A1I7R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.39Å | |
| O1 | C6 | sing | 1.36Å | 1.39Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | S1 | sing | 1.66Å | 1.62Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | C10 | sing | 1.76Å | 1.77Å | |
| C10 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.37Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| N2 | C18 | sing | 1.34Å | 1.36Å | Aromatic |
| C9 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C18 | doub | 1.41Å | 1.42Å | Aromatic |
| C14 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.1° | 119.9° |
| C1 | C2 | C22 | 121.0° | 119.9° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C3 | C4 | 121.6° | 120.1° |
| C3 | C2 | C22 | 118.0° | 120.1° |
| C2 | C3 | H4 | 119.2° | 120.0° |
| C3 | C4 | C5 | 118.9° | 119.9° |
| C3 | C4 | H5 | 120.5° | 120.0° |
| C4 | C3 | H4 | 119.2° | 120.0° |
| C4 | C5 | O1 | 119.5° | 120.0° |
| C4 | C5 | C21 | 121.0° | 119.9° |
| C5 | C4 | H5 | 120.6° | 120.1° |
| C5 | O1 | C6 | 121.8° | 118.0° |
| O1 | C5 | C21 | 119.4° | 120.0° |
| O1 | C6 | C7 | 117.7° | 120.0° |
| O1 | C6 | C20 | 121.3° | 120.0° |
| C6 | C7 | C8 | 119.5° | 120.0° |
| C7 | C6 | C20 | 121.0° | 120.1° |
| C6 | C7 | H6 | 120.2° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.0° |
| C8 | C7 | H6 | 120.2° | 120.0° |
| C7 | C8 | H7 | 120.0° | 120.0° |
| C8 | C9 | N1 | 118.5° | 120.0° |
| C8 | C9 | C19 | 120.1° | 120.0° |
| C9 | C8 | H7 | 120.0° | 120.0° |
| C9 | N1 | S1 | 119.4° | 120.0° |
| N1 | C9 | C19 | 121.4° | 120.0° |
| C9 | N1 | H8 | 106.9° | 120.0° |
| N1 | S1 | O2 | 108.0° | 106.4° |
| N1 | S1 | O3 | 108.1° | 106.4° |
| N1 | S1 | C10 | 106.3° | 107.2° |
| S1 | N1 | H8 | 107.0° | 119.9° |
| O2 | S1 | O3 | 117.9° | 123.2° |
| O2 | S1 | C10 | 107.6° | 106.4° |
| O3 | S1 | C10 | 108.3° | 106.4° |
| S1 | C10 | C11 | 117.5° | 120.1° |
| S1 | C10 | C18 | 121.6° | 120.1° |
| C10 | C11 | C12 | 120.3° | 121.1° |
| C11 | C10 | C18 | 120.9° | 119.7° |
| C10 | C11 | H9 | 119.8° | 119.5° |
| C11 | C12 | C13 | 120.5° | 120.9° |
| C12 | C11 | H9 | 119.8° | 119.4° |
| C11 | C12 | H10 | 119.8° | 119.6° |
| C12 | C13 | C14 | 120.6° | 119.6° |
| C12 | C13 | H11 | 119.7° | 120.2° |
| C13 | C12 | H10 | 119.7° | 119.5° |
| C13 | C14 | C15 | 122.1° | 121.4° |
| C13 | C14 | C18 | 119.8° | 119.6° |
| C14 | C13 | H11 | 119.7° | 120.2° |
| C14 | C15 | C16 | 119.0° | 118.2° |
| C15 | C14 | C18 | 118.1° | 119.0° |
| C14 | C15 | H12 | 120.5° | 120.9° |
| C15 | C16 | C17 | 119.0° | 119.9° |
| C16 | C15 | H12 | 120.5° | 120.9° |
| C15 | C16 | H13 | 120.5° | 120.0° |
| C16 | C17 | N2 | 124.4° | 121.7° |
| C16 | C17 | H14 | 117.8° | 119.1° |
| C17 | C16 | H13 | 120.5° | 120.1° |
| C17 | N2 | C18 | 117.3° | 121.4° |
| N2 | C17 | H14 | 117.8° | 119.1° |
| N2 | C18 | C10 | 120.1° | 121.1° |
| N2 | C18 | C14 | 122.1° | 119.8° |
| C9 | C19 | C20 | 120.2° | 120.0° |
| C9 | C19 | H15 | 119.9° | 120.0° |
| C19 | C20 | C6 | 119.2° | 120.0° |
| C19 | C20 | H16 | 120.4° | 120.0° |
| C20 | C19 | H15 | 119.9° | 120.0° |
| C5 | C21 | C22 | 119.0° | 119.9° |
| C5 | C21 | H17 | 120.5° | 120.1° |
| C21 | C22 | C2 | 121.5° | 120.0° |
| C22 | C21 | H17 | 120.5° | 120.0° |
| C21 | C22 | H18 | 119.2° | 120.0° |
| C2 | C22 | H18 | 119.3° | 119.9° |
| C6 | C20 | H16 | 120.4° | 120.0° |
| C10 | C18 | C14 | 117.8° | 119.1° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C22 | 179.3° | 179.4° |
| C1 | C2 | C3 | C4 | 179.2° | 180.0° |
| C1 | C2 | C22 | C21 | 179.5° | 179.7° |
| C1 | C2 | C22 | H18 | 0.5° | 0.3° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.8° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.5° | 0.6° |
| C3 | C2 | C22 | C21 | 0.1° | 0.3° |
| C2 | C3 | C4 | H5 | 178.6° | 179.7° |
| C3 | C2 | C22 | H18 | 179.9° | 179.8° |
| C3 | C2 | C1 | H3 | 90.3° | 90.0° |
| C3 | C2 | C1 | H1 | 149.7° | 150.0° |
| C3 | C2 | C1 | H2 | 29.7° | 30.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | O1 | 178.9° | 179.8° |
| C3 | C4 | C5 | C21 | 0.2° | 0.3° |
| C4 | C3 | C2 | C22 | 1.4° | 0.6° |
| C4 | C5 | O1 | C21 | 179.1° | 180.0° |
| C4 | C5 | O1 | C6 | 102.7° | 174.0° |
| C4 | C5 | C21 | C22 | 1.1° | 0.0° |
| C4 | C5 | C21 | H17 | 178.9° | 180.0° |
| C5 | C4 | C3 | H4 | 178.5° | 179.5° |
| C5 | O1 | C6 | C7 | 170.8° | 69.0° |
| O1 | C5 | C21 | C22 | 179.8° | 180.0° |
| C5 | O1 | C6 | C20 | 9.4° | 111.3° |
| O1 | C5 | C4 | H5 | 1.1° | 0.0° |
| O1 | C5 | C21 | H17 | 0.1° | 0.0° |
| O1 | C6 | C7 | C20 | 179.8° | 179.7° |
| O1 | C6 | C7 | C8 | 179.7° | 179.7° |
| O1 | C6 | C20 | C19 | 179.7° | 179.7° |
| C6 | O1 | C5 | C21 | 78.3° | 5.9° |
| O1 | C6 | C7 | H6 | 0.3° | 0.2° |
| O1 | C6 | C20 | H16 | 0.3° | 0.3° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.0° |
| C7 | C6 | C20 | C19 | 0.6° | 0.0° |
| C6 | C7 | C8 | H7 | 179.3° | 180.0° |
| C7 | C6 | C20 | H16 | 179.5° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | N1 | 178.7° | 180.0° |
| C7 | C8 | C9 | C19 | 1.7° | 0.0° |
| C8 | C7 | C6 | C20 | 0.5° | 0.0° |
| C8 | C9 | N1 | C19 | 177.0° | 180.0° |
| C8 | C9 | N1 | S1 | 76.8° | 135.4° |
| C8 | C9 | C19 | C20 | 1.7° | 0.0° |
| C8 | C9 | N1 | H8 | 44.6° | 44.9° |
| C9 | C8 | C7 | H6 | 179.4° | 180.0° |
| C8 | C9 | C19 | H15 | 178.3° | 180.0° |
| C9 | N1 | S1 | H8 | 121.4° | 179.7° |
| C9 | N1 | S1 | O2 | 55.4° | 50.8° |
| C9 | N1 | S1 | O3 | 175.9° | 176.3° |
| C9 | N1 | S1 | C10 | 59.8° | 62.7° |
| N1 | C9 | C19 | C20 | 178.6° | 180.0° |
| N1 | C9 | C8 | H7 | 1.2° | 0.0° |
| N1 | C9 | C19 | H15 | 1.4° | 0.0° |
| N1 | S1 | O2 | O3 | 122.9° | 123.0° |
| N1 | S1 | O2 | C10 | 114.3° | 114.1° |
| N1 | S1 | O3 | C10 | 114.7° | 114.1° |
| N1 | S1 | C10 | C11 | 133.0° | 114.4° |
| S1 | N1 | C9 | C19 | 100.2° | 44.6° |
| N1 | S1 | C10 | C18 | 46.8° | 65.8° |
| O2 | S1 | O3 | C10 | 122.5° | 122.9° |
| O2 | S1 | C10 | C11 | 17.5° | 0.9° |
| O2 | S1 | C10 | C18 | 162.2° | 179.3° |
| O2 | S1 | N1 | H8 | 66.0° | 129.0° |
| O3 | S1 | C10 | C11 | 111.0° | 132.0° |
| O3 | S1 | C10 | C18 | 69.2° | 47.8° |
| O3 | S1 | N1 | H8 | 62.7° | 4.0° |
| S1 | C10 | C11 | C18 | 179.8° | 179.8° |
| S1 | C10 | C11 | C12 | 179.1° | 179.8° |
| S1 | C10 | C18 | N2 | 0.8° | 0.2° |
| S1 | C10 | C18 | C14 | 179.2° | 179.7° |
| C10 | S1 | N1 | H8 | 178.8° | 117.5° |
| S1 | C10 | C11 | H9 | 0.9° | 0.3° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C11 | C10 | C18 | N2 | 178.9° | 180.0° |
| C11 | C10 | C18 | C14 | 1.1° | 0.1° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.2° | 0.1° |
| C12 | C11 | C10 | C18 | 1.1° | 0.0° |
| C11 | C12 | C13 | H11 | 178.8° | 180.0° |
| C12 | C13 | C14 | H11 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 179.0° | 180.0° |
| C12 | C13 | C14 | C18 | 1.2° | 0.0° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C18 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 178.9° | 179.9° |
| C13 | C14 | C18 | N2 | 179.9° | 180.0° |
| C13 | C14 | C18 | C10 | 0.1° | 0.1° |
| C13 | C14 | C15 | H12 | 1.1° | 0.1° |
| C14 | C13 | C12 | H10 | 178.8° | 180.0° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.0° | 0.1° |
| C15 | C14 | C18 | N2 | 0.1° | 0.1° |
| C15 | C14 | C18 | C10 | 179.9° | 180.0° |
| C15 | C14 | C13 | H11 | 1.1° | 0.0° |
| C14 | C15 | C16 | H13 | 179.0° | 179.9° |
| C15 | C16 | C17 | H13 | 180.0° | 179.8° |
| C15 | C16 | C17 | N2 | 0.4° | 0.1° |
| C16 | C15 | C14 | C18 | 1.2° | 0.1° |
| C15 | C16 | C17 | H14 | 179.6° | 180.0° |
| C16 | C17 | N2 | H14 | 180.0° | 179.9° |
| C16 | C17 | N2 | C18 | 1.6° | 0.1° |
| C17 | C16 | C15 | H12 | 179.0° | 179.9° |
| C17 | N2 | C18 | C10 | 178.7° | 180.0° |
| C17 | N2 | C18 | C14 | 1.3° | 0.0° |
| N2 | C17 | C16 | H13 | 179.6° | 179.9° |
| N2 | C18 | C10 | C14 | 180.0° | 179.9° |
| C18 | N2 | C17 | H14 | 178.4° | 180.0° |
| C9 | C19 | C20 | H15 | 180.0° | 180.0° |
| C9 | C19 | C20 | C6 | 0.6° | 0.0° |
| C19 | C9 | N1 | H8 | 138.4° | 135.2° |
| C19 | C9 | C8 | H7 | 178.2° | 180.0° |
| C9 | C19 | C20 | H16 | 179.4° | 180.0° |
| C19 | C20 | C6 | H16 | 180.0° | 180.0° |
| C5 | C21 | C22 | H17 | 180.0° | 180.0° |
| C5 | C21 | C22 | C2 | 1.1° | 0.0° |
| C21 | C5 | C4 | H5 | 179.9° | 180.0° |
| C5 | C21 | C22 | H18 | 178.9° | 179.9° |
| C21 | C22 | C2 | H18 | 180.0° | 179.9° |
| C2 | C22 | C21 | H17 | 178.9° | 180.0° |
| C22 | C2 | C1 | H3 | 90.4° | 90.6° |
| C22 | C2 | C1 | H1 | 29.7° | 29.5° |
| C22 | C2 | C1 | H2 | 149.6° | 149.5° |
| C22 | C2 | C3 | H4 | 178.6° | 179.4° |
| C20 | C6 | C7 | H6 | 179.5° | 179.9° |
| C6 | C20 | C19 | H15 | 179.5° | 180.0° |
| C18 | C10 | C11 | H9 | 178.9° | 179.9° |
| C18 | C14 | C13 | H11 | 178.8° | 179.9° |
| C18 | C14 | C15 | H12 | 178.8° | 179.9° |
| H5 | C4 | C3 | H4 | 1.4° | 0.3° |
| H6 | C7 | C8 | H7 | 0.7° | 0.1° |
| H11 | C13 | C12 | H10 | 1.2° | 0.1° |
| H12 | C15 | C16 | H13 | 1.0° | 0.1° |
| H14 | C17 | C16 | H13 | 0.4° | 0.2° |
| H16 | C20 | C19 | H15 | 0.6° | 0.0° |
| H17 | C21 | C22 | H18 | 1.1° | 0.0° |
| H3 | C1 | H1 | H2 | 120.0° | 119.9° |
| H9 | C11 | C12 | H10 | 0.0° | 0.1° |
