | C15 | H11 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.1° | 120.1° |
| C16 | C15 | H11 | 119.9° | 120.0° |
| C15 | C16 | H12 | 120.0° | 120.0° |
| C14 | C19 | O2 | 115.9° | 120.1° |
| C14 | C19 | C18 | 119.5° | 119.8° |
| C16 | C17 | C18 | 120.8° | 120.2° |
| C17 | C16 | H12 | 119.9° | 119.9° |
| C16 | C17 | H13 | 119.6° | 119.9° |
| O2 | C19 | C18 | 124.5° | 120.1° |
| C19 | O2 | C20 | 117.7° | 117.0° |
| C19 | C18 | C17 | 120.0° | 120.0° |
| C19 | C18 | H14 | 120.0° | 120.0° |
| C18 | C17 | H13 | 119.6° | 119.9° |
| C17 | C18 | H14 | 120.0° | 120.0° |
| O2 | C20 | H16 | 109.5° | 109.5° |
| O2 | C20 | H17 | 109.5° | 109.5° |
| O2 | C20 | H15 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H19 | 109.5° | 109.5° |
| H2 | C1 | H19 | 109.5° | 109.5° |
| H3 | C2 | H20 | 109.4° | 109.4° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H15 | 109.4° | 109.4° |
| H17 | C20 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 48.2° | 95.0° |
| C1 | C2 | C3 | H3 | 122.2° | 120.1° |
| C1 | C2 | C3 | H20 | 122.2° | 120.0° |
| C1 | C2 | C3 | C22 | 127.4° | 85.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H19 | 120.0° | 120.1° |
| C2 | C1 | H2 | H19 | 120.0° | 120.0° |
| C1 | C2 | H3 | H20 | 112.6° | 120.0° |
| O1 | C5 | C4 | N1 | 176.7° | 180.0° |
| O1 | C5 | C4 | C3 | 177.5° | 180.0° |
| O1 | C5 | N1 | C6 | 7.2° | 0.0° |
| O1 | C5 | N1 | C12 | 179.4° | 180.0° |
| O1 | C5 | C4 | H4 | 2.5° | 0.2° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 177.9° | 179.9° |
| C5 | C4 | C3 | C22 | 2.3° | 0.1° |
| C4 | C5 | N1 | C6 | 176.0° | 180.0° |
| C4 | C5 | N1 | C12 | 3.8° | 0.0° |
| C4 | C3 | C2 | C22 | 175.6° | 180.0° |
| C3 | C4 | C5 | N1 | 0.8° | 0.1° |
| C4 | C3 | C22 | C12 | 2.5° | 0.0° |
| C4 | C3 | C22 | C21 | 178.4° | 180.0° |
| C4 | C3 | C2 | H3 | 74.1° | 144.9° |
| C4 | C3 | C2 | H20 | 170.4° | 25.0° |
| C2 | C3 | C22 | C12 | 178.2° | 180.0° |
| C2 | C3 | C22 | C21 | 2.8° | 0.0° |
| C2 | C3 | C4 | H4 | 2.1° | 0.2° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | H3 | H20 | 112.6° | 120.0° |
| C3 | C2 | C1 | H19 | 60.0° | 60.0° |
| C5 | N1 | C6 | C12 | 172.3° | 180.0° |
| C5 | N1 | C12 | C22 | 3.6° | 0.1° |
| C5 | N1 | C6 | C11 | 74.4° | 110.1° |
| C5 | N1 | C6 | C7 | 112.8° | 70.2° |
| C5 | N1 | C12 | N2 | 176.8° | 180.0° |
| N1 | C5 | C4 | H4 | 179.2° | 179.8° |
| C3 | C22 | C12 | N1 | 0.4° | 0.1° |
| C3 | C22 | C12 | C21 | 179.1° | 180.0° |
| C3 | C22 | C12 | N2 | 180.0° | 180.0° |
| C3 | C22 | C21 | N4 | 179.3° | 180.0° |
| C22 | C3 | C4 | H4 | 177.7° | 179.8° |
| C22 | C3 | C2 | H3 | 110.3° | 35.1° |
| C3 | C22 | C21 | H18 | 0.7° | 0.0° |
| C22 | C3 | C2 | H20 | 5.2° | 155.0° |
| C6 | N1 | C12 | C22 | 175.8° | 180.0° |
| N1 | C6 | C11 | C7 | 172.7° | 179.7° |
| C6 | N1 | C12 | N2 | 4.6° | 0.0° |
| N1 | C6 | C11 | C10 | 177.2° | 179.7° |
| N1 | C6 | C7 | C8 | 177.3° | 179.7° |
| N1 | C6 | C11 | H9 | 2.8° | 0.3° |
| N1 | C6 | C7 | H5 | 2.7° | 0.3° |
| N1 | C12 | C22 | N2 | 179.6° | 180.0° |
| N1 | C12 | C22 | C21 | 178.7° | 179.9° |
| C12 | N1 | C6 | C11 | 97.9° | 69.9° |
| C12 | N1 | C6 | C7 | 74.9° | 109.8° |
| N1 | C12 | N2 | C13 | 178.6° | 180.0° |
| C12 | C22 | C21 | N4 | 0.3° | 0.0° |
| C22 | C12 | N2 | C13 | 1.0° | 0.0° |
| C12 | C22 | C21 | H18 | 179.7° | 179.9° |
| C21 | C22 | C12 | N2 | 0.9° | 0.1° |
| C22 | C21 | N4 | H18 | 180.0° | 179.9° |
| C22 | C21 | N4 | C13 | 0.2° | 0.1° |
| C6 | C11 | C10 | H9 | 180.0° | 180.0° |
| C11 | C6 | C7 | C8 | 4.6° | 0.0° |
| C6 | C11 | C10 | C9 | 2.6° | 0.0° |
| C11 | C6 | C7 | H5 | 175.4° | 180.0° |
| C6 | C11 | C10 | H8 | 177.4° | 180.0° |
| C7 | C6 | C11 | C10 | 4.5° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 2.9° | 0.0° |
| C7 | C6 | C11 | H9 | 175.5° | 180.0° |
| C6 | C7 | C8 | H6 | 177.1° | 180.0° |
| C12 | N2 | C13 | N4 | 0.4° | 0.1° |
| C12 | N2 | C13 | N3 | 179.3° | 180.0° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.9° | 0.0° |
| C11 | C10 | C9 | H7 | 179.1° | 180.0° |
| C7 | C8 | C9 | C10 | 1.0° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | H7 | 178.9° | 180.0° |
| C21 | N4 | C13 | N2 | 0.2° | 0.2° |
| C21 | N4 | C13 | N3 | 178.7° | 179.9° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H9 | 177.4° | 180.0° |
| C10 | C9 | C8 | H6 | 179.0° | 180.0° |
| C9 | C8 | C7 | H5 | 177.1° | 180.0° |
| C8 | C9 | C10 | H8 | 179.1° | 180.0° |
| N2 | C13 | N4 | N3 | 178.8° | 179.9° |
| N2 | C13 | N3 | C14 | 6.2° | 173.7° |
| N2 | C13 | N3 | H10 | 173.8° | 6.4° |
| N4 | C13 | N3 | C14 | 172.7° | 6.4° |
| N4 | C13 | N3 | H10 | 7.3° | 173.6° |
| C13 | N4 | C21 | H18 | 179.8° | 180.0° |
| C13 | N3 | C14 | H10 | 180.0° | 180.0° |
| C13 | N3 | C14 | C15 | 12.5° | 31.9° |
| C13 | N3 | C14 | C19 | 167.1° | 147.8° |
| N3 | C14 | C15 | C19 | 179.6° | 179.7° |
| N3 | C14 | C15 | C16 | 179.2° | 179.7° |
| N3 | C14 | C19 | O2 | 1.1° | 0.0° |
| N3 | C14 | C19 | C18 | 178.1° | 179.8° |
| N3 | C14 | C15 | H11 | 0.8° | 0.3° |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C19 | O2 | 179.3° | 179.7° |
| C15 | C14 | C19 | C18 | 2.3° | 0.1° |
| C15 | C14 | N3 | H10 | 167.5° | 148.2° |
| C14 | C15 | C16 | H12 | 179.7° | 180.0° |
| C16 | C15 | C14 | C19 | 1.2° | 0.1° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.0° |
| C15 | C16 | C17 | H13 | 179.4° | 180.0° |
| C14 | C19 | O2 | C18 | 176.9° | 179.8° |
| C14 | C19 | C18 | C17 | 2.6° | 0.1° |
| C14 | C19 | O2 | C20 | 129.8° | 180.0° |
| C19 | C14 | N3 | H10 | 12.9° | 32.1° |
| C19 | C14 | C15 | H11 | 178.8° | 180.0° |
| C14 | C19 | C18 | H14 | 177.4° | 179.9° |
| C16 | C17 | C18 | C19 | 1.7° | 0.1° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | H11 | 179.7° | 180.0° |
| C16 | C17 | C18 | H14 | 178.2° | 179.9° |
| O2 | C19 | C18 | C17 | 179.3° | 179.7° |
| O2 | C19 | C18 | H14 | 0.6° | 0.3° |
| C19 | O2 | C20 | H16 | 180.0° | 60.0° |
| C19 | O2 | C20 | H17 | 60.0° | 180.0° |
| C19 | O2 | C20 | H15 | 60.0° | 60.0° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C18 | C19 | O2 | C20 | 47.1° | 0.2° |
| C19 | C18 | C17 | H13 | 178.3° | 180.0° |
| C18 | C17 | C16 | H12 | 179.4° | 180.0° |
| O2 | C20 | H16 | H17 | 120.0° | 120.0° |
| O2 | C20 | H16 | H15 | 120.0° | 120.0° |
| O2 | C20 | H17 | H15 | 120.0° | 120.0° |
| H9 | C11 | C10 | H8 | 2.6° | 0.0° |
| H5 | C7 | C8 | H6 | 2.9° | 0.1° |
| H6 | C8 | C9 | H7 | 1.0° | 0.0° |
| H7 | C9 | C10 | H8 | 0.9° | 0.0° |
| H1 | C1 | H2 | H19 | 120.0° | 120.0° |
| H1 | C1 | C2 | H3 | 57.8° | 60.0° |
| H1 | C1 | C2 | H20 | 57.7° | 180.0° |
| H2 | C1 | C2 | H3 | 62.2° | 59.9° |
| H2 | C1 | C2 | H20 | 177.7° | 60.0° |
| H3 | C2 | C1 | H19 | 177.8° | 179.9° |
| H11 | C15 | C16 | H12 | 0.3° | 0.0° |
| H12 | C16 | C17 | H13 | 0.6° | 0.0° |
| H13 | C17 | C18 | H14 | 1.8° | 0.0° |
| H16 | C20 | H17 | H15 | 120.0° | 119.9° |
| H19 | C1 | C2 | H20 | 62.3° | 60.0° |
