PRD_000307
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 | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| 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 | 1.51Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | N2 | sing | 1.47Å | 1.49Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 1.01Å | 1.00Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| N3 | C9 | sing | 1.47Å | 1.45Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.23Å | |
| C13 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å | |
| N5 | C14 | sing | 1.47Å | 1.46Å | |
| N5 | H25 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | O5 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| N6 | C20 | sing | 1.46Å | 1.48Å | |
| N6 | H36 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | O6 | sing | 1.43Å | 1.26Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| O6 | H39 | sing | 0.97Å | 0.95Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | N7 | sing | 1.46Å | 1.47Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| N7 | C25 | sing | 1.37Å | 1.41Å | |
| N7 | H46 | sing | 0.97Å | 1.00Å | |
| C25 | N8 | doub | 1.33Å | 1.41Å | |
| C25 | N9 | sing | 1.33Å | 1.41Å | |
| N8 | H47 | sing | 0.97Å | 1.00Å | |
| N9 | H48 | sing | 0.97Å | 1.00Å | |
| N9 | H49 | sing | 0.97Å | 1.00Å | |
| N8 | H50 | sing | 0.97Å | 1.00Å | |
| C26 | CL1 | sing | 1.80Å | 48.24Å | |
| C26 | H51 | sing | 1.09Å | 1.10Å | |
| C26 | H52 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C15 | N6 | sing | 1.35Å | 1.33Å | |
| C21 | C26 | sing | 1.53Å | 1.51Å | |
| C4 | N3 | sing | 1.35Å | 1.33Å | |
| C10 | N5 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.6° | 120.0° |
| O1 | C1 | N1 | 122.7° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.4° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| C2 | C1 | N1 | 118.7° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 118.9° | 120.0° |
| N1 | C3 | C4 | 110.1° | 109.5° |
| N1 | C3 | C5 | 109.9° | 109.5° |
| N1 | C3 | H5 | 109.1° | 109.4° |
| C3 | N1 | C1 | 122.3° | 120.0° |
| H4 | N1 | C1 | 118.9° | 120.0° |
| C4 | C3 | C5 | 111.3° | 109.5° |
| C4 | C3 | H5 | 108.2° | 109.5° |
| C3 | C4 | O2 | 121.3° | 120.0° |
| C3 | C4 | N3 | 115.5° | 120.0° |
| C5 | C3 | H5 | 108.2° | 109.5° |
| C3 | C5 | C6 | 115.3° | 109.5° |
| C3 | C5 | H6 | 108.0° | 109.4° |
| C3 | C5 | H7 | 108.0° | 109.5° |
| O2 | C4 | N3 | 123.2° | 120.0° |
| C6 | C5 | H6 | 108.0° | 109.4° |
| C6 | C5 | H7 | 108.0° | 109.5° |
| C5 | C6 | C7 | 109.9° | 109.5° |
| C5 | C6 | H8 | 109.4° | 109.5° |
| C5 | C6 | H9 | 109.4° | 109.5° |
| H6 | C5 | H7 | 109.4° | 109.5° |
| C7 | C6 | H8 | 109.4° | 109.5° |
| C7 | C6 | H9 | 109.4° | 109.5° |
| C6 | C7 | C8 | 111.1° | 109.5° |
| C6 | C7 | H10 | 109.0° | 109.5° |
| C6 | C7 | H11 | 109.1° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| C8 | C7 | H10 | 109.1° | 109.4° |
| C8 | C7 | H11 | 109.0° | 109.4° |
| C7 | C8 | N2 | 109.7° | 109.5° |
| C7 | C8 | H12 | 109.4° | 109.5° |
| C7 | C8 | H13 | 109.4° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| N2 | C8 | H12 | 109.4° | 109.5° |
| N2 | C8 | H13 | 109.4° | 109.5° |
| C8 | N2 | H14 | 109.5° | 109.5° |
| C8 | N2 | H15 | 109.5° | 109.5° |
| C8 | N2 | H16 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.4° | 109.4° |
| H14 | N2 | H15 | 109.5° | 109.4° |
| H14 | N2 | H16 | 109.5° | 109.5° |
| H15 | N2 | H16 | 109.5° | 109.4° |
| C9 | N3 | H17 | 119.1° | 120.0° |
| N3 | C9 | C10 | 112.9° | 109.5° |
| N3 | C9 | C11 | 109.8° | 109.4° |
| N3 | C9 | H18 | 108.7° | 109.5° |
| C9 | N3 | C4 | 121.9° | 120.0° |
| H17 | N3 | C4 | 119.0° | 120.0° |
| C10 | C9 | C11 | 109.6° | 109.4° |
| C10 | C9 | H18 | 107.8° | 109.5° |
| C9 | C10 | O3 | 121.4° | 120.0° |
| C9 | C10 | N5 | 115.4° | 120.0° |
| C11 | C9 | H18 | 107.8° | 109.5° |
| C9 | C11 | C12 | 114.5° | 109.4° |
| C9 | C11 | H19 | 108.2° | 109.5° |
| C9 | C11 | H20 | 108.2° | 109.5° |
| O3 | C10 | N5 | 123.1° | 120.0° |
| C12 | C11 | H19 | 108.2° | 109.5° |
| C12 | C11 | H20 | 108.2° | 109.5° |
| C11 | C12 | C13 | 112.2° | 109.4° |
| C11 | C12 | H21 | 108.8° | 109.5° |
| C11 | C12 | H22 | 108.8° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| C13 | C12 | H21 | 108.8° | 109.5° |
| C13 | C12 | H22 | 108.8° | 109.5° |
| C12 | C13 | O4 | 120.7° | 120.1° |
| C12 | C13 | N4 | 116.6° | 120.0° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| O4 | C13 | N4 | 122.6° | 119.9° |
| C13 | N4 | H23 | 120.0° | 120.0° |
| C13 | N4 | H24 | 120.0° | 120.0° |
| H23 | N4 | H24 | 120.0° | 120.0° |
| C14 | N5 | H25 | 118.9° | 120.0° |
| N5 | C14 | C15 | 111.1° | 109.5° |
| N5 | C14 | C16 | 109.7° | 109.4° |
| N5 | C14 | H26 | 109.4° | 109.5° |
| C14 | N5 | C10 | 122.1° | 120.0° |
| H25 | N5 | C10 | 119.0° | 120.0° |
| C15 | C14 | C16 | 109.6° | 109.5° |
| C15 | C14 | H26 | 108.6° | 109.5° |
| C14 | C15 | O5 | 121.8° | 120.0° |
| C14 | C15 | N6 | 117.3° | 120.0° |
| C16 | C14 | H26 | 108.5° | 109.4° |
| C14 | C16 | C17 | 114.2° | 109.4° |
| C14 | C16 | H27 | 108.3° | 109.5° |
| C14 | C16 | H28 | 108.3° | 109.5° |
| O5 | C15 | N6 | 120.9° | 120.0° |
| C17 | C16 | H27 | 108.3° | 109.5° |
| C17 | C16 | H28 | 108.3° | 109.5° |
| C16 | C17 | C18 | 110.1° | 109.5° |
| C16 | C17 | C19 | 109.3° | 109.5° |
| C16 | C17 | H29 | 108.7° | 109.5° |
| H27 | C16 | H28 | 109.5° | 109.5° |
| C18 | C17 | C19 | 111.3° | 109.4° |
| C18 | C17 | H29 | 108.7° | 109.4° |
| C17 | C18 | H30 | 109.5° | 109.5° |
| C17 | C18 | H31 | 109.5° | 109.5° |
| C17 | C18 | H32 | 109.4° | 109.4° |
| C19 | C17 | H29 | 108.7° | 109.5° |
| C17 | C19 | H33 | 109.5° | 109.5° |
| C17 | C19 | H34 | 109.5° | 109.4° |
| C17 | C19 | H35 | 109.4° | 109.5° |
| H30 | C18 | H31 | 109.5° | 109.5° |
| H30 | C18 | H32 | 109.5° | 109.4° |
| H31 | C18 | H32 | 109.5° | 109.5° |
| H33 | C19 | H34 | 109.5° | 109.5° |
| H33 | C19 | H35 | 109.5° | 109.5° |
| H34 | C19 | H35 | 109.5° | 109.5° |
| C20 | N6 | H36 | 117.7° | 120.0° |
| N6 | C20 | C21 | 113.7° | 109.5° |
| N6 | C20 | C22 | 108.5° | 109.5° |
| N6 | C20 | H37 | 106.6° | 109.5° |
| C20 | N6 | C15 | 124.7° | 120.0° |
| H36 | N6 | C15 | 117.7° | 120.0° |
| C21 | C20 | C22 | 115.2° | 109.5° |
| C21 | C20 | H37 | 106.1° | 109.5° |
| C20 | C21 | O6 | 106.4° | 109.5° |
| C20 | C21 | H38 | 105.5° | 109.5° |
| C20 | C21 | C26 | 115.3° | 109.5° |
| C22 | C20 | H37 | 106.0° | 109.5° |
| C20 | C22 | C23 | 113.6° | 109.4° |
| C20 | C22 | H40 | 108.4° | 109.4° |
| C20 | C22 | H41 | 108.4° | 109.5° |
| O6 | C21 | H38 | 108.8° | 109.5° |
| C21 | O6 | H39 | 109.5° | 114.1° |
| O6 | C21 | C26 | 114.7° | 109.5° |
| H38 | C21 | C26 | 105.6° | 109.4° |
| C23 | C22 | H40 | 108.4° | 109.5° |
| C23 | C22 | H41 | 108.4° | 109.5° |
| C22 | C23 | C24 | 111.7° | 109.4° |
| C22 | C23 | H42 | 108.9° | 109.5° |
| C22 | C23 | H43 | 108.9° | 109.5° |
| H40 | C22 | H41 | 109.5° | 109.5° |
| C24 | C23 | H42 | 108.9° | 109.4° |
| C24 | C23 | H43 | 108.9° | 109.5° |
| C23 | C24 | N7 | 109.2° | 109.4° |
| C23 | C24 | H44 | 109.5° | 109.4° |
| C23 | C24 | H45 | 109.5° | 109.5° |
| H42 | C23 | H43 | 109.5° | 109.5° |
| N7 | C24 | H44 | 109.6° | 109.5° |
| N7 | C24 | H45 | 109.5° | 109.5° |
| C24 | N7 | C25 | 120.6° | 120.0° |
| C24 | N7 | H46 | 119.7° | 120.1° |
| H44 | C24 | H45 | 109.5° | 109.5° |
| C25 | N7 | H46 | 119.7° | 119.9° |
| N7 | C25 | N8 | 121.5° | 120.0° |
| N7 | C25 | N9 | 116.4° | 120.0° |
| N8 | C25 | N9 | 122.1° | 120.0° |
| C25 | N8 | H47 | 120.0° | 120.0° |
| C25 | N8 | H50 | 120.0° | 120.0° |
| C25 | N9 | H48 | 120.0° | 120.0° |
| C25 | N9 | H49 | 120.0° | 119.9° |
| H47 | N8 | H50 | 120.0° | 120.0° |
| H48 | N9 | H49 | 120.0° | 120.0° |
| CL1 | C26 | H51 | 115.7° | 109.5° |
| CL1 | C26 | H52 | 115.8° | 109.4° |
| CL1 | C26 | C21 | 82.5° | 109.5° |
| H51 | C26 | H52 | 109.4° | 109.5° |
| H51 | C26 | C21 | 115.7° | 109.4° |
| H52 | C26 | C21 | 115.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.9° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 29.2° | 0.0° |
| O1 | C1 | N1 | H4 | 150.8° | 179.9° |
| C1 | C2 | H1 | H2 | 120.0° | 120.1° |
| C1 | C2 | H1 | H3 | 120.0° | 119.9° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 150.9° | 179.7° |
| C2 | C1 | N1 | H4 | 29.1° | 0.4° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 179.9° | 179.7° |
| H2 | C2 | C1 | N1 | 60.1° | 59.7° |
| H3 | C2 | C1 | N1 | 59.9° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 122.1° | 120.0° |
| N1 | C3 | C4 | H5 | 119.1° | 120.0° |
| N1 | C3 | C5 | H5 | 119.0° | 120.0° |
| N1 | C3 | C4 | O2 | 98.7° | 20.0° |
| N1 | C3 | C5 | C6 | 179.6° | 64.9° |
| N1 | C3 | C5 | H6 | 59.5° | 55.0° |
| N1 | C3 | C5 | H7 | 58.8° | 175.0° |
| N1 | C3 | C4 | N3 | 81.1° | 160.0° |
| H4 | N1 | C3 | C4 | 101.3° | 119.9° |
| H4 | N1 | C3 | C5 | 135.8° | 120.0° |
| H4 | N1 | C3 | H5 | 17.4° | 0.1° |
| C4 | C3 | C5 | H5 | 118.8° | 120.0° |
| C3 | C4 | O2 | N3 | 179.7° | 180.0° |
| C4 | C3 | C5 | C6 | 57.4° | 175.0° |
| C4 | C3 | C5 | H6 | 178.3° | 65.1° |
| C4 | C3 | C5 | H7 | 63.5° | 55.0° |
| C3 | C4 | N3 | C9 | 179.0° | 179.9° |
| C3 | C4 | N3 | H17 | 1.0° | 0.0° |
| C4 | C3 | N1 | C1 | 78.7° | 60.0° |
| C5 | C3 | C4 | O2 | 23.5° | 100.0° |
| C3 | C5 | C6 | H6 | 120.9° | 119.9° |
| C3 | C5 | C6 | H7 | 120.9° | 120.1° |
| C3 | C5 | H6 | H7 | 117.3° | 120.0° |
| C3 | C5 | C6 | C7 | 163.2° | 180.0° |
| C3 | C5 | C6 | H8 | 76.7° | 60.0° |
| C3 | C5 | C6 | H9 | 43.1° | 60.0° |
| C5 | C3 | N1 | C1 | 44.2° | 60.1° |
| C5 | C3 | C4 | N3 | 156.8° | 80.0° |
| H5 | C3 | C4 | O2 | 142.2° | 140.0° |
| H5 | C3 | C5 | C6 | 61.4° | 55.0° |
| H5 | C3 | C5 | H6 | 59.5° | 174.9° |
| H5 | C3 | C5 | H7 | 177.7° | 65.0° |
| H5 | C3 | N1 | C1 | 162.7° | 180.0° |
| H5 | C3 | C4 | N3 | 38.0° | 40.0° |
| O2 | C4 | N3 | C9 | 0.7° | 0.0° |
| O2 | C4 | N3 | H17 | 179.3° | 180.0° |
| C6 | C5 | H6 | H7 | 117.3° | 120.0° |
| C5 | C6 | C7 | H8 | 120.0° | 120.0° |
| C5 | C6 | C7 | H9 | 120.1° | 120.0° |
| C5 | C6 | H8 | H9 | 119.8° | 120.0° |
| C5 | C6 | C7 | C8 | 146.0° | 180.0° |
| C5 | C6 | C7 | H10 | 93.7° | 60.1° |
| C5 | C6 | C7 | H11 | 25.8° | 60.0° |
| H6 | C5 | C6 | C7 | 42.3° | 60.1° |
| H6 | C5 | C6 | H8 | 162.4° | 179.9° |
| H6 | C5 | C6 | H9 | 77.8° | 59.9° |
| H7 | C5 | C6 | C7 | 76.0° | 60.0° |
| H7 | C5 | C6 | H8 | 44.1° | 60.0° |
| H7 | C5 | C6 | H9 | 164.0° | 180.0° |
| C7 | C6 | H8 | H9 | 119.8° | 120.0° |
| C6 | C7 | C8 | H10 | 120.2° | 120.0° |
| C6 | C7 | C8 | H11 | 120.2° | 120.0° |
| C6 | C7 | H10 | H11 | 119.3° | 120.0° |
| C6 | C7 | C8 | N2 | 61.7° | 180.0° |
| C6 | C7 | C8 | H12 | 58.4° | 59.9° |
| C6 | C7 | C8 | H13 | 178.3° | 60.0° |
| H8 | C6 | C7 | C8 | 26.0° | 60.0° |
| H8 | C6 | C7 | H10 | 146.2° | 179.9° |
| H8 | C6 | C7 | H11 | 94.2° | 60.0° |
| H9 | C6 | C7 | C8 | 93.9° | 60.0° |
| H9 | C6 | C7 | H10 | 26.4° | 60.0° |
| H9 | C6 | C7 | H11 | 145.9° | 180.0° |
| C8 | C7 | H10 | H11 | 119.3° | 120.0° |
| C7 | C8 | N2 | H12 | 120.0° | 120.0° |
| C7 | C8 | N2 | H13 | 120.0° | 120.0° |
| C7 | C8 | H12 | H13 | 119.9° | 119.9° |
| C7 | C8 | N2 | H14 | 180.0° | 180.0° |
| C7 | C8 | N2 | H15 | 60.0° | 60.0° |
| C7 | C8 | N2 | H16 | 60.0° | 60.0° |
| H10 | C7 | C8 | N2 | 178.1° | 60.0° |
| H10 | C7 | C8 | H12 | 61.8° | 179.9° |
| H10 | C7 | C8 | H13 | 58.1° | 60.0° |
| H11 | C7 | C8 | N2 | 58.6° | 60.0° |
| H11 | C7 | C8 | H12 | 178.6° | 60.0° |
| H11 | C7 | C8 | H13 | 61.5° | 179.9° |
| N2 | C8 | H12 | H13 | 119.9° | 120.0° |
| C8 | N2 | H14 | H15 | 120.0° | 120.0° |
| C8 | N2 | H14 | H16 | 120.0° | 120.1° |
| C8 | N2 | H15 | H16 | 120.0° | 120.0° |
| H12 | C8 | N2 | H14 | 60.0° | 60.0° |
| H12 | C8 | N2 | H15 | 180.0° | 180.0° |
| H12 | C8 | N2 | H16 | 60.0° | 60.1° |
| H13 | C8 | N2 | H14 | 59.9° | 60.0° |
| H13 | C8 | N2 | H15 | 60.0° | 60.0° |
| H13 | C8 | N2 | H16 | 179.9° | 180.0° |
| H14 | N2 | H15 | H16 | 120.0° | 120.0° |
| C9 | N3 | H17 | C4 | 180.0° | 179.9° |
| N3 | C9 | C10 | C11 | 122.8° | 120.0° |
| N3 | C9 | C10 | H18 | 120.1° | 120.1° |
| N3 | C9 | C11 | H18 | 118.3° | 120.0° |
| N3 | C9 | C10 | O3 | 50.1° | 0.0° |
| N3 | C9 | C11 | C12 | 174.2° | 65.0° |
| N3 | C9 | C11 | H19 | 53.5° | 55.0° |
| N3 | C9 | C11 | H20 | 65.0° | 175.0° |
| N3 | C9 | C10 | N5 | 131.3° | 180.0° |
| H17 | N3 | C9 | C10 | 65.0° | 24.9° |
| H17 | N3 | C9 | C11 | 57.7° | 95.0° |
| H17 | N3 | C9 | H18 | 175.4° | 145.0° |
| C10 | C9 | C11 | H18 | 117.1° | 120.0° |
| C9 | C10 | O3 | N5 | 178.5° | 180.0° |
| C10 | C9 | C11 | C12 | 61.2° | 175.0° |
| C10 | C9 | C11 | H19 | 178.1° | 65.0° |
| C10 | C9 | C11 | H20 | 59.6° | 55.0° |
| C9 | C10 | N5 | C14 | 179.6° | 180.0° |
| C9 | C10 | N5 | H25 | 0.4° | 0.1° |
| C10 | C9 | N3 | C4 | 115.0° | 155.0° |
| C11 | C9 | C10 | O3 | 72.7° | 120.0° |
| C9 | C11 | C12 | H19 | 120.8° | 120.0° |
| C9 | C11 | C12 | H20 | 120.7° | 120.0° |
| C9 | C11 | H19 | H20 | 117.7° | 120.0° |
| C9 | C11 | C12 | C13 | 177.2° | 180.0° |
| C9 | C11 | C12 | H21 | 56.8° | 60.0° |
| C9 | C11 | C12 | H22 | 62.4° | 60.0° |
| C11 | C9 | N3 | C4 | 122.3° | 85.0° |
| C11 | C9 | C10 | N5 | 105.9° | 60.0° |
| H18 | C9 | C10 | O3 | 170.2° | 120.1° |
| H18 | C9 | C11 | C12 | 55.9° | 55.0° |
| H18 | C9 | C11 | H19 | 64.8° | 175.0° |
| H18 | C9 | C11 | H20 | 176.7° | 65.0° |
| H18 | C9 | N3 | C4 | 4.6° | 34.9° |
| H18 | C9 | C10 | N5 | 11.2° | 60.0° |
| O3 | C10 | N5 | C14 | 1.0° | 0.0° |
| O3 | C10 | N5 | H25 | 179.0° | 179.9° |
| C12 | C11 | H19 | H20 | 117.7° | 120.0° |
| C11 | C12 | C13 | H21 | 120.4° | 120.0° |
| C11 | C12 | C13 | H22 | 120.4° | 120.0° |
| C11 | C12 | H21 | H22 | 118.7° | 120.0° |
| C11 | C12 | C13 | O4 | 6.8° | 0.0° |
| C11 | C12 | C13 | N4 | 173.0° | 180.0° |
| H19 | C11 | C12 | C13 | 62.0° | 60.0° |
| H19 | C11 | C12 | H21 | 177.5° | 179.9° |
| H19 | C11 | C12 | H22 | 58.4° | 60.0° |
| H20 | C11 | C12 | C13 | 56.5° | 60.0° |
| H20 | C11 | C12 | H21 | 63.9° | 60.0° |
| H20 | C11 | C12 | H22 | 176.9° | NaN° |
| C13 | C12 | H21 | H22 | 118.7° | 120.0° |
| C12 | C13 | O4 | N4 | 179.9° | 180.0° |
| C12 | C13 | N4 | H23 | 179.8° | 0.0° |
| C12 | C13 | N4 | H24 | 0.2° | 180.0° |
| H21 | C12 | C13 | O4 | 127.3° | 120.0° |
| H21 | C12 | C13 | N4 | 52.6° | 60.0° |
| H22 | C12 | C13 | O4 | 113.6° | 120.0° |
| H22 | C12 | C13 | N4 | 66.6° | 60.0° |
| O4 | C13 | N4 | H23 | 0.0° | 180.0° |
| O4 | C13 | N4 | H24 | 180.0° | 0.0° |
| C13 | N4 | H23 | H24 | 180.0° | 180.0° |
| C14 | N5 | H25 | C10 | 180.0° | 179.9° |
| N5 | C14 | C15 | C16 | 121.4° | 120.0° |
| N5 | C14 | C15 | H26 | 120.3° | 120.0° |
| N5 | C14 | C16 | H26 | 119.4° | 120.0° |
| N5 | C14 | C15 | O5 | 35.4° | 0.0° |
| N5 | C14 | C16 | C17 | 69.2° | 65.0° |
| N5 | C14 | C16 | H27 | 51.5° | 55.0° |
| N5 | C14 | C16 | H28 | 170.1° | 175.0° |
| N5 | C14 | C15 | N6 | 145.2° | 179.9° |
| H25 | N5 | C14 | C15 | 117.4° | 24.9° |
| H25 | N5 | C14 | C16 | 3.9° | 95.1° |
| H25 | N5 | C14 | H26 | 122.7° | 145.0° |
| C15 | C14 | C16 | H26 | 118.4° | 120.0° |
| C14 | C15 | O5 | N6 | 179.4° | 179.9° |
| C15 | C14 | C16 | C17 | 168.6° | 175.0° |
| C15 | C14 | C16 | H27 | 70.7° | 65.0° |
| C15 | C14 | C16 | H28 | 47.9° | 55.0° |
| C14 | C15 | N6 | C20 | 176.1° | 180.0° |
| C14 | C15 | N6 | H36 | 3.9° | 0.1° |
| C15 | C14 | N5 | C10 | 62.6° | 155.0° |
| C16 | C14 | C15 | O5 | 85.9° | 120.0° |
| C14 | C16 | C17 | H27 | 120.7° | 120.0° |
| C14 | C16 | C17 | H28 | 120.7° | 120.0° |
| C14 | C16 | H27 | H28 | 117.8° | 120.0° |
| C14 | C16 | C17 | C18 | 167.0° | 175.0° |
| C14 | C16 | C17 | C19 | 70.5° | 65.0° |
| C14 | C16 | C17 | H29 | 48.0° | 55.0° |
| C16 | C14 | C15 | N6 | 93.5° | 59.9° |
| C16 | C14 | N5 | C10 | 176.1° | 85.0° |
| H26 | C14 | C15 | O5 | 155.8° | 120.0° |
| H26 | C14 | C16 | C17 | 50.2° | 55.0° |
| H26 | C14 | C16 | H27 | 170.9° | 175.0° |
| H26 | C14 | C16 | H28 | 70.5° | 65.0° |
| H26 | C14 | C15 | N6 | 24.8° | 60.0° |
| H26 | C14 | N5 | C10 | 57.3° | 34.9° |
| O5 | C15 | N6 | C20 | 3.2° | 0.1° |
| O5 | C15 | N6 | H36 | 176.7° | 180.0° |
| C17 | C16 | H27 | H28 | 117.9° | 120.1° |
| C16 | C17 | C18 | C19 | 121.4° | 120.0° |
| C16 | C17 | C18 | H29 | 118.9° | 120.0° |
| C16 | C17 | C19 | H29 | 118.5° | 120.1° |
| C16 | C17 | C18 | H30 | 180.0° | 59.9° |
| C16 | C17 | C18 | H31 | 60.0° | 180.0° |
| C16 | C17 | C18 | H32 | 60.0° | 60.0° |
| C16 | C17 | C19 | H33 | 180.0° | 59.9° |
| C16 | C17 | C19 | H34 | 60.0° | 60.0° |
| C16 | C17 | C19 | H35 | 60.0° | 180.0° |
| H27 | C16 | C17 | C18 | 46.3° | 55.0° |
| H27 | C16 | C17 | C19 | 168.8° | 175.0° |
| H27 | C16 | C17 | H29 | 72.7° | 65.0° |
| H28 | C16 | C17 | C18 | 72.3° | 65.0° |
| H28 | C16 | C17 | C19 | 50.2° | 54.9° |
| H28 | C16 | C17 | H29 | 168.7° | 175.0° |
| C18 | C17 | C19 | H29 | 119.7° | 119.9° |
| C17 | C18 | H30 | H31 | 120.0° | 120.1° |
| C17 | C18 | H30 | H32 | 120.0° | 120.0° |
| C17 | C18 | H31 | H32 | 120.0° | 120.0° |
| C18 | C17 | C19 | H33 | 58.1° | 60.1° |
| C18 | C17 | C19 | H34 | 61.8° | 180.0° |
| C18 | C17 | C19 | H35 | 178.1° | 60.0° |
| C19 | C17 | C18 | H30 | 58.6° | 60.1° |
| C19 | C17 | C18 | H31 | 178.7° | 60.0° |
| C19 | C17 | C18 | H32 | 61.4° | 180.0° |
| C17 | C19 | H33 | H34 | 120.0° | 120.0° |
| C17 | C19 | H33 | H35 | 120.0° | 120.0° |
| C17 | C19 | H34 | H35 | 120.0° | 120.0° |
| H29 | C17 | C18 | H30 | 61.0° | 180.0° |
| H29 | C17 | C18 | H31 | 59.0° | 60.0° |
| H29 | C17 | C18 | H32 | 178.9° | 60.0° |
| H29 | C17 | C19 | H33 | 61.5° | NaN° |
| H29 | C17 | C19 | H34 | 178.5° | 60.0° |
| H29 | C17 | C19 | H35 | 58.4° | 59.9° |
| H30 | C18 | H31 | H32 | 120.0° | 120.0° |
| H33 | C19 | H34 | H35 | 120.0° | 120.1° |
| C20 | N6 | H36 | C15 | 180.0° | 179.9° |
| N6 | C20 | C21 | C22 | 126.2° | 120.0° |
| N6 | C20 | C21 | H37 | 116.9° | 120.0° |
| N6 | C20 | C22 | H37 | 114.2° | 120.0° |
| N6 | C20 | C21 | O6 | 159.8° | 180.0° |
| N6 | C20 | C21 | H38 | 84.6° | 60.0° |
| N6 | C20 | C22 | C23 | 60.4° | 65.0° |
| N6 | C20 | C22 | H40 | 60.2° | 55.0° |
| N6 | C20 | C22 | H41 | 179.0° | 175.0° |
| N6 | C20 | C21 | C26 | 31.4° | 60.0° |
| H36 | N6 | C20 | C21 | 73.2° | 95.0° |
| H36 | N6 | C20 | C22 | 56.4° | 24.9° |
| H36 | N6 | C20 | H37 | 170.2° | 145.0° |
| C21 | C20 | C22 | H37 | 117.0° | 120.0° |
| C20 | C21 | O6 | H38 | 113.2° | 120.0° |
| C20 | C21 | O6 | C26 | 128.8° | 120.0° |
| C20 | C21 | H38 | C26 | 122.5° | 120.0° |
| C20 | C21 | O6 | H39 | 180.0° | 60.0° |
| C21 | C20 | C22 | C23 | 170.8° | 175.0° |
| C21 | C20 | C22 | H40 | 68.6° | 65.0° |
| C21 | C20 | C22 | H41 | 50.2° | 55.0° |
| C20 | C21 | C26 | CL1 | 119.0° | 175.0° |
| C20 | C21 | C26 | H51 | 126.0° | 55.0° |
| C20 | C21 | C26 | H52 | 4.0° | 65.0° |
| C21 | C20 | N6 | C15 | 106.8° | 85.1° |
| C22 | C20 | C21 | O6 | 73.9° | 60.0° |
| C22 | C20 | C21 | H38 | 41.6° | 60.0° |
| C20 | C22 | C23 | H40 | 120.6° | 119.9° |
| C20 | C22 | C23 | H41 | 120.6° | 120.0° |
| C20 | C22 | H40 | H41 | 118.1° | 120.0° |
| C20 | C22 | C23 | C24 | 170.1° | 180.0° |
| C20 | C22 | C23 | H42 | 69.6° | 60.0° |
| C20 | C22 | C23 | H43 | 49.8° | 60.0° |
| C22 | C20 | N6 | C15 | 123.6° | 154.9° |
| C22 | C20 | C21 | C26 | 157.6° | 180.0° |
| H37 | C20 | C21 | O6 | 43.0° | 60.0° |
| H37 | C20 | C21 | H38 | 158.5° | 180.0° |
| H37 | C20 | C22 | C23 | 53.8° | 55.0° |
| H37 | C20 | C22 | H40 | 174.4° | 175.1° |
| H37 | C20 | C22 | H41 | 66.8° | 65.0° |
| H37 | C20 | N6 | C15 | 9.8° | 34.9° |
| H37 | C20 | C21 | C26 | 85.5° | 60.0° |
| O6 | C21 | H38 | C26 | 123.6° | 120.0° |
| O6 | C21 | C26 | CL1 | 116.8° | 65.0° |
| O6 | C21 | C26 | H51 | 1.8° | 175.0° |
| O6 | C21 | C26 | H52 | 128.2° | 55.0° |
| H38 | C21 | O6 | H39 | 66.8° | 60.0° |
| H38 | C21 | C26 | CL1 | 3.0° | 55.0° |
| H38 | C21 | C26 | H51 | 118.0° | 65.0° |
| H38 | C21 | C26 | H52 | 112.0° | 175.0° |
| H39 | O6 | C21 | C26 | 51.2° | 180.0° |
| C23 | C22 | H40 | H41 | 118.1° | 120.1° |
| C22 | C23 | C24 | H42 | 120.3° | 120.0° |
| C22 | C23 | C24 | H43 | 120.3° | 120.0° |
| C22 | C23 | H42 | H43 | 119.0° | 120.1° |
| C22 | C23 | C24 | N7 | 176.3° | 180.0° |
| C22 | C23 | C24 | H44 | 63.8° | 60.0° |
| C22 | C23 | C24 | H45 | 56.3° | 60.0° |
| H40 | C22 | C23 | C24 | 49.5° | 60.1° |
| H40 | C22 | C23 | H42 | 169.8° | 180.0° |
| H40 | C22 | C23 | H43 | 70.8° | 60.0° |
| H41 | C22 | C23 | C24 | 69.3° | 60.0° |
| H41 | C22 | C23 | H42 | 51.0° | 60.0° |
| H41 | C22 | C23 | H43 | 170.4° | 180.0° |
| C24 | C23 | H42 | H43 | 119.0° | 120.0° |
| C23 | C24 | N7 | H44 | 119.9° | 120.0° |
| C23 | C24 | N7 | H45 | 120.0° | 120.0° |
| C23 | C24 | H44 | H45 | 120.1° | 120.0° |
| C23 | C24 | N7 | C25 | 173.3° | 180.0° |
| C23 | C24 | N7 | H46 | 6.8° | 0.0° |
| H42 | C23 | C24 | N7 | 55.9° | 60.0° |
| H42 | C23 | C24 | H44 | 175.9° | 180.0° |
| H42 | C23 | C24 | H45 | 64.0° | 60.0° |
| H43 | C23 | C24 | N7 | 63.4° | 60.0° |
| H43 | C23 | C24 | H44 | 56.6° | 60.0° |
| H43 | C23 | C24 | H45 | 176.6° | NaN° |
| N7 | C24 | H44 | H45 | 120.1° | 120.1° |
| C24 | N7 | C25 | H46 | 180.0° | 180.0° |
| C24 | N7 | C25 | N8 | 11.6° | 0.0° |
| C24 | N7 | C25 | N9 | 169.5° | 180.0° |
| H44 | C24 | N7 | C25 | 66.8° | 60.0° |
| H44 | C24 | N7 | H46 | 113.2° | 120.0° |
| H45 | C24 | N7 | C25 | 53.3° | 60.0° |
| H45 | C24 | N7 | H46 | 126.7° | 120.0° |
| N7 | C25 | N8 | N9 | 178.8° | 180.0° |
| N7 | C25 | N8 | H47 | 178.8° | 180.0° |
| N7 | C25 | N9 | H48 | 178.8° | 0.1° |
| N7 | C25 | N9 | H49 | 1.2° | 180.0° |
| N7 | C25 | N8 | H50 | 1.2° | 0.0° |
| H46 | N7 | C25 | N8 | 168.3° | 180.0° |
| H46 | N7 | C25 | N9 | 10.5° | 0.0° |
| C25 | N8 | H47 | H50 | 180.0° | 180.0° |
| N8 | C25 | N9 | H48 | 0.0° | 180.0° |
| N8 | C25 | N9 | H49 | 180.0° | 0.0° |
| N9 | C25 | N8 | H47 | 0.0° | 0.1° |
| C25 | N9 | H48 | H49 | 180.0° | 179.9° |
| N9 | C25 | N8 | H50 | 180.0° | 179.9° |
| CL1 | C26 | H51 | H52 | 133.0° | 120.0° |
| CL1 | C26 | H51 | C21 | 94.1° | 120.0° |
| CL1 | C26 | H52 | C21 | 94.1° | 120.0° |
| H51 | C26 | H52 | C21 | 132.9° | 120.0° |
