71T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.48Å | |
| C8 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | N | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C18 | sing | 1.52Å | 1.50Å | |
| C10 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.45Å | |
| C11 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | S | sing | 1.82Å | 1.75Å | |
| C19 | N1 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | S | sing | 1.76Å | 1.71Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C4 | sing | 1.40Å | 1.43Å | |
| N | C20 | sing | 1.47Å | 1.47Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| O1 | S | doub | 1.42Å | 1.44Å | |
| O2 | S | doub | 1.42Å | 1.44Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| O3 | C7 | doub | 1.22Å | 1.22Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C21 | C22 | 120.8° | 120.0° |
| C21 | C4 | N | 120.8° | 120.0° |
| C21 | C4 | C3 | 118.3° | 120.0° |
| C4 | C21 | H20 | 119.6° | 120.0° |
| C21 | C22 | C1 | 120.0° | 120.0° |
| C22 | C21 | H20 | 119.6° | 120.0° |
| C21 | C22 | H21 | 120.0° | 120.0° |
| S1 | C8 | C7 | 119.3° | 125.2° |
| S1 | C8 | C9 | 111.8° | 109.6° |
| C8 | S1 | C11 | 91.5° | 91.3° |
| C7 | C8 | C9 | 128.9° | 125.2° |
| C8 | C7 | N1 | 121.8° | 120.0° |
| C8 | C7 | O3 | 116.6° | 120.0° |
| C8 | C9 | C10 | 113.2° | 115.4° |
| C8 | C9 | H9 | 123.4° | 122.3° |
| C5 | C6 | N1 | 109.8° | 108.5° |
| C6 | C5 | N | 110.1° | 109.4° |
| C5 | C6 | H7 | 109.4° | 109.6° |
| C5 | C6 | H8 | 109.4° | 109.7° |
| C6 | C5 | H6 | 109.3° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C6 | N1 | C19 | 110.6° | 118.2° |
| C6 | N1 | C7 | 127.9° | 120.9° |
| N1 | C6 | H7 | 109.4° | 109.6° |
| N1 | C6 | H8 | 109.4° | 109.6° |
| C5 | N | C4 | 117.2° | 111.0° |
| C5 | N | C20 | 112.6° | 111.2° |
| N | C5 | H6 | 109.3° | 109.5° |
| N | C5 | H5 | 109.3° | 109.5° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C2 | C1 | O | 125.4° | 120.0° |
| C2 | C1 | C22 | 120.0° | 120.1° |
| C1 | C2 | H3 | 120.1° | 120.0° |
| C2 | C3 | C4 | 121.1° | 120.0° |
| C3 | C2 | H3 | 120.1° | 120.0° |
| C2 | C3 | H4 | 119.5° | 120.0° |
| C11 | C10 | C18 | 120.5° | 123.0° |
| C11 | C10 | C9 | 112.2° | 113.7° |
| C10 | C11 | C12 | 122.9° | 125.3° |
| C10 | C11 | S1 | 111.3° | 109.9° |
| C18 | C10 | C9 | 127.2° | 123.3° |
| C10 | C18 | S | 112.2° | 108.5° |
| C10 | C18 | H15 | 108.8° | 109.6° |
| C10 | C18 | H14 | 108.8° | 109.6° |
| C10 | C9 | H9 | 123.4° | 122.3° |
| C12 | C11 | S1 | 125.8° | 124.8° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C11 | C12 | C17 | 121.0° | 120.2° |
| C13 | C12 | C17 | 118.2° | 119.8° |
| C12 | C13 | C14 | 120.6° | 119.8° |
| C12 | C13 | H10 | 119.7° | 120.2° |
| C12 | C17 | C16 | 121.2° | 119.9° |
| C12 | C17 | S | 120.0° | 119.9° |
| C13 | C14 | C15 | 120.3° | 120.2° |
| C14 | C13 | H10 | 119.7° | 120.1° |
| C13 | C14 | H11 | 119.8° | 119.9° |
| C18 | S | C17 | 101.1° | 104.1° |
| C18 | S | O1 | 110.0° | 110.6° |
| C18 | S | O2 | 106.0° | 110.5° |
| S | C18 | H15 | 108.8° | 109.6° |
| S | C18 | H14 | 108.8° | 109.6° |
| N1 | C19 | C20 | 110.3° | 108.5° |
| C19 | N1 | C7 | 121.5° | 120.9° |
| N1 | C19 | H16 | 109.3° | 109.7° |
| N1 | C19 | H17 | 109.3° | 109.6° |
| C19 | C20 | N | 112.1° | 109.3° |
| C20 | C19 | H16 | 109.3° | 109.7° |
| C20 | C19 | H17 | 109.3° | 109.6° |
| C19 | C20 | H18 | 108.8° | 109.4° |
| C19 | C20 | H19 | 108.8° | 109.5° |
| C16 | C17 | S | 118.7° | 120.1° |
| C17 | C16 | C15 | 119.4° | 120.0° |
| C17 | C16 | H13 | 120.3° | 120.0° |
| C17 | S | O1 | 109.9° | 104.3° |
| C17 | S | O2 | 110.5° | 104.3° |
| C14 | C15 | C16 | 120.3° | 120.3° |
| C14 | C15 | H12 | 119.9° | 119.9° |
| C15 | C14 | H11 | 119.8° | 119.9° |
| C16 | C15 | H12 | 119.9° | 119.9° |
| C15 | C16 | H13 | 120.3° | 120.0° |
| C4 | N | C20 | 117.3° | 111.0° |
| N | C4 | C3 | 120.9° | 120.0° |
| N | C20 | H18 | 108.8° | 109.5° |
| N | C20 | H19 | 108.8° | 109.5° |
| C | O | C1 | 118.1° | 117.0° |
| O | C | H | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H2 | 109.4° | 109.5° |
| O | C1 | C22 | 114.6° | 120.0° |
| C1 | C22 | H21 | 120.0° | 120.0° |
| N1 | C7 | O3 | 121.6° | 120.0° |
| O1 | S | O2 | 118.1° | 121.1° |
| C4 | C3 | H4 | 119.4° | 120.0° |
| H7 | C6 | H8 | 109.5° | 109.8° |
| H6 | C5 | H5 | 109.5° | 109.5° |
| H15 | C18 | H14 | 109.5° | 109.8° |
| H16 | C19 | H17 | 109.5° | 109.8° |
| H | C | H1 | 109.4° | 109.5° |
| H | C | H2 | 109.4° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C21 | C22 | H20 | 180.0° | 179.8° |
| C21 | C4 | N | C5 | 50.3° | 180.0° |
| C21 | C4 | C3 | C2 | 0.5° | 0.0° |
| C21 | C4 | N | C3 | 178.9° | 179.9° |
| C21 | C4 | N | C20 | 170.9° | 55.8° |
| C4 | C21 | C22 | C1 | 0.1° | 0.0° |
| C21 | C4 | C3 | H4 | 179.4° | 179.9° |
| C4 | C21 | C22 | H21 | 179.9° | 180.0° |
| C21 | C22 | C1 | C2 | 1.0° | 0.0° |
| C22 | C21 | C4 | N | 178.1° | 180.0° |
| C21 | C22 | C1 | O | 178.8° | 179.9° |
| C21 | C22 | C1 | H21 | 180.0° | 180.0° |
| C22 | C21 | C4 | C3 | 0.8° | 0.0° |
| S1 | C8 | C7 | C9 | 177.6° | 179.7° |
| C8 | S1 | C11 | C10 | 0.4° | 0.1° |
| S1 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | S1 | C11 | C12 | 177.8° | 179.7° |
| S1 | C8 | C7 | N1 | 135.2° | 43.7° |
| S1 | C8 | C7 | O3 | 42.0° | 136.3° |
| S1 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C7 | N1 | C6 | 4.3° | 3.5° |
| C7 | C8 | C9 | C10 | 177.7° | 179.8° |
| C7 | C8 | S1 | C11 | 178.2° | 179.7° |
| C8 | C7 | N1 | C19 | 179.6° | 176.5° |
| C8 | C7 | N1 | O3 | 177.1° | 180.0° |
| C7 | C8 | C9 | H9 | 2.3° | 0.2° |
| C8 | C9 | C10 | C11 | 0.4° | 0.1° |
| C8 | C9 | C10 | C18 | 177.9° | 179.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C9 | C8 | S1 | C11 | 0.2° | 0.0° |
| C9 | C8 | C7 | N1 | 47.1° | 136.6° |
| C9 | C8 | C7 | O3 | 135.6° | 43.4° |
| C5 | C6 | N1 | H7 | 120.0° | 119.7° |
| C5 | C6 | N1 | H8 | 120.0° | 119.7° |
| C6 | C5 | N | H6 | 120.1° | 119.9° |
| C6 | C5 | N | H5 | 120.1° | 120.0° |
| C5 | C6 | N1 | C19 | 61.5° | 51.2° |
| C6 | C5 | N | C4 | 164.8° | 172.8° |
| C6 | C5 | N | C20 | 54.7° | 63.1° |
| C5 | C6 | N1 | C7 | 122.0° | 128.8° |
| C5 | C6 | H7 | H8 | 119.8° | 120.5° |
| C6 | C5 | H6 | H5 | 119.7° | 120.1° |
| N1 | C6 | C5 | N | 59.2° | 53.8° |
| C6 | N1 | C19 | C7 | 176.8° | 180.0° |
| C6 | N1 | C19 | C20 | 57.4° | 51.2° |
| C6 | N1 | C7 | O3 | 172.8° | 176.5° |
| N1 | C6 | H7 | H8 | 119.9° | 120.5° |
| N1 | C6 | C5 | H6 | 60.8° | 66.1° |
| N1 | C6 | C5 | H5 | 179.3° | 173.8° |
| C6 | N1 | C19 | H16 | 62.8° | 68.5° |
| C6 | N1 | C19 | H17 | 177.5° | 170.9° |
| C5 | N | C20 | C19 | 51.5° | 63.2° |
| C5 | N | C4 | C20 | 138.7° | 124.2° |
| C5 | N | C4 | C3 | 128.6° | 0.1° |
| N | C5 | C6 | H7 | 60.8° | 65.9° |
| N | C5 | C6 | H8 | 179.3° | 173.5° |
| N | C5 | H6 | H5 | 119.7° | 120.0° |
| C5 | N | C20 | H18 | 171.9° | 177.0° |
| C5 | N | C20 | H19 | 68.9° | 56.8° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | O | C | 3.2° | 180.0° |
| C2 | C1 | O | C22 | 179.7° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H4 | 179.5° | 180.0° |
| C2 | C1 | C22 | H21 | 179.0° | 180.0° |
| C2 | C3 | C4 | N | 178.4° | 179.9° |
| C3 | C2 | C1 | O | 178.5° | 180.0° |
| C3 | C2 | C1 | C22 | 1.2° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C11 | C10 | C18 | C9 | 178.1° | 179.0° |
| C10 | C11 | C12 | S1 | 178.0° | 179.7° |
| C10 | C11 | C12 | C13 | 156.9° | 162.5° |
| C10 | C11 | C12 | C17 | 21.7° | 19.0° |
| C11 | C10 | C18 | S | 34.9° | 35.3° |
| C11 | C10 | C18 | H15 | 85.5° | 84.4° |
| C11 | C10 | C18 | H14 | 155.3° | 155.0° |
| C11 | C10 | C9 | H9 | 179.6° | 179.9° |
| C18 | C10 | C11 | C12 | 3.8° | 1.3° |
| C18 | C10 | C11 | S1 | 177.9° | 179.0° |
| C10 | C18 | S | H15 | 120.4° | 119.7° |
| C10 | C18 | S | H14 | 120.4° | 119.7° |
| C10 | C18 | S | C17 | 50.0° | 45.9° |
| C10 | C18 | S | O1 | 166.1° | 157.4° |
| C10 | C18 | S | O2 | 65.2° | 65.7° |
| C10 | C18 | H15 | H14 | 118.8° | 120.5° |
| C18 | C10 | C9 | H9 | 2.1° | 1.0° |
| C9 | C10 | C11 | C12 | 177.8° | 179.6° |
| C9 | C10 | C11 | S1 | 0.5° | 0.1° |
| C9 | C10 | C18 | S | 143.3° | 145.7° |
| C9 | C10 | C18 | H15 | 96.4° | 94.6° |
| C9 | C10 | C18 | H14 | 22.9° | 26.0° |
| C11 | C12 | C13 | C17 | 178.6° | 178.5° |
| C11 | C12 | C13 | C14 | 178.5° | 179.4° |
| C11 | C12 | C17 | C16 | 178.3° | 178.9° |
| C11 | C12 | C17 | S | 4.2° | 1.9° |
| C11 | C12 | C13 | H10 | 1.6° | 0.6° |
| S1 | C11 | C12 | C13 | 21.1° | 17.8° |
| S1 | C11 | C12 | C17 | 160.3° | 160.7° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 0.3° | 2.6° |
| C13 | C12 | C17 | S | 177.2° | 176.6° |
| C12 | C13 | C14 | C15 | 0.2° | 0.5° |
| C12 | C13 | C14 | H11 | 179.8° | 179.6° |
| C17 | C12 | C13 | C14 | 0.2° | 2.1° |
| C12 | C17 | S | C18 | 36.7° | 32.3° |
| C12 | C17 | C16 | S | 177.5° | 179.2° |
| C12 | C17 | C16 | C15 | 0.4° | 1.5° |
| C12 | C17 | S | O1 | 152.8° | 148.3° |
| C12 | C17 | S | O2 | 75.2° | 83.6° |
| C17 | C12 | C13 | H10 | 179.8° | 177.9° |
| C12 | C17 | C16 | H13 | 179.5° | 178.6° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.6° |
| C13 | C14 | C15 | H12 | 179.6° | 179.3° |
| C18 | S | C17 | C16 | 145.8° | 148.5° |
| C18 | S | C17 | O1 | 116.2° | 116.0° |
| C18 | S | C17 | O2 | 111.8° | 116.0° |
| C18 | S | O1 | O2 | 121.7° | 131.7° |
| S | C18 | H15 | H14 | 118.8° | 120.4° |
| N1 | C19 | C20 | H16 | 120.1° | 119.8° |
| N1 | C19 | C20 | H17 | 120.1° | 119.7° |
| N1 | C19 | C20 | N | 52.1° | 53.9° |
| C19 | N1 | C7 | O3 | 3.3° | 3.5° |
| C19 | N1 | C6 | H7 | 58.5° | 68.5° |
| C19 | N1 | C6 | H8 | 178.4° | 170.9° |
| N1 | C19 | H16 | H17 | 119.6° | 120.5° |
| N1 | C19 | C20 | H18 | 172.5° | 173.8° |
| N1 | C19 | C20 | H19 | 68.3° | 66.1° |
| C19 | C20 | N | C4 | 168.0° | 172.7° |
| C19 | C20 | N | H18 | 120.4° | 119.9° |
| C19 | C20 | N | H19 | 120.4° | 120.0° |
| C20 | C19 | N1 | C7 | 125.9° | 128.8° |
| C20 | C19 | H16 | H17 | 119.6° | 120.5° |
| C19 | C20 | H18 | H19 | 118.8° | 120.1° |
| C17 | C16 | C15 | C14 | 0.5° | 0.1° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C16 | C17 | S | O1 | 29.6° | 32.5° |
| C16 | C17 | S | O2 | 102.4° | 95.5° |
| C17 | C16 | C15 | H12 | 179.5° | 179.8° |
| S | C17 | C16 | C15 | 177.1° | 177.7° |
| C17 | S | O1 | O2 | 127.9° | 116.9° |
| C17 | S | C18 | H15 | 70.3° | 73.9° |
| C17 | S | C18 | H14 | 170.5° | 165.6° |
| S | C17 | C16 | H13 | 2.9° | 2.2° |
| C14 | C15 | C16 | H12 | 180.0° | 179.9° |
| C15 | C14 | C13 | H10 | 179.8° | 179.5° |
| C14 | C15 | C16 | H13 | 179.5° | 179.8° |
| C16 | C15 | C14 | H11 | 179.7° | 179.3° |
| N | C4 | C21 | H20 | 1.8° | 0.1° |
| C4 | N | C5 | H6 | 75.2° | 67.3° |
| C4 | N | C5 | H5 | 44.7° | 52.8° |
| N | C4 | C3 | H4 | 1.6° | 0.0° |
| C4 | N | C20 | H18 | 47.6° | 52.9° |
| C4 | N | C20 | H19 | 71.6° | 67.3° |
| C20 | N | C4 | C3 | 10.1° | 124.3° |
| C20 | N | C5 | H6 | 65.4° | 56.8° |
| C20 | N | C5 | H5 | 174.8° | 176.9° |
| N | C20 | C19 | H16 | 68.0° | 65.9° |
| N | C20 | C19 | H17 | 172.2° | 173.6° |
| N | C20 | H18 | H19 | 118.8° | 120.1° |
| C | O | C1 | C22 | 177.1° | 0.1° |
| O | C | H | H1 | 120.0° | 120.0° |
| O | C | H | H2 | 120.0° | 120.0° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C1 | C2 | H3 | 1.5° | 0.1° |
| C1 | O | C | H | 180.0° | 59.9° |
| C1 | O | C | H1 | 60.0° | 180.0° |
| C1 | O | C | H2 | 60.0° | 60.1° |
| O | C1 | C22 | H21 | 1.2° | 0.0° |
| C1 | C22 | C21 | H20 | 180.0° | 179.8° |
| C22 | C1 | C2 | H3 | 178.8° | 180.0° |
| C7 | N1 | C6 | H7 | 118.0° | 111.5° |
| C7 | N1 | C6 | H8 | 1.9° | 9.1° |
| C7 | N1 | C19 | H16 | 114.0° | 111.4° |
| C7 | N1 | C19 | H17 | 5.8° | 9.2° |
| O1 | S | C18 | H15 | 45.8° | 37.7° |
| O1 | S | C18 | H14 | 73.5° | 82.9° |
| O2 | S | C18 | H15 | 174.4° | 174.6° |
| O2 | S | C18 | H14 | 55.2° | 54.1° |
| C3 | C4 | C21 | H20 | 179.2° | 179.8° |
| C4 | C3 | C2 | H3 | 179.5° | 180.0° |
| H20 | C21 | C22 | H21 | 0.0° | 0.2° |
| H7 | C6 | C5 | H6 | 179.1° | 174.2° |
| H7 | C6 | C5 | H5 | 59.3° | 54.1° |
| H8 | C6 | C5 | H6 | 59.2° | 53.6° |
| H8 | C6 | C5 | H5 | 60.6° | 66.5° |
| H3 | C2 | C3 | H4 | 0.4° | 0.0° |
| H10 | C13 | C14 | H11 | 0.2° | 0.4° |
| H16 | C19 | C20 | H18 | 52.4° | 54.0° |
| H16 | C19 | C20 | H19 | 171.6° | 174.1° |
| H17 | C19 | C20 | H18 | 67.4° | 66.5° |
| H17 | C19 | C20 | H19 | 51.8° | 53.6° |
| H12 | C15 | C14 | H11 | 0.3° | 0.8° |
| H12 | C15 | C16 | H13 | 0.5° | 0.3° |
| H | C | H1 | H2 | 120.0° | 120.0° |
