8TK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.32Å | 1.32Å | |
| C3 | S4 | sing | 1.77Å | 1.76Å | |
| C2 | N6 | sing | 1.37Å | 1.39Å | |
| S4 | C5 | sing | 1.77Å | 1.77Å | |
| N6 | C5 | sing | 1.36Å | 1.39Å | |
| N6 | C7 | sing | 1.36Å | 1.40Å | |
| C5 | C11 | doub | 1.38Å | 1.38Å | |
| O8 | C7 | doub | 1.22Å | 1.23Å | |
| C7 | C9 | sing | 1.40Å | 1.42Å | |
| C11 | C10 | sing | 1.39Å | 1.40Å | |
| C9 | C10 | doub | 1.40Å | 1.41Å | |
| C9 | C25 | sing | 1.48Å | 1.49Å | |
| C10 | C12 | sing | 1.51Å | 1.51Å | |
| C30 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | N15 | sing | 1.46Å | 1.48Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.38Å | 1.38Å | |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N21 | doub | 1.33Å | 1.33Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| N24 | C23 | trip | 1.14Å | 1.13Å | |
| C23 | C17 | sing | 1.43Å | 1.43Å | |
| N21 | C20 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | C18 | doub | 1.41Å | 1.41Å | Aromatic |
| C20 | N19 | doub | 1.32Å | 1.31Å | Aromatic |
| C18 | N19 | sing | 1.33Å | 1.34Å | Aromatic |
| C18 | N22 | sing | 1.38Å | 1.37Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C30 | H13 | sing | 1.08Å | 1.08Å | |
| N15 | H14 | sing | 0.97Å | 1.00Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.4° | 120.5° |
| C1 | C2 | N6 | 122.5° | 120.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | S4 | 107.8° | 105.5° |
| C3 | C2 | N6 | 119.1° | 119.2° |
| C2 | C3 | H4 | 126.1° | 127.2° |
| C3 | S4 | C5 | 92.4° | 94.3° |
| S4 | C3 | H4 | 126.1° | 127.3° |
| C2 | N6 | C5 | 112.0° | 115.0° |
| C2 | N6 | C7 | 130.3° | 126.7° |
| S4 | C5 | N6 | 108.9° | 106.0° |
| S4 | C5 | C11 | 129.0° | 131.6° |
| C5 | N6 | C7 | 117.8° | 118.3° |
| N6 | C5 | C11 | 122.1° | 122.4° |
| N6 | C7 | O8 | 121.2° | 119.4° |
| N6 | C7 | C9 | 121.6° | 121.3° |
| C5 | C11 | C10 | 120.8° | 119.9° |
| C5 | C11 | H6 | 119.6° | 120.0° |
| O8 | C7 | C9 | 117.2° | 119.4° |
| C7 | C9 | C10 | 118.8° | 119.9° |
| C7 | C9 | C25 | 120.1° | 120.0° |
| C11 | C10 | C9 | 118.8° | 118.2° |
| C11 | C10 | C12 | 118.3° | 120.8° |
| C10 | C11 | H6 | 119.6° | 120.1° |
| C10 | C9 | C25 | 121.1° | 120.0° |
| C9 | C10 | C12 | 122.9° | 120.9° |
| C9 | C25 | C30 | 121.2° | 120.1° |
| C9 | C25 | C26 | 119.3° | 120.2° |
| C10 | C12 | C14 | 106.7° | 109.5° |
| C10 | C12 | N15 | 112.2° | 109.5° |
| C10 | C12 | H7 | 109.2° | 109.4° |
| C25 | C30 | C29 | 119.0° | 119.9° |
| C30 | C25 | C26 | 119.5° | 119.7° |
| C25 | C30 | H13 | 120.5° | 120.1° |
| C30 | C29 | C28 | 120.8° | 120.2° |
| C29 | C30 | H13 | 120.5° | 120.1° |
| C30 | C29 | H19 | 119.6° | 119.9° |
| C25 | C26 | C27 | 120.7° | 119.9° |
| C25 | C26 | H17 | 119.7° | 120.1° |
| C14 | C12 | N15 | 109.8° | 109.5° |
| C14 | C12 | H7 | 109.1° | 109.5° |
| C12 | C14 | H8 | 109.5° | 109.5° |
| C12 | C14 | H9 | 109.4° | 109.5° |
| C12 | C14 | H10 | 109.5° | 109.5° |
| C29 | C28 | C27 | 120.4° | 120.2° |
| C29 | C28 | H18 | 119.8° | 119.9° |
| C28 | C29 | H19 | 119.6° | 119.9° |
| C12 | N15 | C16 | 123.0° | 120.0° |
| N15 | C12 | H7 | 109.7° | 109.5° |
| C12 | N15 | H14 | 106.0° | 120.0° |
| C26 | C27 | C28 | 119.6° | 120.1° |
| C26 | C27 | H12 | 120.2° | 120.0° |
| C27 | C26 | H17 | 119.6° | 120.0° |
| N15 | C16 | N21 | 120.7° | 120.6° |
| N15 | C16 | C17 | 120.7° | 120.7° |
| C16 | N15 | H14 | 106.0° | 120.0° |
| C28 | C27 | H12 | 120.2° | 119.9° |
| C27 | C28 | H18 | 119.8° | 119.8° |
| N21 | C16 | C17 | 118.7° | 118.7° |
| C16 | N21 | C20 | 121.7° | 121.1° |
| C16 | C17 | C23 | 122.5° | 121.0° |
| C16 | C17 | C18 | 117.4° | 118.0° |
| N24 | C23 | C17 | 176.9° | 180.0° |
| C23 | C17 | C18 | 120.1° | 121.0° |
| N21 | C20 | N19 | 121.7° | 122.4° |
| N21 | C20 | H11 | 119.1° | 118.8° |
| C17 | C18 | N19 | 119.0° | 118.8° |
| C17 | C18 | N22 | 120.7° | 120.6° |
| C20 | N19 | C18 | 121.4° | 121.1° |
| N19 | C20 | H11 | 119.1° | 118.9° |
| N19 | C18 | N22 | 120.3° | 120.6° |
| C18 | N22 | H15 | 109.5° | 120.0° |
| C18 | N22 | H16 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H10 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.4° | 109.4° |
| H15 | N22 | H16 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N6 | 179.0° | 179.7° |
| C1 | C2 | C3 | S4 | 178.6° | 180.0° |
| C1 | C2 | N6 | C5 | 178.3° | 180.0° |
| C1 | C2 | N6 | C7 | 3.8° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 1.4° | 0.1° |
| C2 | C3 | S4 | H4 | 180.0° | 180.0° |
| C2 | C3 | S4 | C5 | 0.1° | 0.1° |
| C3 | C2 | N6 | C5 | 0.7° | 0.3° |
| C3 | C2 | N6 | C7 | 177.2° | 179.8° |
| C3 | C2 | C1 | H1 | 180.0° | 89.7° |
| C3 | C2 | C1 | H2 | 60.0° | 30.3° |
| C3 | C2 | C1 | H3 | 60.0° | 150.3° |
| S4 | C3 | C2 | N6 | 0.5° | 0.2° |
| C3 | S4 | C5 | N6 | 0.2° | 0.0° |
| C3 | S4 | C5 | C11 | 178.6° | 179.9° |
| C2 | N6 | C5 | S4 | 0.5° | 0.1° |
| C2 | N6 | C5 | C7 | 178.2° | 180.0° |
| C2 | N6 | C5 | C11 | 178.4° | 180.0° |
| C2 | N6 | C7 | O8 | 0.6° | 0.0° |
| C2 | N6 | C7 | C9 | 179.6° | 180.0° |
| N6 | C2 | C1 | H1 | 1.0° | 90.0° |
| N6 | C2 | C1 | H2 | 119.0° | 150.0° |
| N6 | C2 | C1 | H3 | 121.0° | 30.0° |
| N6 | C2 | C3 | H4 | 179.6° | 179.8° |
| S4 | C5 | N6 | C11 | 178.9° | 179.9° |
| S4 | C5 | N6 | C7 | 177.7° | 179.9° |
| S4 | C5 | C11 | C10 | 178.9° | 179.9° |
| C5 | S4 | C3 | H4 | 179.9° | 179.9° |
| S4 | C5 | C11 | H6 | 1.1° | 0.1° |
| C5 | N6 | C7 | O8 | 177.2° | 179.9° |
| C5 | N6 | C7 | C9 | 1.8° | 0.0° |
| N6 | C5 | C11 | C10 | 2.3° | 0.0° |
| N6 | C5 | C11 | H6 | 177.6° | 180.0° |
| C7 | N6 | C5 | C11 | 3.4° | 0.0° |
| N6 | C7 | O8 | C9 | 179.0° | 180.0° |
| N6 | C7 | C9 | C10 | 0.9° | 0.0° |
| N6 | C7 | C9 | C25 | 178.6° | 180.0° |
| C5 | C11 | C10 | H6 | 180.0° | 180.0° |
| C5 | C11 | C10 | C9 | 0.4° | 0.0° |
| C5 | C11 | C10 | C12 | 178.8° | 179.9° |
| O8 | C7 | C9 | C10 | 179.9° | 180.0° |
| O8 | C7 | C9 | C25 | 0.4° | 0.1° |
| C7 | C9 | C10 | C11 | 2.0° | 0.0° |
| C7 | C9 | C10 | C25 | 179.5° | 180.0° |
| C7 | C9 | C10 | C12 | 177.3° | 179.9° |
| C7 | C9 | C25 | C30 | 82.1° | 65.0° |
| C7 | C9 | C25 | C26 | 98.9° | 115.3° |
| C11 | C10 | C9 | C12 | 179.2° | 179.9° |
| C11 | C10 | C9 | C25 | 177.5° | 180.0° |
| C11 | C10 | C12 | C14 | 87.4° | 65.0° |
| C11 | C10 | C12 | N15 | 32.9° | 55.1° |
| C11 | C10 | C12 | H7 | 154.8° | 175.0° |
| C10 | C9 | C25 | C30 | 98.4° | 115.0° |
| C10 | C9 | C25 | C26 | 80.5° | 64.7° |
| C9 | C10 | C12 | C14 | 91.8° | 115.0° |
| C9 | C10 | C12 | N15 | 147.9° | 125.0° |
| C9 | C10 | C11 | H6 | 179.6° | 180.0° |
| C9 | C10 | C12 | H7 | 26.0° | 5.0° |
| C25 | C9 | C10 | C12 | 3.3° | 0.0° |
| C9 | C25 | C30 | C26 | 178.9° | 179.7° |
| C9 | C25 | C30 | C29 | 179.9° | 180.0° |
| C9 | C25 | C26 | C27 | 179.8° | 179.7° |
| C9 | C25 | C30 | H13 | 0.1° | 0.3° |
| C9 | C25 | C26 | H17 | 0.2° | 0.3° |
| C10 | C12 | C14 | N15 | 121.9° | 120.0° |
| C10 | C12 | C14 | H7 | 117.9° | 120.0° |
| C10 | C12 | N15 | H7 | 121.6° | 119.9° |
| C10 | C12 | N15 | C16 | 78.8° | 154.9° |
| C12 | C10 | C11 | H6 | 1.1° | 0.0° |
| C10 | C12 | C14 | H8 | 180.0° | 60.0° |
| C10 | C12 | C14 | H9 | 60.0° | 60.0° |
| C10 | C12 | C14 | H10 | 60.0° | 180.0° |
| C10 | C12 | N15 | H14 | 43.1° | 25.0° |
| C25 | C30 | C29 | H13 | 180.0° | 179.7° |
| C25 | C30 | C29 | C28 | 1.0° | 0.3° |
| C30 | C25 | C26 | C27 | 1.3° | 0.0° |
| C30 | C25 | C26 | H17 | 178.7° | 180.0° |
| C25 | C30 | C29 | H19 | 179.0° | 180.0° |
| C29 | C30 | C25 | C26 | 1.0° | 0.3° |
| C30 | C29 | C28 | H19 | 180.0° | 179.7° |
| C30 | C29 | C28 | C27 | 1.2° | 0.0° |
| C30 | C29 | C28 | H18 | 178.8° | 180.0° |
| C25 | C26 | C27 | H17 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 1.4° | 0.3° |
| C25 | C26 | C27 | H12 | 178.6° | 180.0° |
| C26 | C25 | C30 | H13 | 179.0° | 180.0° |
| C14 | C12 | N15 | H7 | 119.9° | 120.0° |
| C14 | C12 | N15 | C16 | 162.7° | 85.0° |
| C12 | C14 | H8 | H9 | 120.0° | 120.1° |
| C12 | C14 | H8 | H10 | 120.0° | 120.0° |
| C12 | C14 | H9 | H10 | 120.0° | 120.0° |
| C14 | C12 | N15 | H14 | 75.4° | 95.0° |
| C29 | C28 | C27 | C26 | 1.4° | 0.3° |
| C29 | C28 | C27 | H18 | 180.0° | 180.0° |
| C29 | C28 | C27 | H12 | 178.6° | 180.0° |
| C28 | C29 | C30 | H13 | 179.0° | 180.0° |
| C12 | N15 | C16 | H14 | 121.9° | 180.0° |
| C12 | N15 | C16 | N21 | 4.4° | 0.0° |
| C12 | N15 | C16 | C17 | 176.6° | 179.7° |
| N15 | C12 | C14 | H8 | 58.1° | 60.0° |
| N15 | C12 | C14 | H9 | 61.9° | 180.0° |
| N15 | C12 | C14 | H10 | 178.2° | 60.0° |
| C26 | C27 | C28 | H12 | 180.0° | 179.7° |
| C26 | C27 | C28 | H18 | 178.6° | 179.7° |
| N15 | C16 | N21 | C17 | 179.0° | 179.7° |
| N15 | C16 | C17 | C23 | 2.7° | 0.3° |
| N15 | C16 | N21 | C20 | 179.0° | 179.7° |
| N15 | C16 | C17 | C18 | 178.1° | 179.7° |
| C16 | N15 | C12 | H7 | 42.8° | 35.0° |
| C28 | C27 | C26 | H17 | 178.6° | 179.7° |
| C27 | C28 | C29 | H19 | 178.8° | 179.7° |
| N21 | C16 | C17 | C23 | 178.3° | 180.0° |
| N21 | C16 | C17 | C18 | 0.9° | 0.0° |
| C16 | N21 | C20 | N19 | 0.1° | 0.1° |
| C16 | N21 | C20 | H11 | 179.9° | 180.0° |
| N21 | C16 | N15 | H14 | 126.3° | 180.0° |
| C16 | C17 | C23 | N24 | 158.3° | 110.6° |
| C16 | C17 | C23 | C18 | 179.2° | 180.0° |
| C17 | C16 | N21 | C20 | 0.0° | 0.0° |
| C16 | C17 | C18 | N19 | 2.0° | 0.0° |
| C16 | C17 | C18 | N22 | 178.7° | 180.0° |
| C17 | C16 | N15 | H14 | 54.8° | 0.3° |
| N24 | C23 | C17 | C18 | 22.5° | 69.4° |
| C23 | C17 | C18 | N19 | 177.2° | 180.0° |
| C23 | C17 | C18 | N22 | 2.1° | 0.0° |
| N21 | C20 | N19 | H11 | 180.0° | 179.9° |
| N21 | C20 | N19 | C18 | 1.2° | 0.0° |
| C17 | C18 | N19 | C20 | 2.2° | 0.0° |
| C17 | C18 | N19 | N22 | 179.3° | 180.0° |
| C17 | C18 | N22 | H15 | 179.3° | 0.1° |
| C17 | C18 | N22 | H16 | 59.3° | 179.9° |
| C20 | N19 | C18 | N22 | 178.5° | 180.0° |
| C18 | N19 | C20 | H11 | 178.8° | 180.0° |
| N19 | C18 | N22 | H15 | 0.0° | 180.0° |
| N19 | C18 | N22 | H16 | 120.0° | 0.1° |
| C18 | N22 | H15 | H16 | 120.0° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H7 | C12 | C14 | H8 | 62.1° | NaN° |
| H7 | C12 | C14 | H9 | 177.9° | 60.0° |
| H7 | C12 | C14 | H10 | 57.9° | 60.0° |
| H7 | C12 | N15 | H14 | 164.7° | 145.0° |
| H8 | C14 | H9 | H10 | 120.0° | 119.9° |
| H12 | C27 | C26 | H17 | 1.4° | 0.0° |
| H12 | C27 | C28 | H18 | 1.4° | 0.0° |
| H13 | C30 | C29 | H19 | 1.0° | 0.3° |
| H18 | C28 | C29 | H19 | 1.2° | 0.3° |
