PRD_001076
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | O2 | sing | 1.35Å | 1.33Å | |
| O2 | C2 | sing | 1.45Å | 1.44Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C11 | sing | 1.53Å | 1.55Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C13 | sing | 1.53Å | 1.55Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | C14 | sing | 1.47Å | 1.44Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C16 | sing | 1.53Å | 1.56Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | N3 | sing | 1.47Å | 1.46Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| N3 | C19 | sing | 1.37Å | 1.31Å | |
| N3 | H25 | sing | 0.97Å | 1.00Å | |
| C19 | N4 | sing | 1.33Å | 1.28Å | |
| C19 | N5 | doub | 1.33Å | 1.31Å | |
| N4 | H26 | sing | 0.97Å | 1.00Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| N5 | H28 | sing | 0.97Å | 1.00Å | |
| N5 | H29 | sing | 0.97Å | 1.00Å | |
| N6 | C20 | sing | 1.47Å | 1.45Å | |
| N6 | C24 | sing | 1.47Å | 1.45Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | C22 | sing | 1.54Å | 1.55Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | O5 | doub | 1.21Å | 1.22Å | |
| C22 | C23 | sing | 1.55Å | 1.54Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.55Å | 1.54Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| N7 | C25 | sing | 1.46Å | 1.45Å | |
| N7 | H37 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C25 | C27 | sing | 1.53Å | 1.55Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C26 | O6 | doub | 1.21Å | 1.22Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.55Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H42 | sing | 1.09Å | 1.10Å | |
| C29 | N8 | sing | 1.47Å | 1.47Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å | |
| C29 | H44 | sing | 1.09Å | 1.10Å | |
| N8 | C30 | sing | 1.37Å | 1.32Å | |
| N8 | H45 | sing | 0.97Å | 1.00Å | |
| C30 | N9 | sing | 1.33Å | 1.27Å | |
| C30 | N10 | doub | 1.33Å | 1.31Å | |
| N9 | H46 | sing | 0.97Å | 1.00Å | |
| N9 | H47 | sing | 0.97Å | 1.00Å | |
| N10 | H48 | sing | 0.97Å | 1.00Å | |
| N10 | H49 | sing | 0.97Å | 1.00Å | |
| C31 | F1 | sing | 1.40Å | 52.12Å | |
| C31 | H50 | sing | 1.09Å | 1.10Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C10 | N2 | sing | 1.35Å | 1.35Å | |
| C15 | N6 | sing | 1.35Å | 1.34Å | |
| C21 | N7 | sing | 1.35Å | 1.34Å | |
| C26 | C31 | sing | 1.51Å | 1.52Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 122.2° | 120.0° |
| O1 | C1 | N1 | 123.6° | 120.0° |
| C1 | O2 | C2 | 115.8° | 117.0° |
| O2 | C1 | N1 | 114.2° | 120.0° |
| O2 | C2 | C3 | 104.7° | 109.5° |
| O2 | C2 | H1 | 110.6° | 109.5° |
| O2 | C2 | H2 | 110.6° | 109.5° |
| C3 | C2 | H1 | 110.6° | 109.5° |
| C3 | C2 | H2 | 110.7° | 109.4° |
| C2 | C3 | C4 | 121.5° | 120.0° |
| C2 | C3 | C8 | 119.2° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| C4 | C3 | C8 | 119.4° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | H3 | 119.8° | 120.0° |
| C3 | C8 | C7 | 120.3° | 120.0° |
| C3 | C8 | H7 | 119.8° | 120.0° |
| C5 | C4 | H3 | 119.8° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | H4 | 120.2° | 120.0° |
| C6 | C5 | H4 | 120.2° | 120.0° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C5 | C6 | H5 | 119.6° | 120.0° |
| C7 | C6 | H5 | 119.6° | 120.0° |
| C6 | C7 | C8 | 119.6° | 120.1° |
| C6 | C7 | H6 | 120.2° | 120.0° |
| C8 | C7 | H6 | 120.2° | 120.0° |
| C7 | C8 | H7 | 119.9° | 120.0° |
| C9 | N1 | H8 | 122.4° | 120.0° |
| N1 | C9 | C10 | 106.1° | 109.4° |
| N1 | C9 | C11 | 116.2° | 109.5° |
| N1 | C9 | H9 | 103.9° | 109.5° |
| C9 | N1 | C1 | 115.2° | 120.0° |
| H8 | N1 | C1 | 122.4° | 120.0° |
| C10 | C9 | C11 | 121.6° | 109.5° |
| C10 | C9 | H9 | 103.5° | 109.5° |
| C9 | C10 | O3 | 121.4° | 120.1° |
| C9 | C10 | N2 | 111.9° | 119.9° |
| C11 | C9 | H9 | 103.2° | 109.5° |
| C9 | C11 | C12 | 112.8° | 109.5° |
| C9 | C11 | C13 | 112.4° | 109.5° |
| C9 | C11 | H10 | 105.8° | 109.5° |
| O3 | C10 | N2 | 126.4° | 120.0° |
| C12 | C11 | C13 | 113.4° | 109.5° |
| C12 | C11 | H10 | 105.8° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C13 | C11 | H10 | 105.9° | 109.5° |
| C11 | C13 | H14 | 109.5° | 109.5° |
| C11 | C13 | H15 | 109.5° | 109.5° |
| C11 | C13 | H16 | 109.4° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H13 | 109.4° | 109.5° |
| H12 | C12 | H13 | 109.4° | 109.4° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H16 | 109.5° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| C14 | N2 | H17 | 120.0° | 120.0° |
| N2 | C14 | C15 | 113.0° | 109.4° |
| N2 | C14 | C16 | 113.6° | 109.5° |
| N2 | C14 | H18 | 104.7° | 109.5° |
| C14 | N2 | C10 | 120.1° | 120.0° |
| H17 | N2 | C10 | 120.0° | 120.0° |
| C15 | C14 | C16 | 116.0° | 109.5° |
| C15 | C14 | H18 | 104.1° | 109.5° |
| C14 | C15 | O4 | 122.2° | 120.0° |
| C14 | C15 | N6 | 116.7° | 120.0° |
| C16 | C14 | H18 | 103.6° | 109.5° |
| C14 | C16 | C17 | 112.5° | 109.5° |
| C14 | C16 | H19 | 108.7° | 109.5° |
| C14 | C16 | H20 | 108.7° | 109.5° |
| O4 | C15 | N6 | 121.1° | 120.0° |
| C17 | C16 | H19 | 108.7° | 109.5° |
| C17 | C16 | H20 | 108.7° | 109.5° |
| C16 | C17 | C18 | 108.4° | 109.5° |
| C16 | C17 | H21 | 109.8° | 109.5° |
| C16 | C17 | H22 | 109.8° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| C18 | C17 | H21 | 109.7° | 109.5° |
| C18 | C17 | H22 | 109.7° | 109.5° |
| C17 | C18 | N3 | 111.8° | 109.5° |
| C17 | C18 | H23 | 108.9° | 109.5° |
| C17 | C18 | H24 | 108.9° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| N3 | C18 | H23 | 108.9° | 109.5° |
| N3 | C18 | H24 | 108.9° | 109.4° |
| C18 | N3 | C19 | 119.1° | 120.0° |
| C18 | N3 | H25 | 120.5° | 120.0° |
| H23 | C18 | H24 | 109.4° | 109.5° |
| C19 | N3 | H25 | 120.5° | 120.0° |
| N3 | C19 | N4 | 120.6° | 120.0° |
| N3 | C19 | N5 | 118.2° | 120.0° |
| N4 | C19 | N5 | 121.2° | 120.0° |
| C19 | N4 | H26 | 120.0° | 120.0° |
| C19 | N4 | H27 | 120.0° | 120.0° |
| C19 | N5 | H28 | 120.0° | 120.0° |
| C19 | N5 | H29 | 120.0° | 120.0° |
| H26 | N4 | H27 | 120.0° | 120.0° |
| H28 | N5 | H29 | 120.0° | 120.0° |
| C20 | N6 | C24 | 117.0° | 108.7° |
| N6 | C20 | C21 | 117.9° | 109.9° |
| N6 | C20 | C22 | 99.0° | 107.3° |
| N6 | C20 | H30 | 110.7° | 109.9° |
| C20 | N6 | C15 | 121.1° | 125.6° |
| N6 | C24 | C23 | 99.8° | 104.7° |
| N6 | C24 | H35 | 111.8° | 110.4° |
| N6 | C24 | H36 | 111.8° | 110.3° |
| C24 | N6 | C15 | 121.9° | 125.6° |
| C21 | C20 | C22 | 109.5° | 109.9° |
| C21 | C20 | H30 | 109.7° | 109.9° |
| C20 | C21 | O5 | 122.3° | 120.0° |
| C20 | C21 | N7 | 114.5° | 120.0° |
| C22 | C20 | H30 | 109.3° | 110.0° |
| C20 | C22 | C23 | 102.7° | 102.9° |
| C20 | C22 | H31 | 111.1° | 110.7° |
| C20 | C22 | H32 | 111.2° | 110.7° |
| O5 | C21 | N7 | 123.2° | 119.9° |
| C23 | C22 | H31 | 111.2° | 110.8° |
| C23 | C22 | H32 | 111.1° | 110.7° |
| C22 | C23 | C24 | 100.7° | 101.5° |
| C22 | C23 | H33 | 111.6° | 111.0° |
| C22 | C23 | H34 | 111.6° | 111.0° |
| H31 | C22 | H32 | 109.5° | 110.8° |
| C24 | C23 | H33 | 111.6° | 111.2° |
| C24 | C23 | H34 | 111.6° | 110.9° |
| C23 | C24 | H35 | 111.8° | 110.5° |
| C23 | C24 | H36 | 111.8° | 110.3° |
| H33 | C23 | H34 | 109.5° | 110.9° |
| H35 | C24 | H36 | 109.5° | 110.5° |
| C25 | N7 | H37 | 118.0° | 120.0° |
| N7 | C25 | C26 | 106.8° | 109.5° |
| N7 | C25 | C27 | 108.3° | 109.5° |
| N7 | C25 | H38 | 111.7° | 109.5° |
| C25 | N7 | C21 | 124.0° | 120.0° |
| H37 | N7 | C21 | 118.0° | 120.0° |
| C26 | C25 | C27 | 109.4° | 109.5° |
| C26 | C25 | H38 | 110.5° | 109.5° |
| C25 | C26 | O6 | 120.6° | 120.0° |
| C25 | C26 | C31 | 121.7° | 120.0° |
| C27 | C25 | H38 | 110.1° | 109.5° |
| C25 | C27 | C28 | 111.8° | 109.5° |
| C25 | C27 | H39 | 108.9° | 109.5° |
| C25 | C27 | H40 | 108.9° | 109.5° |
| O6 | C26 | C31 | 117.6° | 120.0° |
| C28 | C27 | H39 | 108.9° | 109.4° |
| C28 | C27 | H40 | 108.9° | 109.5° |
| C27 | C28 | C29 | 112.0° | 109.5° |
| C27 | C28 | H41 | 108.8° | 109.5° |
| C27 | C28 | H42 | 108.8° | 109.5° |
| H39 | C27 | H40 | 109.5° | 109.5° |
| C29 | C28 | H41 | 108.8° | 109.4° |
| C29 | C28 | H42 | 108.8° | 109.4° |
| C28 | C29 | N8 | 109.6° | 109.5° |
| C28 | C29 | H43 | 109.5° | 109.5° |
| C28 | C29 | H44 | 109.4° | 109.5° |
| H41 | C28 | H42 | 109.5° | 109.5° |
| N8 | C29 | H43 | 109.4° | 109.5° |
| N8 | C29 | H44 | 109.4° | 109.5° |
| C29 | N8 | C30 | 121.7° | 120.0° |
| C29 | N8 | H45 | 119.2° | 119.9° |
| H43 | C29 | H44 | 109.5° | 109.4° |
| C30 | N8 | H45 | 119.1° | 120.1° |
| N8 | C30 | N9 | 119.6° | 120.0° |
| N8 | C30 | N10 | 120.1° | 119.9° |
| N9 | C30 | N10 | 120.2° | 120.0° |
| C30 | N9 | H46 | 120.0° | 120.0° |
| C30 | N9 | H47 | 120.0° | 120.0° |
| C30 | N10 | H48 | 120.0° | 120.0° |
| C30 | N10 | H49 | 120.0° | 120.0° |
| H46 | N9 | H47 | 120.0° | 120.0° |
| H48 | N10 | H49 | 120.0° | 120.0° |
| F1 | C31 | H50 | 107.5° | 109.5° |
| F1 | C31 | H51 | 107.5° | 109.5° |
| F1 | C31 | C26 | 117.4° | 109.5° |
| H50 | C31 | H51 | 109.5° | 109.5° |
| H50 | C31 | C26 | 107.5° | 109.4° |
| H51 | C31 | C26 | 107.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 179.7° | 179.8° |
| O1 | C1 | O2 | C2 | 40.4° | 0.0° |
| O1 | C1 | N1 | C9 | 1.7° | 0.0° |
| O1 | C1 | N1 | H8 | 178.3° | 180.0° |
| C1 | O2 | C2 | C3 | 173.9° | 180.0° |
| C1 | O2 | C2 | H1 | 66.9° | 60.0° |
| C1 | O2 | C2 | H2 | 54.7° | 60.0° |
| O2 | C1 | N1 | C9 | 178.6° | 179.7° |
| O2 | C1 | N1 | H8 | 1.4° | 0.2° |
| O2 | C2 | C3 | H1 | 119.2° | 120.1° |
| O2 | C2 | C3 | H2 | 119.2° | 120.0° |
| O2 | C2 | H1 | H2 | 122.2° | 120.0° |
| O2 | C2 | C3 | C4 | 86.5° | 90.1° |
| O2 | C2 | C3 | C8 | 92.8° | 90.3° |
| C2 | O2 | C1 | N1 | 139.8° | 179.8° |
| C3 | C2 | H1 | H2 | 122.3° | 120.0° |
| C2 | C3 | C4 | C8 | 179.3° | 179.7° |
| C2 | C3 | C4 | C5 | 178.4° | 180.0° |
| C2 | C3 | C4 | H3 | 1.6° | 0.1° |
| C2 | C3 | C8 | C7 | 178.2° | 179.8° |
| C2 | C3 | C8 | H7 | 1.8° | 0.1° |
| H1 | C2 | C3 | C4 | 154.3° | 30.0° |
| H1 | C2 | C3 | C8 | 26.4° | 149.7° |
| H2 | C2 | C3 | C4 | 32.7° | 150.0° |
| H2 | C2 | C3 | C8 | 148.0° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H4 | 179.6° | 179.9° |
| C4 | C3 | C8 | C7 | 1.1° | 0.6° |
| C4 | C3 | C8 | H7 | 178.9° | 179.7° |
| C8 | C3 | C4 | C5 | 0.9° | 0.3° |
| C8 | C3 | C4 | H3 | 179.1° | 179.8° |
| C3 | C8 | C7 | C6 | 0.8° | 0.5° |
| C3 | C8 | C7 | H7 | 180.0° | 179.7° |
| C3 | C8 | C7 | H6 | 179.2° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| H3 | C4 | C5 | C6 | 179.6° | 179.9° |
| H3 | C4 | C5 | H4 | 0.4° | 0.1° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H6 | 179.7° | 180.0° |
| H4 | C5 | C6 | C7 | 180.0° | 180.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.1° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 179.2° | 179.8° |
| H5 | C6 | C7 | C8 | 179.7° | 179.8° |
| H5 | C6 | C7 | H6 | 0.3° | 0.0° |
| H6 | C7 | C8 | H7 | 0.8° | 0.0° |
| C9 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 135.8° | 120.0° |
| N1 | C9 | C10 | H9 | 109.1° | 120.0° |
| N1 | C9 | C11 | H9 | 113.1° | 120.0° |
| N1 | C9 | C10 | O3 | 63.4° | 18.2° |
| N1 | C9 | C11 | C12 | 11.8° | 64.0° |
| N1 | C9 | C11 | C13 | 117.9° | 56.0° |
| N1 | C9 | C11 | H10 | 127.0° | 176.0° |
| N1 | C9 | C10 | N2 | 111.0° | 161.7° |
| H8 | N1 | C9 | C10 | 85.0° | 25.0° |
| H8 | N1 | C9 | C11 | 53.6° | 95.0° |
| H8 | N1 | C9 | H9 | 166.2° | 145.0° |
| C10 | C9 | C11 | H9 | 115.2° | 120.1° |
| C9 | C10 | O3 | N2 | 173.5° | 179.9° |
| C10 | C9 | C11 | C12 | 143.5° | 176.1° |
| C10 | C9 | C11 | C13 | 13.8° | 63.9° |
| C10 | C9 | C11 | H10 | 101.3° | 56.1° |
| C9 | C10 | N2 | C14 | 176.9° | 175.5° |
| C9 | C10 | N2 | H17 | 3.0° | 4.5° |
| C10 | C9 | N1 | C1 | 95.0° | 155.0° |
| C11 | C9 | C10 | O3 | 72.4° | 101.8° |
| C9 | C11 | C12 | C13 | 129.2° | 120.0° |
| C9 | C11 | C12 | H10 | 115.3° | 120.0° |
| C9 | C11 | C13 | H10 | 115.0° | 120.0° |
| C9 | C11 | C12 | H11 | 180.0° | 67.1° |
| C9 | C11 | C12 | H12 | 60.0° | 172.9° |
| C9 | C11 | C12 | H13 | 60.0° | 53.0° |
| C9 | C11 | C13 | H14 | 180.0° | 60.0° |
| C9 | C11 | C13 | H15 | 60.0° | 180.0° |
| C9 | C11 | C13 | H16 | 60.0° | 60.0° |
| C11 | C9 | N1 | C1 | 126.4° | 85.0° |
| C11 | C9 | C10 | N2 | 113.2° | 78.3° |
| H9 | C9 | C10 | O3 | 172.5° | 138.2° |
| H9 | C9 | C11 | C12 | 101.3° | 56.1° |
| H9 | C9 | C11 | C13 | 129.0° | 176.0° |
| H9 | C9 | C11 | H10 | 13.9° | 64.0° |
| H9 | C9 | N1 | C1 | 13.8° | 35.0° |
| H9 | C9 | C10 | N2 | 1.9° | 41.7° |
| O3 | C10 | N2 | C14 | 2.9° | 4.4° |
| O3 | C10 | N2 | H17 | 177.1° | 175.6° |
| C12 | C11 | C13 | H10 | 115.5° | 120.0° |
| C11 | C12 | H11 | H12 | 120.0° | 120.0° |
| C11 | C12 | H11 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C12 | C11 | C13 | H14 | 50.6° | 179.9° |
| C12 | C11 | C13 | H15 | 69.4° | 60.0° |
| C12 | C11 | C13 | H16 | 170.6° | 60.0° |
| C13 | C11 | C12 | H11 | 50.8° | 52.9° |
| C13 | C11 | C12 | H12 | 170.8° | 67.1° |
| C13 | C11 | C12 | H13 | 69.2° | 173.0° |
| C11 | C13 | H14 | H15 | 120.0° | 120.0° |
| C11 | C13 | H14 | H16 | 120.0° | 120.0° |
| C11 | C13 | H15 | H16 | 119.9° | 120.0° |
| H10 | C11 | C12 | H11 | 64.7° | 172.9° |
| H10 | C11 | C12 | H12 | 55.3° | 52.9° |
| H10 | C11 | C12 | H13 | 175.2° | 67.0° |
| H10 | C11 | C13 | H14 | 64.9° | 60.0° |
| H10 | C11 | C13 | H15 | 175.0° | 60.0° |
| H10 | C11 | C13 | H16 | 55.1° | 180.0° |
| H11 | C12 | H12 | H13 | 119.9° | 120.0° |
| H14 | C13 | H15 | H16 | 120.0° | 120.0° |
| C14 | N2 | H17 | C10 | 180.0° | 180.0° |
| N2 | C14 | C15 | C16 | 133.8° | 120.0° |
| N2 | C14 | C15 | H18 | 113.0° | 120.0° |
| N2 | C14 | C16 | H18 | 113.1° | 120.0° |
| N2 | C14 | C15 | O4 | 25.9° | 25.4° |
| N2 | C14 | C16 | C17 | 28.1° | 64.0° |
| N2 | C14 | C16 | H19 | 148.5° | 56.0° |
| N2 | C14 | C16 | H20 | 92.3° | 176.0° |
| N2 | C14 | C15 | N6 | 154.4° | 154.5° |
| H17 | N2 | C14 | C15 | 59.5° | 25.0° |
| H17 | N2 | C14 | C16 | 75.5° | 95.0° |
| H17 | N2 | C14 | H18 | 172.1° | 145.0° |
| C15 | C14 | C16 | H18 | 113.4° | 120.0° |
| C14 | C15 | O4 | N6 | 179.7° | 180.0° |
| C15 | C14 | C16 | C17 | 105.4° | 176.0° |
| C15 | C14 | C16 | H19 | 15.0° | 64.0° |
| C15 | C14 | C16 | H20 | 134.1° | 56.0° |
| C14 | C15 | N6 | C20 | 179.0° | 174.2° |
| C14 | C15 | N6 | C24 | 1.0° | 5.5° |
| C15 | C14 | N2 | C10 | 120.5° | 155.0° |
| C16 | C14 | C15 | O4 | 107.9° | 94.6° |
| C14 | C16 | C17 | H19 | 120.4° | 120.0° |
| C14 | C16 | C17 | H20 | 120.4° | 120.0° |
| C14 | C16 | H19 | H20 | 118.6° | 120.0° |
| C14 | C16 | C17 | C18 | 102.2° | NaN° |
| C14 | C16 | C17 | H21 | 17.7° | 60.0° |
| C14 | C16 | C17 | H22 | 138.0° | 60.0° |
| C16 | C14 | N2 | C10 | 104.5° | 85.0° |
| C16 | C14 | C15 | N6 | 71.8° | 85.5° |
| H18 | C14 | C15 | O4 | 139.0° | 145.4° |
| H18 | C14 | C16 | C17 | 141.2° | 56.0° |
| H18 | C14 | C16 | H19 | 98.4° | 176.0° |
| H18 | C14 | C16 | H20 | 20.7° | 64.0° |
| H18 | C14 | N2 | C10 | 7.9° | 35.0° |
| H18 | C14 | C15 | N6 | 41.3° | 34.5° |
| O4 | C15 | N6 | C20 | 1.3° | 5.8° |
| O4 | C15 | N6 | C24 | 179.3° | 174.6° |
| C17 | C16 | H19 | H20 | 118.6° | 120.0° |
| C16 | C17 | C18 | H21 | 119.9° | 120.0° |
| C16 | C17 | C18 | H22 | 119.8° | 120.0° |
| C16 | C17 | H21 | H22 | 120.5° | 120.0° |
| C16 | C17 | C18 | N3 | 101.5° | 180.0° |
| C16 | C17 | C18 | H23 | 18.8° | 60.0° |
| C16 | C17 | C18 | H24 | 138.1° | 60.0° |
| H19 | C16 | C17 | C18 | 137.4° | 60.0° |
| H19 | C16 | C17 | H21 | 102.8° | 180.0° |
| H19 | C16 | C17 | H22 | 17.6° | 60.0° |
| H20 | C16 | C17 | C18 | 18.3° | 60.0° |
| H20 | C16 | C17 | H21 | 138.1° | 60.0° |
| H20 | C16 | C17 | H22 | 101.6° | 180.0° |
| C18 | C17 | H21 | H22 | 120.5° | 120.0° |
| C17 | C18 | N3 | H23 | 120.4° | 120.0° |
| C17 | C18 | N3 | H24 | 120.4° | 120.0° |
| C17 | C18 | H23 | H24 | 118.9° | 120.0° |
| C17 | C18 | N3 | C19 | 137.6° | 180.0° |
| C17 | C18 | N3 | H25 | 42.3° | 0.0° |
| H21 | C17 | C18 | N3 | 138.6° | 60.0° |
| H21 | C17 | C18 | H23 | 101.0° | 180.0° |
| H21 | C17 | C18 | H24 | 18.2° | 60.0° |
| H22 | C17 | C18 | N3 | 18.3° | 60.0° |
| H22 | C17 | C18 | H23 | 138.7° | 60.0° |
| H22 | C17 | C18 | H24 | 102.1° | 180.0° |
| N3 | C18 | H23 | H24 | 118.9° | 120.0° |
| C18 | N3 | C19 | H25 | 180.0° | 180.0° |
| C18 | N3 | C19 | N4 | 64.4° | 0.0° |
| C18 | N3 | C19 | N5 | 114.9° | 180.0° |
| H23 | C18 | N3 | C19 | 17.3° | 60.0° |
| H23 | C18 | N3 | H25 | 162.7° | 120.0° |
| H24 | C18 | N3 | C19 | 102.0° | 60.0° |
| H24 | C18 | N3 | H25 | 78.1° | 120.0° |
| N3 | C19 | N4 | N5 | 179.3° | 180.0° |
| N3 | C19 | N4 | H26 | 179.3° | 0.0° |
| N3 | C19 | N4 | H27 | 0.7° | 179.9° |
| N3 | C19 | N5 | H28 | 179.3° | 0.1° |
| N3 | C19 | N5 | H29 | 0.7° | 180.0° |
| H25 | N3 | C19 | N4 | 115.6° | 180.0° |
| H25 | N3 | C19 | N5 | 65.1° | 0.0° |
| C19 | N4 | H26 | H27 | 180.0° | 179.9° |
| N4 | C19 | N5 | H28 | 0.0° | 179.9° |
| N4 | C19 | N5 | H29 | 180.0° | 0.0° |
| N5 | C19 | N4 | H26 | 0.0° | 180.0° |
| N5 | C19 | N4 | H27 | 180.0° | 0.0° |
| C19 | N5 | H28 | H29 | 180.0° | 179.9° |
| C20 | N6 | C24 | C15 | 178.1° | 179.7° |
| N6 | C20 | C21 | C22 | 112.1° | 117.8° |
| N6 | C20 | C21 | H30 | 128.0° | 121.0° |
| N6 | C20 | C22 | H30 | 115.8° | 119.5° |
| N6 | C20 | C21 | O5 | 15.9° | 0.0° |
| N6 | C20 | C22 | C23 | 34.5° | 22.2° |
| N6 | C20 | C22 | H31 | 153.4° | 140.6° |
| N6 | C20 | C22 | H32 | 84.4° | 96.1° |
| C20 | N6 | C24 | C23 | 16.9° | 24.5° |
| C20 | N6 | C24 | H35 | 101.5° | 94.5° |
| C20 | N6 | C24 | H36 | 135.3° | 143.1° |
| N6 | C20 | C21 | N7 | 165.2° | 180.0° |
| C24 | N6 | C20 | C21 | 106.8° | 120.7° |
| C24 | N6 | C20 | C22 | 11.0° | 1.3° |
| C24 | N6 | C20 | H30 | 125.7° | 118.2° |
| N6 | C24 | C23 | C22 | 37.3° | 37.3° |
| N6 | C24 | C23 | H35 | 118.4° | 118.8° |
| N6 | C24 | C23 | H36 | 118.4° | 118.7° |
| N6 | C24 | C23 | H33 | 81.3° | 80.8° |
| N6 | C24 | C23 | H34 | 155.9° | 155.3° |
| N6 | C24 | H35 | H36 | 124.5° | 122.3° |
| C21 | C20 | C22 | H30 | 120.3° | 121.1° |
| C20 | C21 | O5 | N7 | 178.8° | 180.0° |
| C21 | C20 | C22 | C23 | 89.5° | 97.3° |
| C21 | C20 | C22 | H31 | 29.4° | 21.1° |
| C21 | C20 | C22 | H32 | 151.6° | 144.5° |
| C20 | C21 | N7 | C25 | 175.9° | 180.0° |
| C20 | C21 | N7 | H37 | 4.1° | 0.0° |
| C21 | C20 | N6 | C15 | 75.0° | 59.5° |
| C22 | C20 | C21 | O5 | 96.1° | 117.8° |
| C20 | C22 | C23 | H31 | 118.9° | 118.4° |
| C20 | C22 | C23 | H32 | 118.9° | 118.3° |
| C20 | C22 | H31 | H32 | 123.2° | 123.3° |
| C20 | C22 | C23 | C24 | 45.8° | 35.7° |
| C20 | C22 | C23 | H33 | 72.7° | 82.6° |
| C20 | C22 | C23 | H34 | 164.4° | 153.6° |
| C22 | C20 | N6 | C15 | 167.1° | 179.0° |
| C22 | C20 | C21 | N7 | 82.8° | 62.2° |
| H30 | C20 | C21 | O5 | 143.9° | 121.0° |
| H30 | C20 | C22 | C23 | 150.3° | 141.7° |
| H30 | C20 | C22 | H31 | 90.8° | 99.9° |
| H30 | C20 | C22 | H32 | 31.4° | 23.4° |
| H30 | C20 | N6 | C15 | 52.5° | 61.5° |
| H30 | C20 | C21 | N7 | 37.2° | 59.0° |
| O5 | C21 | N7 | C25 | 3.0° | 0.0° |
| O5 | C21 | N7 | H37 | 177.0° | 180.0° |
| C23 | C22 | H31 | H32 | 123.1° | 123.2° |
| C22 | C23 | C24 | H33 | 118.6° | 118.1° |
| C22 | C23 | C24 | H34 | 118.6° | 118.0° |
| C22 | C23 | H33 | H34 | 124.1° | 123.9° |
| C22 | C23 | C24 | H35 | 81.1° | 81.5° |
| C22 | C23 | C24 | H36 | 155.7° | 156.0° |
| H31 | C22 | C23 | C24 | 164.7° | 154.1° |
| H31 | C22 | C23 | H33 | 46.2° | 35.8° |
| H31 | C22 | C23 | H34 | 76.7° | 88.0° |
| H32 | C22 | C23 | C24 | 73.1° | 82.6° |
| H32 | C22 | C23 | H33 | 168.3° | 159.1° |
| H32 | C22 | C23 | H34 | 45.5° | 35.3° |
| C24 | C23 | H33 | H34 | 124.1° | 123.9° |
| C23 | C24 | H35 | H36 | 124.5° | 122.4° |
| C23 | C24 | N6 | C15 | 164.9° | 155.8° |
| H33 | C23 | C24 | H35 | 160.3° | 160.4° |
| H33 | C23 | C24 | H36 | 37.2° | 37.9° |
| H34 | C23 | C24 | H35 | 37.5° | 36.5° |
| H34 | C23 | C24 | H36 | 85.7° | 86.0° |
| H35 | C24 | N6 | C15 | 76.7° | 85.3° |
| H36 | C24 | N6 | C15 | 46.5° | 37.1° |
| C25 | N7 | H37 | C21 | 180.0° | 180.0° |
| N7 | C25 | C26 | C27 | 117.0° | 120.0° |
| N7 | C25 | C26 | H38 | 121.6° | 120.0° |
| N7 | C25 | C27 | H38 | 122.4° | 120.0° |
| N7 | C25 | C26 | O6 | 169.5° | 15.0° |
| N7 | C25 | C27 | C28 | 72.5° | 65.0° |
| N7 | C25 | C27 | H39 | 47.9° | 55.0° |
| N7 | C25 | C27 | H40 | 167.2° | 175.0° |
| N7 | C25 | C26 | C31 | 7.2° | 165.0° |
| H37 | N7 | C25 | C26 | 67.3° | 95.0° |
| H37 | N7 | C25 | C27 | 50.4° | 25.0° |
| H37 | N7 | C25 | H38 | 171.8° | 145.0° |
| C26 | C25 | C27 | H38 | 121.6° | 120.0° |
| C25 | C26 | O6 | C31 | 176.8° | 179.9° |
| C26 | C25 | C27 | C28 | 171.5° | 175.0° |
| C26 | C25 | C27 | H39 | 68.2° | 65.0° |
| C26 | C25 | C27 | H40 | 51.2° | 55.0° |
| C25 | C26 | C31 | F1 | 158.7° | 180.0° |
| C25 | C26 | C31 | H50 | 37.5° | 60.0° |
| C25 | C26 | C31 | H51 | 80.2° | 59.9° |
| C26 | C25 | N7 | C21 | 112.7° | 85.0° |
| C27 | C25 | C26 | O6 | 52.5° | 105.0° |
| C25 | C27 | C28 | H39 | 120.3° | 120.0° |
| C25 | C27 | C28 | H40 | 120.4° | 120.0° |
| C25 | C27 | H39 | H40 | 118.9° | 120.0° |
| C25 | C27 | C28 | C29 | 176.9° | 180.0° |
| C25 | C27 | C28 | H41 | 62.8° | 60.0° |
| C25 | C27 | C28 | H42 | 56.5° | 60.0° |
| C27 | C25 | N7 | C21 | 129.6° | 155.0° |
| C27 | C25 | C26 | C31 | 124.2° | 75.0° |
| H38 | C25 | C26 | O6 | 68.9° | 135.0° |
| H38 | C25 | C27 | C28 | 49.9° | 55.0° |
| H38 | C25 | C27 | H39 | 170.2° | 175.0° |
| H38 | C25 | C27 | H40 | 70.5° | 65.0° |
| H38 | C25 | N7 | C21 | 8.2° | 35.0° |
| H38 | C25 | C26 | C31 | 114.4° | 45.0° |
| O6 | C26 | C31 | F1 | 24.6° | 0.1° |
| O6 | C26 | C31 | H50 | 145.7° | 120.0° |
| O6 | C26 | C31 | H51 | 96.6° | 120.0° |
| C28 | C27 | H39 | H40 | 118.9° | 120.0° |
| C27 | C28 | C29 | H41 | 120.4° | 120.0° |
| C27 | C28 | C29 | H42 | 120.4° | 120.0° |
| C27 | C28 | H41 | H42 | 118.8° | 120.0° |
| C27 | C28 | C29 | N8 | 152.9° | 180.0° |
| C27 | C28 | C29 | H43 | 87.1° | 60.0° |
| C27 | C28 | C29 | H44 | 32.9° | 60.0° |
| H39 | C27 | C28 | C29 | 56.5° | 60.0° |
| H39 | C27 | C28 | H41 | 176.9° | 180.0° |
| H39 | C27 | C28 | H42 | 63.8° | 60.0° |
| H40 | C27 | C28 | C29 | 62.8° | 60.0° |
| H40 | C27 | C28 | H41 | 57.6° | 60.0° |
| H40 | C27 | C28 | H42 | 176.9° | 180.0° |
| C29 | C28 | H41 | H42 | 118.8° | 120.0° |
| C28 | C29 | N8 | H43 | 120.0° | 120.0° |
| C28 | C29 | N8 | H44 | 120.0° | 120.0° |
| C28 | C29 | H43 | H44 | 119.9° | 120.0° |
| C28 | C29 | N8 | C30 | 179.2° | 180.0° |
| C28 | C29 | N8 | H45 | 0.8° | 0.0° |
| H41 | C28 | C29 | N8 | 32.5° | 60.0° |
| H41 | C28 | C29 | H43 | 152.5° | 180.0° |
| H41 | C28 | C29 | H44 | 87.5° | 60.1° |
| H42 | C28 | C29 | N8 | 86.7° | 60.0° |
| H42 | C28 | C29 | H43 | 33.3° | 60.0° |
| H42 | C28 | C29 | H44 | 153.2° | 180.0° |
| N8 | C29 | H43 | H44 | 119.9° | 120.0° |
| C29 | N8 | C30 | H45 | 180.0° | 179.9° |
| C29 | N8 | C30 | N9 | 21.0° | 0.1° |
| C29 | N8 | C30 | N10 | 159.1° | 180.0° |
| H43 | C29 | N8 | C30 | 60.8° | 59.9° |
| H43 | C29 | N8 | H45 | 119.2° | 120.0° |
| H44 | C29 | N8 | C30 | 59.1° | 60.0° |
| H44 | C29 | N8 | H45 | 120.8° | 120.1° |
| N8 | C30 | N9 | N10 | 180.0° | 179.9° |
| N8 | C30 | N9 | H46 | 179.9° | 0.1° |
| N8 | C30 | N9 | H47 | 0.1° | 180.0° |
| N8 | C30 | N10 | H48 | 180.0° | 0.1° |
| N8 | C30 | N10 | H49 | 0.0° | 180.0° |
| H45 | N8 | C30 | N9 | 159.0° | 180.0° |
| H45 | N8 | C30 | N10 | 21.0° | 0.1° |
| C30 | N9 | H46 | H47 | 180.0° | 179.9° |
| N9 | C30 | N10 | H48 | 0.0° | 180.0° |
| N9 | C30 | N10 | H49 | 180.0° | 0.1° |
| N10 | C30 | N9 | H46 | 0.0° | 180.0° |
| N10 | C30 | N9 | H47 | 180.0° | 0.1° |
| C30 | N10 | H48 | H49 | 180.0° | 179.9° |
| F1 | C31 | H50 | H51 | 116.4° | 120.0° |
| F1 | C31 | H50 | C26 | 127.2° | 120.0° |
| F1 | C31 | H51 | C26 | 127.2° | 120.1° |
| H50 | C31 | H51 | C26 | 116.4° | 119.9° |
