PRD_001141
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | sing | 1.55Å | 1.55Å | |
| C23 | C21 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.55Å | 1.55Å | |
| O7 | C6 | doub | 1.21Å | 1.22Å | |
| C1 | N2 | sing | 1.47Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C16 | C11 | sing | 1.53Å | 1.53Å | |
| N2 | C3 | sing | 1.47Å | 1.48Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | N26 | sing | 1.49Å | 1.48Å | |
| C20 | N19 | sing | 1.48Å | 1.50Å | |
| C6 | C3 | sing | 1.51Å | 1.52Å | |
| C6 | N8 | sing | 1.35Å | 1.34Å | |
| C25 | N26 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | N8 | sing | 1.47Å | 1.45Å | |
| C9 | C17 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| N26 | C27 | sing | 1.46Å | 1.46Å | |
| N19 | C17 | sing | 1.35Å | 1.36Å | |
| N19 | C28 | sing | 1.47Å | 1.48Å | |
| C17 | O18 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C27 | C28 | sing | 1.54Å | 1.57Å | |
| C28 | C30 | sing | 1.51Å | 1.51Å | |
| O31 | C30 | doub | 1.21Å | 1.23Å | |
| C30 | N32 | sing | 1.35Å | 1.34Å | |
| N32 | C33 | sing | 1.47Å | 1.46Å | |
| C35 | C33 | sing | 1.53Å | 1.54Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C33 | C43 | sing | 1.51Å | 1.52Å | |
| C36 | O37 | sing | 1.43Å | 1.43Å | |
| C43 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| C43 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C42 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| O37 | C38 | sing | 1.36Å | 1.37Å | |
| C38 | C39 | doub | 1.39Å | 1.40Å | Aromatic |
| C41 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| 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 | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N8 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | 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 | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| N32 | H36 | sing | 0.97Å | 1.00Å | |
| C33 | H37 | sing | 1.09Å | 1.10Å | |
| C35 | H38 | sing | 1.09Å | 1.10Å | |
| C35 | H39 | sing | 1.09Å | 1.10Å | |
| C36 | H40 | sing | 1.09Å | 1.10Å | |
| C36 | H41 | sing | 1.09Å | 1.10Å | |
| C39 | H42 | sing | 1.08Å | 1.08Å | |
| C40 | H43 | sing | 1.08Å | 1.08Å | |
| C41 | H44 | sing | 1.08Å | 1.08Å | |
| C42 | H45 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C21 | 103.0° | 104.3° |
| C23 | C24 | C25 | 104.5° | 104.9° |
| C24 | C23 | H26 | 111.1° | 110.5° |
| C24 | C23 | H27 | 111.1° | 110.5° |
| C23 | C24 | H28 | 110.7° | 110.3° |
| C23 | C24 | H29 | 110.7° | 110.4° |
| C23 | C21 | C20 | 112.5° | 113.5° |
| C23 | C21 | N26 | 101.3° | 103.8° |
| C23 | C21 | H25 | 110.6° | 111.2° |
| C21 | C23 | H26 | 111.1° | 110.5° |
| C21 | C23 | H27 | 111.1° | 110.5° |
| C24 | C25 | N26 | 103.5° | 103.6° |
| C25 | C24 | H28 | 110.7° | 110.3° |
| C25 | C24 | H29 | 110.7° | 110.4° |
| C24 | C25 | H30 | 111.0° | 110.6° |
| C24 | C25 | H31 | 110.9° | 110.5° |
| O7 | C6 | C3 | 123.3° | 120.0° |
| O7 | C6 | N8 | 120.3° | 120.0° |
| C1 | N2 | C3 | 113.3° | 111.0° |
| C1 | N2 | H1 | 108.5° | 111.1° |
| N2 | C1 | H3 | 109.5° | 109.5° |
| N2 | C1 | H4 | 109.5° | 109.4° |
| N2 | C1 | H5 | 109.5° | 109.5° |
| C16 | C15 | C14 | 111.7° | 109.5° |
| C15 | C16 | C11 | 109.8° | 109.4° |
| C16 | C15 | H12 | 108.9° | 109.5° |
| C16 | C15 | H13 | 108.9° | 109.4° |
| C15 | C16 | H21 | 109.4° | 109.5° |
| C15 | C16 | H22 | 109.4° | 109.5° |
| C15 | C14 | C13 | 113.6° | 109.5° |
| C14 | C15 | H12 | 108.9° | 109.5° |
| C14 | C15 | H13 | 108.9° | 109.5° |
| C15 | C14 | H19 | 108.5° | 109.4° |
| C15 | C14 | H20 | 108.4° | 109.5° |
| C16 | C11 | C9 | 109.2° | 109.5° |
| C16 | C11 | C12 | 112.4° | 109.5° |
| C16 | C11 | H16 | 105.9° | 109.5° |
| C11 | C16 | H21 | 109.4° | 109.5° |
| C11 | C16 | H22 | 109.4° | 109.4° |
| N2 | C3 | C6 | 111.3° | 109.4° |
| N2 | C3 | C5 | 112.2° | 109.5° |
| C3 | N2 | H1 | 108.5° | 111.0° |
| N2 | C3 | H6 | 107.8° | 109.5° |
| C20 | C21 | N26 | 110.3° | 107.2° |
| C21 | C20 | N19 | 111.6° | 106.7° |
| C21 | C20 | H23 | 108.9° | 110.0° |
| C21 | C20 | H24 | 108.9° | 110.1° |
| C20 | C21 | H25 | 110.6° | 110.4° |
| C21 | N26 | C25 | 101.8° | 103.7° |
| C21 | N26 | C27 | 112.6° | 109.5° |
| N26 | C21 | H25 | 111.3° | 110.5° |
| C20 | N19 | C17 | 122.0° | 120.2° |
| C20 | N19 | C28 | 120.2° | 119.5° |
| N19 | C20 | H23 | 108.9° | 110.0° |
| N19 | C20 | H24 | 108.9° | 110.0° |
| C3 | C6 | N8 | 116.4° | 120.0° |
| C6 | C3 | C5 | 110.9° | 109.4° |
| C6 | C3 | H6 | 107.3° | 109.4° |
| C6 | N8 | C9 | 123.7° | 120.0° |
| C6 | N8 | H14 | 118.1° | 120.0° |
| C25 | N26 | C27 | 115.6° | 116.2° |
| N26 | C25 | H30 | 110.9° | 110.6° |
| N26 | C25 | H31 | 110.9° | 110.6° |
| C14 | C13 | C12 | 113.7° | 109.5° |
| C14 | C13 | H10 | 108.4° | 109.5° |
| C14 | C13 | H11 | 108.4° | 109.5° |
| C13 | C14 | H19 | 108.4° | 109.5° |
| C13 | C14 | H20 | 108.4° | 109.5° |
| C11 | C9 | N8 | 98.1° | 109.5° |
| C11 | C9 | C17 | 117.3° | 109.5° |
| C9 | C11 | C12 | 116.8° | 109.5° |
| C11 | C9 | H15 | 110.8° | 109.5° |
| C9 | C11 | H16 | 105.9° | 109.5° |
| N8 | C9 | C17 | 106.7° | 109.5° |
| C9 | N8 | H14 | 118.1° | 120.0° |
| N8 | C9 | H15 | 112.0° | 109.5° |
| C9 | C17 | N19 | 122.6° | 120.0° |
| C9 | C17 | O18 | 116.6° | 120.0° |
| C17 | C9 | H15 | 111.1° | 109.5° |
| C11 | C12 | C13 | 110.4° | 109.5° |
| C12 | C11 | H16 | 105.8° | 109.5° |
| C11 | C12 | H17 | 109.2° | 109.4° |
| C11 | C12 | H18 | 109.3° | 109.4° |
| C5 | C3 | H6 | 107.1° | 109.5° |
| C3 | C5 | H7 | 109.5° | 109.5° |
| C3 | C5 | H8 | 109.4° | 109.5° |
| C3 | C5 | H9 | 109.5° | 109.5° |
| N26 | C27 | C28 | 109.0° | 107.7° |
| N26 | C27 | H33 | 109.6° | 109.9° |
| N26 | C27 | H34 | 109.6° | 109.8° |
| C17 | N19 | C28 | 117.7° | 120.3° |
| N19 | C17 | O18 | 120.8° | 120.0° |
| N19 | C28 | C27 | 114.0° | 109.6° |
| N19 | C28 | C30 | 108.9° | 109.4° |
| N19 | C28 | H35 | 107.5° | 109.3° |
| C12 | C13 | H10 | 108.4° | 109.5° |
| C12 | C13 | H11 | 108.4° | 109.5° |
| C13 | C12 | H17 | 109.2° | 109.5° |
| C13 | C12 | H18 | 109.2° | 109.5° |
| C27 | C28 | C30 | 112.5° | 109.6° |
| C28 | C27 | H33 | 109.6° | 109.9° |
| C28 | C27 | H34 | 109.6° | 109.7° |
| C27 | C28 | H35 | 106.4° | 109.5° |
| C28 | C30 | O31 | 122.1° | 120.0° |
| C28 | C30 | N32 | 117.0° | 120.0° |
| C30 | C28 | H35 | 107.1° | 109.3° |
| O31 | C30 | N32 | 120.9° | 120.0° |
| C30 | N32 | C33 | 120.7° | 120.0° |
| C30 | N32 | H36 | 119.6° | 120.0° |
| N32 | C33 | C35 | 106.3° | 109.5° |
| N32 | C33 | C43 | 107.9° | 109.4° |
| C33 | N32 | H36 | 119.7° | 120.0° |
| N32 | C33 | H37 | 110.5° | 109.5° |
| C33 | C35 | C36 | 110.2° | 108.3° |
| C35 | C33 | C43 | 113.0° | 109.7° |
| C35 | C33 | H37 | 109.4° | 109.4° |
| C33 | C35 | H38 | 109.3° | 109.7° |
| C33 | C35 | H39 | 109.3° | 109.7° |
| C35 | C36 | O37 | 108.8° | 108.4° |
| C36 | C35 | H38 | 109.3° | 109.7° |
| C36 | C35 | H39 | 109.3° | 109.8° |
| C35 | C36 | H40 | 109.6° | 109.7° |
| C35 | C36 | H41 | 109.6° | 109.7° |
| C33 | C43 | C42 | 119.1° | 118.7° |
| C33 | C43 | C38 | 121.0° | 121.4° |
| C43 | C33 | H37 | 109.7° | 109.4° |
| C36 | O37 | C38 | 118.3° | 117.8° |
| O37 | C36 | H40 | 109.6° | 109.6° |
| O37 | C36 | H41 | 109.7° | 109.7° |
| C42 | C43 | C38 | 119.9° | 119.9° |
| C43 | C42 | C41 | 120.3° | 120.3° |
| C43 | C42 | H45 | 119.8° | 119.8° |
| C43 | C38 | O37 | 121.0° | 121.8° |
| C43 | C38 | C39 | 120.2° | 119.7° |
| C42 | C41 | C40 | 119.6° | 120.0° |
| C42 | C41 | H44 | 120.2° | 120.0° |
| C41 | C42 | H45 | 119.8° | 119.8° |
| O37 | C38 | C39 | 118.8° | 118.5° |
| C38 | C39 | C40 | 119.5° | 120.2° |
| C38 | C39 | H42 | 120.2° | 119.8° |
| C41 | C40 | C39 | 120.5° | 119.9° |
| C41 | C40 | H43 | 119.8° | 120.0° |
| C40 | C41 | H44 | 120.2° | 120.0° |
| C40 | C39 | H42 | 120.3° | 119.9° |
| C39 | C40 | H43 | 119.7° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H23 | C20 | H24 | 109.5° | 110.0° |
| H26 | C23 | H27 | 109.5° | 110.5° |
| H28 | C24 | H29 | 109.5° | 110.4° |
| H30 | C25 | H31 | 109.5° | 110.6° |
| H33 | C27 | H34 | 109.5° | 109.8° |
| H38 | C35 | H39 | 109.5° | 109.7° |
| H40 | C36 | H41 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C21 | H26 | 119.0° | 118.7° |
| C24 | C23 | C21 | H27 | 119.0° | 118.7° |
| C23 | C24 | C25 | H28 | 119.2° | 118.8° |
| C23 | C24 | C25 | H29 | 119.2° | 118.9° |
| C24 | C23 | C21 | C20 | 155.8° | 143.7° |
| C24 | C23 | C21 | N26 | 38.0° | 27.7° |
| C23 | C24 | C25 | N26 | 19.2° | 24.0° |
| C24 | C23 | C21 | H25 | 80.0° | 91.1° |
| C24 | C23 | H26 | H27 | 123.0° | 122.6° |
| C23 | C24 | H28 | H29 | 122.3° | 122.3° |
| C23 | C24 | C25 | H30 | 99.9° | 94.6° |
| C23 | C24 | C25 | H31 | 138.2° | 142.5° |
| C21 | C23 | C24 | C25 | 11.5° | 2.4° |
| C23 | C21 | C20 | N26 | 112.4° | 114.0° |
| C23 | C21 | C20 | H25 | 124.2° | 125.5° |
| C23 | C21 | N26 | H25 | 117.5° | 119.2° |
| C23 | C21 | C20 | N19 | 160.5° | 172.0° |
| C23 | C21 | N26 | C25 | 51.3° | 44.0° |
| C23 | C21 | N26 | C27 | 175.7° | 168.6° |
| C23 | C21 | C20 | H23 | 40.2° | 68.8° |
| C23 | C21 | C20 | H24 | 79.1° | 52.6° |
| C21 | C23 | H26 | H27 | 123.0° | 122.6° |
| C21 | C23 | C24 | H28 | 107.7° | 116.5° |
| C21 | C23 | C24 | H29 | 130.8° | 121.2° |
| C24 | C25 | N26 | C21 | 43.7° | 42.1° |
| C24 | C25 | N26 | H30 | 119.1° | 118.6° |
| C24 | C25 | N26 | H31 | 119.0° | 118.5° |
| C24 | C25 | N26 | C27 | 166.1° | 162.3° |
| C25 | C24 | C23 | H26 | 107.4° | 121.1° |
| C25 | C24 | C23 | H27 | 130.5° | 116.3° |
| C25 | C24 | H28 | H29 | 122.3° | 122.3° |
| C24 | C25 | H30 | H31 | 122.8° | 122.8° |
| O7 | C6 | C3 | N2 | 20.7° | 0.0° |
| O7 | C6 | C3 | N8 | 178.4° | 179.9° |
| O7 | C6 | N8 | C9 | 1.2° | 0.1° |
| O7 | C6 | C3 | C5 | 104.9° | 120.0° |
| O7 | C6 | C3 | H6 | 138.5° | 119.9° |
| O7 | C6 | N8 | H14 | 178.8° | 180.0° |
| C1 | N2 | C3 | H1 | 120.6° | 124.0° |
| C1 | N2 | C3 | C6 | 75.2° | 155.0° |
| C1 | N2 | C3 | C5 | 159.9° | 85.1° |
| N2 | C1 | H3 | H4 | 120.0° | 119.9° |
| N2 | C1 | H3 | H5 | 120.0° | 120.1° |
| N2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | N2 | C3 | H6 | 42.2° | 35.0° |
| C16 | C15 | C14 | H12 | 120.3° | 120.1° |
| C16 | C15 | C14 | H13 | 120.3° | 119.9° |
| C15 | C16 | C11 | H21 | 120.0° | 120.0° |
| C15 | C16 | C11 | H22 | 120.0° | 120.0° |
| C16 | C15 | C14 | C13 | 50.5° | 60.0° |
| C15 | C16 | C11 | C9 | 169.0° | 180.0° |
| C15 | C16 | C11 | C12 | 59.7° | 60.0° |
| C16 | C15 | H12 | H13 | 119.0° | 120.0° |
| C15 | C16 | C11 | H16 | 55.4° | 60.0° |
| C16 | C15 | C14 | H19 | 70.1° | 180.0° |
| C16 | C15 | C14 | H20 | 171.1° | 60.0° |
| C15 | C16 | H21 | H22 | 119.8° | 120.1° |
| C14 | C15 | C16 | C11 | 55.8° | 60.0° |
| C15 | C14 | C13 | H19 | 120.6° | 120.0° |
| C15 | C14 | C13 | H20 | 120.6° | 120.0° |
| C15 | C14 | C13 | C12 | 47.5° | 60.0° |
| C15 | C14 | C13 | H10 | 168.2° | 60.0° |
| C15 | C14 | C13 | H11 | 73.1° | 179.9° |
| C14 | C15 | H12 | H13 | 119.0° | 120.0° |
| C15 | C14 | H19 | H20 | 118.1° | 120.0° |
| C14 | C15 | C16 | H21 | 175.8° | 60.0° |
| C14 | C15 | C16 | H22 | 64.3° | 180.0° |
| C16 | C11 | C9 | C12 | 128.9° | 120.0° |
| C16 | C11 | C9 | H16 | 113.6° | 120.0° |
| C16 | C11 | C9 | N8 | 116.2° | 54.6° |
| C16 | C11 | C9 | C17 | 130.2° | 65.4° |
| C16 | C11 | C12 | H16 | 115.1° | 120.0° |
| C16 | C11 | C12 | C13 | 55.9° | 60.0° |
| C11 | C16 | C15 | H12 | 176.1° | 60.0° |
| C11 | C16 | C15 | H13 | 64.5° | 180.0° |
| C16 | C11 | C9 | H15 | 1.1° | 174.6° |
| C16 | C11 | C12 | H17 | 176.0° | 180.0° |
| C16 | C11 | C12 | H18 | 64.2° | 60.0° |
| C11 | C16 | H21 | H22 | 119.9° | 120.0° |
| N2 | C3 | C6 | C5 | 125.6° | 120.0° |
| N2 | C3 | C6 | H6 | 117.7° | 120.0° |
| N2 | C3 | C6 | N8 | 157.7° | 180.0° |
| N2 | C3 | C5 | H6 | 118.1° | 120.1° |
| C3 | N2 | C1 | H3 | 180.0° | 180.0° |
| C3 | N2 | C1 | H4 | 60.0° | 60.1° |
| C3 | N2 | C1 | H5 | 60.0° | 60.0° |
| N2 | C3 | C5 | H7 | 180.0° | 180.0° |
| N2 | C3 | C5 | H8 | 60.0° | 60.0° |
| N2 | C3 | C5 | H9 | 60.0° | 60.0° |
| C20 | C21 | N26 | H25 | 123.1° | 120.3° |
| C21 | C20 | N19 | H23 | 120.3° | 119.3° |
| C21 | C20 | N19 | H24 | 120.3° | 119.4° |
| C20 | C21 | N26 | C25 | 170.7° | 164.4° |
| C20 | C21 | N26 | C27 | 64.9° | 71.0° |
| C21 | C20 | N19 | C17 | 148.9° | 130.0° |
| C21 | C20 | N19 | C28 | 35.4° | 50.3° |
| C21 | C20 | H23 | H24 | 119.0° | 121.4° |
| C20 | C21 | C23 | H26 | 36.8° | 97.5° |
| C20 | C21 | C23 | H27 | 85.2° | 25.1° |
| N26 | C21 | C20 | N19 | 48.2° | 57.9° |
| C21 | N26 | C25 | C27 | 122.4° | 120.2° |
| C21 | N26 | C27 | C28 | 61.0° | 66.3° |
| N26 | C21 | C20 | H23 | 72.1° | 177.2° |
| N26 | C21 | C20 | H24 | 168.5° | 61.4° |
| N26 | C21 | C23 | H26 | 80.9° | 146.4° |
| N26 | C21 | C23 | H27 | 157.0° | 91.0° |
| C21 | N26 | C25 | H30 | 75.4° | 76.5° |
| C21 | N26 | C25 | H31 | 162.7° | 160.6° |
| C21 | N26 | C27 | H33 | 58.9° | 53.4° |
| C21 | N26 | C27 | H34 | 179.1° | 174.3° |
| C20 | N19 | C17 | C9 | 3.9° | 5.4° |
| C20 | N19 | C17 | C28 | 175.9° | 179.7° |
| C20 | N19 | C17 | O18 | 177.3° | 174.6° |
| C20 | N19 | C28 | C27 | 33.4° | 47.2° |
| C20 | N19 | C28 | C30 | 93.2° | 73.0° |
| N19 | C20 | H23 | H24 | 119.0° | 121.4° |
| N19 | C20 | C21 | H25 | 75.3° | 62.5° |
| C20 | N19 | C28 | H35 | 151.0° | 167.3° |
| C3 | C6 | N8 | C9 | 177.3° | 180.0° |
| C6 | C3 | C5 | H6 | 116.8° | 120.0° |
| C6 | C3 | N2 | H1 | 164.2° | 81.0° |
| C6 | C3 | C5 | H7 | 54.9° | 60.0° |
| C6 | C3 | C5 | H8 | 174.9° | 180.0° |
| C6 | C3 | C5 | H9 | 65.1° | 60.0° |
| C3 | C6 | N8 | H14 | 2.7° | 0.1° |
| C6 | N8 | C9 | C11 | 110.7° | 85.1° |
| C6 | N8 | C9 | H14 | 180.0° | 180.0° |
| C6 | N8 | C9 | C17 | 127.5° | 155.0° |
| N8 | C6 | C3 | C5 | 76.7° | 60.0° |
| N8 | C6 | C3 | H6 | 40.0° | 60.0° |
| C6 | N8 | C9 | H15 | 5.7° | 35.0° |
| C25 | N26 | C27 | C28 | 177.5° | 176.7° |
| C25 | N26 | C21 | H25 | 66.2° | 75.2° |
| N26 | C25 | C24 | H28 | 138.4° | 142.8° |
| N26 | C25 | C24 | H29 | 100.0° | 94.9° |
| N26 | C25 | H30 | H31 | 122.7° | 122.9° |
| C25 | N26 | C27 | H33 | 57.5° | 63.6° |
| C25 | N26 | C27 | H34 | 62.6° | 57.3° |
| C14 | C13 | C12 | C11 | 49.2° | 60.0° |
| C14 | C13 | C12 | H10 | 120.6° | 120.0° |
| C14 | C13 | C12 | H11 | 120.6° | 120.0° |
| C14 | C13 | H10 | H11 | 118.0° | 120.0° |
| C13 | C14 | C15 | H12 | 170.9° | 60.0° |
| C13 | C14 | C15 | H13 | 69.8° | 180.0° |
| C14 | C13 | C12 | H17 | 169.4° | 180.0° |
| C14 | C13 | C12 | H18 | 70.9° | 60.0° |
| C13 | C14 | H19 | H20 | 118.1° | 120.0° |
| C11 | C9 | N8 | C17 | 121.7° | 120.0° |
| C11 | C9 | N8 | H15 | 116.4° | 120.0° |
| C11 | C9 | C17 | H15 | 128.9° | 120.0° |
| C9 | C11 | C12 | H16 | 117.5° | 120.0° |
| C11 | C9 | C17 | N19 | 95.3° | 80.4° |
| C11 | C9 | C17 | O18 | 85.8° | 99.6° |
| C9 | C11 | C12 | C13 | 176.7° | 180.0° |
| C11 | C9 | N8 | H14 | 69.3° | 95.0° |
| C9 | C11 | C12 | H17 | 56.6° | 60.0° |
| C9 | C11 | C12 | H18 | 63.1° | 60.0° |
| C9 | C11 | C16 | H21 | 49.0° | 60.0° |
| C9 | C11 | C16 | H22 | 70.9° | 60.0° |
| N8 | C9 | C17 | H15 | 122.4° | 120.0° |
| N8 | C9 | C11 | C12 | 114.9° | 65.4° |
| N8 | C9 | C17 | N19 | 156.0° | 159.7° |
| N8 | C9 | C17 | O18 | 22.8° | 20.4° |
| N8 | C9 | C11 | H16 | 2.6° | 174.6° |
| C17 | C9 | C11 | C12 | 1.3° | 174.6° |
| C9 | C17 | N19 | O18 | 178.8° | 180.0° |
| C9 | C17 | N19 | C28 | 179.7° | 174.9° |
| C17 | C9 | N8 | H14 | 52.5° | 25.0° |
| C17 | C9 | C11 | H16 | 116.2° | 54.6° |
| C11 | C12 | C13 | H17 | 120.1° | 120.0° |
| C11 | C12 | C13 | H18 | 120.2° | 120.0° |
| C11 | C12 | C13 | H10 | 169.9° | 60.0° |
| C11 | C12 | C13 | H11 | 71.4° | 180.0° |
| C12 | C11 | C9 | H15 | 127.7° | 54.6° |
| C11 | C12 | H17 | H18 | 119.6° | 120.0° |
| C12 | C11 | C16 | H21 | 179.7° | 60.0° |
| C12 | C11 | C16 | H22 | 60.4° | 180.0° |
| C5 | C3 | N2 | H1 | 39.3° | 39.0° |
| C3 | C5 | H7 | H8 | 120.0° | 120.0° |
| C3 | C5 | H7 | H9 | 120.0° | 120.0° |
| C3 | C5 | H8 | H9 | 120.0° | 120.0° |
| N26 | C27 | C28 | N19 | 43.8° | 51.7° |
| N26 | C27 | C28 | H33 | 119.9° | 119.7° |
| N26 | C27 | C28 | H34 | 119.9° | 119.4° |
| N26 | C27 | C28 | C30 | 80.9° | 68.4° |
| C27 | N26 | C21 | H25 | 58.2° | 49.4° |
| C27 | N26 | C25 | H30 | 47.0° | 43.7° |
| C27 | N26 | C25 | H31 | 74.9° | 79.2° |
| N26 | C27 | H33 | H34 | 120.2° | 120.8° |
| N26 | C27 | C28 | H35 | 162.1° | 171.6° |
| C17 | N19 | C28 | C27 | 150.7° | 133.0° |
| C17 | N19 | C28 | C30 | 82.8° | 106.7° |
| N19 | C17 | C9 | H15 | 33.6° | 39.6° |
| C17 | N19 | C20 | H23 | 90.8° | 10.7° |
| C17 | N19 | C20 | H24 | 28.5° | 110.6° |
| C17 | N19 | C28 | H35 | 33.0° | 13.0° |
| C28 | N19 | C17 | O18 | 1.4° | 5.2° |
| N19 | C28 | C27 | C30 | 124.7° | 120.1° |
| N19 | C28 | C27 | H35 | 118.3° | 120.0° |
| N19 | C28 | C30 | H35 | 116.0° | 119.7° |
| N19 | C28 | C30 | O31 | 19.2° | 0.1° |
| N19 | C28 | C30 | N32 | 158.1° | 180.0° |
| C28 | N19 | C20 | H23 | 85.0° | 169.5° |
| C28 | N19 | C20 | H24 | 155.7° | 69.1° |
| N19 | C28 | C27 | H33 | 76.2° | 68.0° |
| N19 | C28 | C27 | H34 | 163.7° | 171.1° |
| O18 | C17 | C9 | H15 | 145.3° | 140.4° |
| C12 | C13 | H10 | H11 | 118.1° | 120.0° |
| C13 | C12 | C11 | H16 | 59.2° | 60.0° |
| C13 | C12 | H17 | H18 | 119.5° | 120.0° |
| C12 | C13 | C14 | H19 | 73.1° | 180.0° |
| C12 | C13 | C14 | H20 | 168.1° | 60.0° |
| C27 | C28 | C30 | H35 | 116.6° | 120.0° |
| C27 | C28 | C30 | O31 | 108.2° | 120.2° |
| C27 | C28 | C30 | N32 | 74.5° | 59.8° |
| C28 | C27 | H33 | H34 | 120.2° | 120.8° |
| C28 | C30 | O31 | N32 | 177.2° | 179.9° |
| C28 | C30 | N32 | C33 | 178.8° | 179.9° |
| C30 | C28 | C27 | H33 | 159.2° | 171.9° |
| C30 | C28 | C27 | H34 | 39.0° | 51.0° |
| C28 | C30 | N32 | H36 | 1.2° | 0.0° |
| O31 | C30 | N32 | C33 | 1.4° | 0.0° |
| O31 | C30 | C28 | H35 | 135.2° | 119.8° |
| O31 | C30 | N32 | H36 | 178.6° | 180.0° |
| C30 | N32 | C33 | H36 | 180.0° | 180.0° |
| C30 | N32 | C33 | C35 | 87.1° | 154.8° |
| C30 | N32 | C33 | C43 | 151.4° | 85.0° |
| N32 | C30 | C28 | H35 | 42.1° | 60.3° |
| C30 | N32 | C33 | H37 | 31.5° | 34.9° |
| N32 | C33 | C35 | C43 | 118.2° | 120.0° |
| N32 | C33 | C35 | H37 | 119.3° | 119.9° |
| N32 | C33 | C35 | C36 | 154.7° | 168.2° |
| N32 | C33 | C43 | H37 | 120.4° | 119.9° |
| N32 | C33 | C43 | C42 | 54.0° | 42.3° |
| N32 | C33 | C43 | C38 | 125.0° | 137.8° |
| N32 | C33 | C35 | H38 | 34.6° | 48.6° |
| N32 | C33 | C35 | H39 | 85.2° | 72.0° |
| C33 | C35 | C36 | H38 | 120.1° | 119.7° |
| C33 | C35 | C36 | H39 | 120.1° | 119.7° |
| C35 | C33 | C43 | H37 | 122.3° | 120.0° |
| C33 | C35 | C36 | O37 | 58.4° | 64.8° |
| C35 | C33 | C43 | C42 | 171.3° | 162.3° |
| C35 | C33 | C43 | C38 | 7.7° | 17.7° |
| C35 | C33 | N32 | H36 | 92.9° | 25.2° |
| C33 | C35 | H38 | H39 | 119.6° | 120.6° |
| C33 | C35 | C36 | H40 | 178.2° | 175.5° |
| C33 | C35 | C36 | H41 | 61.6° | 55.0° |
| C36 | C35 | C33 | C43 | 36.5° | 48.2° |
| C35 | C36 | O37 | H40 | 119.9° | 119.7° |
| C35 | C36 | O37 | H41 | 119.9° | 119.8° |
| C35 | C36 | O37 | C38 | 53.4° | 49.2° |
| C36 | C35 | C33 | H37 | 86.0° | 71.9° |
| C36 | C35 | H38 | H39 | 119.7° | 120.6° |
| C35 | C36 | H40 | H41 | 120.3° | 120.6° |
| C33 | C43 | C42 | C38 | 179.0° | 180.0° |
| C33 | C43 | C42 | C41 | 180.0° | 179.8° |
| C33 | C43 | C38 | O37 | 0.5° | 0.4° |
| C33 | C43 | C38 | C39 | 179.6° | 179.7° |
| C43 | C33 | N32 | H36 | 28.6° | 95.0° |
| C43 | C33 | C35 | H38 | 83.6° | 71.5° |
| C43 | C33 | C35 | H39 | 156.6° | 167.9° |
| C33 | C43 | C42 | H45 | 0.0° | 0.2° |
| C36 | O37 | C38 | C43 | 23.9° | 17.1° |
| C36 | O37 | C38 | C39 | 156.0° | 162.9° |
| O37 | C36 | C35 | H38 | 61.8° | 54.9° |
| O37 | C36 | C35 | H39 | 178.5° | 175.5° |
| O37 | C36 | H40 | H41 | 120.3° | 120.5° |
| C43 | C42 | C41 | H45 | 180.0° | 180.0° |
| C42 | C43 | C38 | O37 | 179.5° | 179.7° |
| C42 | C43 | C38 | C39 | 0.6° | 0.3° |
| C43 | C42 | C41 | C40 | 1.4° | 0.0° |
| C42 | C43 | C33 | H37 | 66.4° | 77.7° |
| C43 | C42 | C41 | H44 | 178.6° | 180.0° |
| C38 | C43 | C42 | C41 | 1.0° | 0.2° |
| C43 | C38 | O37 | C39 | 179.9° | 180.0° |
| C43 | C38 | C39 | C40 | 0.6° | 0.2° |
| C38 | C43 | C33 | H37 | 114.6° | 102.3° |
| C43 | C38 | C39 | H42 | 179.4° | 179.8° |
| C38 | C43 | C42 | H45 | 179.0° | 179.9° |
| C42 | C41 | C40 | H44 | 180.0° | 180.0° |
| C42 | C41 | C40 | C39 | 1.4° | 0.1° |
| C42 | C41 | C40 | H43 | 178.6° | 179.9° |
| O37 | C38 | C39 | C40 | 179.5° | 179.8° |
| C38 | O37 | C36 | H40 | 173.3° | 168.9° |
| C38 | O37 | C36 | H41 | 66.5° | 70.6° |
| O37 | C38 | C39 | H42 | 0.5° | 0.2° |
| C38 | C39 | C40 | C41 | 1.0° | 0.0° |
| C38 | C39 | C40 | H42 | 180.0° | 180.0° |
| C38 | C39 | C40 | H43 | 179.0° | 180.0° |
| C41 | C40 | C39 | H43 | 180.0° | 180.0° |
| C41 | C40 | C39 | H42 | 179.0° | 180.0° |
| C40 | C41 | C42 | H45 | 178.6° | 179.9° |
| C39 | C40 | C41 | H44 | 178.6° | 179.9° |
| H1 | N2 | C1 | H3 | 59.4° | 56.0° |
| H1 | N2 | C1 | H4 | 60.6° | 64.0° |
| H1 | N2 | C1 | H5 | 179.4° | 176.0° |
| H1 | N2 | C3 | H6 | 78.3° | 159.0° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H6 | C3 | C5 | H7 | 61.9° | 60.0° |
| H6 | C3 | C5 | H8 | 58.1° | 60.0° |
| H6 | C3 | C5 | H9 | 178.1° | 180.0° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
| H10 | C13 | C12 | H17 | 70.0° | 60.0° |
| H10 | C13 | C12 | H18 | 49.7° | 180.0° |
| H10 | C13 | C14 | H19 | 47.6° | 60.0° |
| H10 | C13 | C14 | H20 | 71.2° | 180.0° |
| H11 | C13 | C12 | H17 | 48.7° | 60.0° |
| H11 | C13 | C12 | H18 | 168.4° | 60.1° |
| H11 | C13 | C14 | H19 | 166.3° | 60.0° |
| H11 | C13 | C14 | H20 | 47.5° | 60.0° |
| H12 | C15 | C14 | H19 | 50.3° | 60.0° |
| H12 | C15 | C14 | H20 | 68.5° | 180.0° |
| H12 | C15 | C16 | H21 | 63.8° | 180.0° |
| H12 | C15 | C16 | H22 | 56.1° | 60.0° |
| H13 | C15 | C14 | H19 | 169.6° | 60.1° |
| H13 | C15 | C14 | H20 | 50.8° | 59.9° |
| H13 | C15 | C16 | H21 | 55.5° | 60.0° |
| H13 | C15 | C16 | H22 | 175.4° | 60.1° |
| H14 | N8 | C9 | H15 | 174.3° | 145.0° |
| H15 | C9 | C11 | H16 | 114.7° | 65.4° |
| H16 | C11 | C12 | H17 | 60.9° | 60.0° |
| H16 | C11 | C12 | H18 | 179.3° | 180.0° |
| H16 | C11 | C16 | H21 | 64.6° | 180.0° |
| H16 | C11 | C16 | H22 | 175.5° | 60.0° |
| H23 | C20 | C21 | H25 | 164.4° | 56.8° |
| H24 | C20 | C21 | H25 | 45.0° | 178.1° |
| H25 | C21 | C23 | H26 | 161.0° | 27.6° |
| H25 | C21 | C23 | H27 | 38.9° | 150.2° |
| H26 | C23 | C24 | H28 | 133.4° | 2.2° |
| H26 | C23 | C24 | H29 | 11.8° | 120.1° |
| H27 | C23 | C24 | H28 | 11.3° | 124.9° |
| H27 | C23 | C24 | H29 | 110.2° | 2.6° |
| H28 | C24 | C25 | H30 | 19.3° | 24.3° |
| H28 | C24 | C25 | H31 | 102.6° | 98.6° |
| H29 | C24 | C25 | H30 | 140.9° | 146.6° |
| H29 | C24 | C25 | H31 | 19.0° | 23.7° |
| H33 | C27 | C28 | H35 | 42.1° | 52.0° |
| H34 | C27 | C28 | H35 | 78.0° | 68.9° |
| H36 | N32 | C33 | H37 | 148.5° | 145.1° |
| H37 | C33 | C35 | H38 | 153.9° | 168.5° |
| H37 | C33 | C35 | H39 | 34.1° | 47.9° |
| H38 | C35 | C36 | H40 | 58.1° | 64.8° |
| H38 | C35 | C36 | H41 | 178.3° | 174.6° |
| H39 | C35 | C36 | H40 | 61.7° | 55.8° |
| H39 | C35 | C36 | H41 | 58.5° | 64.7° |
| H42 | C39 | C40 | H43 | 1.0° | 0.0° |
| H43 | C40 | C41 | H44 | 1.4° | 0.0° |
| H44 | C41 | C42 | H45 | 1.4° | 0.0° |
