49I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.50Å | |
| O2 | C15 | doub | 1.22Å | 1.33Å | |
| C16 | N1 | sing | 1.35Å | 1.33Å | |
| C16 | O3 | doub | 1.22Å | 1.22Å | |
| N1 | C13 | sing | 1.39Å | 1.37Å | |
| C15 | O1 | sing | 1.35Å | 1.21Å | |
| C15 | C14 | sing | 1.46Å | 1.49Å | |
| C13 | C14 | doub | 1.37Å | 1.47Å | Aromatic |
| C13 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C14 | C11 | sing | 1.45Å | 1.52Å | Aromatic |
| S1 | C12 | sing | 1.75Å | 1.72Å | Aromatic |
| C11 | C12 | doub | 1.33Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.51Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C3 | C10 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 120.6° | 120.2° |
| C21 | C20 | C19 | 120.3° | 120.3° |
| C21 | C20 | H11 | 119.9° | 119.9° |
| C20 | C21 | H12 | 119.7° | 119.9° |
| C21 | C22 | C17 | 119.4° | 119.8° |
| C22 | C21 | H12 | 119.7° | 119.9° |
| C21 | C22 | H13 | 120.3° | 120.1° |
| C20 | C19 | C18 | 119.3° | 120.2° |
| C20 | C19 | H10 | 120.3° | 120.0° |
| C19 | C20 | H11 | 119.9° | 119.8° |
| C22 | C17 | C18 | 119.8° | 119.7° |
| C22 | C17 | C16 | 121.3° | 120.2° |
| C17 | C22 | H13 | 120.3° | 120.0° |
| C19 | C18 | C17 | 120.7° | 119.8° |
| C19 | C18 | H9 | 119.6° | 120.1° |
| C18 | C19 | H10 | 120.4° | 119.9° |
| C18 | C17 | C16 | 118.9° | 120.1° |
| C17 | C18 | H9 | 119.7° | 120.0° |
| C17 | C16 | N1 | 119.2° | 120.0° |
| C17 | C16 | O3 | 118.2° | 120.0° |
| O2 | C15 | O1 | 117.2° | 120.0° |
| O2 | C15 | C14 | 118.4° | 120.0° |
| N1 | C16 | O3 | 122.5° | 120.0° |
| C16 | N1 | C13 | 123.5° | 120.0° |
| C16 | N1 | H14 | 118.2° | 120.0° |
| N1 | C13 | C14 | 122.5° | 124.7° |
| N1 | C13 | S1 | 127.9° | 124.7° |
| C13 | N1 | H14 | 118.2° | 120.0° |
| O1 | C15 | C14 | 124.4° | 120.0° |
| C15 | O1 | H8 | 109.5° | 117.0° |
| C15 | C14 | C13 | 117.5° | 123.6° |
| C15 | C14 | C11 | 132.5° | 123.7° |
| C14 | C13 | S1 | 109.6° | 110.7° |
| C13 | C14 | C11 | 110.0° | 112.8° |
| C13 | S1 | C12 | 96.1° | 92.5° |
| C14 | C11 | C12 | 113.1° | 113.2° |
| C14 | C11 | C8 | 137.5° | 123.4° |
| S1 | C12 | C11 | 111.2° | 110.9° |
| S1 | C12 | H15 | 124.4° | 124.5° |
| C12 | C11 | C8 | 109.4° | 123.4° |
| C11 | C12 | H15 | 124.4° | 124.6° |
| C11 | C8 | C7 | 110.2° | 109.7° |
| C11 | C8 | C9 | 109.2° | 109.7° |
| C11 | C8 | H7 | 108.5° | 109.7° |
| C8 | C7 | C2 | 114.5° | 110.6° |
| C7 | C8 | C9 | 112.9° | 108.4° |
| C8 | C7 | H5 | 108.2° | 109.3° |
| C8 | C7 | H6 | 108.2° | 109.3° |
| C7 | C8 | H7 | 108.1° | 109.7° |
| C7 | C2 | C1 | 117.2° | 117.8° |
| C7 | C2 | C3 | 121.5° | 122.6° |
| C2 | C7 | H5 | 108.2° | 109.2° |
| C2 | C7 | H6 | 108.2° | 109.2° |
| C2 | C1 | C6 | 118.9° | 120.6° |
| C1 | C2 | C3 | 121.3° | 119.6° |
| C2 | C1 | H1 | 120.6° | 119.7° |
| C1 | C6 | C5 | 120.8° | 119.8° |
| C6 | C1 | H1 | 120.6° | 119.7° |
| C1 | C6 | H4 | 119.6° | 120.1° |
| C8 | C9 | C10 | 115.8° | 108.4° |
| C9 | C8 | H7 | 107.8° | 109.7° |
| C8 | C9 | H16 | 107.9° | 109.7° |
| C8 | C9 | H17 | 107.8° | 109.7° |
| C2 | C3 | C10 | 122.4° | 122.5° |
| C2 | C3 | C4 | 119.5° | 119.7° |
| C6 | C5 | C4 | 120.0° | 119.8° |
| C6 | C5 | H2 | 120.0° | 120.1° |
| C5 | C6 | H4 | 119.6° | 120.1° |
| C9 | C10 | C3 | 115.7° | 110.6° |
| C10 | C9 | H16 | 107.9° | 109.7° |
| C10 | C9 | H17 | 107.9° | 109.7° |
| C9 | C10 | H18 | 107.9° | 109.2° |
| C9 | C10 | H19 | 107.9° | 109.3° |
| C10 | C3 | C4 | 118.1° | 117.8° |
| C3 | C10 | H18 | 107.9° | 109.3° |
| C3 | C10 | H19 | 107.9° | 109.2° |
| C3 | C4 | C5 | 119.5° | 120.5° |
| C3 | C4 | H3 | 120.3° | 119.7° |
| C4 | C5 | H2 | 120.0° | 120.1° |
| C5 | C4 | H3 | 120.2° | 119.8° |
| H5 | C7 | H6 | 109.4° | 109.3° |
| H16 | C9 | H17 | 109.5° | 109.7° |
| H18 | C10 | H19 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H12 | 180.0° | 179.7° |
| C21 | C20 | C19 | H11 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 0.5° | 0.6° |
| C21 | C20 | C19 | C18 | 0.5° | 0.1° |
| C21 | C20 | C19 | H10 | 179.5° | 179.9° |
| C20 | C21 | C22 | H13 | 179.5° | 180.0° |
| C22 | C21 | C20 | C19 | 0.6° | 0.3° |
| C21 | C22 | C17 | H13 | 180.0° | 179.4° |
| C21 | C22 | C17 | C18 | 0.2° | 0.6° |
| C21 | C22 | C17 | C16 | 179.9° | 179.7° |
| C22 | C21 | C20 | H11 | 179.4° | 179.8° |
| C20 | C19 | C18 | H10 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C20 | C19 | C18 | H9 | 179.8° | 179.9° |
| C19 | C20 | C21 | H12 | 179.4° | 180.0° |
| C22 | C17 | C18 | C19 | 0.1° | 0.3° |
| C22 | C17 | C18 | C16 | 179.9° | 179.6° |
| C22 | C17 | C16 | N1 | 39.5° | 0.3° |
| C22 | C17 | C16 | O3 | 142.5° | 179.7° |
| C22 | C17 | C18 | H9 | 179.9° | 179.8° |
| C17 | C22 | C21 | H12 | 179.5° | 179.7° |
| C19 | C18 | C17 | H9 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 180.0° | 180.0° |
| C18 | C19 | C20 | H11 | 179.5° | 180.0° |
| C18 | C17 | C16 | N1 | 140.4° | 179.9° |
| C18 | C17 | C16 | O3 | 37.6° | 0.0° |
| C17 | C18 | C19 | H10 | 179.8° | 179.9° |
| C18 | C17 | C22 | H13 | 179.7° | 180.0° |
| C17 | C16 | N1 | O3 | 177.9° | 180.0° |
| C17 | C16 | N1 | C13 | 172.3° | 180.0° |
| C16 | C17 | C18 | H9 | 0.0° | 0.1° |
| C16 | C17 | C22 | H13 | 0.1° | 0.4° |
| C17 | C16 | N1 | H14 | 7.7° | 0.0° |
| O2 | C15 | O1 | C14 | 179.5° | 180.0° |
| O2 | C15 | C14 | C13 | 0.8° | 90.0° |
| O2 | C15 | C14 | C11 | 179.5° | 90.0° |
| O2 | C15 | O1 | H8 | 0.0° | 0.0° |
| C16 | N1 | C13 | H14 | 180.0° | 180.0° |
| C16 | N1 | C13 | C14 | 171.0° | 180.0° |
| C16 | N1 | C13 | S1 | 6.7° | 0.4° |
| O3 | C16 | N1 | C13 | 5.7° | 0.1° |
| O3 | C16 | N1 | H14 | 174.4° | 180.0° |
| N1 | C13 | C14 | C15 | 1.2° | 0.0° |
| N1 | C13 | C14 | S1 | 178.1° | 179.7° |
| N1 | C13 | C14 | C11 | 178.6° | 180.0° |
| N1 | C13 | S1 | C12 | 178.4° | 179.9° |
| O1 | C15 | C14 | C13 | 178.7° | 90.1° |
| O1 | C15 | C14 | C11 | 1.0° | 90.0° |
| C15 | C14 | C13 | C11 | 179.8° | 180.0° |
| C15 | C14 | C13 | S1 | 179.3° | 179.7° |
| C15 | C14 | C11 | C12 | 179.5° | 179.9° |
| C15 | C14 | C11 | C8 | 0.9° | 0.0° |
| C14 | C15 | O1 | H8 | 179.5° | 180.0° |
| C14 | C13 | S1 | C12 | 0.5° | 0.4° |
| C13 | C14 | C11 | C12 | 0.2° | 0.0° |
| C13 | C14 | C11 | C8 | 179.4° | 180.0° |
| C14 | C13 | N1 | H14 | 8.9° | 0.0° |
| S1 | C13 | C14 | C11 | 0.5° | 0.3° |
| C13 | S1 | C12 | C11 | 0.3° | 0.3° |
| S1 | C13 | N1 | H14 | 173.3° | 179.7° |
| C13 | S1 | C12 | H15 | 179.7° | 179.9° |
| C14 | C11 | C12 | S1 | 0.1° | 0.2° |
| C14 | C11 | C12 | C8 | 179.7° | 179.9° |
| C14 | C11 | C8 | C7 | 9.0° | 120.0° |
| C14 | C11 | C8 | C9 | 115.6° | 121.1° |
| C14 | C11 | C8 | H7 | 127.1° | 0.5° |
| C14 | C11 | C12 | H15 | 179.9° | 180.0° |
| S1 | C12 | C11 | H15 | 180.0° | 179.7° |
| S1 | C12 | C11 | C8 | 179.8° | 179.7° |
| C12 | C11 | C8 | C7 | 170.6° | 60.0° |
| C12 | C11 | C8 | C9 | 64.8° | 59.0° |
| C12 | C11 | C8 | H7 | 52.5° | 179.5° |
| C11 | C8 | C7 | C9 | 122.4° | 119.7° |
| C11 | C8 | C7 | H7 | 118.4° | 120.5° |
| C11 | C8 | C7 | C2 | 168.2° | 170.8° |
| C11 | C8 | C9 | H7 | 117.7° | 120.5° |
| C11 | C8 | C9 | C10 | 168.1° | 170.4° |
| C11 | C8 | C7 | H5 | 71.0° | 50.5° |
| C11 | C8 | C7 | H6 | 47.5° | 68.9° |
| C8 | C11 | C12 | H15 | 0.2° | 0.0° |
| C11 | C8 | C9 | H16 | 47.1° | 69.9° |
| C11 | C8 | C9 | H17 | 71.0° | 50.7° |
| C8 | C7 | C2 | H5 | 120.8° | 120.3° |
| C8 | C7 | C2 | H6 | 120.8° | 120.3° |
| C8 | C7 | C2 | C1 | 157.9° | 162.6° |
| C7 | C8 | C9 | H7 | 119.3° | 119.8° |
| C8 | C7 | C2 | C3 | 24.8° | 17.8° |
| C7 | C8 | C9 | C10 | 45.1° | 69.9° |
| C8 | C7 | H5 | H6 | 117.7° | 119.5° |
| C7 | C8 | C9 | H16 | 75.8° | 49.8° |
| C7 | C8 | C9 | H17 | 166.0° | 170.4° |
| C7 | C2 | C1 | C3 | 177.4° | 179.6° |
| C7 | C2 | C1 | C6 | 178.7° | 179.4° |
| C2 | C7 | C8 | C9 | 45.8° | 51.1° |
| C7 | C2 | C3 | C10 | 1.2° | 0.8° |
| C7 | C2 | C3 | C4 | 178.6° | 179.2° |
| C7 | C2 | C1 | H1 | 1.2° | 1.0° |
| C2 | C7 | H5 | H6 | 117.7° | 119.4° |
| C2 | C7 | C8 | H7 | 73.4° | 68.7° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C1 | C2 | C3 | C10 | 178.4° | 179.6° |
| C1 | C2 | C3 | C4 | 1.3° | 0.4° |
| C2 | C1 | C6 | H4 | 179.4° | 180.0° |
| C1 | C2 | C7 | H5 | 37.1° | 77.1° |
| C1 | C2 | C7 | H6 | 81.4° | 42.3° |
| C6 | C1 | C2 | C3 | 1.4° | 0.2° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H2 | 179.9° | 179.8° |
| C8 | C9 | C10 | H16 | 120.9° | 119.8° |
| C8 | C9 | C10 | H17 | 120.9° | 119.7° |
| C8 | C9 | C10 | C3 | 22.2° | 51.2° |
| C9 | C8 | C7 | H5 | 166.5° | 69.2° |
| C9 | C8 | C7 | H6 | 74.9° | 171.3° |
| C8 | C9 | H16 | H17 | 117.1° | 120.5° |
| C8 | C9 | C10 | H18 | 143.1° | 69.1° |
| C8 | C9 | C10 | H19 | 98.7° | 171.4° |
| C2 | C3 | C10 | C9 | 0.1° | 17.9° |
| C2 | C3 | C10 | C4 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.2° |
| C3 | C2 | C1 | H1 | 178.6° | 179.4° |
| C2 | C3 | C4 | H3 | 179.5° | 179.8° |
| C3 | C2 | C7 | H5 | 145.5° | 102.5° |
| C3 | C2 | C7 | H6 | 96.0° | 138.1° |
| C2 | C3 | C10 | H18 | 120.8° | 102.4° |
| C2 | C3 | C10 | H19 | 121.0° | 138.2° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | H1 | 179.4° | 179.7° |
| C6 | C5 | C4 | H3 | 179.8° | 179.9° |
| C9 | C10 | C3 | H18 | 120.9° | 120.3° |
| C9 | C10 | C3 | H19 | 120.9° | 120.3° |
| C9 | C10 | C3 | C4 | 179.9° | 162.2° |
| C10 | C9 | C8 | H7 | 74.2° | 49.8° |
| C10 | C9 | H16 | H17 | 117.1° | 120.5° |
| C9 | C10 | H18 | H19 | 117.2° | 119.5° |
| C10 | C3 | C4 | C5 | 179.2° | 179.7° |
| C10 | C3 | C4 | H3 | 0.8° | 0.3° |
| C3 | C10 | C9 | H16 | 98.7° | 68.6° |
| C3 | C10 | C9 | H17 | 143.1° | 170.9° |
| C3 | C10 | H18 | H19 | 117.1° | 119.4° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 179.8° | 179.9° |
| C4 | C3 | C10 | H18 | 58.9° | 77.6° |
| C4 | C3 | C10 | H19 | 59.2° | 41.9° |
| C4 | C5 | C6 | H4 | 179.8° | 179.9° |
| H1 | C1 | C6 | H4 | 0.6° | 0.4° |
| H2 | C5 | C4 | H3 | 0.2° | 0.1° |
| H2 | C5 | C6 | H4 | 0.1° | 0.1° |
| H5 | C7 | C8 | H7 | 47.4° | 171.0° |
| H6 | C7 | C8 | H7 | 165.9° | 51.6° |
| H7 | C8 | C9 | H16 | 164.8° | 169.6° |
| H7 | C8 | C9 | H17 | 46.7° | 69.9° |
| H9 | C18 | C19 | H10 | 0.2° | 0.0° |
| H10 | C19 | C20 | H11 | 0.5° | 0.0° |
| H11 | C20 | C21 | H12 | 0.6° | 0.1° |
| H12 | C21 | C22 | H13 | 0.5° | 0.3° |
| H16 | C9 | C10 | H18 | 22.2° | 171.1° |
| H16 | C9 | C10 | H19 | 140.4° | 51.6° |
| H17 | C9 | C10 | H18 | 96.0° | 50.6° |
| H17 | C9 | C10 | H19 | 22.2° | 68.9° |
