YLK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| C14 | C12 | sing | 1.53Å | 1.54Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| O16 | S15 | doub | 1.42Å | 1.42Å | |
| C12 | S15 | sing | 1.82Å | 1.82Å | |
| C12 | C9 | sing | 1.53Å | 1.54Å | |
| O20 | C19 | doub | 1.22Å | 1.23Å | |
| C3 | C5 | sing | 1.51Å | 1.52Å | |
| C3 | C46 | sing | 1.52Å | 1.55Å | |
| C7 | C5 | doub | 1.31Å | 1.32Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| S15 | O17 | doub | 1.42Å | 1.43Å | |
| S15 | N18 | sing | 1.66Å | 1.64Å | |
| C5 | F6 | sing | 1.35Å | 1.35Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C19 | N18 | sing | 1.36Å | 1.35Å | |
| C19 | C21 | sing | 1.48Å | 1.47Å | |
| C46 | O45 | sing | 1.44Å | 1.43Å | |
| C46 | C41 | sing | 1.54Å | 1.54Å | |
| O45 | C44 | sing | 1.43Å | 1.42Å | |
| C21 | C49 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C49 | C48 | sing | 1.38Å | 1.40Å | Aromatic |
| C41 | C40 | sing | 1.52Å | 1.52Å | |
| C41 | C43 | sing | 1.54Å | 1.53Å | |
| C40 | N39 | sing | 1.49Å | 1.48Å | |
| C44 | C43 | sing | 1.54Å | 1.53Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C48 | N39 | sing | 1.43Å | 1.42Å | |
| C48 | C24 | doub | 1.39Å | 1.43Å | Aromatic |
| N39 | C38 | sing | 1.49Å | 1.45Å | |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.36Å | |
| C28 | C29 | sing | 1.52Å | 1.54Å | |
| C28 | C27 | sing | 1.52Å | 1.56Å | |
| C38 | C27 | sing | 1.53Å | 1.54Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C26 | O25 | sing | 1.43Å | 1.44Å | |
| C26 | C27 | sing | 1.55Å | 1.55Å | |
| C27 | C37 | sing | 1.50Å | 1.52Å | |
| C30 | C31 | sing | 1.51Å | 1.51Å | |
| C37 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | C36 | sing | 1.39Å | 1.42Å | Aromatic |
| C31 | C32 | sing | 1.39Å | 1.39Å | Aromatic |
| C36 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C33 | CL34 | sing | 1.74Å | 1.71Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.10Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.08Å | 1.08Å | |
| C35 | H16 | sing | 1.08Å | 1.08Å | |
| C36 | H17 | sing | 1.08Å | 1.08Å | |
| C38 | H18 | sing | 1.09Å | 1.10Å | |
| C38 | H19 | sing | 1.09Å | 1.10Å | |
| C40 | H20 | sing | 1.09Å | 1.10Å | |
| C40 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| N18 | H26 | sing | 0.97Å | 1.00Å | |
| C22 | H27 | sing | 1.08Å | 1.08Å | |
| C26 | H28 | sing | 1.09Å | 1.10Å | |
| C26 | H29 | sing | 1.09Å | 1.10Å | |
| C28 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H31 | sing | 1.10Å | 1.10Å | |
| C29 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C41 | H34 | sing | 1.09Å | 1.10Å | |
| C43 | H35 | sing | 1.09Å | 1.10Å | |
| C43 | H36 | sing | 1.09Å | 1.10Å | |
| C44 | H37 | sing | 1.09Å | 1.10Å | |
| C44 | H38 | sing | 1.09Å | 1.10Å | |
| C46 | H39 | sing | 1.10Å | 1.10Å | |
| C49 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 118.1° | 114.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.5° | 109.5° |
| C14 | C12 | S15 | 110.1° | 109.2° |
| C14 | C12 | C9 | 114.9° | 109.4° |
| C14 | C12 | H11 | 106.6° | 109.1° |
| C12 | C14 | H23 | 109.5° | 109.5° |
| C12 | C14 | H24 | 109.5° | 109.5° |
| C12 | C14 | H25 | 109.5° | 109.4° |
| O2 | C3 | C5 | 108.2° | 109.7° |
| O2 | C3 | C46 | 107.1° | 111.2° |
| O2 | C3 | H4 | 110.3° | 108.1° |
| O16 | S15 | C12 | 111.6° | 110.2° |
| O16 | S15 | O17 | 118.9° | 120.6° |
| O16 | S15 | N18 | 105.0° | 104.4° |
| S15 | C12 | C9 | 113.6° | 110.2° |
| C12 | S15 | O17 | 110.9° | 110.9° |
| C12 | S15 | N18 | 107.8° | 104.5° |
| S15 | C12 | H11 | 104.1° | 109.3° |
| C12 | C9 | C8 | 115.6° | 109.6° |
| C12 | C9 | C11 | 115.1° | 109.3° |
| C9 | C12 | H11 | 106.6° | 109.5° |
| C12 | C9 | H22 | 104.5° | 110.3° |
| O20 | C19 | N18 | 122.6° | 121.3° |
| O20 | C19 | C21 | 119.1° | 120.7° |
| C5 | C3 | C46 | 113.6° | 111.3° |
| C3 | C5 | C7 | 120.7° | 121.0° |
| C3 | C5 | F6 | 118.7° | 119.3° |
| C5 | C3 | H4 | 109.0° | 108.1° |
| C3 | C46 | O45 | 109.6° | 109.6° |
| C3 | C46 | C41 | 114.9° | 112.5° |
| C46 | C3 | H4 | 108.6° | 108.4° |
| C3 | C46 | H39 | 107.7° | 109.9° |
| C5 | C7 | C8 | 122.7° | 120.9° |
| C7 | C5 | F6 | 120.6° | 119.7° |
| C5 | C7 | H5 | 118.6° | 119.9° |
| C7 | C8 | C9 | 111.8° | 110.6° |
| C8 | C7 | H5 | 118.6° | 119.3° |
| C7 | C8 | H6 | 108.9° | 109.0° |
| C7 | C8 | H7 | 108.9° | 109.3° |
| O17 | S15 | N18 | 101.4° | 104.6° |
| S15 | N18 | C19 | 123.8° | 120.0° |
| S15 | N18 | H26 | 118.1° | 120.2° |
| C8 | C9 | C11 | 111.1° | 109.2° |
| C9 | C8 | H6 | 108.9° | 109.4° |
| C9 | C8 | H7 | 108.9° | 109.4° |
| C8 | C9 | H22 | 104.5° | 108.8° |
| C9 | C11 | H8 | 109.5° | 109.5° |
| C9 | C11 | H9 | 109.5° | 109.5° |
| C9 | C11 | H10 | 109.5° | 109.5° |
| C11 | C9 | H22 | 104.5° | 109.6° |
| N18 | C19 | C21 | 118.2° | 118.0° |
| C19 | N18 | H26 | 118.1° | 119.8° |
| C19 | C21 | C49 | 117.9° | 119.2° |
| C19 | C21 | C22 | 122.0° | 121.1° |
| O45 | C46 | C41 | 107.4° | 108.3° |
| C46 | O45 | C44 | 111.5° | 109.6° |
| O45 | C46 | H39 | 109.3° | 107.9° |
| C46 | C41 | C40 | 115.3° | 110.0° |
| C46 | C41 | C43 | 105.0° | 105.0° |
| C46 | C41 | H34 | 106.2° | 110.8° |
| C41 | C46 | H39 | 107.8° | 108.6° |
| O45 | C44 | C43 | 107.6° | 107.1° |
| O45 | C44 | H37 | 109.9° | 110.0° |
| O45 | C44 | H38 | 110.0° | 110.0° |
| C49 | C21 | C22 | 120.0° | 119.7° |
| C21 | C49 | C48 | 123.7° | 120.8° |
| C21 | C49 | H40 | 118.1° | 117.5° |
| C21 | C22 | C23 | 118.0° | 119.4° |
| C21 | C22 | H27 | 121.0° | 120.4° |
| C49 | C48 | N39 | 124.1° | 119.1° |
| C49 | C48 | C24 | 114.8° | 118.9° |
| C48 | C49 | H40 | 118.1° | 121.7° |
| C40 | C41 | C43 | 116.8° | 112.3° |
| C41 | C40 | N39 | 117.1° | 114.0° |
| C41 | C40 | H20 | 107.6° | 109.0° |
| C41 | C40 | H21 | 107.5° | 107.4° |
| C40 | C41 | H34 | 106.5° | 109.6° |
| C41 | C43 | C44 | 104.5° | 103.9° |
| C43 | C41 | H34 | 106.4° | 109.1° |
| C41 | C43 | H35 | 110.7° | 110.4° |
| C41 | C43 | H36 | 110.7° | 110.6° |
| C40 | N39 | C48 | 120.0° | 103.8° |
| C40 | N39 | C38 | 116.6° | 107.3° |
| N39 | C40 | H20 | 107.5° | 108.7° |
| N39 | C40 | H21 | 107.6° | 107.7° |
| C44 | C43 | H35 | 110.7° | 109.9° |
| C44 | C43 | H36 | 110.7° | 110.4° |
| C43 | C44 | H37 | 110.0° | 109.7° |
| C43 | C44 | H38 | 109.9° | 109.7° |
| C22 | C23 | C24 | 121.5° | 120.7° |
| C22 | C23 | H12 | 119.3° | 119.7° |
| C23 | C22 | H27 | 121.0° | 120.2° |
| N39 | C48 | C24 | 120.9° | 122.0° |
| C48 | N39 | C38 | 123.0° | 106.6° |
| C48 | C24 | C23 | 121.9° | 120.5° |
| C48 | C24 | O25 | 123.7° | 122.0° |
| N39 | C38 | C27 | 118.0° | 110.2° |
| N39 | C38 | H18 | 107.3° | 109.0° |
| N39 | C38 | H19 | 107.3° | 108.1° |
| C23 | C24 | O25 | 114.4° | 117.5° |
| C24 | C23 | H12 | 119.2° | 119.6° |
| C24 | O25 | C26 | 119.5° | 116.1° |
| C29 | C28 | C27 | 114.3° | 112.4° |
| C28 | C29 | C30 | 109.3° | 109.4° |
| C29 | C28 | H30 | 108.2° | 109.4° |
| C29 | C28 | H31 | 108.3° | 108.7° |
| C28 | C29 | H32 | 109.5° | 109.6° |
| C28 | C29 | H33 | 109.5° | 110.1° |
| C28 | C27 | C38 | 107.7° | 111.5° |
| C28 | C27 | C26 | 106.7° | 106.9° |
| C28 | C27 | C37 | 112.1° | 113.0° |
| C27 | C28 | H30 | 108.3° | 109.7° |
| C27 | C28 | H31 | 108.2° | 108.7° |
| C38 | C27 | C26 | 111.5° | 107.3° |
| C38 | C27 | C37 | 107.7° | 110.6° |
| C27 | C38 | H18 | 107.3° | 110.0° |
| C27 | C38 | H19 | 107.3° | 109.7° |
| C29 | C30 | C31 | 112.6° | 108.8° |
| C29 | C30 | H13 | 108.7° | 109.5° |
| C29 | C30 | H14 | 108.7° | 109.4° |
| C30 | C29 | H32 | 109.5° | 109.3° |
| C30 | C29 | H33 | 109.5° | 108.8° |
| O25 | C26 | C27 | 110.6° | 106.5° |
| O25 | C26 | H28 | 109.2° | 110.1° |
| O25 | C26 | H29 | 109.2° | 110.2° |
| C26 | C27 | C37 | 111.1° | 107.2° |
| C27 | C26 | H28 | 109.2° | 109.6° |
| C27 | C26 | H29 | 109.2° | 109.7° |
| C27 | C37 | C31 | 121.7° | 123.6° |
| C27 | C37 | C36 | 120.7° | 117.5° |
| C30 | C31 | C37 | 123.7° | 121.5° |
| C30 | C31 | C32 | 116.0° | 118.0° |
| C31 | C30 | H13 | 108.7° | 109.6° |
| C31 | C30 | H14 | 108.7° | 109.6° |
| C31 | C37 | C36 | 117.6° | 118.9° |
| C37 | C31 | C32 | 120.4° | 120.5° |
| C37 | C36 | C35 | 121.6° | 120.7° |
| C37 | C36 | H17 | 119.2° | 119.7° |
| C31 | C32 | C33 | 120.3° | 120.3° |
| C31 | C32 | H15 | 119.8° | 119.9° |
| C36 | C35 | C33 | 119.6° | 120.0° |
| C36 | C35 | H16 | 120.2° | 120.0° |
| C35 | C36 | H17 | 119.2° | 119.6° |
| C32 | C33 | C35 | 120.6° | 119.6° |
| C32 | C33 | CL34 | 121.4° | 120.2° |
| C33 | C32 | H15 | 119.8° | 119.8° |
| C35 | C33 | CL34 | 118.0° | 120.3° |
| C33 | C35 | H16 | 120.2° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.2° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.4° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H13 | C30 | H14 | 109.5° | 110.0° |
| H18 | C38 | H19 | 109.4° | 109.8° |
| H20 | C40 | H21 | 109.4° | 110.0° |
| H23 | C14 | H24 | 109.4° | 109.5° |
| H23 | C14 | H25 | 109.5° | 109.5° |
| H24 | C14 | H25 | 109.5° | 109.4° |
| H28 | C26 | H29 | 109.5° | 110.6° |
| H30 | C28 | H31 | 109.5° | 107.9° |
| H32 | C29 | H33 | 109.5° | 109.5° |
| H35 | C43 | H36 | 109.5° | 111.4° |
| H37 | C44 | H38 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C5 | 73.1° | 90.0° |
| C1 | O2 | C3 | C46 | 164.1° | 146.4° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | O2 | C3 | H4 | 46.0° | 27.6° |
| C14 | C12 | S15 | O16 | 70.4° | 86.7° |
| C14 | C12 | S15 | C9 | 130.5° | 120.2° |
| C14 | C12 | S15 | H11 | 113.9° | 119.4° |
| C14 | C12 | C9 | H11 | 117.9° | 119.6° |
| C14 | C12 | S15 | O17 | 64.6° | 49.5° |
| C14 | C12 | S15 | N18 | 174.8° | 161.7° |
| C14 | C12 | C9 | C8 | 77.7° | 78.1° |
| C14 | C12 | C9 | C11 | 54.0° | 41.6° |
| C14 | C12 | C9 | H22 | 168.0° | 162.1° |
| C12 | C14 | H23 | H24 | 120.0° | 120.0° |
| C12 | C14 | H23 | H25 | 120.0° | 120.0° |
| C12 | C14 | H24 | H25 | 120.0° | 119.9° |
| O2 | C3 | C5 | C46 | 118.7° | 123.5° |
| O2 | C3 | C5 | H4 | 120.0° | 117.6° |
| O2 | C3 | C46 | H4 | 119.1° | 118.6° |
| O2 | C3 | C5 | C7 | 114.0° | 165.0° |
| O2 | C3 | C5 | F6 | 64.8° | 15.6° |
| O2 | C3 | C46 | O45 | 63.4° | 96.2° |
| O2 | C3 | C46 | C41 | 175.6° | 24.3° |
| C3 | O2 | C1 | H1 | 180.0° | 180.0° |
| C3 | O2 | C1 | H2 | 60.0° | 60.0° |
| C3 | O2 | C1 | H3 | 60.0° | 60.1° |
| O2 | C3 | C46 | H39 | 55.5° | 145.4° |
| O16 | S15 | C12 | O17 | 135.1° | 136.2° |
| O16 | S15 | C12 | N18 | 114.8° | 111.6° |
| O16 | S15 | C12 | C9 | 159.0° | 153.0° |
| O16 | S15 | O17 | N18 | 114.3° | 116.9° |
| O16 | S15 | N18 | C19 | 55.6° | 31.3° |
| O16 | S15 | C12 | H11 | 43.5° | 32.6° |
| O16 | S15 | N18 | H26 | 124.4° | 150.0° |
| S15 | C12 | C9 | H11 | 114.0° | 120.3° |
| C12 | S15 | O17 | N18 | 114.3° | 112.1° |
| S15 | C12 | C9 | C8 | 154.2° | 161.8° |
| S15 | C12 | C9 | C11 | 74.1° | 78.6° |
| C12 | S15 | N18 | C19 | 63.5° | 147.1° |
| S15 | C12 | C9 | H22 | 39.9° | 42.0° |
| S15 | C12 | C14 | H23 | 180.0° | 60.0° |
| S15 | C12 | C14 | H24 | 60.0° | 179.9° |
| S15 | C12 | C14 | H25 | 60.0° | 60.0° |
| C12 | S15 | N18 | H26 | 116.5° | 34.3° |
| C12 | C9 | C8 | C7 | 72.8° | 132.5° |
| C9 | C12 | S15 | O17 | 65.9° | 70.7° |
| C9 | C12 | S15 | N18 | 44.3° | 41.4° |
| C12 | C9 | C8 | C11 | 133.6° | 119.7° |
| C12 | C9 | C8 | H22 | 114.2° | 120.7° |
| C12 | C9 | C11 | H22 | 114.0° | 121.0° |
| C12 | C9 | C8 | H6 | 47.5° | 12.5° |
| C12 | C9 | C8 | H7 | 166.8° | 107.0° |
| C12 | C9 | C11 | H8 | 180.0° | 179.9° |
| C12 | C9 | C11 | H9 | 60.0° | 60.1° |
| C12 | C9 | C11 | H10 | 60.0° | 59.9° |
| C9 | C12 | C14 | H23 | 50.2° | 179.2° |
| C9 | C12 | C14 | H24 | 69.8° | 59.2° |
| C9 | C12 | C14 | H25 | 170.2° | 60.7° |
| O20 | C19 | N18 | S15 | 1.3° | 9.1° |
| O20 | C19 | N18 | C21 | 176.0° | 179.8° |
| O20 | C19 | C21 | C49 | 50.2° | 177.6° |
| O20 | C19 | C21 | C22 | 133.9° | 2.6° |
| O20 | C19 | N18 | H26 | 178.7° | 169.6° |
| C5 | C3 | C46 | H4 | 121.5° | 118.7° |
| C3 | C5 | C7 | F6 | 178.8° | 179.5° |
| C3 | C5 | C7 | C8 | 179.4° | 178.8° |
| C5 | C3 | C46 | O45 | 56.0° | 141.1° |
| C5 | C3 | C46 | C41 | 65.0° | 98.3° |
| C3 | C5 | C7 | H5 | 0.6° | 0.9° |
| C5 | C3 | C46 | H39 | 174.9° | 22.8° |
| C46 | C3 | C5 | C7 | 127.2° | 41.5° |
| C46 | C3 | C5 | F6 | 54.0° | 139.0° |
| C3 | C46 | O45 | C41 | 125.5° | 123.1° |
| C3 | C46 | O45 | H39 | 117.9° | 119.6° |
| C3 | C46 | C41 | H39 | 120.1° | 121.9° |
| C3 | C46 | O45 | C44 | 122.6° | 108.8° |
| C3 | C46 | C41 | C40 | 97.9° | 116.0° |
| C3 | C46 | C41 | C43 | 132.2° | 122.9° |
| C3 | C46 | C41 | H34 | 19.7° | 5.3° |
| C5 | C7 | C8 | H5 | 180.0° | 179.7° |
| C5 | C7 | C8 | C9 | 148.1° | 81.2° |
| C7 | C5 | C3 | H4 | 5.9° | 77.4° |
| C5 | C7 | C8 | H6 | 91.6° | 158.6° |
| C5 | C7 | C8 | H7 | 27.7° | 39.3° |
| C8 | C7 | C5 | F6 | 0.7° | 0.7° |
| C7 | C8 | C9 | H6 | 120.3° | 120.0° |
| C7 | C8 | C9 | H7 | 120.3° | 120.4° |
| C7 | C8 | C9 | C11 | 153.5° | 107.8° |
| C7 | C8 | H6 | H7 | 118.9° | 119.4° |
| C7 | C8 | C9 | H22 | 41.4° | 11.8° |
| O17 | S15 | N18 | C19 | 179.9° | 96.3° |
| O17 | S15 | C12 | H11 | 178.5° | 168.9° |
| O17 | S15 | N18 | H26 | 0.1° | 82.3° |
| S15 | N18 | C19 | H26 | 180.0° | 178.7° |
| S15 | N18 | C19 | C21 | 177.3° | 171.1° |
| N18 | S15 | C12 | H11 | 71.3° | 79.0° |
| F6 | C5 | C3 | H4 | 175.3° | 102.0° |
| F6 | C5 | C7 | H5 | 179.3° | 179.6° |
| C8 | C9 | C11 | H22 | 112.1° | 119.1° |
| C9 | C8 | C7 | H5 | 31.9° | 99.1° |
| C9 | C8 | H6 | H7 | 119.0° | 119.6° |
| C8 | C9 | C11 | H8 | 46.1° | 60.0° |
| C8 | C9 | C11 | H9 | 166.1° | 180.0° |
| C8 | C9 | C11 | H10 | 73.9° | 60.0° |
| C8 | C9 | C12 | H11 | 40.1° | 41.5° |
| C11 | C9 | C8 | H6 | 86.1° | 132.2° |
| C11 | C9 | C8 | H7 | 33.2° | 12.6° |
| C9 | C11 | H8 | H9 | 120.0° | 120.0° |
| C9 | C11 | H8 | H10 | 120.0° | 120.0° |
| C9 | C11 | H9 | H10 | 120.0° | 120.0° |
| C11 | C9 | C12 | H11 | 171.9° | 161.1° |
| N18 | C19 | C21 | C49 | 125.9° | 2.6° |
| N18 | C19 | C21 | C22 | 50.0° | 177.2° |
| C19 | C21 | C49 | C22 | 176.0° | 179.8° |
| C19 | C21 | C49 | C48 | 178.7° | 178.0° |
| C19 | C21 | C22 | C23 | 177.4° | 179.1° |
| C21 | C19 | N18 | H26 | 2.7° | 10.2° |
| C19 | C21 | C22 | H27 | 2.5° | 0.9° |
| C19 | C21 | C49 | H40 | 1.3° | 2.9° |
| O45 | C46 | C41 | H39 | 117.7° | 116.9° |
| O45 | C46 | C41 | C40 | 139.8° | 122.7° |
| O45 | C46 | C41 | C43 | 9.9° | 1.6° |
| C46 | O45 | C44 | C43 | 14.6° | 24.5° |
| O45 | C46 | C3 | H4 | 177.5° | 22.4° |
| O45 | C46 | C41 | H34 | 102.5° | 116.0° |
| C46 | O45 | C44 | H37 | 105.1° | 143.7° |
| C46 | O45 | C44 | H38 | 134.3° | 94.7° |
| C41 | C46 | O45 | C44 | 2.8° | 14.3° |
| C46 | C41 | C40 | C43 | 123.9° | 116.5° |
| C46 | C41 | C40 | H34 | 117.5° | 122.0° |
| C46 | C41 | C43 | H34 | 112.3° | 118.8° |
| C46 | C41 | C40 | N39 | 172.5° | 124.2° |
| C46 | C41 | C43 | C44 | 17.8° | 15.4° |
| C41 | C46 | C3 | H4 | 56.5° | 142.9° |
| C46 | C41 | C40 | H20 | 66.4° | 114.2° |
| C46 | C41 | C40 | H21 | 51.4° | 5.0° |
| C46 | C41 | C43 | H35 | 101.4° | 102.5° |
| C46 | C41 | C43 | H36 | 137.0° | 133.8° |
| O45 | C44 | C43 | C41 | 20.1° | 24.4° |
| O45 | C44 | C43 | H37 | 119.7° | 119.4° |
| O45 | C44 | C43 | H38 | 119.7° | 119.3° |
| O45 | C44 | C43 | H35 | 99.1° | 93.8° |
| O45 | C44 | C43 | H36 | 139.3° | 143.0° |
| O45 | C44 | H37 | H38 | 120.9° | 121.5° |
| C44 | O45 | C46 | H39 | 119.5° | 131.6° |
| C21 | C49 | C48 | H40 | 180.0° | 179.1° |
| C49 | C21 | C22 | C23 | 1.7° | 1.1° |
| C21 | C49 | C48 | N39 | 178.2° | 178.1° |
| C21 | C49 | C48 | C24 | 2.5° | 1.8° |
| C49 | C21 | C22 | H27 | 178.3° | 178.8° |
| C22 | C21 | C49 | C48 | 2.8° | 2.2° |
| C21 | C22 | C23 | H27 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.4° |
| C21 | C22 | C23 | H12 | 179.5° | 179.7° |
| C22 | C21 | C49 | H40 | 177.2° | 176.9° |
| C49 | C48 | N39 | C40 | 16.0° | 3.8° |
| C49 | C48 | N39 | C24 | 175.5° | 179.8° |
| C49 | C48 | N39 | C38 | 156.6° | 116.9° |
| C49 | C48 | C24 | C23 | 1.2° | 0.2° |
| C49 | C48 | C24 | O25 | 179.6° | 179.4° |
| C40 | C41 | C43 | H34 | 118.7° | 121.7° |
| C41 | C40 | N39 | H20 | 121.1° | 121.8° |
| C41 | C40 | N39 | H21 | 121.1° | 119.1° |
| C40 | C41 | C43 | C44 | 146.9° | 134.9° |
| C41 | C40 | N39 | C48 | 82.3° | 176.3° |
| C41 | C40 | N39 | C38 | 90.7° | 71.1° |
| C41 | C40 | H20 | H21 | 116.5° | 117.5° |
| C40 | C41 | C43 | H35 | 27.6° | 17.1° |
| C40 | C41 | C43 | H36 | 93.9° | 106.6° |
| C40 | C41 | C46 | H39 | 22.2° | 5.8° |
| C43 | C41 | C40 | N39 | 63.6° | 7.7° |
| C41 | C43 | C44 | H35 | 119.2° | 118.2° |
| C41 | C43 | C44 | H36 | 119.2° | 118.6° |
| C43 | C41 | C40 | H20 | 57.5° | 129.3° |
| C43 | C41 | C40 | H21 | 175.3° | 111.6° |
| C41 | C43 | H35 | H36 | 122.3° | 123.2° |
| C41 | C43 | C44 | H37 | 99.6° | 143.8° |
| C41 | C43 | C44 | H38 | 139.8° | 94.9° |
| C43 | C41 | C46 | H39 | 107.8° | 115.2° |
| C40 | N39 | C48 | C38 | 172.6° | 113.1° |
| C40 | N39 | C48 | C24 | 168.5° | 176.4° |
| C40 | N39 | C38 | C27 | 115.5° | 160.6° |
| C40 | N39 | C38 | H18 | 123.3° | 39.9° |
| C40 | N39 | C38 | H19 | 5.7° | 79.5° |
| N39 | C40 | H20 | H21 | 116.5° | 117.7° |
| N39 | C40 | C41 | H34 | 55.1° | 113.8° |
| C44 | C43 | C41 | H34 | 94.5° | 103.4° |
| C44 | C43 | H35 | H36 | 122.3° | 122.7° |
| C43 | C44 | H37 | H38 | 120.8° | 120.9° |
| C22 | C23 | C24 | C48 | 0.4° | 0.8° |
| C22 | C23 | C24 | H12 | 180.0° | 179.9° |
| C22 | C23 | C24 | O25 | 179.6° | 179.5° |
| N39 | C48 | C24 | C23 | 177.1° | 179.6° |
| N39 | C48 | C24 | O25 | 3.7° | 0.8° |
| C48 | N39 | C38 | C27 | 71.7° | 88.7° |
| C48 | N39 | C38 | H18 | 49.5° | 150.5° |
| C48 | N39 | C38 | H19 | 167.1° | 31.2° |
| C48 | N39 | C40 | H20 | 156.6° | 61.9° |
| C48 | N39 | C40 | H21 | 38.8° | 57.3° |
| N39 | C48 | C49 | H40 | 1.8° | 2.9° |
| C24 | C48 | N39 | C38 | 18.9° | 63.3° |
| C48 | C24 | C23 | O25 | 179.2° | 179.6° |
| C48 | C24 | O25 | C26 | 48.9° | 68.0° |
| C48 | C24 | C23 | H12 | 179.7° | 179.2° |
| C24 | C48 | C49 | H40 | 177.5° | 177.3° |
| N39 | C38 | C27 | C28 | 71.9° | 35.0° |
| N39 | C38 | C27 | H18 | 121.2° | 120.1° |
| N39 | C38 | C27 | H19 | 121.2° | 118.9° |
| N39 | C38 | C27 | C26 | 44.8° | 81.7° |
| N39 | C38 | C27 | C37 | 167.0° | 161.7° |
| N39 | C38 | H18 | H19 | 116.1° | 118.3° |
| C38 | N39 | C40 | H20 | 30.4° | 50.7° |
| C38 | N39 | C40 | H21 | 148.2° | 169.9° |
| C23 | C24 | O25 | C26 | 130.3° | 111.6° |
| C24 | C23 | C22 | H27 | 179.5° | 179.6° |
| C24 | O25 | C26 | C27 | 89.7° | 85.5° |
| O25 | C24 | C23 | H12 | 0.4° | 0.4° |
| C24 | O25 | C26 | H28 | 30.5° | 155.7° |
| C24 | O25 | C26 | H29 | 150.2° | 33.5° |
| C29 | C28 | C27 | H30 | 120.7° | 121.9° |
| C29 | C28 | C27 | H31 | 120.7° | 120.3° |
| C29 | C28 | C27 | C38 | 79.4° | 92.9° |
| C28 | C29 | C30 | H32 | 120.0° | 120.1° |
| C28 | C29 | C30 | H33 | 120.0° | 120.4° |
| C29 | C28 | C27 | C26 | 160.8° | 150.1° |
| C29 | C28 | C27 | C37 | 38.9° | 32.4° |
| C28 | C29 | C30 | C31 | 48.5° | 57.7° |
| C28 | C29 | C30 | H13 | 169.0° | 62.0° |
| C28 | C29 | C30 | H14 | 71.9° | 177.4° |
| C29 | C28 | H30 | H31 | 117.8° | 118.0° |
| C28 | C29 | H32 | H33 | 120.1° | 120.9° |
| C28 | C27 | C38 | C26 | 116.7° | 116.7° |
| C28 | C27 | C38 | C37 | 121.1° | 126.7° |
| C27 | C28 | C29 | C30 | 59.4° | 62.2° |
| C28 | C27 | C26 | O25 | 152.0° | 46.2° |
| C28 | C27 | C26 | C37 | 122.5° | 121.5° |
| C28 | C27 | C37 | C31 | 9.5° | 1.1° |
| C28 | C27 | C37 | C36 | 171.3° | 178.5° |
| C28 | C27 | C38 | H18 | 166.9° | 85.1° |
| C28 | C27 | C38 | H19 | 49.3° | 154.0° |
| C28 | C27 | C26 | H28 | 31.8° | 72.9° |
| C28 | C27 | C26 | H29 | 87.9° | 165.5° |
| C27 | C28 | H30 | H31 | 117.8° | 118.2° |
| C27 | C28 | C29 | H32 | 60.6° | 177.9° |
| C27 | C28 | C29 | H33 | 179.4° | 57.4° |
| C38 | C27 | C26 | O25 | 34.7° | 73.4° |
| C38 | C27 | C26 | C37 | 120.2° | 118.9° |
| C38 | C27 | C37 | C31 | 108.8° | 124.6° |
| C38 | C27 | C37 | C36 | 70.4° | 55.8° |
| C27 | C38 | H18 | H19 | 116.1° | 120.9° |
| C38 | C27 | C26 | H28 | 85.5° | 167.4° |
| C38 | C27 | C26 | H29 | 154.8° | 45.8° |
| C38 | C27 | C28 | H30 | 159.9° | 29.0° |
| C38 | C27 | C28 | H31 | 41.3° | 146.8° |
| C29 | C30 | C31 | H13 | 120.5° | 119.6° |
| C29 | C30 | C31 | H14 | 120.5° | 119.6° |
| C29 | C30 | C31 | C37 | 21.6° | 27.8° |
| C29 | C30 | C31 | C32 | 159.3° | 152.2° |
| C29 | C30 | H13 | H14 | 118.6° | 120.3° |
| C30 | C29 | C28 | H30 | 61.3° | 175.7° |
| C30 | C29 | C28 | H31 | 179.9° | 58.2° |
| C30 | C29 | H32 | H33 | 120.1° | 119.2° |
| O25 | C26 | C27 | H28 | 120.2° | 119.1° |
| O25 | C26 | C27 | H29 | 120.2° | 119.3° |
| O25 | C26 | C27 | C37 | 85.5° | 167.7° |
| O25 | C26 | H28 | H29 | 119.5° | 122.0° |
| C26 | C27 | C37 | C31 | 128.8° | 118.6° |
| C26 | C27 | C37 | C36 | 52.0° | 61.0° |
| C26 | C27 | C38 | H18 | 76.4° | 158.2° |
| C26 | C27 | C38 | H19 | 166.1° | 37.3° |
| C27 | C26 | H28 | H29 | 119.5° | 121.1° |
| C26 | C27 | C28 | H30 | 40.1° | 88.0° |
| C26 | C27 | C28 | H31 | 78.5° | 29.8° |
| C27 | C37 | C31 | C30 | 1.2° | 0.8° |
| C27 | C37 | C31 | C36 | 179.2° | 179.6° |
| C27 | C37 | C31 | C32 | 179.8° | 179.2° |
| C27 | C37 | C36 | C35 | 179.6° | 179.3° |
| C27 | C37 | C36 | H17 | 0.4° | 0.6° |
| C37 | C27 | C38 | H18 | 45.8° | 41.6° |
| C37 | C27 | C38 | H19 | 71.8° | 79.4° |
| C37 | C27 | C26 | H28 | 154.3° | 48.6° |
| C37 | C27 | C26 | H29 | 34.6° | 73.0° |
| C37 | C27 | C28 | H30 | 81.8° | 154.3° |
| C37 | C27 | C28 | H31 | 159.6° | 87.9° |
| C30 | C31 | C37 | C32 | 179.0° | 180.0° |
| C30 | C31 | C37 | C36 | 179.6° | 179.6° |
| C30 | C31 | C32 | C33 | 179.7° | 179.8° |
| C31 | C30 | H13 | H14 | 118.5° | 120.5° |
| C30 | C31 | C32 | H15 | 0.4° | 0.2° |
| C31 | C30 | C29 | H32 | 71.4° | 177.8° |
| C31 | C30 | C29 | H33 | 168.5° | 62.6° |
| C31 | C37 | C36 | C35 | 0.4° | 0.3° |
| C37 | C31 | C32 | C33 | 0.6° | 0.1° |
| C37 | C31 | C30 | H13 | 142.1° | 91.8° |
| C37 | C31 | C30 | H14 | 98.8° | 147.4° |
| C37 | C31 | C32 | H15 | 179.4° | 179.8° |
| C31 | C37 | C36 | H17 | 179.6° | 179.8° |
| C36 | C37 | C31 | C32 | 0.6° | 0.4° |
| C37 | C36 | C35 | H17 | 180.0° | 179.9° |
| C37 | C36 | C35 | C33 | 0.0° | 0.0° |
| C37 | C36 | C35 | H16 | 179.9° | 179.9° |
| C31 | C32 | C33 | H15 | 180.0° | 180.0° |
| C31 | C32 | C33 | C35 | 0.3° | 0.1° |
| C31 | C32 | C33 | CL34 | 179.3° | 179.8° |
| C32 | C31 | C30 | H13 | 38.8° | 88.2° |
| C32 | C31 | C30 | H14 | 80.2° | 32.6° |
| C36 | C35 | C33 | C32 | 0.0° | 0.2° |
| C36 | C35 | C33 | H16 | 180.0° | 180.0° |
| C36 | C35 | C33 | CL34 | 179.6° | 179.8° |
| C32 | C33 | C35 | CL34 | 179.6° | 180.0° |
| C32 | C33 | C35 | H16 | 180.0° | 179.9° |
| C35 | C33 | C32 | H15 | 179.8° | 179.9° |
| C33 | C35 | C36 | H17 | 180.0° | 180.0° |
| CL34 | C33 | C32 | H15 | 0.7° | 0.1° |
| CL34 | C33 | C35 | H16 | 0.4° | 0.2° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C46 | H39 | 63.6° | 95.9° |
| H5 | C7 | C8 | H6 | 88.4° | 21.1° |
| H5 | C7 | C8 | H7 | 152.3° | 140.4° |
| H6 | C8 | C9 | H22 | 161.7° | 108.2° |
| H7 | C8 | C9 | H22 | 78.9° | 132.2° |
| H8 | C11 | H9 | H10 | 119.9° | 120.0° |
| H8 | C11 | C9 | H22 | 66.0° | 59.1° |
| H9 | C11 | C9 | H22 | 54.0° | 60.9° |
| H10 | C11 | C9 | H22 | 174.0° | 179.1° |
| H11 | C12 | C9 | H22 | 74.1° | 78.3° |
| H11 | C12 | C14 | H23 | 67.7° | 59.5° |
| H11 | C12 | C14 | H24 | 172.3° | 60.6° |
| H11 | C12 | C14 | H25 | 52.3° | 179.5° |
| H12 | C23 | C22 | H27 | 0.5° | 0.3° |
| H13 | C30 | C29 | H32 | 49.1° | 58.1° |
| H13 | C30 | C29 | H33 | 71.0° | 177.7° |
| H14 | C30 | C29 | H32 | 168.1° | 62.5° |
| H14 | C30 | C29 | H33 | 48.1° | 57.0° |
| H16 | C35 | C36 | H17 | 0.1° | 0.0° |
| H20 | C40 | C41 | H34 | 176.2° | 7.9° |
| H21 | C40 | C41 | H34 | 66.1° | 127.0° |
| H23 | C14 | H24 | H25 | 120.0° | 120.1° |
| H30 | C28 | C29 | H32 | 178.7° | 55.8° |
| H30 | C28 | C29 | H33 | 58.6° | 64.7° |
| H31 | C28 | C29 | H32 | 60.1° | 61.7° |
| H31 | C28 | C29 | H33 | 60.0° | 177.7° |
| H34 | C41 | C43 | H35 | 146.3° | 138.8° |
| H34 | C41 | C43 | H36 | 24.7° | 15.0° |
| H34 | C41 | C46 | H39 | 139.8° | 127.1° |
| H35 | C43 | C44 | H37 | 141.2° | 25.6° |
| H35 | C43 | C44 | H38 | 20.6° | 146.9° |
| H36 | C43 | C44 | H37 | 19.6° | 97.7° |
| H36 | C43 | C44 | H38 | 101.0° | 23.6° |
