PRD_000246
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.45Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | N2 | sing | 1.47Å | 1.46Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.37Å | 1.33Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C8 | N3 | sing | 1.33Å | 1.33Å | |
| C8 | N4 | doub | 1.33Å | 1.33Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N5 | C9 | sing | 1.46Å | 1.47Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.25Å | |
| C13 | O5 | sing | 1.34Å | 1.25Å | |
| O5 | H23 | sing | 0.97Å | 0.95Å | |
| N6 | C14 | sing | 1.47Å | 1.46Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | O6 | doub | 1.21Å | 1.24Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | N7 | sing | 1.46Å | 1.47Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| N7 | C19 | sing | 1.37Å | 1.34Å | |
| N7 | H32 | sing | 0.97Å | 1.00Å | |
| C19 | N8 | sing | 1.33Å | 1.33Å | |
| C19 | N9 | doub | 1.33Å | 1.33Å | |
| N8 | H33 | sing | 0.97Å | 1.00Å | |
| N8 | H34 | sing | 0.97Å | 1.00Å | |
| N9 | H35 | sing | 0.97Å | 1.00Å | |
| N9 | H36 | sing | 0.97Å | 1.00Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | O7 | sing | 1.43Å | 1.24Å | |
| C21 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | H37 | sing | 0.97Å | 1.00Å | |
| O7 | H38 | sing | 0.97Å | 0.95Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C23 | C25 | sing | 1.53Å | 1.52Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| N11 | C24 | sing | 1.47Å | 1.45Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| N11 | H48 | sing | 1.01Å | 1.00Å | |
| N11 | H49 | sing | 1.01Å | 1.00Å | |
| C20 | H50 | sing | 1.09Å | 1.10Å | |
| C26 | CL1 | sing | 1.80Å | 41.27Å | |
| C26 | H51 | sing | 1.09Å | 1.10Å | |
| C26 | H52 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C20 | C26 | sing | 1.53Å | 1.53Å | |
| C15 | N10 | sing | 1.35Å | 1.33Å | |
| C4 | N5 | sing | 1.35Å | 1.33Å | |
| C10 | N6 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.3° | 120.0° |
| O1 | C1 | N1 | 119.7° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 116.8° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.4° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 118.8° | 120.0° |
| N1 | C3 | C4 | 109.6° | 109.5° |
| N1 | C3 | C5 | 110.4° | 109.5° |
| N1 | C3 | H5 | 110.0° | 109.4° |
| C3 | N1 | C1 | 122.5° | 120.0° |
| H4 | N1 | C1 | 118.7° | 120.0° |
| C4 | C3 | C5 | 108.9° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C3 | C4 | O2 | 120.3° | 120.0° |
| C3 | C4 | N5 | 117.1° | 120.0° |
| C5 | C3 | H5 | 108.9° | 109.5° |
| C3 | C5 | C6 | 115.5° | 109.5° |
| C3 | C5 | H6 | 108.0° | 109.5° |
| C3 | C5 | H7 | 107.9° | 109.5° |
| O2 | C4 | N5 | 122.5° | 120.0° |
| C6 | C5 | H6 | 107.9° | 109.5° |
| C6 | C5 | H7 | 108.0° | 109.4° |
| C5 | C6 | C7 | 111.6° | 109.5° |
| C5 | C6 | H8 | 108.9° | 109.5° |
| C5 | C6 | H9 | 108.9° | 109.4° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| C7 | C6 | H8 | 108.9° | 109.5° |
| C7 | C6 | H9 | 108.9° | 109.5° |
| C6 | C7 | N2 | 112.2° | 109.4° |
| C6 | C7 | H10 | 108.8° | 109.5° |
| C6 | C7 | H11 | 108.8° | 109.4° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| N2 | C7 | H10 | 108.7° | 109.5° |
| N2 | C7 | H11 | 108.8° | 109.4° |
| C7 | N2 | C8 | 124.7° | 120.0° |
| C7 | N2 | H12 | 117.6° | 120.0° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| C8 | N2 | H12 | 117.7° | 120.0° |
| N2 | C8 | N3 | 120.3° | 120.0° |
| N2 | C8 | N4 | 120.1° | 120.0° |
| N3 | C8 | N4 | 119.6° | 120.0° |
| C8 | N3 | H13 | 120.0° | 120.0° |
| C8 | N3 | H14 | 120.0° | 120.0° |
| C8 | N4 | H15 | 120.0° | 120.0° |
| C8 | N4 | H16 | 120.0° | 120.1° |
| H13 | N3 | H14 | 120.0° | 120.0° |
| H15 | N4 | H16 | 120.0° | 120.0° |
| C9 | N5 | H17 | 118.6° | 120.0° |
| N5 | C9 | C10 | 111.2° | 109.5° |
| N5 | C9 | C11 | 110.2° | 109.5° |
| N5 | C9 | H18 | 109.1° | 109.5° |
| C9 | N5 | C4 | 122.9° | 120.0° |
| H17 | N5 | C4 | 118.6° | 120.0° |
| C10 | C9 | C11 | 109.8° | 109.4° |
| C10 | C9 | H18 | 108.3° | 109.5° |
| C9 | C10 | O3 | 119.1° | 119.9° |
| C9 | C10 | N6 | 116.6° | 120.0° |
| C11 | C9 | H18 | 108.2° | 109.4° |
| C9 | C11 | C12 | 114.9° | 109.5° |
| C9 | C11 | H19 | 108.1° | 109.5° |
| C9 | C11 | H20 | 108.1° | 109.5° |
| O3 | C10 | N6 | 124.3° | 120.0° |
| C12 | C11 | H19 | 108.1° | 109.5° |
| C12 | C11 | H20 | 108.1° | 109.5° |
| C11 | C12 | C13 | 113.8° | 109.4° |
| C11 | C12 | H21 | 108.4° | 109.5° |
| C11 | C12 | H22 | 108.4° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| C13 | C12 | H21 | 108.4° | 109.4° |
| C13 | C12 | H22 | 108.4° | 109.5° |
| C12 | C13 | O4 | 119.1° | 120.0° |
| C12 | C13 | O5 | 118.2° | 119.9° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| O4 | C13 | O5 | 122.7° | 120.0° |
| C13 | O5 | H23 | 109.5° | 117.0° |
| C14 | N6 | H24 | 117.8° | 120.0° |
| N6 | C14 | C15 | 107.9° | 109.5° |
| N6 | C14 | C16 | 110.9° | 109.4° |
| N6 | C14 | H25 | 110.9° | 109.5° |
| C14 | N6 | C10 | 124.4° | 120.0° |
| H24 | N6 | C10 | 117.8° | 120.0° |
| C15 | C14 | C16 | 107.0° | 109.5° |
| C15 | C14 | H25 | 110.1° | 109.5° |
| C14 | C15 | O6 | 120.2° | 120.0° |
| C14 | C15 | N10 | 116.9° | 120.0° |
| C16 | C14 | H25 | 109.9° | 109.5° |
| C14 | C16 | C17 | 118.1° | 109.5° |
| C14 | C16 | H26 | 107.3° | 109.5° |
| C14 | C16 | H27 | 107.3° | 109.5° |
| O6 | C15 | N10 | 122.9° | 120.0° |
| C17 | C16 | H26 | 107.3° | 109.5° |
| C17 | C16 | H27 | 107.3° | 109.5° |
| C16 | C17 | C18 | 107.8° | 109.5° |
| C16 | C17 | H28 | 109.9° | 109.5° |
| C16 | C17 | H29 | 109.9° | 109.5° |
| H26 | C16 | H27 | 109.5° | 109.4° |
| C18 | C17 | H28 | 109.9° | 109.5° |
| C18 | C17 | H29 | 109.9° | 109.4° |
| C17 | C18 | N7 | 114.4° | 109.5° |
| C17 | C18 | H30 | 108.2° | 109.5° |
| C17 | C18 | H31 | 108.2° | 109.5° |
| H28 | C17 | H29 | 109.5° | 109.5° |
| N7 | C18 | H30 | 108.2° | 109.5° |
| N7 | C18 | H31 | 108.2° | 109.4° |
| C18 | N7 | C19 | 125.0° | 120.0° |
| C18 | N7 | H32 | 117.5° | 120.0° |
| H30 | C18 | H31 | 109.5° | 109.4° |
| C19 | N7 | H32 | 117.5° | 120.0° |
| N7 | C19 | N8 | 121.0° | 120.0° |
| N7 | C19 | N9 | 119.6° | 120.0° |
| N8 | C19 | N9 | 119.4° | 120.0° |
| C19 | N8 | H33 | 120.0° | 120.0° |
| C19 | N8 | H34 | 120.0° | 120.0° |
| C19 | N9 | H35 | 120.0° | 120.0° |
| C19 | N9 | H36 | 120.0° | 120.0° |
| H33 | N8 | H34 | 120.0° | 120.0° |
| H35 | N9 | H36 | 120.0° | 120.0° |
| C21 | C20 | O7 | 121.2° | 109.5° |
| C20 | C21 | N10 | 112.9° | 109.5° |
| C20 | C21 | C22 | 113.8° | 109.5° |
| C20 | C21 | H39 | 106.4° | 109.5° |
| C21 | C20 | H50 | 102.8° | 109.5° |
| C21 | C20 | C26 | 112.8° | 109.4° |
| C20 | O7 | H38 | 109.5° | 114.0° |
| O7 | C20 | H50 | 106.0° | 109.5° |
| O7 | C20 | C26 | 109.0° | 109.5° |
| C21 | N10 | H37 | 119.8° | 120.0° |
| N10 | C21 | C22 | 109.7° | 109.4° |
| N10 | C21 | H39 | 107.2° | 109.5° |
| C21 | N10 | C15 | 120.5° | 119.9° |
| H37 | N10 | C15 | 119.7° | 120.0° |
| C22 | C21 | H39 | 106.4° | 109.5° |
| C21 | C22 | C25 | 108.6° | 109.5° |
| C21 | C22 | H40 | 109.7° | 109.5° |
| C21 | C22 | H41 | 109.7° | 109.5° |
| C25 | C22 | H40 | 109.7° | 109.5° |
| C25 | C22 | H41 | 109.7° | 109.5° |
| C22 | C25 | C23 | 113.4° | 109.5° |
| C22 | C25 | H46 | 108.5° | 109.5° |
| C22 | C25 | H47 | 108.5° | 109.5° |
| H40 | C22 | H41 | 109.5° | 109.4° |
| C24 | C23 | C25 | 107.3° | 109.5° |
| C24 | C23 | H42 | 110.0° | 109.5° |
| C24 | C23 | H43 | 110.0° | 109.4° |
| C23 | C24 | N11 | 108.9° | 109.5° |
| C23 | C24 | H44 | 109.6° | 109.5° |
| C23 | C24 | H45 | 109.6° | 109.5° |
| C25 | C23 | H42 | 110.0° | 109.5° |
| C25 | C23 | H43 | 110.0° | 109.5° |
| C23 | C25 | H46 | 108.5° | 109.4° |
| C23 | C25 | H47 | 108.5° | 109.5° |
| H42 | C23 | H43 | 109.5° | 109.4° |
| N11 | C24 | H44 | 109.6° | 109.4° |
| N11 | C24 | H45 | 109.6° | 109.5° |
| C24 | N11 | H48 | 109.5° | 111.0° |
| C24 | N11 | H49 | 109.5° | 111.1° |
| H44 | C24 | H45 | 109.5° | 109.4° |
| H46 | C25 | H47 | 109.5° | 109.5° |
| H48 | N11 | H49 | 109.5° | 111.0° |
| H50 | C20 | C26 | 102.9° | 109.4° |
| CL1 | C26 | H51 | 118.9° | 109.5° |
| CL1 | C26 | H52 | 118.8° | 109.4° |
| CL1 | C26 | C20 | 66.7° | 109.5° |
| H51 | C26 | H52 | 109.5° | 109.4° |
| H51 | C26 | C20 | 118.8° | 109.5° |
| H52 | C26 | C20 | 118.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 162.8° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.1° |
| O1 | C1 | C2 | H2 | 120.0° | 119.9° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 146.0° | 0.0° |
| O1 | C1 | N1 | H4 | 34.0° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 50.9° | 179.7° |
| C2 | C1 | N1 | H4 | 129.1° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 162.8° | 179.7° |
| H2 | C2 | C1 | N1 | 42.8° | 59.7° |
| H3 | C2 | C1 | N1 | 77.2° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 120.9° | 120.0° |
| N1 | C3 | C4 | H5 | 120.4° | 120.0° |
| N1 | C3 | C5 | H5 | 120.8° | 120.0° |
| N1 | C3 | C4 | O2 | 69.2° | 20.0° |
| N1 | C3 | C5 | C6 | 58.9° | 65.0° |
| N1 | C3 | C5 | H6 | 62.0° | 55.1° |
| N1 | C3 | C5 | H7 | 179.8° | 175.0° |
| N1 | C3 | C4 | N5 | 110.3° | 160.0° |
| H4 | N1 | C3 | C4 | 62.6° | 120.0° |
| H4 | N1 | C3 | C5 | 57.4° | 120.0° |
| H4 | N1 | C3 | H5 | 177.6° | 0.0° |
| C4 | C3 | C5 | H5 | 118.8° | 120.0° |
| C3 | C4 | O2 | N5 | 179.4° | 180.0° |
| C4 | C3 | C5 | C6 | 179.3° | 175.0° |
| C4 | C3 | C5 | H6 | 58.4° | 65.0° |
| C4 | C3 | C5 | H7 | 59.8° | 54.9° |
| C3 | C4 | N5 | C9 | 175.2° | 180.0° |
| C3 | C4 | N5 | H17 | 4.8° | 0.0° |
| C4 | C3 | N1 | C1 | 117.5° | 60.0° |
| C5 | C3 | C4 | O2 | 51.7° | 100.0° |
| C3 | C5 | C6 | H6 | 120.9° | 120.0° |
| C3 | C5 | C6 | H7 | 120.9° | 120.1° |
| C3 | C5 | H6 | H7 | 117.3° | 120.0° |
| C3 | C5 | C6 | C7 | 155.1° | 180.0° |
| C3 | C5 | C6 | H8 | 84.6° | 60.0° |
| C3 | C5 | C6 | H9 | 34.7° | 60.0° |
| C5 | C3 | N1 | C1 | 122.6° | 60.0° |
| C5 | C3 | C4 | N5 | 128.9° | 80.0° |
| H5 | C3 | C4 | O2 | 170.4° | 140.0° |
| H5 | C3 | C5 | C6 | 61.9° | 55.0° |
| H5 | C3 | C5 | H6 | 177.2° | 175.0° |
| H5 | C3 | C5 | H7 | 59.0° | 65.0° |
| H5 | C3 | N1 | C1 | 2.4° | 180.0° |
| H5 | C3 | C4 | N5 | 10.2° | 40.0° |
| O2 | C4 | N5 | C9 | 5.4° | 0.0° |
| O2 | C4 | N5 | H17 | 174.6° | 180.0° |
| C6 | C5 | H6 | H7 | 117.3° | 119.9° |
| C5 | C6 | C7 | H8 | 120.3° | 120.0° |
| C5 | C6 | C7 | H9 | 120.3° | 119.9° |
| C5 | C6 | H8 | H9 | 119.0° | 119.9° |
| C5 | C6 | C7 | N2 | 64.0° | 180.0° |
| C5 | C6 | C7 | H10 | 56.4° | 60.0° |
| C5 | C6 | C7 | H11 | 175.6° | 60.1° |
| H6 | C5 | C6 | C7 | 34.2° | 59.9° |
| H6 | C5 | C6 | H8 | 154.5° | 180.0° |
| H6 | C5 | C6 | H9 | 86.2° | 60.0° |
| H7 | C5 | C6 | C7 | 84.1° | 60.0° |
| H7 | C5 | C6 | H8 | 36.2° | 60.1° |
| H7 | C5 | C6 | H9 | 155.6° | 180.0° |
| C7 | C6 | H8 | H9 | 119.0° | 120.0° |
| C6 | C7 | N2 | H10 | 120.4° | 120.0° |
| C6 | C7 | N2 | H11 | 120.4° | 119.9° |
| C6 | C7 | H10 | H11 | 118.8° | 120.0° |
| C6 | C7 | N2 | C8 | 87.1° | 180.0° |
| C6 | C7 | N2 | H12 | 92.9° | 0.1° |
| H8 | C6 | C7 | N2 | 175.7° | 59.9° |
| H8 | C6 | C7 | H10 | 63.9° | 179.9° |
| H8 | C6 | C7 | H11 | 55.3° | 60.0° |
| H9 | C6 | C7 | N2 | 56.4° | 60.1° |
| H9 | C6 | C7 | H10 | 176.7° | 59.9° |
| H9 | C6 | C7 | H11 | 64.0° | 180.0° |
| N2 | C7 | H10 | H11 | 118.7° | 120.0° |
| C7 | N2 | C8 | H12 | 180.0° | 179.9° |
| C7 | N2 | C8 | N3 | 0.2° | 0.0° |
| C7 | N2 | C8 | N4 | 179.6° | 180.0° |
| H10 | C7 | N2 | C8 | 152.5° | 60.0° |
| H10 | C7 | N2 | H12 | 27.5° | 119.9° |
| H11 | C7 | N2 | C8 | 33.3° | 60.1° |
| H11 | C7 | N2 | H12 | 146.7° | 120.0° |
| N2 | C8 | N3 | N4 | 179.9° | 180.0° |
| N2 | C8 | N3 | H13 | 179.9° | 0.0° |
| N2 | C8 | N3 | H14 | 0.2° | 180.0° |
| N2 | C8 | N4 | H15 | 179.9° | 180.0° |
| N2 | C8 | N4 | H16 | 0.1° | 0.1° |
| H12 | N2 | C8 | N3 | 179.8° | 179.9° |
| H12 | N2 | C8 | N4 | 0.4° | 0.1° |
| C8 | N3 | H13 | H14 | 180.0° | 180.0° |
| N3 | C8 | N4 | H15 | 0.0° | 0.0° |
| N3 | C8 | N4 | H16 | 180.0° | 180.0° |
| N4 | C8 | N3 | H13 | 0.0° | 180.0° |
| N4 | C8 | N3 | H14 | 180.0° | 0.0° |
| C8 | N4 | H15 | H16 | 180.0° | 179.9° |
| C9 | N5 | H17 | C4 | 180.0° | 180.0° |
| N5 | C9 | C10 | C11 | 122.3° | 120.0° |
| N5 | C9 | C10 | H18 | 119.8° | 120.0° |
| N5 | C9 | C11 | H18 | 119.2° | 120.0° |
| N5 | C9 | C10 | O3 | 37.6° | 0.0° |
| N5 | C9 | C11 | C12 | 94.6° | 65.0° |
| N5 | C9 | C11 | H19 | 26.2° | 55.0° |
| N5 | C9 | C11 | H20 | 144.6° | 175.0° |
| N5 | C9 | C10 | N6 | 143.4° | 180.0° |
| H17 | N5 | C9 | C10 | 66.9° | 25.0° |
| H17 | N5 | C9 | C11 | 55.1° | 95.0° |
| H17 | N5 | C9 | H18 | 173.8° | 145.0° |
| C10 | C9 | C11 | H18 | 118.0° | 120.0° |
| C9 | C10 | O3 | N6 | 178.9° | 179.9° |
| C10 | C9 | C11 | C12 | 142.6° | 175.0° |
| C10 | C9 | C11 | H19 | 96.6° | 65.0° |
| C10 | C9 | C11 | H20 | 21.8° | 55.0° |
| C9 | C10 | N6 | C14 | 172.8° | 180.0° |
| C9 | C10 | N6 | H24 | 7.2° | 0.1° |
| C10 | C9 | N5 | C4 | 113.1° | 155.0° |
| C11 | C9 | C10 | O3 | 84.6° | 120.0° |
| C9 | C11 | C12 | H19 | 120.8° | 120.0° |
| C9 | C11 | C12 | H20 | 120.8° | 120.0° |
| C9 | C11 | H19 | H20 | 117.5° | 120.0° |
| C9 | C11 | C12 | C13 | 74.3° | 180.0° |
| C9 | C11 | C12 | H21 | 165.0° | 60.1° |
| C9 | C11 | C12 | H22 | 46.3° | 60.0° |
| C11 | C9 | N5 | C4 | 124.9° | 85.0° |
| C11 | C9 | C10 | N6 | 94.4° | 60.0° |
| H18 | C9 | C10 | O3 | 157.5° | 120.0° |
| H18 | C9 | C11 | C12 | 24.7° | 55.0° |
| H18 | C9 | C11 | H19 | 145.5° | 175.0° |
| H18 | C9 | C11 | H20 | 96.1° | 65.0° |
| H18 | C9 | N5 | C4 | 6.2° | 35.0° |
| H18 | C9 | C10 | N6 | 23.5° | 59.9° |
| O3 | C10 | N6 | C14 | 6.2° | 0.1° |
| O3 | C10 | N6 | H24 | 173.8° | 180.0° |
| C12 | C11 | H19 | H20 | 117.5° | 120.0° |
| C11 | C12 | C13 | H21 | 120.7° | 120.0° |
| C11 | C12 | C13 | H22 | 120.6° | 120.0° |
| C11 | C12 | H21 | H22 | 118.0° | 120.0° |
| C11 | C12 | C13 | O4 | 39.3° | 0.0° |
| C11 | C12 | C13 | O5 | 141.4° | 180.0° |
| H19 | C11 | C12 | C13 | 46.5° | 60.0° |
| H19 | C11 | C12 | H21 | 74.2° | 179.9° |
| H19 | C11 | C12 | H22 | 167.1° | 60.0° |
| H20 | C11 | C12 | C13 | 164.9° | 60.0° |
| H20 | C11 | C12 | H21 | 44.2° | 60.0° |
| H20 | C11 | C12 | H22 | 74.5° | 180.0° |
| C13 | C12 | H21 | H22 | 118.0° | 120.0° |
| C12 | C13 | O4 | O5 | 179.2° | 180.0° |
| C12 | C13 | O5 | H23 | 179.2° | 180.0° |
| H21 | C12 | C13 | O4 | 81.3° | 119.9° |
| H21 | C12 | C13 | O5 | 97.9° | 60.0° |
| H22 | C12 | C13 | O4 | 159.9° | 120.0° |
| H22 | C12 | C13 | O5 | 20.8° | 60.0° |
| O4 | C13 | O5 | H23 | 0.0° | 0.0° |
| C14 | N6 | H24 | C10 | 180.0° | 179.9° |
| N6 | C14 | C15 | C16 | 119.4° | 120.0° |
| N6 | C14 | C15 | H25 | 121.2° | 120.0° |
| N6 | C14 | C16 | H25 | 123.1° | 120.0° |
| N6 | C14 | C15 | O6 | 42.3° | 0.0° |
| N6 | C14 | C16 | C17 | 57.9° | 65.0° |
| N6 | C14 | C16 | H26 | 63.3° | 55.1° |
| N6 | C14 | C16 | H27 | 179.1° | 175.0° |
| N6 | C14 | C15 | N10 | 138.3° | 180.0° |
| H24 | N6 | C14 | C15 | 120.0° | 25.0° |
| H24 | N6 | C14 | C16 | 3.2° | 95.1° |
| H24 | N6 | C14 | H25 | 119.3° | 145.0° |
| C15 | C14 | C16 | H25 | 119.5° | 120.0° |
| C14 | C15 | O6 | N10 | 179.4° | 180.0° |
| C15 | C14 | C16 | C17 | 175.3° | 175.0° |
| C15 | C14 | C16 | H26 | 54.1° | 65.0° |
| C15 | C14 | C16 | H27 | 63.5° | 55.0° |
| C14 | C15 | N10 | C21 | 179.0° | 180.0° |
| C14 | C15 | N10 | H37 | 1.0° | 0.0° |
| C15 | C14 | N6 | C10 | 60.0° | 155.0° |
| C16 | C14 | C15 | O6 | 77.0° | 120.0° |
| C14 | C16 | C17 | H26 | 121.2° | 120.0° |
| C14 | C16 | C17 | H27 | 121.2° | 120.0° |
| C14 | C16 | H26 | H27 | 116.1° | 120.0° |
| C14 | C16 | C17 | C18 | 163.3° | 180.0° |
| C14 | C16 | C17 | H28 | 76.9° | 60.0° |
| C14 | C16 | C17 | H29 | 43.6° | 60.0° |
| C16 | C14 | C15 | N10 | 102.4° | 60.0° |
| C16 | C14 | N6 | C10 | 176.8° | 85.0° |
| H25 | C14 | C15 | O6 | 163.5° | 120.0° |
| H25 | C14 | C16 | C17 | 65.2° | 55.0° |
| H25 | C14 | C16 | H26 | 173.6° | 175.0° |
| H25 | C14 | C16 | H27 | 56.1° | 65.0° |
| H25 | C14 | C15 | N10 | 17.1° | 60.0° |
| H25 | C14 | N6 | C10 | 60.7° | 34.9° |
| O6 | C15 | N10 | C21 | 1.6° | 0.0° |
| O6 | C15 | N10 | H37 | 178.4° | 180.0° |
| C17 | C16 | H26 | H27 | 116.1° | 120.0° |
| C16 | C17 | C18 | H28 | 119.7° | 120.0° |
| C16 | C17 | C18 | H29 | 119.7° | 120.0° |
| C16 | C17 | H28 | H29 | 120.7° | 120.0° |
| C16 | C17 | C18 | N7 | 175.3° | 180.0° |
| C16 | C17 | C18 | H30 | 64.0° | 60.0° |
| C16 | C17 | C18 | H31 | 54.6° | 60.0° |
| H26 | C16 | C17 | C18 | 42.1° | 59.9° |
| H26 | C16 | C17 | H28 | 161.9° | 180.0° |
| H26 | C16 | C17 | H29 | 77.7° | 60.0° |
| H27 | C16 | C17 | C18 | 75.4° | 60.0° |
| H27 | C16 | C17 | H28 | 44.3° | 60.0° |
| H27 | C16 | C17 | H29 | 164.8° | 180.0° |
| C18 | C17 | H28 | H29 | 120.8° | 120.0° |
| C17 | C18 | N7 | H30 | 120.7° | 120.1° |
| C17 | C18 | N7 | H31 | 120.7° | 120.0° |
| C17 | C18 | H30 | H31 | 117.7° | 120.0° |
| C17 | C18 | N7 | C19 | 82.8° | 180.0° |
| C17 | C18 | N7 | H32 | 97.2° | 0.0° |
| H28 | C17 | C18 | N7 | 55.6° | 60.0° |
| H28 | C17 | C18 | H30 | 176.3° | 180.0° |
| H28 | C17 | C18 | H31 | 65.2° | 60.0° |
| H29 | C17 | C18 | N7 | 65.0° | 60.0° |
| H29 | C17 | C18 | H30 | 55.7° | 60.0° |
| H29 | C17 | C18 | H31 | 174.3° | 180.0° |
| N7 | C18 | H30 | H31 | 117.7° | 119.9° |
| C18 | N7 | C19 | H32 | 180.0° | 180.0° |
| C18 | N7 | C19 | N8 | 0.6° | 0.1° |
| C18 | N7 | C19 | N9 | 179.8° | 180.0° |
| H30 | C18 | N7 | C19 | 38.0° | 59.9° |
| H30 | C18 | N7 | H32 | 142.0° | 120.0° |
| H31 | C18 | N7 | C19 | 156.5° | 60.0° |
| H31 | C18 | N7 | H32 | 23.5° | 120.0° |
| N7 | C19 | N8 | N9 | 179.6° | 179.9° |
| N7 | C19 | N8 | H33 | 179.6° | 0.1° |
| N7 | C19 | N8 | H34 | 0.4° | 180.0° |
| N7 | C19 | N9 | H35 | 179.6° | 0.0° |
| N7 | C19 | N9 | H36 | 0.4° | 180.0° |
| H32 | N7 | C19 | N8 | 179.4° | 179.9° |
| H32 | N7 | C19 | N9 | 0.2° | 0.0° |
| C19 | N8 | H33 | H34 | 180.0° | 179.9° |
| N8 | C19 | N9 | H35 | 0.0° | 179.9° |
| N8 | C19 | N9 | H36 | 180.0° | 0.0° |
| N9 | C19 | N8 | H33 | 0.0° | 180.0° |
| N9 | C19 | N8 | H34 | 180.0° | 0.1° |
| C19 | N9 | H35 | H36 | 180.0° | 180.0° |
| C21 | C20 | O7 | H50 | 116.3° | 120.1° |
| C21 | C20 | O7 | C26 | 133.6° | 120.0° |
| C20 | C21 | N10 | C22 | 128.0° | 120.0° |
| C20 | C21 | N10 | H39 | 116.9° | 120.1° |
| C20 | C21 | N10 | H37 | 60.6° | 95.0° |
| C21 | C20 | O7 | H38 | 180.0° | 60.0° |
| C20 | C21 | C22 | H39 | 116.8° | 120.0° |
| C20 | C21 | C22 | C25 | 156.9° | 175.0° |
| C20 | C21 | C22 | H40 | 83.2° | 65.0° |
| C20 | C21 | C22 | H41 | 37.1° | 55.0° |
| C21 | C20 | H50 | C26 | 117.4° | 120.0° |
| C21 | C20 | C26 | CL1 | 83.6° | 175.0° |
| C21 | C20 | C26 | H51 | 165.1° | 55.0° |
| C21 | C20 | C26 | H52 | 27.6° | 65.0° |
| C20 | C21 | N10 | C15 | 119.4° | 85.0° |
| O7 | C20 | C21 | N10 | 179.4° | 180.0° |
| O7 | C20 | C21 | C22 | 54.7° | 60.0° |
| O7 | C20 | C21 | H39 | 62.1° | 60.0° |
| O7 | C20 | H50 | C26 | 114.4° | 120.0° |
| O7 | C20 | C26 | CL1 | 138.6° | 65.0° |
| O7 | C20 | C26 | H51 | 27.4° | 174.9° |
| O7 | C20 | C26 | H52 | 110.1° | 55.0° |
| C21 | N10 | H37 | C15 | 180.0° | 180.0° |
| N10 | C21 | C22 | H39 | 115.6° | 120.0° |
| N10 | C21 | C22 | C25 | 75.5° | 65.0° |
| N10 | C21 | C22 | H40 | 44.4° | 55.0° |
| N10 | C21 | C22 | H41 | 164.6° | 175.0° |
| N10 | C21 | C20 | H50 | 62.7° | 59.9° |
| N10 | C21 | C20 | C26 | 47.4° | 60.0° |
| H37 | N10 | C21 | C22 | 67.4° | 25.0° |
| H37 | N10 | C21 | H39 | 177.5° | 145.0° |
| H38 | O7 | C20 | H50 | 63.7° | 179.9° |
| H38 | O7 | C20 | C26 | 46.4° | 60.0° |
| C21 | C22 | C25 | H40 | 119.9° | 120.1° |
| C21 | C22 | C25 | H41 | 119.8° | 120.0° |
| C21 | C22 | H40 | H41 | 120.4° | 120.0° |
| C21 | C22 | C25 | C23 | 175.8° | 180.0° |
| C21 | C22 | C25 | H46 | 63.6° | 60.0° |
| C21 | C22 | C25 | H47 | 55.2° | 60.0° |
| C22 | C21 | C20 | H50 | 63.1° | 60.0° |
| C22 | C21 | C20 | C26 | 173.3° | 180.0° |
| C22 | C21 | N10 | C15 | 112.6° | 155.0° |
| H39 | C21 | C22 | C25 | 40.1° | 55.0° |
| H39 | C21 | C22 | H40 | 160.0° | 175.0° |
| H39 | C21 | C22 | H41 | 79.8° | 65.0° |
| H39 | C21 | C20 | H50 | 180.0° | 180.0° |
| H39 | C21 | C20 | C26 | 69.9° | 60.0° |
| H39 | C21 | N10 | C15 | 2.5° | 35.0° |
| C25 | C22 | H40 | H41 | 120.4° | 120.0° |
| C22 | C25 | C23 | C24 | 173.3° | 179.9° |
| C22 | C25 | C23 | H46 | 120.6° | 120.0° |
| C22 | C25 | C23 | H47 | 120.6° | 120.0° |
| C22 | C25 | C23 | H42 | 67.0° | 60.0° |
| C22 | C25 | C23 | H43 | 53.7° | 60.0° |
| C22 | C25 | H46 | H47 | 118.2° | 120.0° |
| H40 | C22 | C25 | C23 | 55.9° | 59.9° |
| H40 | C22 | C25 | H46 | 176.5° | 179.9° |
| H40 | C22 | C25 | H47 | 64.7° | 60.1° |
| H41 | C22 | C25 | C23 | 64.3° | 60.0° |
| H41 | C22 | C25 | H46 | 56.2° | 60.0° |
| H41 | C22 | C25 | H47 | 175.0° | NaN° |
| C24 | C23 | C25 | H42 | 119.7° | 120.1° |
| C24 | C23 | C25 | H43 | 119.6° | 119.9° |
| C24 | C23 | H42 | H43 | 121.0° | 119.9° |
| C23 | C24 | N11 | H44 | 119.9° | 120.0° |
| C23 | C24 | N11 | H45 | 119.9° | 120.1° |
| C23 | C24 | H44 | H45 | 120.2° | 120.0° |
| C24 | C23 | C25 | H46 | 66.1° | 60.0° |
| C24 | C23 | C25 | H47 | 52.8° | 60.0° |
| C23 | C24 | N11 | H48 | 180.0° | 56.0° |
| C23 | C24 | N11 | H49 | 60.0° | 180.0° |
| C25 | C23 | H42 | H43 | 121.0° | 120.0° |
| C25 | C23 | C24 | N11 | 160.2° | 180.0° |
| C25 | C23 | C24 | H44 | 40.3° | 60.0° |
| C25 | C23 | C24 | H45 | 79.8° | 60.0° |
| C23 | C25 | H46 | H47 | 118.2° | 120.0° |
| H42 | C23 | C24 | N11 | 40.6° | 59.9° |
| H42 | C23 | C24 | H44 | 79.3° | 60.0° |
| H42 | C23 | C24 | H45 | 160.5° | 180.0° |
| H42 | C23 | C25 | H46 | 53.6° | 60.1° |
| H42 | C23 | C25 | H47 | 172.4° | 180.0° |
| H43 | C23 | C24 | N11 | 80.1° | 60.0° |
| H43 | C23 | C24 | H44 | 160.0° | 180.0° |
| H43 | C23 | C24 | H45 | 39.8° | 60.0° |
| H43 | C23 | C25 | H46 | 174.3° | 180.0° |
| H43 | C23 | C25 | H47 | 66.9° | 60.0° |
| N11 | C24 | H44 | H45 | 120.2° | 120.0° |
| C24 | N11 | H48 | H49 | 120.0° | 124.1° |
| H44 | C24 | N11 | H48 | 60.0° | 64.0° |
| H44 | C24 | N11 | H49 | 179.9° | 60.0° |
| H45 | C24 | N11 | H48 | 60.1° | 176.1° |
| H45 | C24 | N11 | H49 | 59.9° | 59.9° |
| H50 | C20 | C26 | CL1 | 26.5° | 55.0° |
| H50 | C20 | C26 | H51 | 84.8° | 65.0° |
| H50 | C20 | C26 | H52 | 137.7° | 175.0° |
| CL1 | C26 | H51 | H52 | 141.1° | 120.0° |
| CL1 | C26 | H51 | C20 | 77.8° | 120.0° |
| CL1 | C26 | H52 | C20 | 77.8° | 120.0° |
| H51 | C26 | H52 | C20 | 141.1° | 120.0° |
