PRD_001137
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C24 | sing | 1.53Å | 1.54Å | |
| C26 | C27 | sing | 1.53Å | 1.56Å | |
| C24 | C27 | sing | 1.55Å | 1.55Å | |
| C24 | C23 | sing | 1.55Å | 1.55Å | |
| C27 | N28 | sing | 1.47Å | 1.46Å | |
| C23 | C21 | sing | 1.54Å | 1.55Å | |
| N28 | C21 | sing | 1.49Å | 1.50Å | |
| N28 | C29 | sing | 1.46Å | 1.46Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C29 | C30 | sing | 1.56Å | 1.55Å | |
| C38 | C37 | sing | 1.53Å | 1.54Å | |
| C38 | O39 | sing | 1.43Å | 1.45Å | |
| C20 | N19 | sing | 1.48Å | 1.51Å | |
| C37 | C35 | sing | 1.53Å | 1.54Å | |
| O39 | C40 | sing | 1.36Å | 1.37Å | |
| C30 | C32 | sing | 1.51Å | 1.51Å | |
| C30 | N19 | sing | 1.47Å | 1.47Å | |
| C32 | N34 | sing | 1.35Å | 1.34Å | |
| C32 | O33 | doub | 1.21Å | 1.23Å | |
| N19 | C17 | sing | 1.35Å | 1.35Å | |
| N34 | C35 | sing | 1.46Å | 1.47Å | |
| C35 | C45 | sing | 1.51Å | 1.53Å | |
| C40 | C45 | doub | 1.38Å | 1.38Å | Aromatic |
| C40 | C41 | sing | 1.39Å | 1.41Å | Aromatic |
| C45 | C44 | sing | 1.39Å | 1.40Å | Aromatic |
| C41 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C9 | sing | 1.51Å | 1.52Å | |
| C17 | O18 | doub | 1.21Å | 1.24Å | |
| C9 | C11 | sing | 1.53Å | 1.57Å | |
| C9 | N8 | sing | 1.46Å | 1.46Å | |
| C11 | C16 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C44 | C43 | doub | 1.38Å | 1.38Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| O7 | C6 | doub | 1.21Å | 1.23Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N8 | C6 | sing | 1.35Å | 1.33Å | |
| C6 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C1 | sing | 1.47Å | 1.48Å | |
| N2 | H1 | sing | 1.01Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N8 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C26 | H29 | sing | 1.09Å | 1.10Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| N34 | H36 | sing | 0.97Å | 1.00Å | |
| C35 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H38 | sing | 1.09Å | 1.10Å | |
| C37 | H39 | sing | 1.09Å | 1.10Å | |
| C38 | H40 | sing | 1.09Å | 1.10Å | |
| C38 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.08Å | 1.08Å | |
| C42 | H43 | sing | 1.08Å | 1.08Å | |
| C43 | H44 | sing | 1.08Å | 1.08Å | |
| C44 | H45 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C26 | C27 | 60.0° | 60.7° |
| C26 | C24 | C27 | 60.7° | 59.5° |
| C26 | C24 | C23 | 118.2° | 117.5° |
| C26 | C24 | H28 | 119.0° | 120.6° |
| C24 | C26 | H29 | 120.0° | 117.5° |
| C24 | C26 | H30 | 120.0° | 117.4° |
| C26 | C27 | C24 | 59.3° | 59.8° |
| C26 | C27 | N28 | 120.4° | 120.2° |
| C27 | C26 | H29 | 120.0° | 117.4° |
| C27 | C26 | H30 | 120.0° | 117.4° |
| C26 | C27 | H31 | 117.6° | 118.4° |
| C27 | C24 | C23 | 106.6° | 105.0° |
| C24 | C27 | N28 | 105.2° | 106.4° |
| C27 | C24 | H28 | 118.9° | 122.5° |
| C24 | C27 | H31 | 117.8° | 120.7° |
| C24 | C23 | C21 | 101.0° | 102.1° |
| C24 | C23 | H26 | 111.5° | 110.9° |
| C24 | C23 | H27 | 111.5° | 110.9° |
| C23 | C24 | H28 | 118.7° | 117.6° |
| C27 | N28 | C21 | 106.1° | 105.4° |
| C27 | N28 | C29 | 115.4° | 116.9° |
| N28 | C27 | H31 | 119.6° | 117.3° |
| C23 | C21 | N28 | 102.6° | 103.0° |
| C23 | C21 | C20 | 114.1° | 112.9° |
| C23 | C21 | H25 | 110.3° | 111.2° |
| C21 | C23 | H26 | 111.5° | 111.0° |
| C21 | C23 | H27 | 111.5° | 110.9° |
| C21 | N28 | C29 | 108.9° | 111.0° |
| N28 | C21 | C20 | 107.5° | 107.2° |
| N28 | C21 | H25 | 111.1° | 111.3° |
| N28 | C29 | C30 | 109.5° | 106.8° |
| N28 | C29 | H33 | 109.4° | 109.8° |
| N28 | C29 | H34 | 109.4° | 109.8° |
| C21 | C20 | N19 | 110.7° | 106.7° |
| C21 | C20 | H23 | 109.1° | 110.0° |
| C21 | C20 | H24 | 109.2° | 110.0° |
| C20 | C21 | H25 | 110.8° | 111.0° |
| C29 | C30 | C32 | 112.3° | 109.4° |
| C29 | C30 | N19 | 114.5° | 110.4° |
| C30 | C29 | H33 | 109.4° | 109.9° |
| C30 | C29 | H34 | 109.4° | 110.6° |
| C29 | C30 | H35 | 106.8° | 109.4° |
| C37 | C38 | O39 | 109.0° | 108.4° |
| C38 | C37 | C35 | 111.2° | 108.3° |
| C38 | C37 | H38 | 109.1° | 109.8° |
| C38 | C37 | H39 | 109.1° | 109.7° |
| C37 | C38 | H40 | 109.6° | 109.6° |
| C37 | C38 | H41 | 109.6° | 109.7° |
| C38 | O39 | C40 | 118.1° | 117.8° |
| O39 | C38 | H40 | 109.6° | 109.7° |
| O39 | C38 | H41 | 109.6° | 109.7° |
| C20 | N19 | C30 | 118.1° | 119.5° |
| C20 | N19 | C17 | 122.6° | 120.2° |
| N19 | C20 | H23 | 109.2° | 110.1° |
| N19 | C20 | H24 | 109.2° | 110.0° |
| C37 | C35 | N34 | 108.0° | 109.4° |
| C37 | C35 | C45 | 114.0° | 109.6° |
| C37 | C35 | H37 | 108.2° | 109.4° |
| C35 | C37 | H38 | 109.0° | 109.7° |
| C35 | C37 | H39 | 109.1° | 109.6° |
| O39 | C40 | C45 | 122.4° | 121.8° |
| O39 | C40 | C41 | 118.9° | 118.5° |
| C32 | C30 | N19 | 108.1° | 108.3° |
| C30 | C32 | N34 | 115.1° | 120.0° |
| C30 | C32 | O33 | 121.3° | 120.0° |
| C32 | C30 | H35 | 107.2° | 109.4° |
| C30 | N19 | C17 | 118.6° | 120.2° |
| N19 | C30 | H35 | 107.7° | 109.9° |
| N34 | C32 | O33 | 123.6° | 120.0° |
| C32 | N34 | C35 | 122.9° | 120.0° |
| C32 | N34 | H36 | 118.6° | 120.0° |
| N19 | C17 | C9 | 122.2° | 120.0° |
| N19 | C17 | O18 | 118.6° | 120.0° |
| N34 | C35 | C45 | 109.1° | 109.4° |
| C35 | N34 | H36 | 118.5° | 120.0° |
| N34 | C35 | H37 | 109.1° | 109.5° |
| C35 | C45 | C40 | 120.0° | 121.5° |
| C35 | C45 | C44 | 120.3° | 118.7° |
| C45 | C35 | H37 | 108.4° | 109.4° |
| C45 | C40 | C41 | 118.7° | 119.7° |
| C40 | C45 | C44 | 119.7° | 119.8° |
| C40 | C41 | C42 | 120.6° | 120.2° |
| C40 | C41 | H42 | 119.7° | 119.9° |
| C45 | C44 | C43 | 121.8° | 120.3° |
| C45 | C44 | H45 | 119.1° | 119.8° |
| C41 | C42 | C43 | 120.6° | 119.9° |
| C42 | C41 | H42 | 119.7° | 119.9° |
| C41 | C42 | H43 | 119.7° | 120.0° |
| C9 | C17 | O18 | 119.2° | 120.0° |
| C17 | C9 | C11 | 109.5° | 109.5° |
| C17 | C9 | N8 | 107.1° | 109.5° |
| C17 | C9 | H11 | 108.9° | 109.4° |
| C11 | C9 | N8 | 113.1° | 109.5° |
| C9 | C11 | C16 | 109.0° | 109.5° |
| C9 | C11 | C12 | 109.3° | 109.4° |
| C11 | C9 | H11 | 108.3° | 109.4° |
| C9 | C11 | H12 | 108.1° | 109.5° |
| C9 | N8 | C6 | 123.8° | 120.0° |
| C9 | N8 | H10 | 118.1° | 120.0° |
| N8 | C9 | H11 | 109.8° | 109.5° |
| C16 | C11 | C12 | 113.7° | 109.5° |
| C11 | C16 | C15 | 110.1° | 109.5° |
| C16 | C11 | H12 | 108.3° | 109.5° |
| C11 | C16 | H13 | 109.3° | 109.4° |
| C11 | C16 | H14 | 109.3° | 109.5° |
| C11 | C12 | C13 | 109.3° | 109.4° |
| C12 | C11 | H12 | 108.3° | 109.5° |
| C11 | C12 | H21 | 109.5° | 109.5° |
| C11 | C12 | H22 | 109.5° | 109.5° |
| C44 | C43 | C42 | 118.6° | 120.0° |
| C44 | C43 | H44 | 120.7° | 120.0° |
| C43 | C44 | H45 | 119.1° | 119.9° |
| C43 | C42 | H43 | 119.7° | 120.0° |
| C42 | C43 | H44 | 120.7° | 120.0° |
| C16 | C15 | C14 | 110.4° | 109.5° |
| C15 | C16 | H13 | 109.3° | 109.5° |
| C15 | C16 | H14 | 109.3° | 109.5° |
| C16 | C15 | H15 | 109.2° | 109.5° |
| C16 | C15 | H16 | 109.2° | 109.5° |
| O7 | C6 | N8 | 121.5° | 120.0° |
| O7 | C6 | C3 | 120.5° | 120.0° |
| C15 | C14 | C13 | 110.3° | 109.4° |
| C14 | C15 | H15 | 109.2° | 109.4° |
| C14 | C15 | H16 | 109.2° | 109.5° |
| C15 | C14 | H17 | 109.3° | 109.5° |
| C15 | C14 | H18 | 109.3° | 109.5° |
| C12 | C13 | C14 | 109.6° | 109.5° |
| C12 | C13 | H19 | 109.4° | 109.5° |
| C12 | C13 | H20 | 109.4° | 109.4° |
| C13 | C12 | H21 | 109.5° | 109.4° |
| C13 | C12 | H22 | 109.5° | 109.5° |
| C13 | C14 | H17 | 109.3° | 109.5° |
| C13 | C14 | H18 | 109.3° | 109.5° |
| C14 | C13 | H19 | 109.5° | 109.5° |
| C14 | C13 | H20 | 109.4° | 109.5° |
| N8 | C6 | C3 | 117.9° | 120.0° |
| C6 | N8 | H10 | 118.1° | 120.0° |
| C6 | C3 | C5 | 110.0° | 109.5° |
| C6 | C3 | N2 | 111.4° | 109.5° |
| C6 | C3 | H6 | 108.4° | 109.5° |
| C5 | C3 | N2 | 110.2° | 109.5° |
| C5 | C3 | H6 | 108.1° | 109.4° |
| C3 | C5 | H7 | 109.5° | 109.4° |
| C3 | C5 | H8 | 109.5° | 109.5° |
| C3 | C5 | H9 | 109.5° | 109.5° |
| C3 | N2 | C1 | 114.5° | 111.0° |
| C3 | N2 | H1 | 108.2° | 111.1° |
| N2 | C3 | H6 | 108.7° | 109.5° |
| C1 | N2 | H1 | 108.2° | 110.9° |
| N2 | C1 | H3 | 109.5° | 109.4° |
| N2 | C1 | H4 | 109.5° | 109.4° |
| N2 | C1 | H5 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.4° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.4° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.4° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| H23 | C20 | H24 | 109.5° | 110.0° |
| H26 | C23 | H27 | 109.5° | 110.8° |
| H29 | C26 | H30 | 109.4° | 115.5° |
| H33 | C29 | H34 | 109.5° | 109.8° |
| H38 | C37 | H39 | 109.4° | 109.7° |
| H40 | C38 | H41 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C26 | C27 | H29 | 109.5° | 107.7° |
| C24 | C26 | C27 | H30 | 109.5° | 107.6° |
| C26 | C24 | C27 | C23 | 113.5° | 113.3° |
| C26 | C24 | C27 | H28 | 109.0° | 108.9° |
| C26 | C24 | C23 | H28 | 157.3° | 156.7° |
| C24 | C26 | C27 | N28 | 90.3° | 92.3° |
| C26 | C24 | C23 | C21 | 43.2° | 40.7° |
| C26 | C24 | C23 | H26 | 161.8° | 77.6° |
| C26 | C24 | C23 | H27 | 75.4° | 158.8° |
| C24 | C26 | H29 | H30 | 144.8° | 145.2° |
| C24 | C26 | C27 | H31 | 107.6° | 110.9° |
| C26 | C27 | N28 | H31 | 161.8° | 157.1° |
| C26 | C27 | N28 | C21 | 34.3° | 36.4° |
| C26 | C27 | N28 | C29 | 86.4° | 87.3° |
| C27 | C26 | H29 | H30 | 144.7° | 145.3° |
| C27 | C24 | C23 | H28 | 137.6° | 140.2° |
| C24 | C27 | N28 | H31 | 135.2° | 138.8° |
| C27 | C24 | C23 | C21 | 22.0° | 22.4° |
| C24 | C27 | N28 | C21 | 28.7° | 27.8° |
| C24 | C27 | N28 | C29 | 149.4° | 151.5° |
| C27 | C24 | C23 | H26 | 96.6° | 140.7° |
| C27 | C24 | C23 | H27 | 140.6° | 95.8° |
| C23 | C24 | C27 | N28 | 3.2° | 2.5° |
| C24 | C23 | C21 | H26 | 118.6° | 118.2° |
| C24 | C23 | C21 | H27 | 118.6° | 118.2° |
| C24 | C23 | C21 | N28 | 38.9° | 39.4° |
| C24 | C23 | C21 | C20 | 155.0° | 154.6° |
| C24 | C23 | C21 | H25 | 79.6° | 79.9° |
| C24 | C23 | H26 | H27 | 124.0° | 123.7° |
| C23 | C24 | C26 | H29 | 15.4° | 15.8° |
| C23 | C24 | C26 | H30 | 156.5° | 160.4° |
| C23 | C24 | C27 | H31 | 139.3° | 139.6° |
| C27 | N28 | C21 | C23 | 43.3° | 42.4° |
| C27 | N28 | C21 | C29 | 124.8° | 127.4° |
| C27 | N28 | C21 | C20 | 164.0° | 161.7° |
| C27 | N28 | C29 | C30 | 177.0° | 174.2° |
| C27 | N28 | C21 | H25 | 74.6° | 76.8° |
| N28 | C27 | C24 | H28 | 134.3° | 135.2° |
| N28 | C27 | C26 | H29 | 19.2° | 15.5° |
| N28 | C27 | C26 | H30 | 160.2° | 160.1° |
| C27 | N28 | C29 | H33 | 63.0° | 66.7° |
| C27 | N28 | C29 | H34 | 57.0° | 54.1° |
| C23 | C21 | N28 | C20 | 120.7° | 119.2° |
| C23 | C21 | N28 | H25 | 117.9° | 119.2° |
| C23 | C21 | N28 | C29 | 168.1° | 169.8° |
| C23 | C21 | C20 | H25 | 125.3° | 125.6° |
| C23 | C21 | C20 | N19 | 169.2° | 170.5° |
| C23 | C21 | C20 | H23 | 49.0° | 70.2° |
| C23 | C21 | C20 | H24 | 70.6° | 51.2° |
| C21 | C23 | H26 | H27 | 123.9° | 123.7° |
| C21 | C23 | C24 | H28 | 159.6° | 162.6° |
| N28 | C21 | C20 | H25 | 121.6° | 121.8° |
| C21 | N28 | C29 | C30 | 63.9° | 65.0° |
| N28 | C21 | C20 | N19 | 56.0° | 57.8° |
| N28 | C21 | C20 | H23 | 64.1° | 177.2° |
| N28 | C21 | C20 | H24 | 176.2° | 61.5° |
| N28 | C21 | C23 | H26 | 79.7° | 157.6° |
| N28 | C21 | C23 | H27 | 157.5° | 78.8° |
| C21 | N28 | C27 | H31 | 163.9° | 166.6° |
| C21 | N28 | C29 | H33 | 56.1° | 54.1° |
| C21 | N28 | C29 | H34 | 176.1° | 174.9° |
| C29 | N28 | C21 | C20 | 71.2° | 71.0° |
| N28 | C29 | C30 | H33 | 120.0° | 119.1° |
| N28 | C29 | C30 | H34 | 120.0° | 119.5° |
| N28 | C29 | C30 | C32 | 79.4° | 69.0° |
| N28 | C29 | C30 | N19 | 44.3° | 50.1° |
| C29 | N28 | C21 | H25 | 50.2° | 50.6° |
| C29 | N28 | C27 | H31 | 75.4° | 69.7° |
| N28 | C29 | H33 | H34 | 120.0° | 120.8° |
| N28 | C29 | C30 | H35 | 163.4° | 171.2° |
| C21 | C20 | N19 | H23 | 120.2° | 119.3° |
| C21 | C20 | N19 | H24 | 120.2° | 119.3° |
| C21 | C20 | N19 | C30 | 39.3° | 50.5° |
| C21 | C20 | N19 | C17 | 150.2° | 129.8° |
| C21 | C20 | H23 | H24 | 119.4° | 121.4° |
| C20 | C21 | C23 | H26 | 36.3° | 87.2° |
| C20 | C21 | C23 | H27 | 86.4° | 36.4° |
| C29 | C30 | N19 | C20 | 33.2° | 47.0° |
| C29 | C30 | C32 | N19 | 127.2° | 120.3° |
| C29 | C30 | C32 | H35 | 117.0° | 119.8° |
| C29 | C30 | N19 | H35 | 118.6° | 120.8° |
| C29 | C30 | C32 | N34 | 73.9° | 80.0° |
| C29 | C30 | C32 | O33 | 107.9° | 100.0° |
| C29 | C30 | N19 | C17 | 155.9° | 133.3° |
| C30 | C29 | H33 | H34 | 120.0° | 121.9° |
| C37 | C38 | O39 | H40 | 119.9° | 119.7° |
| C37 | C38 | O39 | H41 | 119.9° | 119.8° |
| C38 | C37 | C35 | H38 | 120.3° | 119.8° |
| C38 | C37 | C35 | H39 | 120.3° | 119.7° |
| C37 | C38 | O39 | C40 | 51.8° | 49.3° |
| C38 | C37 | C35 | N34 | 87.4° | 168.2° |
| C38 | C37 | C35 | C45 | 34.0° | 48.2° |
| C38 | C37 | C35 | H37 | 154.6° | 71.8° |
| C38 | C37 | H38 | H39 | 119.2° | 120.6° |
| C37 | C38 | H40 | H41 | 120.2° | 120.5° |
| O39 | C38 | C37 | C35 | 55.7° | 64.8° |
| C38 | O39 | C40 | C45 | 23.8° | 17.2° |
| C38 | O39 | C40 | C41 | 155.4° | 162.9° |
| O39 | C38 | C37 | H38 | 64.6° | 54.9° |
| O39 | C38 | C37 | H39 | 176.0° | 175.6° |
| O39 | C38 | H40 | H41 | 120.3° | 120.6° |
| C20 | N19 | C30 | C32 | 92.8° | 72.8° |
| C20 | N19 | C30 | C17 | 170.9° | 179.7° |
| C20 | N19 | C17 | C9 | 6.8° | 5.1° |
| C20 | N19 | C17 | O18 | 176.9° | 174.9° |
| N19 | C20 | H23 | H24 | 119.4° | 121.3° |
| N19 | C20 | C21 | H25 | 65.6° | 63.9° |
| C20 | N19 | C30 | H35 | 151.7° | 167.8° |
| C37 | C35 | N34 | C32 | 84.0° | 154.8° |
| C37 | C35 | N34 | C45 | 124.4° | 120.1° |
| C37 | C35 | N34 | H37 | 117.3° | 119.9° |
| C37 | C35 | C45 | H37 | 120.5° | 120.0° |
| C37 | C35 | C45 | C40 | 5.9° | 17.7° |
| C37 | C35 | C45 | C44 | 174.4° | 162.3° |
| C37 | C35 | N34 | H36 | 96.0° | 25.2° |
| C35 | C37 | H38 | H39 | 119.2° | 120.5° |
| C35 | C37 | C38 | H40 | 64.2° | 175.5° |
| C35 | C37 | C38 | H41 | 175.6° | 54.9° |
| O39 | C40 | C45 | C35 | 0.9° | 0.4° |
| O39 | C40 | C45 | C41 | 179.2° | 179.9° |
| O39 | C40 | C45 | C44 | 178.8° | 179.7° |
| O39 | C40 | C41 | C42 | 179.7° | 179.8° |
| C40 | O39 | C38 | H40 | 68.1° | 168.9° |
| C40 | O39 | C38 | H41 | 171.8° | 70.5° |
| O39 | C40 | C41 | H42 | 0.3° | 0.3° |
| C32 | C30 | N19 | H35 | 115.5° | 119.5° |
| C30 | C32 | N34 | O33 | 178.1° | 180.0° |
| C32 | C30 | N19 | C17 | 78.1° | 107.0° |
| C30 | C32 | N34 | C35 | 176.6° | 180.0° |
| C32 | C30 | C29 | H33 | 160.6° | 172.0° |
| C32 | C30 | C29 | H34 | 40.6° | 50.5° |
| C30 | C32 | N34 | H36 | 3.4° | 0.0° |
| N19 | C30 | C32 | N34 | 158.9° | 159.6° |
| N19 | C30 | C32 | O33 | 19.3° | 20.3° |
| C30 | N19 | C17 | C9 | 177.2° | 175.1° |
| C30 | N19 | C17 | O18 | 6.4° | 4.9° |
| C30 | N19 | C20 | H23 | 80.8° | 169.8° |
| C30 | N19 | C20 | H24 | 159.5° | 68.9° |
| N19 | C30 | C29 | H33 | 75.7° | 68.9° |
| N19 | C30 | C29 | H34 | 164.3° | 169.6° |
| C32 | N34 | C35 | H36 | 180.0° | 180.0° |
| C32 | N34 | C35 | C45 | 151.6° | 85.1° |
| N34 | C32 | C30 | H35 | 43.1° | 39.8° |
| C32 | N34 | C35 | H37 | 33.3° | 34.9° |
| O33 | C32 | N34 | C35 | 1.5° | 0.0° |
| O33 | C32 | C30 | H35 | 135.1° | 140.1° |
| O33 | C32 | N34 | H36 | 178.4° | 180.0° |
| N19 | C17 | C9 | O18 | 176.4° | 180.0° |
| N19 | C17 | C9 | C11 | 78.4° | 80.2° |
| N19 | C17 | C9 | N8 | 158.5° | 159.7° |
| N19 | C17 | C9 | H11 | 39.9° | 39.7° |
| C17 | N19 | C20 | H23 | 89.7° | 10.5° |
| C17 | N19 | C20 | H24 | 30.0° | 110.9° |
| C17 | N19 | C30 | H35 | 37.4° | 12.5° |
| N34 | C35 | C45 | H37 | 118.7° | 120.0° |
| N34 | C35 | C45 | C40 | 114.9° | 137.8° |
| N34 | C35 | C45 | C44 | 64.8° | 42.3° |
| N34 | C35 | C37 | H38 | 152.3° | 48.4° |
| N34 | C35 | C37 | H39 | 32.9° | 72.1° |
| C35 | C45 | C40 | C44 | 179.7° | 179.9° |
| C35 | C45 | C40 | C41 | 179.9° | 179.7° |
| C35 | C45 | C44 | C43 | 179.8° | 179.8° |
| C45 | C35 | N34 | H36 | 28.4° | 95.0° |
| C45 | C35 | C37 | H38 | 86.3° | 71.6° |
| C45 | C35 | C37 | H39 | 154.3° | 167.9° |
| C35 | C45 | C44 | H45 | 0.2° | 0.2° |
| C45 | C40 | C41 | C42 | 0.5° | 0.1° |
| C40 | C45 | C44 | C43 | 0.2° | 0.1° |
| C40 | C45 | C35 | H37 | 126.4° | 102.2° |
| C45 | C40 | C41 | H42 | 179.5° | 179.8° |
| C40 | C45 | C44 | H45 | 179.8° | 179.9° |
| C41 | C40 | C45 | C44 | 0.4° | 0.2° |
| C40 | C41 | C42 | H42 | 180.0° | 179.9° |
| C40 | C41 | C42 | C43 | 1.6° | 0.0° |
| C40 | C41 | C42 | H43 | 178.5° | 180.0° |
| C45 | C44 | C43 | H45 | 180.0° | 180.0° |
| C45 | C44 | C43 | C42 | 0.9° | 0.0° |
| C44 | C45 | C35 | H37 | 53.9° | 77.7° |
| C45 | C44 | C43 | H44 | 179.1° | 180.0° |
| C41 | C42 | C43 | C44 | 1.8° | 0.1° |
| C41 | C42 | C43 | H43 | 180.0° | 180.0° |
| C41 | C42 | C43 | H44 | 178.2° | 179.9° |
| C17 | C9 | C11 | N8 | 119.4° | 120.1° |
| C17 | C9 | C11 | H11 | 118.6° | 119.9° |
| C17 | C9 | N8 | H11 | 118.1° | 120.0° |
| C17 | C9 | C11 | C16 | 177.9° | 174.6° |
| C17 | C9 | C11 | C12 | 53.0° | 65.4° |
| C17 | C9 | N8 | C6 | 124.1° | 155.0° |
| C17 | C9 | N8 | H10 | 55.9° | 25.0° |
| C17 | C9 | C11 | H12 | 64.6° | 54.5° |
| O18 | C17 | C9 | C11 | 105.2° | 99.8° |
| O18 | C17 | C9 | N8 | 17.8° | 20.3° |
| O18 | C17 | C9 | H11 | 136.5° | 140.3° |
| C11 | C9 | N8 | H11 | 121.1° | 120.0° |
| C9 | C11 | C16 | C12 | 122.2° | 119.9° |
| C9 | C11 | C16 | H12 | 117.4° | 120.1° |
| C9 | C11 | C12 | H12 | 117.5° | 120.0° |
| C9 | C11 | C16 | C15 | 175.4° | 180.0° |
| C9 | C11 | C12 | C13 | 176.9° | 180.0° |
| C11 | C9 | N8 | C6 | 115.1° | 85.0° |
| C11 | C9 | N8 | H10 | 64.9° | 95.0° |
| C9 | C11 | C16 | H13 | 64.5° | 60.1° |
| C9 | C11 | C16 | H14 | 55.3° | 59.9° |
| C9 | C11 | C12 | H21 | 56.9° | 60.0° |
| C9 | C11 | C12 | H22 | 63.2° | 60.0° |
| N8 | C9 | C11 | C16 | 58.4° | 65.3° |
| N8 | C9 | C11 | C12 | 66.4° | 54.6° |
| C9 | N8 | C6 | O7 | 2.1° | 0.0° |
| C9 | N8 | C6 | H10 | 180.0° | 180.0° |
| C9 | N8 | C6 | C3 | 179.2° | 180.0° |
| N8 | C9 | C11 | H12 | 175.9° | 174.6° |
| C16 | C11 | C12 | H12 | 120.4° | 120.0° |
| C11 | C16 | C15 | H13 | 120.1° | 120.0° |
| C11 | C16 | C15 | H14 | 120.1° | 120.0° |
| C11 | C16 | C15 | C14 | 54.5° | 60.1° |
| C16 | C11 | C12 | C13 | 54.8° | 60.0° |
| C16 | C11 | C9 | H11 | 63.5° | 54.7° |
| C11 | C16 | H13 | H14 | 119.8° | 120.0° |
| C11 | C16 | C15 | H15 | 65.6° | 180.0° |
| C11 | C16 | C15 | H16 | 174.7° | 60.0° |
| C16 | C11 | C12 | H21 | 65.1° | 59.9° |
| C16 | C11 | C12 | H22 | 174.8° | 180.0° |
| C12 | C11 | C16 | C15 | 53.2° | 60.1° |
| C11 | C12 | C13 | H21 | 120.0° | 120.0° |
| C11 | C12 | C13 | H22 | 119.9° | 120.0° |
| C11 | C12 | C13 | C14 | 58.0° | 60.0° |
| C12 | C11 | C9 | H11 | 171.7° | 174.7° |
| C12 | C11 | C16 | H13 | 173.3° | 180.0° |
| C12 | C11 | C16 | H14 | 66.9° | 60.0° |
| C11 | C12 | C13 | H19 | 178.1° | 180.0° |
| C11 | C12 | C13 | H20 | 62.0° | 60.0° |
| C11 | C12 | H21 | H22 | 120.1° | 120.1° |
| C44 | C43 | C42 | H44 | 180.0° | 180.0° |
| C44 | C43 | C42 | H43 | 178.3° | 179.9° |
| C43 | C42 | C41 | H42 | 178.4° | 180.0° |
| C42 | C43 | C44 | H45 | 179.1° | 180.0° |
| C16 | C15 | C14 | H15 | 120.1° | 120.0° |
| C16 | C15 | C14 | H16 | 120.1° | 120.1° |
| C16 | C15 | C14 | C13 | 60.2° | 60.1° |
| C15 | C16 | C11 | H12 | 67.2° | 59.9° |
| C15 | C16 | H13 | H14 | 119.7° | 120.0° |
| C16 | C15 | H15 | H16 | 119.6° | 120.1° |
| C16 | C15 | C14 | H17 | 179.7° | 60.0° |
| C16 | C15 | C14 | H18 | 59.9° | 180.0° |
| O7 | C6 | N8 | C3 | 177.1° | 180.0° |
| O7 | C6 | C3 | C5 | 103.4° | 120.0° |
| O7 | C6 | C3 | N2 | 19.1° | 0.0° |
| O7 | C6 | C3 | H6 | 138.6° | 120.0° |
| O7 | C6 | N8 | H10 | 177.9° | 180.0° |
| C15 | C14 | C13 | C12 | 61.9° | 60.0° |
| C15 | C14 | C13 | H17 | 120.1° | 120.0° |
| C15 | C14 | C13 | H18 | 120.1° | 120.0° |
| C14 | C15 | C16 | H13 | 174.6° | 180.0° |
| C14 | C15 | C16 | H14 | 65.6° | 60.0° |
| C14 | C15 | H15 | H16 | 119.6° | 120.0° |
| C15 | C14 | H17 | H18 | 119.6° | 120.0° |
| C15 | C14 | C13 | H19 | 178.1° | 180.0° |
| C15 | C14 | C13 | H20 | 58.1° | 59.9° |
| C12 | C13 | C14 | H19 | 120.0° | 120.0° |
| C12 | C13 | C14 | H20 | 120.0° | 120.0° |
| C13 | C12 | C11 | H12 | 65.6° | 60.1° |
| C12 | C13 | C14 | H17 | 178.0° | 60.0° |
| C12 | C13 | C14 | H18 | 58.2° | 180.0° |
| C12 | C13 | H19 | H20 | 119.9° | 119.9° |
| C13 | C12 | H21 | H22 | 120.1° | 120.0° |
| C13 | C14 | C15 | H15 | 60.0° | 180.0° |
| C13 | C14 | C15 | H16 | 179.7° | 60.0° |
| C13 | C14 | H17 | H18 | 119.6° | 120.0° |
| C14 | C13 | H19 | H20 | 120.0° | 120.1° |
| C14 | C13 | C12 | H21 | 61.9° | 60.0° |
| C14 | C13 | C12 | H22 | 178.0° | 180.0° |
| N8 | C6 | C3 | C5 | 79.5° | 60.0° |
| N8 | C6 | C3 | N2 | 158.1° | 180.0° |
| N8 | C6 | C3 | H6 | 38.5° | 60.0° |
| C6 | N8 | C9 | H11 | 6.0° | 35.0° |
| C6 | C3 | C5 | N2 | 123.1° | 120.0° |
| C6 | C3 | C5 | H6 | 118.2° | 120.0° |
| C6 | C3 | N2 | H6 | 119.4° | 120.0° |
| C6 | C3 | N2 | C1 | 69.1° | 155.0° |
| C6 | C3 | N2 | H1 | 51.6° | 31.1° |
| C6 | C3 | C5 | H7 | 180.0° | 60.0° |
| C6 | C3 | C5 | H8 | 60.0° | 60.0° |
| C6 | C3 | C5 | H9 | 60.0° | 180.0° |
| C3 | C6 | N8 | H10 | 0.8° | 0.0° |
| C5 | C3 | N2 | H6 | 118.3° | 120.0° |
| C5 | C3 | N2 | C1 | 168.5° | 85.0° |
| C5 | C3 | N2 | H1 | 70.8° | 151.1° |
| C3 | C5 | H7 | H8 | 120.0° | 120.0° |
| C3 | C5 | H7 | H9 | 120.0° | 120.0° |
| C3 | C5 | H8 | H9 | 120.0° | 120.0° |
| C3 | N2 | C1 | H1 | 120.7° | 124.0° |
| C3 | N2 | C1 | H3 | 180.0° | 60.0° |
| C3 | N2 | C1 | H4 | 60.0° | 60.0° |
| C3 | N2 | C1 | H5 | 60.0° | 180.0° |
| N2 | C3 | C5 | H7 | 56.8° | 60.0° |
| N2 | C3 | C5 | H8 | 63.2° | 180.0° |
| N2 | C3 | C5 | H9 | 176.9° | 60.0° |
| N2 | C1 | H3 | H4 | 120.0° | 119.9° |
| N2 | C1 | H3 | H5 | 120.0° | 120.0° |
| N2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | N2 | C3 | H6 | 50.3° | 35.0° |
| H1 | N2 | C1 | H3 | 59.3° | 176.0° |
| H1 | N2 | C1 | H4 | 179.3° | 64.0° |
| H1 | N2 | C1 | H5 | 60.7° | 56.0° |
| H1 | N2 | C3 | H6 | 171.0° | 88.9° |
| H3 | C1 | H4 | H5 | 120.0° | 120.1° |
| H6 | C3 | C5 | H7 | 61.8° | 179.9° |
| H6 | C3 | C5 | H8 | 178.1° | 60.0° |
| H6 | C3 | C5 | H9 | 58.2° | 60.0° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
| H10 | N8 | C9 | H11 | 174.0° | 145.0° |
| H11 | C9 | C11 | H12 | 54.0° | 65.4° |
| H12 | C11 | C16 | H13 | 52.8° | 60.0° |
| H12 | C11 | C16 | H14 | 172.7° | 180.0° |
| H12 | C11 | C12 | H21 | 174.4° | 180.0° |
| H12 | C11 | C12 | H22 | 54.3° | 59.9° |
| H13 | C16 | C15 | H15 | 54.5° | 60.1° |
| H13 | C16 | C15 | H16 | 65.3° | 60.0° |
| H14 | C16 | C15 | H15 | 174.3° | 59.9° |
| H14 | C16 | C15 | H16 | 54.5° | 180.0° |
| H15 | C15 | C14 | H17 | 60.2° | 60.0° |
| H15 | C15 | C14 | H18 | 179.9° | 60.0° |
| H16 | C15 | C14 | H17 | 59.6° | 180.0° |
| H16 | C15 | C14 | H18 | 60.2° | 60.0° |
| H17 | C14 | C13 | H19 | 57.9° | 60.0° |
| H17 | C14 | C13 | H20 | 62.0° | 180.0° |
| H18 | C14 | C13 | H19 | 61.8° | 60.0° |
| H18 | C14 | C13 | H20 | 178.2° | 60.1° |
| H19 | C13 | C12 | H21 | 58.1° | 60.0° |
| H19 | C13 | C12 | H22 | 62.0° | 60.0° |
| H20 | C13 | C12 | H21 | 178.0° | 180.0° |
| H20 | C13 | C12 | H22 | 58.0° | 60.0° |
| H23 | C20 | C21 | H25 | 174.3° | 55.4° |
| H24 | C20 | C21 | H25 | 54.6° | 176.7° |
| H25 | C21 | C23 | H26 | 161.8° | 38.3° |
| H25 | C21 | C23 | H27 | 39.1° | 161.9° |
| H26 | C23 | C24 | H28 | 40.9° | 79.1° |
| H27 | C23 | C24 | H28 | 81.8° | 44.5° |
| H28 | C24 | C26 | H29 | 141.8° | 140.2° |
| H28 | C24 | C26 | H30 | 0.7° | 4.4° |
| H28 | C24 | C27 | H31 | 1.8° | 1.8° |
| H29 | C26 | C27 | H31 | 143.0° | 141.3° |
| H30 | C26 | C27 | H31 | 1.9° | 3.3° |
| H33 | C29 | C30 | H35 | 43.4° | 52.1° |
| H34 | C29 | C30 | H35 | 76.6° | 69.3° |
| H36 | N34 | C35 | H37 | 146.7° | 145.1° |
| H37 | C35 | C37 | H38 | 34.3° | 168.4° |
| H37 | C35 | C37 | H39 | 85.1° | 47.9° |
| H38 | C37 | C38 | H40 | 175.5° | 64.8° |
| H38 | C37 | C38 | H41 | 55.3° | 174.7° |
| H39 | C37 | C38 | H40 | 56.1° | 55.9° |
| H39 | C37 | C38 | H41 | 64.1° | 64.7° |
| H42 | C41 | C42 | H43 | 1.5° | 0.0° |
| H43 | C42 | C43 | H44 | 1.7° | 0.1° |
| H44 | C43 | C44 | H45 | 0.9° | 0.0° |
