YQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C4 | sing | 1.39Å | 1.38Å | |
| C4 | N5 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | N13 | sing | 1.34Å | 1.37Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.37Å | Aromatic |
| N6 | C7 | sing | 1.34Å | 1.40Å | |
| N6 | C12 | sing | 1.36Å | 1.35Å | Aromatic |
| C7 | O8 | doub | 1.22Å | 1.23Å | |
| C7 | C9 | sing | 1.41Å | 1.43Å | |
| C9 | C10 | doub | 1.35Å | 1.37Å | |
| C10 | N11 | sing | 1.36Å | 1.37Å | |
| C10 | C14 | sing | 1.51Å | 1.50Å | |
| N11 | C12 | sing | 1.38Å | 1.37Å | |
| C12 | N13 | doub | 1.32Å | 1.31Å | Aromatic |
| C14 | C27 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.48Å | 1.48Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | CL20 | sing | 1.74Å | 1.73Å | |
| C21 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | N25 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.36Å | Aromatic |
| C23 | N24 | sing | 1.35Å | 1.36Å | Aromatic |
| N24 | N25 | sing | 1.40Å | 1.36Å | Aromatic |
| N24 | C26 | sing | 1.47Å | 1.46Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H41 | sing | 1.08Å | 1.08Å | |
| C17 | H42 | sing | 1.08Å | 1.08Å | |
| C18 | H43 | sing | 1.08Å | 1.08Å | |
| C22 | H44 | sing | 1.08Å | 1.08Å | |
| C23 | H45 | sing | 1.08Å | 1.08Å | |
| C26 | H48 | sing | 1.09Å | 1.10Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C14 | H40 | sing | 1.09Å | 1.10Å | |
| C14 | H39 | sing | 1.09Å | 1.10Å | |
| C2 | H35 | sing | 1.09Å | 1.10Å | |
| C2 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.08Å | 1.08Å | |
| C30 | H52 | sing | 1.08Å | 1.08Å | |
| C31 | H53 | sing | 1.08Å | 1.08Å | |
| C32 | H54 | sing | 1.08Å | 1.08Å | |
| C33 | H55 | sing | 1.08Å | 1.08Å | |
| C9 | H37 | sing | 1.08Å | 1.08Å | |
| N11 | H38 | sing | 0.97Å | 1.00Å | |
| N3 | H36 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C15 | 121.4° | 120.0° |
| C2 | C1 | C19 | 121.7° | 120.0° |
| C1 | C2 | N3 | 109.5° | 109.5° |
| C1 | C2 | H35 | 109.5° | 109.5° |
| C1 | C2 | H34 | 109.5° | 109.5° |
| C15 | C1 | C19 | 116.9° | 120.1° |
| C1 | C15 | C16 | 122.2° | 119.9° |
| C1 | C15 | H41 | 118.9° | 120.1° |
| C1 | C19 | C18 | 122.0° | 120.2° |
| C1 | C19 | CL20 | 119.9° | 119.9° |
| C2 | N3 | C4 | 120.4° | 120.0° |
| N3 | C2 | H35 | 109.4° | 109.4° |
| N3 | C2 | H34 | 109.5° | 109.4° |
| C2 | N3 | H36 | 106.7° | 120.0° |
| N3 | C4 | N5 | 124.9° | 125.3° |
| N3 | C4 | N13 | 117.3° | 125.4° |
| C4 | N3 | H36 | 106.7° | 120.0° |
| N5 | C4 | N13 | 117.8° | 109.2° |
| C4 | N5 | N6 | 100.0° | 106.8° |
| C4 | N13 | C12 | 100.7° | 109.7° |
| N5 | N6 | C7 | 125.1° | 133.0° |
| N5 | N6 | C12 | 109.6° | 106.5° |
| C7 | N6 | C12 | 125.3° | 120.5° |
| N6 | C7 | O8 | 120.5° | 120.2° |
| N6 | C7 | C9 | 112.7° | 119.6° |
| N6 | C12 | N11 | 118.7° | 120.0° |
| N6 | C12 | N13 | 111.9° | 107.6° |
| O8 | C7 | C9 | 126.7° | 120.1° |
| C7 | C9 | C10 | 122.8° | 119.6° |
| C7 | C9 | H37 | 118.6° | 120.2° |
| C9 | C10 | N11 | 119.8° | 120.0° |
| C9 | C10 | C14 | 124.8° | 119.9° |
| C10 | C9 | H37 | 118.6° | 120.3° |
| N11 | C10 | C14 | 115.4° | 120.0° |
| C10 | N11 | C12 | 120.7° | 120.3° |
| C10 | N11 | H38 | 119.6° | 119.9° |
| C10 | C14 | C27 | 114.9° | 109.4° |
| C10 | C14 | H40 | 108.1° | 109.5° |
| C10 | C14 | H39 | 108.1° | 109.5° |
| N11 | C12 | N13 | 129.4° | 132.3° |
| C12 | N11 | H38 | 119.7° | 119.9° |
| C14 | C27 | C28 | 115.5° | 109.5° |
| C14 | C27 | H50 | 108.0° | 109.5° |
| C14 | C27 | H49 | 107.9° | 109.5° |
| C27 | C14 | H40 | 108.1° | 109.4° |
| C27 | C14 | H39 | 108.1° | 109.5° |
| C15 | C16 | C17 | 118.8° | 119.8° |
| C15 | C16 | C21 | 120.3° | 120.1° |
| C16 | C15 | H41 | 118.9° | 120.0° |
| C17 | C16 | C21 | 120.9° | 120.1° |
| C16 | C17 | C18 | 120.3° | 119.8° |
| C16 | C17 | H42 | 119.9° | 120.1° |
| C16 | C21 | C22 | 129.3° | 126.0° |
| C16 | C21 | N25 | 120.0° | 126.1° |
| C17 | C18 | C19 | 119.9° | 120.2° |
| C18 | C17 | H42 | 119.8° | 120.1° |
| C17 | C18 | H43 | 120.1° | 119.9° |
| C18 | C19 | CL20 | 118.2° | 119.9° |
| C19 | C18 | H43 | 120.0° | 119.9° |
| C22 | C21 | N25 | 110.7° | 107.9° |
| C21 | C22 | C23 | 105.5° | 107.8° |
| C21 | C22 | H44 | 127.2° | 126.1° |
| C21 | N25 | N24 | 104.4° | 108.1° |
| C22 | C23 | N24 | 106.7° | 108.0° |
| C23 | C22 | H44 | 127.2° | 126.1° |
| C22 | C23 | H45 | 126.6° | 126.0° |
| C23 | N24 | N25 | 112.6° | 108.1° |
| C23 | N24 | C26 | 127.9° | 125.9° |
| N24 | C23 | H45 | 126.6° | 126.0° |
| N25 | N24 | C26 | 119.6° | 125.9° |
| N24 | C26 | H48 | 109.5° | 109.4° |
| N24 | C26 | H47 | 109.5° | 109.5° |
| N24 | C26 | H46 | 109.5° | 109.5° |
| C27 | C28 | C29 | 121.4° | 120.1° |
| C27 | C28 | C33 | 120.3° | 120.0° |
| C28 | C27 | H50 | 107.9° | 109.5° |
| C28 | C27 | H49 | 108.0° | 109.4° |
| C29 | C28 | C33 | 118.3° | 119.9° |
| C28 | C29 | C30 | 120.8° | 120.1° |
| C28 | C29 | H51 | 119.6° | 120.0° |
| C28 | C33 | C32 | 120.9° | 120.0° |
| C28 | C33 | H55 | 119.6° | 119.9° |
| C29 | C30 | C31 | 120.1° | 120.0° |
| C30 | C29 | H51 | 119.6° | 120.0° |
| C29 | C30 | H52 | 119.9° | 120.1° |
| C30 | C31 | C32 | 119.7° | 120.0° |
| C31 | C30 | H52 | 119.9° | 120.0° |
| C30 | C31 | H53 | 120.1° | 120.0° |
| C31 | C32 | C33 | 120.2° | 120.0° |
| C32 | C31 | H53 | 120.2° | 120.0° |
| C31 | C32 | H54 | 119.9° | 120.0° |
| C33 | C32 | H54 | 119.9° | 120.0° |
| C32 | C33 | H55 | 119.6° | 120.0° |
| H48 | C26 | H47 | 109.4° | 109.5° |
| H48 | C26 | H46 | 109.4° | 109.5° |
| H47 | C26 | H46 | 109.5° | 109.5° |
| H50 | C27 | H49 | 109.5° | 109.5° |
| H40 | C14 | H39 | 109.5° | 109.5° |
| H35 | C2 | H34 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C15 | C19 | 179.9° | 179.5° |
| C1 | C2 | N3 | H35 | 120.0° | 120.0° |
| C1 | C2 | N3 | H34 | 120.0° | 120.0° |
| C1 | C2 | N3 | C4 | 77.0° | 180.0° |
| C2 | C1 | C15 | C16 | 179.6° | 180.0° |
| C2 | C1 | C19 | C18 | 179.8° | 180.0° |
| C2 | C1 | C19 | CL20 | 0.2° | 0.2° |
| C2 | C1 | C15 | H41 | 0.4° | 0.2° |
| C1 | C2 | H35 | H34 | 120.0° | 120.0° |
| C1 | C2 | N3 | H36 | 44.5° | 0.0° |
| C15 | C1 | C2 | N3 | 4.5° | 105.0° |
| C1 | C15 | C16 | H41 | 180.0° | 179.8° |
| C1 | C15 | C16 | C17 | 0.6° | 0.2° |
| C1 | C15 | C16 | C21 | 179.4° | 179.7° |
| C15 | C1 | C19 | C18 | 0.1° | 0.5° |
| C15 | C1 | C19 | CL20 | 179.9° | 179.7° |
| C15 | C1 | C2 | H35 | 124.5° | 135.0° |
| C15 | C1 | C2 | H34 | 115.5° | 14.9° |
| C19 | C1 | C2 | N3 | 175.6° | 74.5° |
| C19 | C1 | C15 | C16 | 0.3° | 0.5° |
| C1 | C19 | C18 | C17 | 0.2° | 0.2° |
| C1 | C19 | C18 | CL20 | 179.9° | 179.8° |
| C19 | C1 | C15 | H41 | 179.7° | 179.7° |
| C1 | C19 | C18 | H43 | 179.8° | 179.7° |
| C19 | C1 | C2 | H35 | 55.6° | 45.5° |
| C19 | C1 | C2 | H34 | 64.4° | 165.6° |
| C2 | N3 | C4 | H36 | 121.5° | 180.0° |
| C2 | N3 | C4 | N5 | 175.3° | 0.1° |
| C2 | N3 | C4 | N13 | 4.8° | 179.4° |
| N3 | C2 | H35 | H34 | 120.0° | 120.0° |
| N3 | C4 | N5 | N13 | 179.9° | 179.4° |
| N3 | C4 | N5 | N6 | 179.8° | 180.0° |
| N3 | C4 | N13 | C12 | 179.9° | 179.8° |
| C4 | N3 | C2 | H35 | 162.9° | 60.0° |
| C4 | N3 | C2 | H34 | 43.0° | 60.0° |
| C4 | N5 | N6 | C7 | 179.9° | 179.2° |
| C4 | N5 | N6 | C12 | 0.3° | 0.6° |
| N5 | C4 | N13 | C12 | 0.2° | 0.4° |
| N5 | C4 | N3 | H36 | 53.8° | 179.9° |
| N13 | C4 | N5 | N6 | 0.0° | 0.6° |
| C4 | N13 | C12 | N6 | 0.4° | 0.0° |
| C4 | N13 | C12 | N11 | 180.0° | 180.0° |
| N13 | C4 | N3 | H36 | 126.3° | 0.6° |
| N5 | N6 | C7 | C12 | 179.6° | 179.7° |
| N5 | N6 | C7 | O8 | 0.3° | 0.0° |
| N5 | N6 | C7 | C9 | 179.8° | 179.5° |
| N5 | N6 | C12 | N11 | 179.9° | 179.7° |
| N5 | N6 | C12 | N13 | 0.5° | 0.3° |
| N6 | C7 | O8 | C9 | 179.9° | 179.5° |
| N6 | C7 | C9 | C10 | 0.2° | 0.5° |
| C7 | N6 | C12 | N11 | 0.2° | 0.5° |
| C7 | N6 | C12 | N13 | 179.9° | 179.5° |
| N6 | C7 | C9 | H37 | 179.7° | 179.4° |
| C12 | N6 | C7 | O8 | 179.8° | 179.7° |
| C12 | N6 | C7 | C9 | 0.3° | 0.8° |
| N6 | C12 | N11 | C10 | 0.1° | 0.0° |
| N6 | C12 | N11 | N13 | 179.6° | 180.0° |
| N6 | C12 | N11 | H38 | 179.8° | 180.0° |
| O8 | C7 | C9 | C10 | 179.9° | 180.0° |
| O8 | C7 | C9 | H37 | 0.1° | 0.1° |
| C7 | C9 | C10 | H37 | 180.0° | 179.9° |
| C7 | C9 | C10 | N11 | 0.2° | 0.0° |
| C7 | C9 | C10 | C14 | 179.6° | 179.7° |
| C9 | C10 | N11 | C14 | 179.8° | 179.7° |
| C9 | C10 | N11 | C12 | 0.1° | 0.3° |
| C9 | C10 | C14 | C27 | 112.1° | 95.3° |
| C9 | C10 | C14 | H40 | 127.1° | 144.7° |
| C9 | C10 | C14 | H39 | 8.7° | 24.7° |
| C9 | C10 | N11 | H38 | 179.9° | 179.7° |
| C10 | N11 | C12 | H38 | 180.0° | 179.9° |
| C10 | N11 | C12 | N13 | 179.8° | 180.0° |
| N11 | C10 | C14 | C27 | 68.1° | 85.0° |
| N11 | C10 | C14 | H40 | 52.7° | 34.9° |
| N11 | C10 | C14 | H39 | 171.1° | 155.0° |
| N11 | C10 | C9 | H37 | 179.8° | 180.0° |
| C14 | C10 | N11 | C12 | 179.7° | 180.0° |
| C10 | C14 | C27 | H40 | 120.8° | 120.0° |
| C10 | C14 | C27 | H39 | 120.8° | 120.0° |
| C10 | C14 | C27 | C28 | 68.7° | 180.0° |
| C10 | C14 | C27 | H50 | 52.1° | 59.9° |
| C10 | C14 | C27 | H49 | 170.4° | 60.1° |
| C10 | C14 | H40 | H39 | 117.5° | 120.1° |
| C14 | C10 | C9 | H37 | 0.4° | 0.3° |
| C14 | C10 | N11 | H38 | 0.3° | 0.1° |
| N13 | C12 | N11 | H38 | 0.2° | 0.0° |
| C14 | C27 | C28 | H50 | 120.9° | 120.1° |
| C14 | C27 | C28 | H49 | 120.9° | 120.0° |
| C14 | C27 | C28 | C29 | 6.2° | 89.9° |
| C14 | C27 | C28 | C33 | 175.2° | 90.3° |
| C14 | C27 | H50 | H49 | 117.3° | 120.0° |
| C27 | C14 | H40 | H39 | 117.5° | 120.0° |
| C15 | C16 | C17 | C21 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.7° | 0.1° |
| C15 | C16 | C21 | C22 | 147.8° | 180.0° |
| C15 | C16 | C21 | N25 | 32.0° | 0.3° |
| C15 | C16 | C17 | H42 | 179.3° | 180.0° |
| C16 | C17 | C18 | H42 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.5° | 0.1° |
| C17 | C16 | C21 | C22 | 32.1° | 0.0° |
| C17 | C16 | C21 | N25 | 148.1° | 179.7° |
| C17 | C16 | C15 | H41 | 179.4° | 180.0° |
| C16 | C17 | C18 | H43 | 179.5° | 180.0° |
| C21 | C16 | C17 | C18 | 179.4° | 180.0° |
| C16 | C21 | C22 | N25 | 179.8° | 179.7° |
| C16 | C21 | C22 | C23 | 179.2° | 180.0° |
| C16 | C21 | N25 | N24 | 179.2° | 179.9° |
| C21 | C16 | C15 | H41 | 0.6° | 0.0° |
| C21 | C16 | C17 | H42 | 0.6° | 0.0° |
| C16 | C21 | C22 | H44 | 0.8° | 0.1° |
| C17 | C18 | C19 | H43 | 180.0° | 179.9° |
| C17 | C18 | C19 | CL20 | 179.9° | 180.0° |
| C19 | C18 | C17 | H42 | 179.5° | 180.0° |
| CL20 | C19 | C18 | H43 | 0.1° | 0.1° |
| C21 | C22 | C23 | H44 | 180.0° | 180.0° |
| C21 | C22 | C23 | N24 | 0.3° | 0.0° |
| C22 | C21 | N25 | N24 | 0.6° | 0.3° |
| C21 | C22 | C23 | H45 | 179.6° | 180.0° |
| N25 | C21 | C22 | C23 | 0.6° | 0.2° |
| C21 | N25 | N24 | C23 | 0.4° | 0.3° |
| C21 | N25 | N24 | C26 | 179.5° | 179.8° |
| N25 | C21 | C22 | H44 | 179.3° | 179.8° |
| C22 | C23 | N24 | H45 | 180.0° | 180.0° |
| C22 | C23 | N24 | N25 | 0.0° | 0.2° |
| C22 | C23 | N24 | C26 | 179.9° | 180.0° |
| C23 | N24 | N25 | C26 | 179.9° | 179.9° |
| N24 | C23 | C22 | H44 | 179.6° | 180.0° |
| C23 | N24 | C26 | H48 | 179.9° | 90.1° |
| C23 | N24 | C26 | H47 | 60.1° | 150.0° |
| C23 | N24 | C26 | H46 | 59.9° | 29.9° |
| N25 | N24 | C23 | H45 | 180.0° | 179.8° |
| N25 | N24 | C26 | H48 | 0.0° | 89.8° |
| N25 | N24 | C26 | H47 | 120.0° | 30.2° |
| N25 | N24 | C26 | H46 | 120.0° | 150.3° |
| C26 | N24 | C23 | H45 | 0.1° | 0.0° |
| N24 | C26 | H48 | H47 | 120.0° | 120.0° |
| N24 | C26 | H48 | H46 | 120.0° | 120.0° |
| N24 | C26 | H47 | H46 | 120.0° | 120.0° |
| C27 | C28 | C29 | C33 | 178.6° | 179.8° |
| C27 | C28 | C29 | C30 | 179.0° | 180.0° |
| C27 | C28 | C33 | C32 | 179.4° | 179.8° |
| C28 | C27 | H50 | H49 | 117.3° | 119.9° |
| C28 | C27 | C14 | H40 | 170.5° | 60.0° |
| C28 | C27 | C14 | H39 | 52.0° | 60.0° |
| C27 | C28 | C29 | H51 | 1.0° | 0.0° |
| C27 | C28 | C33 | H55 | 0.6° | 0.0° |
| C28 | C29 | C30 | H51 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.4° | 0.0° |
| C29 | C28 | C33 | C32 | 0.8° | 0.5° |
| C29 | C28 | C27 | H50 | 114.7° | 150.0° |
| C29 | C28 | C27 | H49 | 127.1° | 30.0° |
| C28 | C29 | C30 | H52 | 179.6° | 179.9° |
| C29 | C28 | C33 | H55 | 179.2° | 179.8° |
| C33 | C28 | C29 | C30 | 0.4° | 0.3° |
| C28 | C33 | C32 | C31 | 0.5° | 0.4° |
| C28 | C33 | C32 | H55 | 180.0° | 179.8° |
| C33 | C28 | C27 | H50 | 63.9° | 29.8° |
| C33 | C28 | C27 | H49 | 54.4° | 149.7° |
| C33 | C28 | C29 | H51 | 179.6° | 179.7° |
| C28 | C33 | C32 | H54 | 179.5° | 179.7° |
| C29 | C30 | C31 | H52 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.7° | 0.0° |
| C29 | C30 | C31 | H53 | 179.3° | 180.0° |
| C30 | C31 | C32 | H53 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.3° | 0.2° |
| C31 | C30 | C29 | H51 | 179.6° | 180.0° |
| C30 | C31 | C32 | H54 | 179.7° | 179.9° |
| C31 | C32 | C33 | H54 | 180.0° | 179.9° |
| C32 | C31 | C30 | H52 | 179.3° | 180.0° |
| C31 | C32 | C33 | H55 | 179.5° | 179.8° |
| C33 | C32 | C31 | H53 | 179.7° | 179.8° |
| H42 | C17 | C18 | H43 | 0.5° | 0.1° |
| H44 | C22 | C23 | H45 | 0.4° | 0.0° |
| H48 | C26 | H47 | H46 | 119.9° | 120.0° |
| H50 | C27 | C14 | H40 | 68.6° | 60.0° |
| H50 | C27 | C14 | H39 | 172.9° | 180.0° |
| H49 | C27 | C14 | H40 | 49.6° | 180.0° |
| H49 | C27 | C14 | H39 | 68.9° | 60.0° |
| H35 | C2 | N3 | H36 | 75.5° | 120.0° |
| H34 | C2 | N3 | H36 | 164.5° | 120.0° |
| H51 | C29 | C30 | H52 | 0.4° | 0.0° |
| H52 | C30 | C31 | H53 | 0.7° | 0.0° |
| H53 | C31 | C32 | H54 | 0.3° | 0.1° |
| H54 | C32 | C33 | H55 | 0.5° | 0.1° |
