YIS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.56Å | |
| C2 | C5 | sing | 1.51Å | 1.54Å | |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | N40 | doub | 1.31Å | 1.31Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.40Å | 1.39Å | |
| C7 | N39 | sing | 1.36Å | 1.35Å | Aromatic |
| N8 | C9 | sing | 1.35Å | 1.33Å | |
| C9 | O10 | doub | 1.22Å | 1.26Å | |
| C9 | N11 | sing | 1.35Å | 1.36Å | |
| N11 | C12 | sing | 1.46Å | 1.45Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.43Å | Aromatic |
| C18 | S19 | sing | 1.76Å | 1.81Å | |
| S19 | C20 | sing | 1.76Å | 1.78Å | |
| C20 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C20 | C38 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.42Å | Aromatic |
| C23 | N24 | doub | 1.33Å | 1.32Å | Aromatic |
| C23 | N37 | sing | 1.37Å | 1.38Å | Aromatic |
| N24 | N25 | sing | 1.29Å | 1.26Å | Aromatic |
| N25 | C26 | doub | 1.32Å | 1.32Å | Aromatic |
| C26 | C27 | sing | 1.48Å | 1.49Å | Aromatic |
| C26 | N37 | sing | 1.37Å | 1.36Å | Aromatic |
| C27 | C28 | sing | 1.40Å | 1.43Å | Aromatic |
| C27 | C32 | doub | 1.40Å | 1.45Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.39Å | 1.42Å | Aromatic |
| C32 | S33 | sing | 1.76Å | 1.80Å | |
| S33 | C34 | sing | 1.81Å | 1.80Å | |
| C34 | C35 | sing | 1.53Å | 1.54Å | |
| C35 | O36 | sing | 1.43Å | 1.46Å | |
| N37 | C38 | sing | 1.36Å | 1.43Å | Aromatic |
| N39 | N40 | sing | 1.40Å | 1.40Å | Aromatic |
| N39 | C41 | sing | 1.40Å | 1.44Å | Aromatic |
| C41 | C42 | sing | 1.39Å | 1.43Å | Aromatic |
| C41 | C48 | doub | 1.39Å | 1.41Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 1.40Å | Aromatic |
| C43 | C44 | sing | 1.39Å | 1.42Å | Aromatic |
| C44 | O45 | sing | 1.36Å | 1.35Å | |
| C44 | C46 | doub | 1.39Å | 1.40Å | Aromatic |
| C46 | CL | sing | 1.74Å | 1.72Å | |
| C46 | C48 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C4 | H43C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| O36 | H36 | sing | 0.97Å | 0.95Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| O45 | H45 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 108.9° | 109.4° |
| C1 | C2 | C4 | 106.8° | 109.5° |
| C1 | C2 | C5 | 109.2° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.5° | 109.4° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C3 | C2 | C4 | 109.3° | 109.4° |
| C3 | C2 | C5 | 110.5° | 109.5° |
| C2 | C3 | H31C | 109.5° | 109.5° |
| C2 | C3 | H32C | 109.5° | 109.5° |
| C2 | C3 | H33C | 109.5° | 109.5° |
| C4 | C2 | C5 | 112.0° | 109.5° |
| C2 | C4 | H41C | 109.5° | 109.4° |
| C2 | C4 | H42C | 109.4° | 109.4° |
| C2 | C4 | H43C | 109.5° | 109.5° |
| C2 | C5 | C6 | 130.9° | 125.7° |
| C2 | C5 | N40 | 123.4° | 125.8° |
| C6 | C5 | N40 | 105.7° | 108.5° |
| C5 | C6 | C7 | 108.1° | 107.8° |
| C5 | C6 | H6 | 126.0° | 126.1° |
| C5 | N40 | N39 | 111.7° | 108.4° |
| C6 | C7 | N8 | 130.1° | 126.3° |
| C6 | C7 | N39 | 107.4° | 107.5° |
| C7 | C6 | H6 | 125.9° | 126.1° |
| N8 | C7 | N39 | 122.4° | 126.3° |
| C7 | N8 | C9 | 130.9° | 120.0° |
| C7 | N8 | H8 | 114.5° | 120.0° |
| C7 | N39 | N40 | 106.9° | 107.8° |
| C7 | N39 | C41 | 130.3° | 126.1° |
| N8 | C9 | O10 | 119.3° | 120.0° |
| N8 | C9 | N11 | 117.8° | 120.0° |
| C9 | N8 | H8 | 114.5° | 120.0° |
| O10 | C9 | N11 | 122.5° | 120.0° |
| C9 | N11 | C12 | 119.0° | 120.0° |
| C9 | N11 | H11 | 120.5° | 120.0° |
| N11 | C12 | C13 | 121.1° | 109.5° |
| C12 | N11 | H11 | 120.5° | 119.9° |
| N11 | C12 | H121 | 105.8° | 109.4° |
| N11 | C12 | H122 | 105.8° | 109.5° |
| C12 | C13 | C14 | 124.0° | 120.1° |
| C12 | C13 | C18 | 115.2° | 120.0° |
| C13 | C12 | H121 | 105.8° | 109.5° |
| C13 | C12 | H122 | 105.8° | 109.4° |
| C14 | C13 | C18 | 120.8° | 119.9° |
| C13 | C14 | C15 | 120.2° | 120.1° |
| C13 | C14 | H14 | 119.9° | 119.9° |
| C13 | C18 | C17 | 118.4° | 119.8° |
| C13 | C18 | S19 | 118.7° | 120.1° |
| C14 | C15 | C16 | 120.4° | 120.2° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | H15 | 119.8° | 119.9° |
| C15 | C16 | C17 | 119.5° | 120.1° |
| C16 | C15 | H15 | 119.8° | 119.9° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| C16 | C17 | C18 | 120.7° | 119.9° |
| C17 | C16 | H16 | 120.3° | 120.0° |
| C16 | C17 | H17 | 119.7° | 120.0° |
| C17 | C18 | S19 | 122.9° | 120.1° |
| C18 | C17 | H17 | 119.6° | 120.1° |
| C18 | S19 | C20 | 101.4° | 103.0° |
| S19 | C20 | C21 | 119.0° | 119.9° |
| S19 | C20 | C38 | 123.0° | 119.9° |
| C21 | C20 | C38 | 117.9° | 120.1° |
| C20 | C21 | C22 | 122.5° | 119.7° |
| C20 | C21 | H21 | 118.8° | 120.1° |
| C20 | C38 | N37 | 120.3° | 120.4° |
| C20 | C38 | H38 | 119.9° | 119.7° |
| C21 | C22 | C23 | 119.2° | 119.4° |
| C22 | C21 | H21 | 118.7° | 120.2° |
| C21 | C22 | H22 | 120.4° | 120.2° |
| C22 | C23 | N24 | 132.8° | 133.3° |
| C22 | C23 | N37 | 119.2° | 119.7° |
| C23 | C22 | H22 | 120.4° | 120.3° |
| N24 | C23 | N37 | 108.0° | 107.0° |
| C23 | N24 | N25 | 109.8° | 109.7° |
| C23 | N37 | C26 | 103.6° | 105.9° |
| C23 | N37 | C38 | 120.9° | 120.6° |
| N24 | N25 | C26 | 109.8° | 110.2° |
| N25 | C26 | C27 | 125.4° | 126.4° |
| N25 | C26 | N37 | 108.7° | 107.2° |
| C27 | C26 | N37 | 125.7° | 126.4° |
| C26 | C27 | C28 | 123.3° | 120.2° |
| C26 | C27 | C32 | 116.6° | 120.2° |
| C26 | N37 | C38 | 135.5° | 133.5° |
| C28 | C27 | C32 | 120.0° | 119.6° |
| C27 | C28 | C29 | 119.0° | 119.9° |
| C27 | C28 | H28 | 120.5° | 120.1° |
| C27 | C32 | C31 | 118.7° | 119.7° |
| C27 | C32 | S33 | 120.2° | 120.2° |
| C28 | C29 | C30 | 121.0° | 120.3° |
| C29 | C28 | H28 | 120.5° | 120.0° |
| C28 | C29 | H29 | 119.5° | 119.8° |
| C29 | C30 | C31 | 121.4° | 120.3° |
| C30 | C29 | H29 | 119.5° | 119.8° |
| C29 | C30 | H30 | 119.3° | 119.8° |
| C30 | C31 | C32 | 120.0° | 120.1° |
| C31 | C30 | H30 | 119.3° | 119.8° |
| C30 | C31 | H31 | 120.0° | 119.9° |
| C31 | C32 | S33 | 121.1° | 120.2° |
| C32 | C31 | H31 | 120.0° | 120.0° |
| C32 | S33 | C34 | 108.2° | 103.0° |
| S33 | C34 | C35 | 109.3° | 109.5° |
| S33 | C34 | H341 | 109.6° | 109.5° |
| S33 | C34 | H342 | 109.5° | 109.5° |
| C34 | C35 | O36 | 113.0° | 109.5° |
| C35 | C34 | H341 | 109.5° | 109.5° |
| C35 | C34 | H342 | 109.5° | 109.5° |
| C34 | C35 | H351 | 108.3° | 109.5° |
| C34 | C35 | H352 | 108.3° | 109.5° |
| O36 | C35 | H351 | 108.3° | 109.4° |
| O36 | C35 | H352 | 108.3° | 109.5° |
| C35 | O36 | H36 | 109.5° | 114.1° |
| N37 | C38 | H38 | 119.9° | 119.8° |
| N40 | N39 | C41 | 122.0° | 126.2° |
| N39 | C41 | C42 | 123.5° | 120.0° |
| N39 | C41 | C48 | 117.3° | 120.0° |
| C42 | C41 | C48 | 119.0° | 120.0° |
| C41 | C42 | C43 | 120.9° | 120.0° |
| C41 | C42 | H42 | 119.5° | 120.0° |
| C41 | C48 | C46 | 120.6° | 120.0° |
| C41 | C48 | H48 | 119.7° | 120.0° |
| C42 | C43 | C44 | 117.9° | 120.0° |
| C43 | C42 | H42 | 119.5° | 120.0° |
| C42 | C43 | H43 | 121.1° | 120.0° |
| C43 | C44 | O45 | 120.9° | 120.0° |
| C43 | C44 | C46 | 121.3° | 120.0° |
| C44 | C43 | H43 | 121.0° | 120.0° |
| O45 | C44 | C46 | 117.8° | 120.0° |
| C44 | O45 | H45 | 109.5° | 114.0° |
| C44 | C46 | CL | 122.2° | 120.0° |
| C44 | C46 | C48 | 120.1° | 120.0° |
| CL | C46 | C48 | 117.6° | 120.0° |
| C46 | C48 | H48 | 119.7° | 120.0° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.5° | 109.4° |
| H32C | C3 | H33C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H41C | C4 | H43C | 109.5° | 109.5° |
| H42C | C4 | H43C | 109.5° | 109.5° |
| H121 | C12 | H122 | 112.9° | 109.4° |
| H341 | C34 | H342 | 109.4° | 109.5° |
| H351 | C35 | H352 | 110.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 116.3° | 120.0° |
| C1 | C2 | C3 | C5 | 120.0° | 120.0° |
| C1 | C2 | C4 | C5 | 119.5° | 120.1° |
| C1 | C2 | C5 | C6 | 76.6° | 75.0° |
| C1 | C2 | C5 | N40 | 103.1° | 105.3° |
| C2 | C1 | H11C | H12C | 120.0° | 119.9° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H31C | 180.0° | 60.0° |
| C1 | C2 | C3 | H32C | 60.0° | 180.0° |
| C1 | C2 | C3 | H33C | 60.0° | 60.0° |
| C1 | C2 | C4 | H41C | 180.0° | 60.0° |
| C1 | C2 | C4 | H42C | 60.0° | 180.0° |
| C1 | C2 | C4 | H43C | 60.0° | 60.0° |
| C3 | C2 | C4 | C5 | 122.8° | 120.0° |
| C3 | C2 | C5 | C6 | 43.2° | 45.0° |
| C3 | C2 | C5 | N40 | 137.0° | 134.7° |
| C3 | C2 | C1 | H11C | 180.0° | 60.0° |
| C3 | C2 | C1 | H12C | 60.0° | 180.0° |
| C3 | C2 | C1 | H13C | 60.0° | 60.0° |
| C2 | C3 | H31C | H32C | 120.0° | 120.0° |
| C2 | C3 | H31C | H33C | 120.0° | 120.0° |
| C2 | C3 | H32C | H33C | 120.0° | 120.0° |
| C3 | C2 | C4 | H41C | 62.3° | 180.0° |
| C3 | C2 | C4 | H42C | 57.7° | 60.0° |
| C3 | C2 | C4 | H43C | 177.7° | 60.0° |
| C4 | C2 | C5 | C6 | 165.3° | 165.0° |
| C4 | C2 | C5 | N40 | 15.0° | 14.7° |
| C4 | C2 | C1 | H11C | 62.1° | 180.0° |
| C4 | C2 | C1 | H12C | 57.9° | 60.0° |
| C4 | C2 | C1 | H13C | 177.9° | 59.9° |
| C4 | C2 | C3 | H31C | 63.7° | 60.0° |
| C4 | C2 | C3 | H32C | 176.3° | 60.0° |
| C4 | C2 | C3 | H33C | 56.3° | 180.0° |
| C2 | C4 | H41C | H42C | 120.0° | 119.9° |
| C2 | C4 | H41C | H43C | 120.0° | 120.0° |
| C2 | C4 | H42C | H43C | 120.0° | 120.0° |
| C2 | C5 | C6 | N40 | 179.8° | 179.8° |
| C2 | C5 | C6 | C7 | 179.6° | 180.0° |
| C2 | C5 | N40 | N39 | 177.4° | 179.9° |
| C5 | C2 | C1 | H11C | 59.2° | 60.0° |
| C5 | C2 | C1 | H12C | 179.2° | 60.0° |
| C5 | C2 | C1 | H13C | 60.8° | 180.0° |
| C5 | C2 | C3 | H31C | 60.0° | 180.0° |
| C5 | C2 | C3 | H32C | 60.0° | 60.0° |
| C5 | C2 | C3 | H33C | 180.0° | 60.0° |
| C5 | C2 | C4 | H41C | 60.5° | 60.0° |
| C5 | C2 | C4 | H42C | 179.5° | 59.9° |
| C5 | C2 | C4 | H43C | 59.5° | 180.0° |
| C2 | C5 | C6 | H6 | 0.4° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | N8 | 177.6° | 180.0° |
| C5 | C6 | C7 | N39 | 2.1° | 0.1° |
| C6 | C5 | N40 | N39 | 2.4° | 0.4° |
| N40 | C5 | C6 | C7 | 0.2° | 0.2° |
| C5 | N40 | N39 | C7 | 3.7° | 0.4° |
| C5 | N40 | N39 | C41 | 174.6° | 179.8° |
| N40 | C5 | C6 | H6 | 179.8° | 179.8° |
| C6 | C7 | N8 | N39 | 179.7° | 179.9° |
| C6 | C7 | N8 | C9 | 11.9° | 0.1° |
| C6 | C7 | N39 | N40 | 3.4° | 0.3° |
| C6 | C7 | N39 | C41 | 173.3° | 180.0° |
| C6 | C7 | N8 | H8 | 168.0° | 180.0° |
| C7 | N8 | C9 | H8 | 180.0° | 180.0° |
| C7 | N8 | C9 | O10 | 8.4° | 0.1° |
| C7 | N8 | C9 | N11 | 178.9° | 180.0° |
| N8 | C7 | N39 | N40 | 176.3° | 179.8° |
| N8 | C7 | N39 | C41 | 6.5° | 0.0° |
| N8 | C7 | C6 | H6 | 2.4° | 0.1° |
| N39 | C7 | N8 | C9 | 167.7° | 180.0° |
| C7 | N39 | N40 | C41 | 170.9° | 179.7° |
| C7 | N39 | C41 | C42 | 153.8° | 145.0° |
| C7 | N39 | C41 | C48 | 31.3° | 35.3° |
| N39 | C7 | C6 | H6 | 177.9° | 180.0° |
| N39 | C7 | N8 | H8 | 12.3° | 0.1° |
| N8 | C9 | O10 | N11 | 172.3° | 179.9° |
| N8 | C9 | N11 | C12 | 175.0° | 180.0° |
| N8 | C9 | N11 | H11 | 5.0° | 0.1° |
| O10 | C9 | N11 | C12 | 2.6° | 0.1° |
| O10 | C9 | N8 | H8 | 171.6° | 180.0° |
| O10 | C9 | N11 | H11 | 177.4° | 180.0° |
| C9 | N11 | C12 | H11 | 180.0° | 179.9° |
| C9 | N11 | C12 | C13 | 113.6° | 179.9° |
| N11 | C9 | N8 | H8 | 1.1° | 0.1° |
| C9 | N11 | C12 | H121 | 6.4° | 60.0° |
| C9 | N11 | C12 | H122 | 126.4° | 59.9° |
| N11 | C12 | C13 | H121 | 120.0° | 120.0° |
| N11 | C12 | C13 | H122 | 120.0° | 120.0° |
| N11 | C12 | C13 | C14 | 6.2° | 100.0° |
| N11 | C12 | C13 | C18 | 174.7° | 79.7° |
| N11 | C12 | H121 | H122 | 115.2° | 120.0° |
| C12 | C13 | C14 | C18 | 179.1° | 179.7° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C12 | C13 | C18 | C17 | 179.5° | 179.7° |
| C12 | C13 | C18 | S19 | 0.3° | 0.0° |
| C13 | C12 | N11 | H11 | 66.4° | 0.0° |
| C13 | C12 | H121 | H122 | 115.2° | 120.0° |
| C12 | C13 | C14 | H14 | 0.2° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.9° | 0.0° |
| C14 | C13 | C18 | C17 | 1.4° | 0.6° |
| C14 | C13 | C18 | S19 | 178.9° | 179.7° |
| C14 | C13 | C12 | H121 | 113.8° | 140.0° |
| C14 | C13 | C12 | H122 | 126.2° | 20.0° |
| C13 | C14 | C15 | H15 | 179.1° | 180.0° |
| C18 | C13 | C14 | C15 | 0.7° | 0.3° |
| C13 | C18 | C17 | C16 | 0.4° | 0.5° |
| C13 | C18 | C17 | S19 | 179.7° | 179.8° |
| C13 | C18 | S19 | C20 | 130.6° | 174.4° |
| C18 | C13 | C12 | H121 | 65.3° | 40.3° |
| C18 | C13 | C12 | H122 | 54.7° | 160.2° |
| C18 | C13 | C14 | H14 | 179.3° | 179.8° |
| C13 | C18 | C17 | H17 | 179.6° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.9° | 0.0° |
| C14 | C15 | C16 | H16 | 178.0° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.2° | 0.3° |
| C16 | C15 | C14 | H14 | 179.0° | 180.0° |
| C15 | C16 | C17 | H17 | 178.8° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | S19 | 179.9° | 179.7° |
| C17 | C16 | C15 | H15 | 178.1° | 180.0° |
| C17 | C18 | S19 | C20 | 49.6° | 5.8° |
| C18 | C17 | C16 | H16 | 178.7° | 179.8° |
| C18 | S19 | C20 | C21 | 32.5° | 66.5° |
| C18 | S19 | C20 | C38 | 147.3° | 113.8° |
| S19 | C18 | C17 | H17 | 0.1° | 0.0° |
| S19 | C20 | C21 | C38 | 179.8° | 179.7° |
| S19 | C20 | C21 | C22 | 179.5° | 180.0° |
| S19 | C20 | C38 | N37 | 178.3° | 179.7° |
| S19 | C20 | C21 | H21 | 0.5° | 0.0° |
| S19 | C20 | C38 | H38 | 1.7° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 2.1° | 0.0° |
| C21 | C20 | C38 | N37 | 1.9° | 0.6° |
| C21 | C20 | C38 | H38 | 178.1° | 179.7° |
| C20 | C21 | C22 | H22 | 177.9° | 179.9° |
| C38 | C20 | C21 | C22 | 0.3° | 0.3° |
| C20 | C38 | N37 | C23 | 2.3° | 0.6° |
| C20 | C38 | N37 | C26 | 177.5° | 179.8° |
| C20 | C38 | N37 | H38 | 180.0° | 179.7° |
| C38 | C20 | C21 | H21 | 179.7° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | N24 | 177.7° | 180.0° |
| C21 | C22 | C23 | N37 | 1.7° | 0.0° |
| C22 | C23 | N24 | N37 | 179.5° | 180.0° |
| C22 | C23 | N24 | N25 | 177.7° | 180.0° |
| C22 | C23 | N37 | C26 | 179.4° | 180.0° |
| C22 | C23 | N37 | C38 | 0.5° | 0.3° |
| C23 | C22 | C21 | H21 | 177.9° | 180.0° |
| C23 | N24 | N25 | C26 | 2.7° | 0.0° |
| N24 | C23 | N37 | C26 | 0.1° | 0.0° |
| N24 | C23 | N37 | C38 | 180.0° | 179.7° |
| N24 | C23 | C22 | H22 | 2.3° | 0.0° |
| N37 | C23 | N24 | N25 | 1.7° | 0.0° |
| C23 | N37 | C26 | N25 | 1.4° | 0.0° |
| C23 | N37 | C26 | C27 | 176.8° | 180.0° |
| C23 | N37 | C26 | C38 | 179.8° | 179.7° |
| C23 | N37 | C38 | H38 | 177.7° | 179.7° |
| N37 | C23 | C22 | H22 | 178.3° | 180.0° |
| N24 | N25 | C26 | C27 | 178.0° | 180.0° |
| N24 | N25 | C26 | N37 | 2.6° | 0.0° |
| N25 | C26 | C27 | N37 | 174.7° | 180.0° |
| N25 | C26 | C27 | C28 | 75.0° | 132.7° |
| N25 | C26 | C27 | C32 | 104.1° | 47.5° |
| N25 | C26 | N37 | C38 | 178.4° | 179.7° |
| C26 | C27 | C28 | C32 | 179.1° | 179.8° |
| C26 | C27 | C28 | C29 | 179.8° | 180.0° |
| C26 | C27 | C32 | C31 | 179.8° | 179.6° |
| C26 | C27 | C32 | S33 | 0.7° | 0.0° |
| C27 | C26 | N37 | C38 | 3.0° | 0.3° |
| C26 | C27 | C28 | H28 | 0.2° | 0.0° |
| N37 | C26 | C27 | C28 | 110.3° | 47.2° |
| N37 | C26 | C27 | C32 | 70.6° | 132.5° |
| C26 | N37 | C38 | H38 | 2.5° | 0.1° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.4° | 0.0° |
| C28 | C27 | C32 | C31 | 0.6° | 0.6° |
| C28 | C27 | C32 | S33 | 179.9° | 179.7° |
| C27 | C28 | C29 | H29 | 179.6° | 179.9° |
| C32 | C27 | C28 | C29 | 0.7° | 0.3° |
| C27 | C32 | C31 | C30 | 0.3° | 0.6° |
| C27 | C32 | C31 | S33 | 179.5° | 179.7° |
| C27 | C32 | S33 | C34 | 146.8° | 180.0° |
| C32 | C27 | C28 | H28 | 179.3° | 179.8° |
| C27 | C32 | C31 | H31 | 179.8° | 179.8° |
| C28 | C29 | C30 | H29 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.0° | 0.1° |
| C28 | C29 | C30 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.1° | 0.4° |
| C30 | C29 | C28 | H28 | 179.6° | 180.0° |
| C29 | C30 | C31 | H31 | 179.9° | 180.0° |
| C30 | C31 | C32 | H31 | 180.0° | 179.6° |
| C30 | C31 | C32 | S33 | 179.8° | 179.7° |
| C31 | C30 | C29 | H29 | 180.0° | 180.0° |
| C31 | C32 | S33 | C34 | 32.7° | 0.3° |
| C32 | C31 | C30 | H30 | 180.0° | 179.7° |
| C32 | S33 | C34 | C35 | 80.5° | 180.0° |
| S33 | C32 | C31 | H31 | 0.3° | 0.1° |
| C32 | S33 | C34 | H341 | 39.5° | 60.0° |
| C32 | S33 | C34 | H342 | 159.5° | 60.0° |
| S33 | C34 | C35 | H341 | 120.0° | 120.0° |
| S33 | C34 | C35 | H342 | 120.0° | 120.0° |
| S33 | C34 | C35 | O36 | 54.2° | 180.0° |
| S33 | C34 | H341 | H342 | 120.0° | 120.0° |
| S33 | C34 | C35 | H351 | 174.2° | 60.0° |
| S33 | C34 | C35 | H352 | 65.8° | 60.0° |
| C34 | C35 | O36 | H351 | 120.0° | 120.0° |
| C34 | C35 | O36 | H352 | 120.0° | 120.0° |
| C35 | C34 | H341 | H342 | 120.1° | 120.0° |
| C34 | C35 | H351 | H352 | 118.6° | 120.0° |
| C34 | C35 | O36 | H36 | 180.0° | 180.0° |
| O36 | C35 | C34 | H341 | 65.8° | 60.0° |
| O36 | C35 | C34 | H342 | 174.2° | 60.0° |
| O36 | C35 | H351 | H352 | 118.6° | 119.9° |
| N40 | N39 | C41 | C42 | 37.6° | 34.7° |
| N40 | N39 | C41 | C48 | 137.3° | 145.0° |
| N39 | C41 | C42 | C48 | 174.8° | 179.7° |
| N39 | C41 | C42 | C43 | 178.4° | 179.9° |
| N39 | C41 | C48 | C46 | 178.6° | 179.8° |
| N39 | C41 | C42 | H42 | 1.6° | 0.1° |
| N39 | C41 | C48 | H48 | 1.4° | 0.0° |
| C41 | C42 | C43 | H42 | 180.0° | 180.0° |
| C41 | C42 | C43 | C44 | 2.2° | 0.1° |
| C42 | C41 | C48 | C46 | 3.4° | 0.5° |
| C42 | C41 | C48 | H48 | 176.6° | 179.7° |
| C41 | C42 | C43 | H43 | 177.8° | 180.0° |
| C48 | C41 | C42 | C43 | 3.6° | 0.2° |
| C41 | C48 | C46 | C44 | 1.9° | 0.5° |
| C41 | C48 | C46 | CL | 178.2° | 179.8° |
| C41 | C48 | C46 | H48 | 180.0° | 179.8° |
| C48 | C41 | C42 | H42 | 176.4° | 179.8° |
| C42 | C43 | C44 | H43 | 180.0° | 179.9° |
| C42 | C43 | C44 | O45 | 179.4° | 180.0° |
| C42 | C43 | C44 | C46 | 0.7° | 0.1° |
| C43 | C44 | O45 | C46 | 179.9° | 179.9° |
| C43 | C44 | C46 | CL | 179.7° | 179.9° |
| C43 | C44 | C46 | C48 | 0.5° | 0.2° |
| C44 | C43 | C42 | H42 | 177.8° | 180.0° |
| C43 | C44 | O45 | H45 | 180.0° | 90.0° |
| O45 | C44 | C46 | CL | 0.3° | 0.0° |
| O45 | C44 | C46 | C48 | 179.6° | 179.7° |
| O45 | C44 | C43 | H43 | 0.6° | 0.1° |
| C44 | C46 | CL | C48 | 179.8° | 179.7° |
| C44 | C46 | C48 | H48 | 178.1° | 179.7° |
| C46 | C44 | C43 | H43 | 179.3° | 180.0° |
| C46 | C44 | O45 | H45 | 0.1° | 89.9° |
| CL | C46 | C48 | H48 | 1.8° | 0.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H31C | C3 | H32C | H33C | 120.0° | 120.0° |
| H41C | C4 | H42C | H43C | 120.0° | 120.1° |
| H11 | N11 | C12 | H121 | 173.6° | 120.1° |
| H11 | N11 | C12 | H122 | 53.6° | 120.0° |
| H14 | C14 | C15 | H15 | 0.9° | 0.0° |
| H15 | C15 | C16 | H16 | 1.9° | 0.1° |
| H16 | C16 | C17 | H17 | 1.3° | 0.1° |
| H21 | C21 | C22 | H22 | 2.1° | 0.0° |
| H28 | C28 | C29 | H29 | 0.4° | 0.1° |
| H29 | C29 | C30 | H30 | 0.0° | 0.1° |
| H30 | C30 | C31 | H31 | 0.1° | 0.1° |
| H341 | C34 | C35 | H351 | 54.2° | 180.0° |
| H341 | C34 | C35 | H352 | 174.2° | 60.0° |
| H342 | C34 | C35 | H351 | 65.8° | 60.0° |
| H342 | C34 | C35 | H352 | 54.2° | 180.0° |
| H351 | C35 | O36 | H36 | 60.0° | 60.0° |
| H352 | C35 | O36 | H36 | 60.0° | 60.0° |
| H42 | C42 | C43 | H43 | 2.2° | 0.1° |
