8TN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C16 | sing | 1.51Å | 1.49Å | |
| C13 | C16 | doub | 1.32Å | 1.33Å | |
| C13 | S33 | sing | 1.77Å | 1.71Å | |
| C16 | N28 | sing | 1.38Å | 1.37Å | |
| S33 | C17 | sing | 1.77Å | 1.72Å | |
| N28 | C17 | sing | 1.36Å | 1.37Å | |
| N28 | C18 | sing | 1.36Å | 1.39Å | |
| C17 | C12 | doub | 1.38Å | 1.33Å | |
| O32 | C18 | doub | 1.22Å | 1.23Å | |
| C18 | C14 | sing | 1.40Å | 1.48Å | |
| C12 | C15 | sing | 1.39Å | 1.45Å | |
| C22 | N31 | sing | 1.47Å | 1.46Å | |
| C14 | C15 | doub | 1.40Å | 1.36Å | |
| C14 | C8 | sing | 1.48Å | 1.46Å | |
| C21 | N31 | sing | 1.47Å | 1.46Å | |
| N31 | C23 | sing | 1.47Å | 1.47Å | |
| C15 | C24 | sing | 1.51Å | 1.50Å | |
| C5 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C23 | C9 | sing | 1.51Å | 1.50Å | |
| C20 | C24 | sing | 1.53Å | 1.52Å | |
| C9 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | N30 | sing | 1.46Å | 1.47Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N30 | C11 | sing | 1.38Å | 1.40Å | |
| C4 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | N27 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| N25 | C1 | trip | 1.14Å | 1.16Å | |
| C1 | C7 | sing | 1.43Å | 1.43Å | |
| N27 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C10 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | N26 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N26 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | N29 | sing | 1.38Å | 1.40Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| N29 | H19 | sing | 0.97Å | 1.00Å | |
| N29 | H20 | sing | 0.97Å | 1.00Å | |
| C4 | H21 | sing | 1.08Å | 1.08Å | |
| C5 | H22 | sing | 1.08Å | 1.08Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| N30 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C16 | C13 | 122.7° | 120.5° |
| C19 | C16 | N28 | 122.1° | 120.4° |
| C16 | C19 | H6 | 109.5° | 109.4° |
| C16 | C19 | H7 | 109.4° | 109.5° |
| C16 | C19 | H8 | 109.5° | 109.5° |
| C16 | C13 | S33 | 113.3° | 105.5° |
| C13 | C16 | N28 | 115.1° | 119.1° |
| C16 | C13 | H4 | 123.4° | 127.2° |
| C13 | S33 | C17 | 88.1° | 94.2° |
| S33 | C13 | H4 | 123.4° | 127.2° |
| C16 | N28 | C17 | 109.0° | 115.1° |
| C16 | N28 | C18 | 127.3° | 126.6° |
| S33 | C17 | N28 | 114.5° | 106.0° |
| S33 | C17 | C12 | 124.5° | 131.6° |
| C17 | N28 | C18 | 123.7° | 118.3° |
| N28 | C17 | C12 | 120.9° | 122.4° |
| N28 | C18 | O32 | 125.6° | 119.4° |
| N28 | C18 | C14 | 115.7° | 121.3° |
| C17 | C12 | C15 | 119.3° | 119.9° |
| C17 | C12 | H3 | 120.3° | 120.1° |
| O32 | C18 | C14 | 118.7° | 119.4° |
| C18 | C14 | C15 | 119.2° | 119.9° |
| C18 | C14 | C8 | 117.3° | 120.0° |
| C12 | C15 | C14 | 121.1° | 118.2° |
| C12 | C15 | C24 | 116.6° | 120.9° |
| C15 | C12 | H3 | 120.4° | 120.0° |
| C22 | N31 | C21 | 106.7° | 111.0° |
| C22 | N31 | C23 | 108.6° | 111.0° |
| N31 | C22 | H15 | 109.5° | 109.5° |
| N31 | C22 | H16 | 109.5° | 109.5° |
| N31 | C22 | H17 | 109.5° | 109.5° |
| C15 | C14 | C8 | 123.5° | 120.0° |
| C14 | C15 | C24 | 122.3° | 120.9° |
| C14 | C8 | C5 | 119.8° | 120.1° |
| C14 | C8 | C3 | 120.3° | 120.1° |
| C21 | N31 | C23 | 110.9° | 111.0° |
| N31 | C21 | H12 | 109.5° | 109.5° |
| N31 | C21 | H13 | 109.5° | 109.4° |
| N31 | C21 | H14 | 109.5° | 109.4° |
| N31 | C23 | C9 | 112.7° | 109.5° |
| N31 | C23 | H24 | 108.6° | 109.5° |
| N31 | C23 | H25 | 108.7° | 109.5° |
| C15 | C24 | C20 | 106.6° | 109.5° |
| C15 | C24 | N30 | 114.5° | 109.5° |
| C15 | C24 | H18 | 109.3° | 109.4° |
| C8 | C5 | C9 | 119.9° | 119.8° |
| C5 | C8 | C3 | 119.9° | 119.7° |
| C8 | C5 | H22 | 120.0° | 120.1° |
| C5 | C9 | C23 | 120.0° | 119.9° |
| C5 | C9 | C4 | 119.9° | 120.2° |
| C9 | C5 | H22 | 120.0° | 120.0° |
| C8 | C3 | C2 | 120.4° | 119.9° |
| C8 | C3 | H2 | 119.8° | 120.0° |
| C23 | C9 | C4 | 120.1° | 119.9° |
| C9 | C23 | H24 | 108.7° | 109.5° |
| C9 | C23 | H25 | 108.7° | 109.5° |
| C20 | C24 | N30 | 107.6° | 109.5° |
| C24 | C20 | H9 | 109.5° | 109.5° |
| C24 | C20 | H10 | 109.5° | 109.5° |
| C24 | C20 | H11 | 109.5° | 109.5° |
| C20 | C24 | H18 | 109.0° | 109.5° |
| C9 | C4 | C2 | 120.4° | 120.2° |
| C9 | C4 | H21 | 119.8° | 119.9° |
| C24 | N30 | C11 | 117.1° | 120.0° |
| N30 | C24 | H18 | 109.7° | 109.5° |
| C24 | N30 | H26 | 107.6° | 120.0° |
| C3 | C2 | C4 | 119.4° | 120.1° |
| C3 | C2 | H1 | 120.3° | 120.0° |
| C2 | C3 | H2 | 119.8° | 120.1° |
| N30 | C11 | N27 | 121.8° | 120.6° |
| N30 | C11 | C7 | 117.7° | 120.6° |
| C11 | N30 | H26 | 107.5° | 120.0° |
| C4 | C2 | H1 | 120.3° | 119.9° |
| C2 | C4 | H21 | 119.8° | 119.9° |
| N27 | C11 | C7 | 120.5° | 118.7° |
| C11 | N27 | C6 | 116.8° | 121.1° |
| C11 | C7 | C1 | 122.4° | 121.0° |
| C11 | C7 | C10 | 118.1° | 117.9° |
| N25 | C1 | C7 | 177.2° | 180.0° |
| C1 | C7 | C10 | 119.5° | 121.0° |
| N27 | C6 | N26 | 126.9° | 122.3° |
| N27 | C6 | H23 | 116.6° | 118.8° |
| C7 | C10 | N26 | 121.9° | 118.8° |
| C7 | C10 | N29 | 120.0° | 120.6° |
| C6 | N26 | C10 | 115.8° | 121.1° |
| N26 | C6 | H23 | 116.6° | 118.8° |
| N26 | C10 | N29 | 118.1° | 120.6° |
| C10 | N29 | H19 | 109.5° | 119.9° |
| C10 | N29 | H20 | 109.5° | 120.0° |
| H6 | C19 | H7 | 109.4° | 109.5° |
| H6 | C19 | H8 | 109.5° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.4° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.4° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H12 | C21 | H14 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H15 | C22 | H17 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.4° | 109.4° |
| H19 | N29 | H20 | 109.5° | 120.1° |
| H24 | C23 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C16 | C13 | N28 | 179.6° | 180.0° |
| C19 | C16 | C13 | S33 | 179.3° | 180.0° |
| C19 | C16 | N28 | C17 | 179.0° | 180.0° |
| C19 | C16 | N28 | C18 | 1.2° | 0.0° |
| C19 | C16 | C13 | H4 | 0.7° | 0.0° |
| C16 | C19 | H6 | H7 | 120.0° | 120.0° |
| C16 | C19 | H6 | H8 | 120.0° | 120.0° |
| C16 | C19 | H7 | H8 | 120.0° | 120.0° |
| C16 | C13 | S33 | H4 | 180.0° | 179.9° |
| C16 | C13 | S33 | C17 | 0.1° | 0.0° |
| C13 | C16 | N28 | C17 | 0.6° | 0.1° |
| C13 | C16 | N28 | C18 | 179.2° | 180.0° |
| C13 | C16 | C19 | H6 | 180.0° | 0.0° |
| C13 | C16 | C19 | H7 | 60.0° | 120.0° |
| C13 | C16 | C19 | H8 | 60.0° | 120.0° |
| S33 | C13 | C16 | N28 | 0.3° | 0.1° |
| C13 | S33 | C17 | N28 | 0.4° | 0.0° |
| C13 | S33 | C17 | C12 | 179.3° | 180.0° |
| C16 | N28 | C17 | S33 | 0.7° | 0.0° |
| C16 | N28 | C17 | C18 | 179.9° | 180.0° |
| C16 | N28 | C17 | C12 | 179.1° | 180.0° |
| C16 | N28 | C18 | O32 | 0.8° | 0.3° |
| C16 | N28 | C18 | C14 | 179.7° | 179.7° |
| N28 | C16 | C13 | H4 | 179.7° | 180.0° |
| N28 | C16 | C19 | H6 | 0.4° | 180.0° |
| N28 | C16 | C19 | H7 | 119.5° | 60.0° |
| N28 | C16 | C19 | H8 | 120.5° | 60.0° |
| S33 | C17 | N28 | C12 | 179.7° | 180.0° |
| S33 | C17 | N28 | C18 | 179.2° | 180.0° |
| S33 | C17 | C12 | C15 | 179.2° | 180.0° |
| S33 | C17 | C12 | H3 | 0.8° | 0.3° |
| C17 | S33 | C13 | H4 | 179.9° | 180.0° |
| C17 | N28 | C18 | O32 | 179.0° | 179.7° |
| C17 | N28 | C18 | C14 | 0.4° | 0.3° |
| N28 | C17 | C12 | C15 | 1.1° | 0.0° |
| N28 | C17 | C12 | H3 | 178.9° | 179.7° |
| C18 | N28 | C17 | C12 | 1.1° | 0.0° |
| N28 | C18 | O32 | C14 | 179.4° | 179.5° |
| N28 | C18 | C14 | C15 | 0.1° | 0.6° |
| N28 | C18 | C14 | C8 | 179.1° | 179.9° |
| C17 | C12 | C15 | H3 | 180.0° | 179.7° |
| C17 | C12 | C15 | C14 | 0.6° | 0.3° |
| C17 | C12 | C15 | C24 | 179.1° | 179.8° |
| O32 | C18 | C14 | C15 | 179.6° | 180.0° |
| O32 | C18 | C14 | C8 | 0.4° | 0.5° |
| C18 | C14 | C15 | C12 | 0.0° | 0.5° |
| C18 | C14 | C15 | C8 | 179.1° | 179.5° |
| C18 | C14 | C15 | C24 | 178.4° | 179.5° |
| C18 | C14 | C8 | C5 | 79.9° | 65.5° |
| C18 | C14 | C8 | C3 | 97.9° | 114.5° |
| C12 | C15 | C14 | C24 | 178.4° | 179.9° |
| C12 | C15 | C14 | C8 | 179.1° | 180.0° |
| C12 | C15 | C24 | C20 | 87.9° | 65.1° |
| C12 | C15 | C24 | N30 | 30.9° | 55.0° |
| C12 | C15 | C24 | H18 | 154.4° | 175.0° |
| C22 | N31 | C21 | C23 | 118.1° | 124.0° |
| C22 | N31 | C23 | C9 | 164.0° | 170.0° |
| C22 | N31 | C21 | H12 | 180.0° | 60.0° |
| C22 | N31 | C21 | H13 | 60.0° | 180.0° |
| C22 | N31 | C21 | H14 | 60.0° | 60.0° |
| N31 | C22 | H15 | H16 | 120.0° | 120.0° |
| N31 | C22 | H15 | H17 | 120.0° | 120.0° |
| N31 | C22 | H16 | H17 | 120.0° | 120.0° |
| C22 | N31 | C23 | H24 | 43.5° | 70.0° |
| C22 | N31 | C23 | H25 | 75.6° | 49.9° |
| C15 | C14 | C8 | C5 | 101.0° | 115.0° |
| C15 | C14 | C8 | C3 | 81.2° | 65.0° |
| C14 | C15 | C24 | C20 | 90.5° | 115.0° |
| C14 | C15 | C24 | N30 | 150.7° | 124.9° |
| C14 | C15 | C12 | H3 | 179.4° | 180.0° |
| C14 | C15 | C24 | H18 | 27.1° | 5.0° |
| C8 | C14 | C15 | C24 | 2.5° | 0.0° |
| C14 | C8 | C5 | C3 | 177.8° | 180.0° |
| C14 | C8 | C5 | C9 | 178.2° | 179.7° |
| C14 | C8 | C3 | C2 | 178.1° | 180.0° |
| C14 | C8 | C3 | H2 | 1.9° | 0.1° |
| C14 | C8 | C5 | H22 | 1.8° | 0.0° |
| C21 | N31 | C23 | C9 | 79.1° | 66.0° |
| N31 | C21 | H12 | H13 | 120.0° | 120.0° |
| N31 | C21 | H12 | H14 | 120.0° | 119.9° |
| N31 | C21 | H13 | H14 | 120.0° | 119.9° |
| C21 | N31 | C22 | H15 | 180.0° | 64.0° |
| C21 | N31 | C22 | H16 | 60.0° | 176.0° |
| C21 | N31 | C22 | H17 | 60.0° | 56.0° |
| C21 | N31 | C23 | H24 | 160.5° | 54.0° |
| C21 | N31 | C23 | H25 | 41.4° | 173.9° |
| N31 | C23 | C9 | C5 | 62.9° | 90.0° |
| N31 | C23 | C9 | H24 | 120.5° | 120.0° |
| N31 | C23 | C9 | H25 | 120.5° | 120.0° |
| N31 | C23 | C9 | C4 | 115.1° | 90.0° |
| C23 | N31 | C21 | H12 | 61.9° | 176.0° |
| C23 | N31 | C21 | H13 | 58.1° | 56.0° |
| C23 | N31 | C21 | H14 | 178.1° | 64.0° |
| C23 | N31 | C22 | H15 | 60.4° | 60.0° |
| C23 | N31 | C22 | H16 | 179.6° | 60.0° |
| C23 | N31 | C22 | H17 | 59.6° | 180.0° |
| N31 | C23 | H24 | H25 | 118.5° | 120.0° |
| C15 | C24 | C20 | N30 | 123.2° | 120.1° |
| C15 | C24 | C20 | H18 | 117.9° | 119.9° |
| C15 | C24 | N30 | H18 | 123.3° | 119.9° |
| C15 | C24 | N30 | C11 | 82.9° | 155.0° |
| C24 | C15 | C12 | H3 | 0.9° | 0.1° |
| C15 | C24 | C20 | H9 | 180.0° | 180.0° |
| C15 | C24 | C20 | H10 | 60.0° | 60.0° |
| C15 | C24 | C20 | H11 | 60.0° | 60.0° |
| C15 | C24 | N30 | H26 | 38.2° | 25.0° |
| C8 | C5 | C9 | H22 | 180.0° | 179.8° |
| C8 | C5 | C9 | C23 | 178.5° | 179.8° |
| C8 | C5 | C9 | C4 | 0.4° | 0.3° |
| C5 | C8 | C3 | C2 | 0.3° | 0.1° |
| C5 | C8 | C3 | H2 | 179.7° | 180.0° |
| C9 | C5 | C8 | C3 | 0.4° | 0.2° |
| C5 | C9 | C23 | C4 | 178.0° | 180.0° |
| C5 | C9 | C4 | C2 | 0.3° | 0.0° |
| C5 | C9 | C4 | H21 | 179.7° | 180.0° |
| C5 | C9 | C23 | H24 | 57.5° | 30.0° |
| C5 | C9 | C23 | H25 | 176.6° | 150.0° |
| C8 | C3 | C2 | H2 | 180.0° | 179.9° |
| C8 | C3 | C2 | C4 | 0.1° | 0.3° |
| C8 | C3 | C2 | H1 | 179.8° | 180.0° |
| C3 | C8 | C5 | H22 | 179.6° | 180.0° |
| C23 | C9 | C4 | C2 | 178.3° | 180.0° |
| C23 | C9 | C4 | H21 | 1.7° | 0.0° |
| C23 | C9 | C5 | H22 | 1.5° | 0.0° |
| C9 | C23 | H24 | H25 | 118.5° | 120.0° |
| C20 | C24 | N30 | H18 | 118.4° | 120.0° |
| C20 | C24 | N30 | C11 | 158.8° | 85.0° |
| C24 | C20 | H9 | H10 | 120.0° | 120.0° |
| C24 | C20 | H9 | H11 | 120.0° | 120.0° |
| C24 | C20 | H10 | H11 | 120.0° | 120.0° |
| C20 | C24 | N30 | H26 | 80.1° | 95.0° |
| C9 | C4 | C2 | C3 | 0.2° | 0.3° |
| C9 | C4 | C2 | H21 | 180.0° | 179.9° |
| C9 | C4 | C2 | H1 | 179.8° | 179.9° |
| C4 | C9 | C5 | H22 | 179.6° | 179.9° |
| C4 | C9 | C23 | H24 | 124.4° | 150.0° |
| C4 | C9 | C23 | H25 | 5.4° | 30.0° |
| C24 | N30 | C11 | H26 | 121.1° | 180.0° |
| C24 | N30 | C11 | N27 | 1.1° | 0.0° |
| C24 | N30 | C11 | C7 | 177.6° | 180.0° |
| N30 | C24 | C20 | H9 | 56.7° | 60.0° |
| N30 | C24 | C20 | H10 | 63.3° | 60.0° |
| N30 | C24 | C20 | H11 | 176.8° | 180.0° |
| C3 | C2 | C4 | H1 | 180.0° | 179.7° |
| C3 | C2 | C4 | H21 | 179.9° | 179.7° |
| N30 | C11 | N27 | C7 | 178.6° | 180.0° |
| N30 | C11 | C7 | C1 | 0.4° | 0.0° |
| N30 | C11 | N27 | C6 | 179.1° | 180.0° |
| N30 | C11 | C7 | C10 | 179.9° | 179.7° |
| C11 | N30 | C24 | H18 | 40.4° | 35.0° |
| C4 | C2 | C3 | H2 | 179.8° | 179.8° |
| N27 | C11 | C7 | C1 | 179.1° | 180.0° |
| N27 | C11 | C7 | C10 | 1.2° | 0.3° |
| C11 | N27 | C6 | N26 | 0.9° | 0.3° |
| C11 | N27 | C6 | H23 | 179.1° | 180.0° |
| N27 | C11 | N30 | H26 | 122.2° | 180.0° |
| C11 | C7 | C1 | N25 | 177.7° | 145.8° |
| C11 | C7 | C1 | C10 | 179.7° | 179.7° |
| C7 | C11 | N27 | C6 | 0.5° | 0.0° |
| C11 | C7 | C10 | N26 | 0.7° | 0.3° |
| C11 | C7 | C10 | N29 | 178.4° | 179.8° |
| C7 | C11 | N30 | H26 | 56.4° | 0.0° |
| N25 | C1 | C7 | C10 | 2.6° | 33.9° |
| C1 | C7 | C10 | N26 | 179.6° | 180.0° |
| C1 | C7 | C10 | N29 | 1.4° | 0.1° |
| N27 | C6 | N26 | H23 | 180.0° | 179.7° |
| N27 | C6 | N26 | C10 | 1.4° | 0.3° |
| C7 | C10 | N26 | C6 | 0.5° | 0.0° |
| C7 | C10 | N26 | N29 | 179.1° | 179.9° |
| C7 | C10 | N29 | H19 | 179.1° | 0.1° |
| C7 | C10 | N29 | H20 | 60.9° | 180.0° |
| C6 | N26 | C10 | N29 | 179.6° | 179.9° |
| N26 | C10 | N29 | H19 | 0.0° | 180.0° |
| N26 | C10 | N29 | H20 | 120.0° | 0.1° |
| C10 | N26 | C6 | H23 | 178.6° | 180.0° |
| C10 | N29 | H19 | H20 | 120.0° | 179.9° |
| H1 | C2 | C3 | H2 | 0.2° | 0.1° |
| H1 | C2 | C4 | H21 | 0.2° | 0.0° |
| H6 | C19 | H7 | H8 | 120.0° | 120.0° |
| H9 | C20 | H10 | H11 | 120.0° | 120.0° |
| H9 | C20 | C24 | H18 | 62.1° | 60.0° |
| H10 | C20 | C24 | H18 | 177.8° | 179.9° |
| H11 | C20 | C24 | H18 | 57.9° | 60.0° |
| H12 | C21 | H13 | H14 | 120.0° | 120.1° |
| H15 | C22 | H16 | H17 | 120.0° | 120.0° |
| H18 | C24 | N30 | H26 | 161.5° | 145.0° |
