QJY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C33 | sing | 1.43Å | 1.46Å | |
| O4 | C6 | sing | 1.43Å | 1.44Å | |
| C33 | C37 | sing | 1.54Å | 1.52Å | |
| C33 | O34 | sing | 1.45Å | 1.43Å | |
| C6 | C1 | sing | 1.53Å | 1.53Å | |
| C37 | C36 | sing | 1.54Å | 1.53Å | |
| C37 | C32 | sing | 1.51Å | 1.53Å | |
| C1 | C32 | sing | 1.53Å | 1.50Å | |
| O34 | C35 | sing | 1.44Å | 1.44Å | |
| C35 | C36 | sing | 1.54Å | 1.54Å | |
| C32 | O31 | sing | 1.45Å | 1.42Å | |
| O31 | C29 | sing | 1.35Å | 1.35Å | |
| F47 | C40 | sing | 1.35Å | 1.41Å | |
| C29 | O30 | doub | 1.22Å | 1.23Å | |
| C29 | N28 | sing | 1.35Å | 1.34Å | |
| N28 | C27 | sing | 1.47Å | 1.46Å | |
| C40 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C41 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C25 | sing | 1.53Å | 1.53Å | |
| C27 | C38 | sing | 1.53Å | 1.52Å | |
| C39 | F46 | sing | 1.35Å | 1.33Å | |
| C39 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C38 | sing | 1.51Å | 1.52Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| O26 | C25 | sing | 1.43Å | 1.41Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C24 | N19 | sing | 1.46Å | 1.47Å | |
| N19 | C20 | sing | 1.47Å | 1.47Å | |
| N19 | S16 | sing | 1.66Å | 1.66Å | |
| O18 | S16 | doub | 1.42Å | 1.52Å | |
| O17 | S16 | doub | 1.42Å | 1.54Å | |
| S16 | C11 | sing | 1.76Å | 1.76Å | |
| C11 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C42 | sing | 1.39Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C42 | C7 | doub | 1.40Å | 1.35Å | Aromatic |
| C42 | S5 | sing | 1.76Å | 1.64Å | Aromatic |
| C9 | C7 | sing | 1.41Å | 1.34Å | Aromatic |
| C7 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| S5 | C2 | sing | 1.76Å | 1.63Å | Aromatic |
| N3 | C2 | doub | 1.29Å | 1.33Å | Aromatic |
| C2 | N8 | sing | 1.38Å | 1.33Å | |
| N8 | C43 | sing | 1.47Å | 1.47Å | |
| C45 | C43 | sing | 1.53Å | 1.53Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| C33 | H21 | sing | 1.09Å | 1.10Å | |
| C35 | H22 | sing | 1.09Å | 1.10Å | |
| C35 | H23 | sing | 1.09Å | 1.10Å | |
| C36 | H24 | sing | 1.09Å | 1.10Å | |
| C36 | H25 | sing | 1.09Å | 1.10Å | |
| C37 | H26 | sing | 1.09Å | 1.10Å | |
| C38 | H27 | sing | 1.09Å | 1.10Å | |
| C38 | H28 | sing | 1.09Å | 1.10Å | |
| C41 | H29 | sing | 1.08Å | 1.08Å | |
| C43 | H30 | sing | 1.09Å | 1.10Å | |
| C44 | H31 | sing | 1.09Å | 1.10Å | |
| C44 | H32 | sing | 1.09Å | 1.10Å | |
| C44 | H33 | sing | 1.09Å | 1.10Å | |
| C45 | H34 | sing | 1.09Å | 1.10Å | |
| C45 | H35 | sing | 1.09Å | 1.10Å | |
| C45 | H36 | sing | 1.09Å | 1.10Å | |
| C6 | H37 | sing | 1.09Å | 1.10Å | |
| C6 | H38 | sing | 1.09Å | 1.10Å | |
| C9 | H39 | sing | 1.08Å | 1.08Å | |
| N28 | H40 | sing | 0.97Å | 1.00Å | |
| N8 | H41 | sing | 0.97Å | 1.00Å | |
| O26 | H42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C33 | O4 | C6 | 115.6° | 115.8° |
| O4 | C33 | C37 | 110.6° | 110.7° |
| O4 | C33 | O34 | 116.4° | 106.3° |
| O4 | C33 | H21 | 109.3° | 112.5° |
| O4 | C6 | C1 | 110.5° | 108.4° |
| O4 | C6 | H37 | 109.2° | 109.7° |
| O4 | C6 | H38 | 109.2° | 109.8° |
| C37 | C33 | O34 | 101.9° | 102.3° |
| C33 | C37 | C36 | 100.3° | 102.6° |
| C33 | C37 | C32 | 111.6° | 112.5° |
| C37 | C33 | H21 | 108.6° | 112.2° |
| C33 | C37 | H26 | 111.2° | 109.8° |
| C33 | O34 | C35 | 101.9° | 106.5° |
| O34 | C33 | H21 | 109.8° | 112.3° |
| C6 | C1 | C32 | 106.5° | 108.0° |
| C6 | C1 | H1 | 110.2° | 109.7° |
| C6 | C1 | H2 | 110.2° | 109.8° |
| C1 | C6 | H37 | 109.2° | 109.7° |
| C1 | C6 | H38 | 109.2° | 109.6° |
| C36 | C37 | C32 | 111.4° | 112.0° |
| C37 | C36 | C35 | 104.0° | 103.6° |
| C37 | C36 | H24 | 110.8° | 110.6° |
| C37 | C36 | H25 | 110.8° | 110.7° |
| C36 | C37 | H26 | 111.0° | 109.9° |
| C37 | C32 | C1 | 108.3° | 110.8° |
| C37 | C32 | O31 | 110.4° | 109.2° |
| C37 | C32 | H20 | 109.8° | 109.2° |
| C32 | C37 | H26 | 111.0° | 109.8° |
| C1 | C32 | O31 | 106.5° | 109.2° |
| C32 | C1 | H1 | 110.2° | 109.8° |
| C32 | C1 | H2 | 110.2° | 109.7° |
| C1 | C32 | H20 | 110.2° | 109.2° |
| O34 | C35 | C36 | 104.5° | 107.1° |
| O34 | C35 | H22 | 110.7° | 109.9° |
| O34 | C35 | H23 | 110.7° | 110.1° |
| C36 | C35 | H22 | 110.7° | 109.9° |
| C36 | C35 | H23 | 110.7° | 109.9° |
| C35 | C36 | H24 | 110.8° | 110.7° |
| C35 | C36 | H25 | 110.8° | 110.7° |
| C32 | O31 | C29 | 116.3° | 117.0° |
| O31 | C32 | H20 | 111.5° | 109.2° |
| O31 | C29 | O30 | 121.3° | 120.0° |
| O31 | C29 | N28 | 117.4° | 120.0° |
| F47 | C40 | C41 | 121.1° | 120.0° |
| F47 | C40 | C15 | 119.2° | 120.0° |
| O30 | C29 | N28 | 121.2° | 120.0° |
| C29 | N28 | C27 | 123.5° | 120.0° |
| C29 | N28 | H40 | 118.2° | 120.0° |
| N28 | C27 | C25 | 110.0° | 109.5° |
| N28 | C27 | C38 | 106.5° | 109.5° |
| N28 | C27 | H19 | 111.0° | 109.4° |
| C27 | N28 | H40 | 118.3° | 120.0° |
| C41 | C40 | C15 | 119.7° | 120.0° |
| C40 | C41 | C39 | 119.8° | 119.9° |
| C40 | C41 | H29 | 120.1° | 120.1° |
| C40 | C15 | C14 | 120.3° | 120.0° |
| C40 | C15 | H6 | 119.9° | 120.0° |
| C41 | C39 | F46 | 120.9° | 120.0° |
| C41 | C39 | C12 | 120.5° | 120.0° |
| C39 | C41 | H29 | 120.1° | 120.0° |
| C15 | C14 | C12 | 120.3° | 120.1° |
| C15 | C14 | C38 | 120.0° | 120.0° |
| C14 | C15 | H6 | 119.9° | 120.0° |
| C25 | C27 | C38 | 109.2° | 109.5° |
| C27 | C25 | O26 | 107.9° | 109.5° |
| C27 | C25 | C24 | 110.4° | 109.5° |
| C27 | C25 | H18 | 109.1° | 109.4° |
| C25 | C27 | H19 | 110.0° | 109.5° |
| C27 | C38 | C14 | 108.1° | 109.5° |
| C38 | C27 | H19 | 110.1° | 109.5° |
| C27 | C38 | H27 | 109.8° | 109.4° |
| C27 | C38 | H28 | 109.8° | 109.5° |
| F46 | C39 | C12 | 118.7° | 120.0° |
| C39 | C12 | C14 | 119.4° | 120.0° |
| C39 | C12 | H4 | 120.3° | 120.0° |
| C12 | C14 | C38 | 119.7° | 119.9° |
| C14 | C12 | H4 | 120.3° | 120.0° |
| C14 | C38 | H27 | 109.8° | 109.5° |
| C14 | C38 | H28 | 109.8° | 109.5° |
| C22 | C21 | C23 | 109.7° | 109.5° |
| C22 | C21 | C20 | 109.9° | 109.4° |
| C22 | C21 | H9 | 109.1° | 109.4° |
| C21 | C22 | H10 | 109.5° | 109.5° |
| C21 | C22 | H11 | 109.5° | 109.5° |
| C21 | C22 | H12 | 109.4° | 109.4° |
| O26 | C25 | C24 | 109.6° | 109.5° |
| O26 | C25 | H18 | 110.8° | 109.5° |
| C25 | O26 | H42 | 109.5° | 114.0° |
| C25 | C24 | N19 | 109.8° | 109.5° |
| C25 | C24 | H16 | 109.4° | 109.5° |
| C25 | C24 | H17 | 109.4° | 109.5° |
| C24 | C25 | H18 | 109.1° | 109.4° |
| C23 | C21 | C20 | 109.8° | 109.5° |
| C23 | C21 | H9 | 109.1° | 109.5° |
| C21 | C23 | H13 | 109.5° | 109.5° |
| C21 | C23 | H14 | 109.5° | 109.5° |
| C21 | C23 | H15 | 109.4° | 109.5° |
| C21 | C20 | N19 | 110.5° | 109.4° |
| C21 | C20 | H7 | 109.2° | 109.5° |
| C21 | C20 | H8 | 109.2° | 109.5° |
| C20 | C21 | H9 | 109.2° | 109.5° |
| C24 | N19 | C20 | 111.7° | 120.0° |
| C24 | N19 | S16 | 110.6° | 120.0° |
| N19 | C24 | H16 | 109.4° | 109.5° |
| N19 | C24 | H17 | 109.4° | 109.4° |
| C20 | N19 | S16 | 112.6° | 120.0° |
| N19 | C20 | H7 | 109.2° | 109.5° |
| N19 | C20 | H8 | 109.2° | 109.4° |
| N19 | S16 | O18 | 109.6° | 106.4° |
| N19 | S16 | O17 | 107.4° | 106.4° |
| N19 | S16 | C11 | 112.4° | 107.2° |
| O18 | S16 | O17 | 111.5° | 123.2° |
| O18 | S16 | C11 | 108.6° | 106.4° |
| O17 | S16 | C11 | 107.4° | 106.4° |
| S16 | C11 | C13 | 121.1° | 120.0° |
| S16 | C11 | C10 | 120.3° | 120.0° |
| C13 | C11 | C10 | 118.6° | 120.0° |
| C11 | C13 | C42 | 120.4° | 120.2° |
| C11 | C13 | H5 | 119.8° | 119.9° |
| C11 | C10 | C9 | 118.3° | 120.6° |
| C11 | C10 | H3 | 120.9° | 119.7° |
| C13 | C42 | C7 | 122.0° | 120.4° |
| C13 | C42 | S5 | 130.0° | 131.1° |
| C42 | C13 | H5 | 119.8° | 119.9° |
| C10 | C9 | C7 | 121.9° | 120.4° |
| C9 | C10 | H3 | 120.9° | 119.7° |
| C10 | C9 | H39 | 119.1° | 119.8° |
| C7 | C42 | S5 | 108.0° | 108.5° |
| C42 | C7 | C9 | 118.8° | 118.4° |
| C42 | C7 | N3 | 113.4° | 112.9° |
| C42 | S5 | C2 | 96.0° | 90.5° |
| C9 | C7 | N3 | 127.8° | 128.7° |
| C7 | C9 | H39 | 119.1° | 119.8° |
| C7 | N3 | C2 | 113.6° | 117.9° |
| S5 | C2 | N3 | 108.9° | 110.4° |
| S5 | C2 | N8 | 125.2° | 124.8° |
| N3 | C2 | N8 | 125.9° | 124.8° |
| C2 | N8 | C43 | 121.3° | 120.0° |
| C2 | N8 | H41 | 106.4° | 120.0° |
| N8 | C43 | C45 | 109.4° | 109.5° |
| N8 | C43 | C44 | 109.3° | 109.5° |
| N8 | C43 | H30 | 110.0° | 109.4° |
| C43 | N8 | H41 | 106.4° | 120.0° |
| C45 | C43 | C44 | 109.8° | 109.5° |
| C45 | C43 | H30 | 109.2° | 109.5° |
| C43 | C45 | H34 | 109.5° | 109.4° |
| C43 | C45 | H35 | 109.5° | 109.5° |
| C43 | C45 | H36 | 109.5° | 109.5° |
| C44 | C43 | H30 | 109.2° | 109.5° |
| C43 | C44 | H31 | 109.5° | 109.4° |
| C43 | C44 | H32 | 109.4° | 109.5° |
| C43 | C44 | H33 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.8° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.4° | 109.5° |
| H10 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.4° | 109.5° |
| H13 | C23 | H15 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.4° |
| H16 | C24 | H17 | 109.5° | 109.5° |
| H22 | C35 | H23 | 109.5° | 109.9° |
| H24 | C36 | H25 | 109.5° | 110.5° |
| H27 | C38 | H28 | 109.4° | 109.5° |
| H31 | C44 | H32 | 109.5° | 109.4° |
| H31 | C44 | H33 | 109.5° | 109.5° |
| H32 | C44 | H33 | 109.5° | 109.5° |
| H34 | C45 | H35 | 109.4° | 109.5° |
| H34 | C45 | H36 | 109.5° | 109.5° |
| H35 | C45 | H36 | 109.5° | 109.5° |
| H37 | C6 | H38 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C33 | C37 | O34 | 124.3° | 112.9° |
| O4 | C33 | C37 | H21 | 119.9° | 126.6° |
| O4 | C33 | O34 | H21 | 124.8° | 123.5° |
| C33 | O4 | C6 | C1 | 56.9° | 62.9° |
| O4 | C33 | C37 | C36 | 168.3° | 73.5° |
| O4 | C33 | C37 | C32 | 50.3° | 47.0° |
| O4 | C33 | O34 | C35 | 173.7° | 74.2° |
| O4 | C33 | C37 | H26 | 74.3° | 169.7° |
| C33 | O4 | C6 | H37 | 63.3° | 56.8° |
| C33 | O4 | C6 | H38 | 177.0° | 177.3° |
| C6 | O4 | C33 | C37 | 50.2° | 54.9° |
| C6 | O4 | C33 | O34 | 65.4° | 165.2° |
| O4 | C6 | C1 | H37 | 120.2° | 119.7° |
| O4 | C6 | C1 | H38 | 120.1° | 119.8° |
| O4 | C6 | C1 | C32 | 62.0° | 61.2° |
| O4 | C6 | C1 | H1 | 178.4° | 179.2° |
| O4 | C6 | C1 | H2 | 57.5° | 58.4° |
| C6 | O4 | C33 | H21 | 169.6° | 71.5° |
| O4 | C6 | H37 | H38 | 119.5° | 120.6° |
| C37 | C33 | O34 | H21 | 114.9° | 120.5° |
| C33 | C37 | C36 | C32 | 118.2° | 120.9° |
| C33 | C37 | C36 | H26 | 117.6° | 116.8° |
| C33 | C37 | C32 | H26 | 124.6° | 122.6° |
| C33 | C37 | C32 | C1 | 59.0° | 50.3° |
| C37 | C33 | O34 | C35 | 53.4° | 41.9° |
| C33 | C37 | C36 | C35 | 18.7° | 22.7° |
| C33 | C37 | C32 | O31 | 57.2° | 170.6° |
| C33 | C37 | C32 | H20 | 179.4° | 70.1° |
| C33 | C37 | C36 | H24 | 137.8° | 141.3° |
| C33 | C37 | C36 | H25 | 100.4° | 95.9° |
| O34 | C33 | C37 | C36 | 43.9° | 39.4° |
| O34 | C33 | C37 | C32 | 74.1° | 159.9° |
| C33 | O34 | C35 | C36 | 40.2° | 27.5° |
| C33 | O34 | C35 | H22 | 79.0° | 91.8° |
| C33 | O34 | C35 | H23 | 159.4° | 147.0° |
| O34 | C33 | C37 | H26 | 161.4° | 77.5° |
| C6 | C1 | C32 | C37 | 62.8° | 56.7° |
| C6 | C1 | C32 | H1 | 119.5° | 119.6° |
| C6 | C1 | C32 | H2 | 119.5° | 119.6° |
| C6 | C1 | C32 | O31 | 55.9° | 177.0° |
| C6 | C1 | H1 | H2 | 121.3° | 120.8° |
| C6 | C1 | C32 | H20 | 177.0° | 63.6° |
| C1 | C6 | H37 | H38 | 119.6° | 120.4° |
| C36 | C37 | C32 | H26 | 124.2° | 122.4° |
| C36 | C37 | C32 | C1 | 170.1° | 64.7° |
| C37 | C36 | C35 | O34 | 12.0° | 1.7° |
| C37 | C36 | C35 | H24 | 119.1° | 118.5° |
| C37 | C36 | C35 | H25 | 119.1° | 118.6° |
| C36 | C37 | C32 | O31 | 53.9° | 55.6° |
| C36 | C37 | C32 | H20 | 69.4° | 174.9° |
| C36 | C37 | C33 | H21 | 71.8° | 160.0° |
| C37 | C36 | C35 | H22 | 107.2° | 117.7° |
| C37 | C36 | C35 | H23 | 131.3° | 121.3° |
| C37 | C36 | H24 | H25 | 122.5° | 122.9° |
| C37 | C32 | C1 | O31 | 118.7° | 120.3° |
| C37 | C32 | C1 | H20 | 120.2° | 120.4° |
| C32 | C37 | C36 | C35 | 99.4° | 143.6° |
| C37 | C32 | O31 | H20 | 122.4° | 119.3° |
| C37 | C32 | O31 | C29 | 132.8° | 148.8° |
| C37 | C32 | C1 | H1 | 177.6° | 176.3° |
| C37 | C32 | C1 | H2 | 56.7° | 62.9° |
| C32 | C37 | C33 | H21 | 170.1° | 79.5° |
| C32 | C37 | C36 | H24 | 19.7° | 97.8° |
| C32 | C37 | C36 | H25 | 141.4° | 25.0° |
| C1 | C32 | O31 | H20 | 120.3° | 119.4° |
| C1 | C32 | O31 | C29 | 109.8° | 90.0° |
| C32 | C1 | H1 | H2 | 121.4° | 120.7° |
| C1 | C32 | C37 | H26 | 65.6° | 172.9° |
| C32 | C1 | C6 | H37 | 58.1° | 58.5° |
| C32 | C1 | C6 | H38 | 177.8° | 178.9° |
| O34 | C35 | C36 | H22 | 119.2° | 119.4° |
| O34 | C35 | C36 | H23 | 119.2° | 119.6° |
| C35 | O34 | C33 | H21 | 61.5° | 162.4° |
| O34 | C35 | H22 | H23 | 122.3° | 121.3° |
| O34 | C35 | C36 | H24 | 107.1° | 116.9° |
| O34 | C35 | C36 | H25 | 131.1° | 120.3° |
| C36 | C35 | H22 | H23 | 122.3° | 121.0° |
| C35 | C36 | H24 | H25 | 122.6° | 122.9° |
| C35 | C36 | C37 | H26 | 136.3° | 94.0° |
| C32 | O31 | C29 | O30 | 14.8° | 0.1° |
| C32 | O31 | C29 | N28 | 166.9° | 180.0° |
| O31 | C32 | C1 | H1 | 63.6° | 63.4° |
| O31 | C32 | C1 | H2 | 175.4° | 57.4° |
| O31 | C32 | C37 | H26 | 178.2° | 66.8° |
| O31 | C29 | O30 | N28 | 178.2° | 179.9° |
| O31 | C29 | N28 | C27 | 178.9° | 179.9° |
| C29 | O31 | C32 | H20 | 10.5° | 29.4° |
| O31 | C29 | N28 | H40 | 1.1° | 0.0° |
| F47 | C40 | C41 | C15 | 179.9° | 179.7° |
| F47 | C40 | C41 | C39 | 179.5° | 180.0° |
| F47 | C40 | C15 | C14 | 179.8° | 180.0° |
| F47 | C40 | C15 | H6 | 0.1° | 0.1° |
| F47 | C40 | C41 | H29 | 0.4° | 0.3° |
| O30 | C29 | N28 | C27 | 2.8° | 0.0° |
| O30 | C29 | N28 | H40 | 177.2° | 179.9° |
| C29 | N28 | C27 | H40 | 180.0° | 179.9° |
| C29 | N28 | C27 | C25 | 120.9° | 155.0° |
| C29 | N28 | C27 | C38 | 120.8° | 85.0° |
| C29 | N28 | C27 | H19 | 1.0° | 35.0° |
| N28 | C27 | C25 | C38 | 116.5° | 120.0° |
| N28 | C27 | C25 | H19 | 122.5° | 120.0° |
| N28 | C27 | C38 | H19 | 120.4° | 120.0° |
| N28 | C27 | C38 | C14 | 57.3° | 65.0° |
| N28 | C27 | C25 | O26 | 69.2° | 65.0° |
| N28 | C27 | C25 | C24 | 171.0° | 175.0° |
| N28 | C27 | C25 | H18 | 51.2° | 55.0° |
| N28 | C27 | C38 | H27 | 62.4° | 175.0° |
| N28 | C27 | C38 | H28 | 177.2° | 55.0° |
| C40 | C41 | C39 | H29 | 180.0° | 179.7° |
| C41 | C40 | C15 | C14 | 0.1° | 0.4° |
| C40 | C41 | C39 | F46 | 179.9° | 180.0° |
| C40 | C41 | C39 | C12 | 0.3° | 0.1° |
| C41 | C40 | C15 | H6 | 180.0° | 179.7° |
| C15 | C40 | C41 | C39 | 0.4° | 0.3° |
| C40 | C15 | C14 | H6 | 180.0° | 179.9° |
| C40 | C15 | C14 | C12 | 0.2° | 0.1° |
| C40 | C15 | C14 | C38 | 179.7° | 179.9° |
| C15 | C40 | C41 | H29 | 179.7° | 180.0° |
| C41 | C39 | F46 | C12 | 179.6° | 179.9° |
| C41 | C39 | C12 | C14 | 0.0° | 0.3° |
| C41 | C39 | C12 | H4 | 180.0° | 180.0° |
| C15 | C14 | C38 | C27 | 103.4° | 90.0° |
| C15 | C14 | C12 | C39 | 0.3° | 0.3° |
| C15 | C14 | C12 | C38 | 179.5° | 180.0° |
| C15 | C14 | C12 | H4 | 179.7° | 180.0° |
| C15 | C14 | C38 | H27 | 16.4° | 30.0° |
| C15 | C14 | C38 | H28 | 136.8° | 150.0° |
| C25 | C27 | C38 | H19 | 120.9° | 120.1° |
| C25 | C27 | C38 | C14 | 176.1° | 175.0° |
| C27 | C25 | O26 | C24 | 120.2° | 120.0° |
| C27 | C25 | O26 | H18 | 119.4° | 120.0° |
| C27 | C25 | C24 | H18 | 119.8° | 119.9° |
| C27 | C25 | C24 | N19 | 69.2° | 173.7° |
| C27 | C25 | C24 | H16 | 50.8° | 53.7° |
| C27 | C25 | C24 | H17 | 170.7° | 66.3° |
| C25 | C27 | C38 | H27 | 56.3° | 55.0° |
| C25 | C27 | C38 | H28 | 64.1° | 65.0° |
| C25 | C27 | N28 | H40 | 59.1° | 25.0° |
| C27 | C25 | O26 | H42 | 180.0° | 56.1° |
| C27 | C38 | C14 | C12 | 76.1° | 90.0° |
| C27 | C38 | C14 | H27 | 119.8° | 119.9° |
| C27 | C38 | C14 | H28 | 119.8° | 120.0° |
| C38 | C27 | C25 | O26 | 47.3° | 55.0° |
| C38 | C27 | C25 | C24 | 72.5° | 65.1° |
| C38 | C27 | C25 | H18 | 167.7° | 175.0° |
| C27 | C38 | H27 | H28 | 120.6° | 120.0° |
| C38 | C27 | N28 | H40 | 59.1° | 95.0° |
| F46 | C39 | C12 | C14 | 179.6° | 179.8° |
| F46 | C39 | C12 | H4 | 0.4° | 0.1° |
| F46 | C39 | C41 | H29 | 0.1° | 0.2° |
| C39 | C12 | C14 | H4 | 180.0° | 179.7° |
| C39 | C12 | C14 | C38 | 179.7° | 179.7° |
| C12 | C39 | C41 | H29 | 179.7° | 179.7° |
| C12 | C14 | C15 | H6 | 179.7° | 180.0° |
| C12 | C14 | C38 | H27 | 164.1° | 150.1° |
| C12 | C14 | C38 | H28 | 43.7° | 30.0° |
| C38 | C14 | C12 | H4 | 0.2° | 0.0° |
| C38 | C14 | C15 | H6 | 0.3° | 0.0° |
| C14 | C38 | C27 | H19 | 63.0° | 55.0° |
| C14 | C38 | H27 | H28 | 120.6° | 120.0° |
| C22 | C21 | C23 | C20 | 120.9° | 120.0° |
| C22 | C21 | C23 | H9 | 119.5° | 120.0° |
| C22 | C21 | C20 | H9 | 119.6° | 119.9° |
| C22 | C21 | C20 | N19 | 57.6° | 174.0° |
| C22 | C21 | C20 | H7 | 177.8° | 66.0° |
| C22 | C21 | C20 | H8 | 62.5° | 54.0° |
| C21 | C22 | H10 | H11 | 120.0° | 120.0° |
| C21 | C22 | H10 | H12 | 120.0° | 119.9° |
| C21 | C22 | H11 | H12 | 120.0° | 119.9° |
| C22 | C21 | C23 | H13 | 180.0° | 172.4° |
| C22 | C21 | C23 | H14 | 60.0° | 52.4° |
| C22 | C21 | C23 | H15 | 60.0° | 67.6° |
| O26 | C25 | C24 | H18 | 121.4° | 120.0° |
| O26 | C25 | C24 | N19 | 172.0° | 66.3° |
| O26 | C25 | C24 | H16 | 67.9° | 173.7° |
| O26 | C25 | C24 | H17 | 52.0° | 53.7° |
| O26 | C25 | C27 | H19 | 168.2° | 175.0° |
| C25 | C24 | N19 | H16 | 120.1° | 120.0° |
| C25 | C24 | N19 | H17 | 120.0° | 120.0° |
| C25 | C24 | N19 | C20 | 110.5° | 84.3° |
| C25 | C24 | N19 | S16 | 123.2° | 95.6° |
| C25 | C24 | H16 | H17 | 119.9° | 120.0° |
| C24 | C25 | C27 | H19 | 48.4° | 55.0° |
| C24 | C25 | O26 | H42 | 59.8° | 64.0° |
| C23 | C21 | C20 | H9 | 119.6° | 120.1° |
| C23 | C21 | C20 | N19 | 178.4° | 66.0° |
| C23 | C21 | C20 | H7 | 61.5° | 54.0° |
| C23 | C21 | C20 | H8 | 58.2° | 174.0° |
| C23 | C21 | C22 | H10 | 180.0° | 60.0° |
| C23 | C21 | C22 | H11 | 60.0° | 180.0° |
| C23 | C21 | C22 | H12 | 60.0° | 60.0° |
| C21 | C23 | H13 | H14 | 120.0° | 120.0° |
| C21 | C23 | H13 | H15 | 120.0° | 120.1° |
| C21 | C23 | H14 | H15 | 120.0° | 120.0° |
| C21 | C20 | N19 | C24 | 92.0° | 86.9° |
| C21 | C20 | N19 | H7 | 120.1° | 120.0° |
| C21 | C20 | N19 | H8 | 120.1° | 120.0° |
| C21 | C20 | N19 | S16 | 142.7° | 93.2° |
| C21 | C20 | H7 | H8 | 119.5° | 120.1° |
| C20 | C21 | C22 | H10 | 59.2° | 179.9° |
| C20 | C21 | C22 | H11 | 60.8° | 60.0° |
| C20 | C21 | C22 | H12 | 179.2° | 60.0° |
| C20 | C21 | C23 | H13 | 59.2° | 67.7° |
| C20 | C21 | C23 | H14 | 179.1° | 172.4° |
| C20 | C21 | C23 | H15 | 60.9° | 52.4° |
| C24 | N19 | C20 | S16 | 125.3° | 179.9° |
| C24 | N19 | S16 | O18 | 157.2° | 25.8° |
| C24 | N19 | S16 | O17 | 36.0° | 158.8° |
| C24 | N19 | S16 | C11 | 82.0° | 87.7° |
| C24 | N19 | C20 | H7 | 28.2° | 33.1° |
| C24 | N19 | C20 | H8 | 147.9° | 153.1° |
| N19 | C24 | H16 | H17 | 119.8° | 120.0° |
| N19 | C24 | C25 | H18 | 50.6° | 53.7° |
| C20 | N19 | S16 | O18 | 76.9° | 154.1° |
| C20 | N19 | S16 | O17 | 161.8° | 21.2° |
| C20 | N19 | S16 | C11 | 43.9° | 92.4° |
| N19 | C20 | H7 | H8 | 119.5° | 120.0° |
| N19 | C20 | C21 | H9 | 62.0° | 54.0° |
| C20 | N19 | C24 | H16 | 129.5° | 35.7° |
| C20 | N19 | C24 | H17 | 9.6° | 155.7° |
| N19 | S16 | O18 | O17 | 118.7° | 123.0° |
| N19 | S16 | O18 | C11 | 123.2° | 114.0° |
| N19 | S16 | O17 | C11 | 121.1° | 114.1° |
| N19 | S16 | C11 | C13 | 90.4° | 84.4° |
| N19 | S16 | C11 | C10 | 89.8° | 95.6° |
| S16 | N19 | C20 | H7 | 97.1° | 146.8° |
| S16 | N19 | C20 | H8 | 22.6° | 26.8° |
| S16 | N19 | C24 | H16 | 3.1° | 144.3° |
| S16 | N19 | C24 | H17 | 116.8° | 24.4° |
| O18 | S16 | O17 | C11 | 118.8° | 122.9° |
| O18 | S16 | C11 | C13 | 31.1° | 29.1° |
| O18 | S16 | C11 | C10 | 148.8° | 150.9° |
| O17 | S16 | C11 | C13 | 151.7° | 162.0° |
| O17 | S16 | C11 | C10 | 28.1° | 18.0° |
| S16 | C11 | C13 | C10 | 179.8° | 180.0° |
| S16 | C11 | C13 | C42 | 179.9° | 180.0° |
| S16 | C11 | C10 | C9 | 179.9° | 180.0° |
| S16 | C11 | C10 | H3 | 0.1° | 0.3° |
| S16 | C11 | C13 | H5 | 0.1° | 0.0° |
| C11 | C13 | C42 | H5 | 180.0° | 180.0° |
| C13 | C11 | C10 | C9 | 0.3° | 0.0° |
| C11 | C13 | C42 | C7 | 0.2° | 0.0° |
| C11 | C13 | C42 | S5 | 179.9° | 180.0° |
| C13 | C11 | C10 | H3 | 179.8° | 179.7° |
| C10 | C11 | C13 | C42 | 0.1° | 0.0° |
| C11 | C10 | C9 | H3 | 180.0° | 179.7° |
| C11 | C10 | C9 | C7 | 0.2° | 0.0° |
| C10 | C11 | C13 | H5 | 179.9° | 180.0° |
| C11 | C10 | C9 | H39 | 179.8° | 179.7° |
| C13 | C42 | C7 | S5 | 179.8° | 180.0° |
| C13 | C42 | C7 | C9 | 0.2° | 0.0° |
| C13 | C42 | C7 | N3 | 180.0° | 179.9° |
| C13 | C42 | S5 | C2 | 180.0° | 180.0° |
| C10 | C9 | C7 | C42 | 0.0° | 0.0° |
| C10 | C9 | C7 | H39 | 180.0° | 179.7° |
| C10 | C9 | C7 | N3 | 179.7° | 179.9° |
| C42 | C7 | C9 | N3 | 179.7° | 179.9° |
| C7 | C42 | S5 | C2 | 0.2° | 0.0° |
| C42 | C7 | N3 | C2 | 0.1° | 0.0° |
| C7 | C42 | C13 | H5 | 179.8° | 180.0° |
| C42 | C7 | C9 | H39 | 180.0° | 179.8° |
| S5 | C42 | C7 | C9 | 180.0° | 180.0° |
| S5 | C42 | C7 | N3 | 0.2° | 0.1° |
| C42 | S5 | C2 | N3 | 0.2° | 0.0° |
| C42 | S5 | C2 | N8 | 179.9° | 180.0° |
| S5 | C42 | C13 | H5 | 0.1° | 0.0° |
| C9 | C7 | N3 | C2 | 179.8° | 180.0° |
| C7 | C9 | C10 | H3 | 179.8° | 179.7° |
| C7 | N3 | C2 | S5 | 0.1° | 0.0° |
| C7 | N3 | C2 | N8 | 179.8° | 180.0° |
| N3 | C7 | C9 | H39 | 0.2° | 0.3° |
| S5 | C2 | N3 | N8 | 179.7° | 180.0° |
| S5 | C2 | N8 | C43 | 3.6° | 180.0° |
| S5 | C2 | N8 | H41 | 125.2° | 0.1° |
| N3 | C2 | N8 | C43 | 176.8° | 0.0° |
| N3 | C2 | N8 | H41 | 55.1° | 179.9° |
| C2 | N8 | C43 | H41 | 121.6° | 179.9° |
| C2 | N8 | C43 | C45 | 97.8° | 155.0° |
| C2 | N8 | C43 | C44 | 141.9° | 85.0° |
| C2 | N8 | C43 | H30 | 22.1° | 35.0° |
| N8 | C43 | C45 | C44 | 120.0° | 120.0° |
| N8 | C43 | C45 | H30 | 120.4° | 119.9° |
| N8 | C43 | C44 | H30 | 120.4° | 119.9° |
| N8 | C43 | C44 | H31 | 180.0° | 179.9° |
| N8 | C43 | C44 | H32 | 60.0° | 60.0° |
| N8 | C43 | C44 | H33 | 60.0° | 60.0° |
| N8 | C43 | C45 | H34 | 180.0° | 60.0° |
| N8 | C43 | C45 | H35 | 60.0° | 60.0° |
| N8 | C43 | C45 | H36 | 60.0° | 180.0° |
| C45 | C43 | C44 | H30 | 119.6° | 120.0° |
| C45 | C43 | C44 | H31 | 60.0° | 60.0° |
| C45 | C43 | C44 | H32 | 180.0° | 180.0° |
| C45 | C43 | C44 | H33 | 60.0° | 60.0° |
| C43 | C45 | H34 | H35 | 120.0° | 120.0° |
| C43 | C45 | H34 | H36 | 120.0° | 120.0° |
| C43 | C45 | H35 | H36 | 120.0° | 120.0° |
| C45 | C43 | N8 | H41 | 140.5° | 25.1° |
| C43 | C44 | H31 | H32 | 120.0° | 120.0° |
| C43 | C44 | H31 | H33 | 120.0° | 120.0° |
| C43 | C44 | H32 | H33 | 120.0° | 120.0° |
| C44 | C43 | C45 | H34 | 60.0° | 60.0° |
| C44 | C43 | C45 | H35 | 60.0° | 180.0° |
| C44 | C43 | C45 | H36 | 180.0° | 60.0° |
| C44 | C43 | N8 | H41 | 20.3° | 95.0° |
| H1 | C1 | C32 | H20 | 57.5° | 55.9° |
| H1 | C1 | C6 | H37 | 61.4° | 61.1° |
| H1 | C1 | C6 | H38 | 58.3° | 59.3° |
| H2 | C1 | C32 | H20 | 63.5° | 176.7° |
| H2 | C1 | C6 | H37 | 177.7° | 178.1° |
| H2 | C1 | C6 | H38 | 62.6° | 61.5° |
| H3 | C10 | C9 | H39 | 0.2° | 0.0° |
| H7 | C20 | C21 | H9 | 58.1° | 174.0° |
| H8 | C20 | C21 | H9 | 177.8° | 65.9° |
| H9 | C21 | C22 | H10 | 60.5° | 60.1° |
| H9 | C21 | C22 | H11 | 179.5° | 60.0° |
| H9 | C21 | C22 | H12 | 59.5° | 180.0° |
| H9 | C21 | C23 | H13 | 60.4° | 52.4° |
| H9 | C21 | C23 | H14 | 59.5° | 67.6° |
| H9 | C21 | C23 | H15 | 179.5° | 172.4° |
| H10 | C22 | H11 | H12 | 120.0° | 120.0° |
| H13 | C23 | H14 | H15 | 120.0° | 120.0° |
| H16 | C24 | C25 | H18 | 170.6° | 66.3° |
| H17 | C24 | C25 | H18 | 69.4° | 173.7° |
| H18 | C25 | C27 | H19 | 71.4° | 65.0° |
| H18 | C25 | O26 | H42 | 60.6° | 176.1° |
| H19 | C27 | C38 | H27 | 177.2° | 65.0° |
| H19 | C27 | C38 | H28 | 56.8° | 175.0° |
| H19 | C27 | N28 | H40 | 179.0° | 145.0° |
| H20 | C32 | C37 | H26 | 54.8° | 52.5° |
| H21 | C33 | C37 | H26 | 45.6° | 43.1° |
| H22 | C35 | C36 | H24 | 133.7° | 123.8° |
| H22 | C35 | C36 | H25 | 11.9° | 0.9° |
| H23 | C35 | C36 | H24 | 12.2° | 2.8° |
| H23 | C35 | C36 | H25 | 109.6° | 120.1° |
| H24 | C36 | C37 | H26 | 104.6° | 24.6° |
| H25 | C36 | C37 | H26 | 17.2° | 147.4° |
| H30 | C43 | C44 | H31 | 59.6° | 60.0° |
| H30 | C43 | C44 | H32 | 60.4° | 59.9° |
| H30 | C43 | C44 | H33 | 179.6° | 179.9° |
| H30 | C43 | C45 | H34 | 59.6° | 180.0° |
| H30 | C43 | C45 | H35 | 179.6° | 60.0° |
| H30 | C43 | C45 | H36 | 60.4° | 60.0° |
| H30 | C43 | N8 | H41 | 99.6° | 145.1° |
| H31 | C44 | H32 | H33 | 120.0° | 120.0° |
| H34 | C45 | H35 | H36 | 120.0° | 120.0° |
