PRD_000292
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.22Å | |
| C5 | O3 | sing | 1.34Å | 1.34Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C8 | sing | 1.53Å | 1.55Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | O4 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.53Å | 1.57Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| N3 | C11 | sing | 1.47Å | 1.45Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.48Å | |
| C11 | C13 | sing | 1.53Å | 1.58Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | O5 | doub | 1.21Å | 1.22Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | O6 | doub | 1.21Å | 1.22Å | |
| C14 | N4 | sing | 1.35Å | 1.36Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| N5 | C15 | sing | 1.47Å | 1.45Å | |
| N5 | H24 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C15 | C23 | sing | 1.53Å | 1.55Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | O7 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| O7 | H27 | sing | 0.97Å | 0.95Å | |
| C17 | C18 | sing | 1.54Å | 1.56Å | |
| C17 | C21 | sing | 1.54Å | 1.55Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.54Å | 1.52Å | |
| C18 | C22 | sing | 1.51Å | 1.51Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.55Å | 1.54Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.55Å | 1.56Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | O8 | doub | 1.21Å | 1.22Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.55Å | |
| C24 | C26 | sing | 1.53Å | 1.55Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| N6 | C27 | sing | 1.47Å | 1.46Å | |
| N6 | H45 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C27 | C29 | sing | 1.53Å | 1.52Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | O9 | doub | 1.21Å | 1.33Å | |
| C28 | O10 | sing | 1.34Å | 1.23Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| O10 | H50 | sing | 0.97Å | 0.95Å | |
| C12 | N5 | sing | 1.35Å | 1.34Å | |
| C22 | N6 | sing | 1.35Å | 1.34Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | |
| C7 | N3 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 111.4° | 109.5° |
| N1 | C1 | C3 | 112.0° | 109.5° |
| N1 | C1 | H3 | 107.3° | 109.5° |
| H1 | N1 | H2 | 109.4° | 110.9° |
| C2 | C1 | C3 | 112.2° | 109.5° |
| C2 | C1 | H3 | 107.1° | 109.4° |
| C1 | C2 | O1 | 119.2° | 120.0° |
| C1 | C2 | N2 | 118.6° | 120.0° |
| C3 | C1 | H3 | 106.5° | 109.5° |
| C1 | C3 | C4 | 108.5° | 109.5° |
| C1 | C3 | H4 | 109.7° | 109.5° |
| C1 | C3 | H5 | 109.7° | 109.4° |
| O1 | C2 | N2 | 122.2° | 120.0° |
| C4 | C3 | H4 | 109.7° | 109.4° |
| C4 | C3 | H5 | 109.7° | 109.5° |
| C3 | C4 | C5 | 112.5° | 109.5° |
| C3 | C4 | H6 | 108.7° | 109.5° |
| C3 | C4 | H7 | 108.7° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| C5 | C4 | H6 | 108.7° | 109.4° |
| C5 | C4 | H7 | 108.7° | 109.4° |
| C4 | C5 | O2 | 122.6° | 119.9° |
| C4 | C5 | O3 | 115.8° | 120.0° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| O2 | C5 | O3 | 121.6° | 120.1° |
| C5 | O3 | H8 | 109.5° | 116.9° |
| C6 | N2 | H9 | 121.4° | 120.0° |
| N2 | C6 | C7 | 107.5° | 109.4° |
| N2 | C6 | C8 | 114.2° | 109.5° |
| N2 | C6 | H10 | 108.9° | 109.5° |
| C6 | N2 | C2 | 117.1° | 120.0° |
| H9 | N2 | C2 | 121.5° | 120.0° |
| C7 | C6 | C8 | 109.6° | 109.5° |
| C7 | C6 | H10 | 108.6° | 109.5° |
| C6 | C7 | O4 | 120.1° | 120.0° |
| C6 | C7 | N3 | 116.9° | 119.9° |
| C8 | C6 | H10 | 108.0° | 109.5° |
| C6 | C8 | C9 | 111.9° | 109.4° |
| C6 | C8 | C10 | 110.7° | 109.5° |
| C6 | C8 | H11 | 108.1° | 109.5° |
| O4 | C7 | N3 | 123.0° | 120.0° |
| C9 | C8 | C10 | 109.8° | 109.5° |
| C9 | C8 | H11 | 107.9° | 109.5° |
| C8 | C9 | H12 | 109.5° | 109.4° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C8 | C9 | H14 | 109.4° | 109.5° |
| C10 | C8 | H11 | 108.3° | 109.5° |
| C8 | C10 | H15 | 109.5° | 109.4° |
| C8 | C10 | H16 | 109.4° | 109.5° |
| C8 | C10 | H17 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.4° | 109.4° |
| H12 | C9 | H14 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.4° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H15 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| C11 | N3 | H18 | 121.0° | 120.0° |
| N3 | C11 | C12 | 105.5° | 109.5° |
| N3 | C11 | C13 | 109.9° | 109.5° |
| N3 | C11 | H19 | 110.5° | 109.5° |
| C11 | N3 | C7 | 117.9° | 120.0° |
| H18 | N3 | C7 | 121.0° | 120.0° |
| C12 | C11 | C13 | 112.4° | 109.5° |
| C12 | C11 | H19 | 109.9° | 109.4° |
| C11 | C12 | O5 | 120.7° | 120.0° |
| C11 | C12 | N5 | 116.3° | 120.0° |
| C13 | C11 | H19 | 108.7° | 109.5° |
| C11 | C13 | C14 | 112.0° | 109.5° |
| C11 | C13 | H20 | 108.8° | 109.4° |
| C11 | C13 | H21 | 108.8° | 109.5° |
| O5 | C12 | N5 | 123.0° | 120.0° |
| C14 | C13 | H20 | 108.8° | 109.5° |
| C14 | C13 | H21 | 108.8° | 109.5° |
| C13 | C14 | O6 | 120.1° | 120.0° |
| C13 | C14 | N4 | 117.7° | 120.0° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| O6 | C14 | N4 | 122.2° | 120.0° |
| C14 | N4 | H22 | 120.0° | 120.0° |
| C14 | N4 | H23 | 120.0° | 120.0° |
| H22 | N4 | H23 | 120.0° | 119.9° |
| C15 | N5 | H24 | 121.1° | 120.0° |
| N5 | C15 | C16 | 113.0° | 109.5° |
| N5 | C15 | C23 | 109.5° | 109.5° |
| N5 | C15 | H25 | 108.4° | 109.4° |
| C15 | N5 | C12 | 117.7° | 120.0° |
| H24 | N5 | C12 | 121.2° | 120.0° |
| C16 | C15 | C23 | 111.3° | 109.5° |
| C16 | C15 | H25 | 107.3° | 109.5° |
| C15 | C16 | O7 | 112.0° | 109.5° |
| C15 | C16 | C17 | 112.6° | 109.4° |
| C15 | C16 | H26 | 107.3° | 109.4° |
| C23 | C15 | H25 | 107.2° | 109.5° |
| C15 | C23 | C24 | 108.4° | 109.5° |
| C15 | C23 | H36 | 109.7° | 109.5° |
| C15 | C23 | H37 | 109.7° | 109.5° |
| O7 | C16 | C17 | 108.5° | 109.5° |
| O7 | C16 | H26 | 108.7° | 109.5° |
| C16 | O7 | H27 | 109.5° | 114.0° |
| C17 | C16 | H26 | 107.7° | 109.5° |
| C16 | C17 | C18 | 104.5° | 110.0° |
| C16 | C17 | C21 | 108.8° | 110.0° |
| C16 | C17 | H28 | 112.8° | 110.1° |
| C18 | C17 | C21 | 105.8° | 106.6° |
| C18 | C17 | H28 | 112.1° | 110.0° |
| C17 | C18 | C19 | 106.8° | 106.6° |
| C17 | C18 | C22 | 111.6° | 110.0° |
| C17 | C18 | H29 | 108.3° | 110.0° |
| C21 | C17 | H28 | 112.3° | 110.1° |
| C17 | C21 | C20 | 107.2° | 104.2° |
| C17 | C21 | H34 | 110.0° | 110.5° |
| C17 | C21 | H35 | 110.1° | 110.5° |
| C19 | C18 | C22 | 112.3° | 110.0° |
| C19 | C18 | H29 | 108.8° | 110.0° |
| C18 | C19 | C20 | 105.6° | 104.2° |
| C18 | C19 | H30 | 110.4° | 110.5° |
| C18 | C19 | H31 | 110.4° | 110.5° |
| C22 | C18 | H29 | 109.0° | 110.1° |
| C18 | C22 | O8 | 120.0° | 120.0° |
| C18 | C22 | N6 | 117.2° | 120.0° |
| C20 | C19 | H30 | 110.4° | 110.5° |
| C20 | C19 | H31 | 110.4° | 110.5° |
| C19 | C20 | C21 | 106.9° | 102.7° |
| C19 | C20 | H32 | 110.1° | 110.8° |
| C19 | C20 | H33 | 110.1° | 110.7° |
| H30 | C19 | H31 | 109.5° | 110.5° |
| C21 | C20 | H32 | 110.1° | 110.8° |
| C21 | C20 | H33 | 110.1° | 110.7° |
| C20 | C21 | H34 | 110.0° | 110.5° |
| C20 | C21 | H35 | 110.0° | 110.5° |
| H32 | C20 | H33 | 109.4° | 110.8° |
| H34 | C21 | H35 | 109.5° | 110.5° |
| O8 | C22 | N6 | 122.7° | 120.0° |
| C24 | C23 | H36 | 109.7° | 109.5° |
| C24 | C23 | H37 | 109.7° | 109.4° |
| C23 | C24 | C25 | 109.3° | 109.5° |
| C23 | C24 | C26 | 110.6° | 109.5° |
| C23 | C24 | H38 | 109.2° | 109.5° |
| H36 | C23 | H37 | 109.5° | 109.5° |
| C25 | C24 | C26 | 109.5° | 109.4° |
| C25 | C24 | H38 | 109.1° | 109.5° |
| C24 | C25 | H39 | 109.5° | 109.5° |
| C24 | C25 | H40 | 109.5° | 109.5° |
| C24 | C25 | H41 | 109.5° | 109.4° |
| C26 | C24 | H38 | 109.1° | 109.5° |
| C24 | C26 | H42 | 109.5° | 109.5° |
| C24 | C26 | H43 | 109.5° | 109.5° |
| C24 | C26 | H44 | 109.5° | 109.5° |
| H39 | C25 | H40 | 109.5° | 109.5° |
| H39 | C25 | H41 | 109.5° | 109.5° |
| H40 | C25 | H41 | 109.4° | 109.5° |
| H42 | C26 | H43 | 109.4° | 109.5° |
| H42 | C26 | H44 | 109.5° | 109.5° |
| H43 | C26 | H44 | 109.5° | 109.5° |
| C27 | N6 | H45 | 121.2° | 120.0° |
| N6 | C27 | C28 | 108.6° | 109.4° |
| N6 | C27 | C29 | 110.0° | 109.5° |
| N6 | C27 | H46 | 109.9° | 109.5° |
| C27 | N6 | C22 | 117.6° | 120.0° |
| H45 | N6 | C22 | 121.2° | 120.0° |
| C28 | C27 | C29 | 110.0° | 109.5° |
| C28 | C27 | H46 | 109.3° | 109.5° |
| C27 | C28 | O9 | 116.1° | 120.0° |
| C27 | C28 | O10 | 121.9° | 120.0° |
| C29 | C27 | H46 | 109.1° | 109.5° |
| C27 | C29 | H47 | 109.5° | 109.5° |
| C27 | C29 | H48 | 109.5° | 109.4° |
| C27 | C29 | H49 | 109.5° | 109.5° |
| O9 | C28 | O10 | 122.0° | 120.0° |
| C28 | O10 | H50 | 109.5° | 117.0° |
| H47 | C29 | H48 | 109.5° | 109.4° |
| H47 | C29 | H49 | 109.4° | 109.5° |
| H48 | C29 | H49 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | C2 | C3 | 126.4° | 120.0° |
| N1 | C1 | C2 | H3 | 117.1° | 120.0° |
| N1 | C1 | C3 | H3 | 117.0° | 120.0° |
| N1 | C1 | C2 | O1 | 166.0° | 20.1° |
| N1 | C1 | C3 | C4 | 101.4° | 65.0° |
| N1 | C1 | C3 | H4 | 18.5° | 55.0° |
| N1 | C1 | C3 | H5 | 138.7° | 175.0° |
| N1 | C1 | C2 | N2 | 13.7° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 63.9° |
| H1 | N1 | C1 | C3 | 53.5° | 176.1° |
| H1 | N1 | C1 | H3 | 63.0° | 56.1° |
| H2 | N1 | C1 | C2 | 60.0° | 60.0° |
| H2 | N1 | C1 | C3 | 173.5° | 60.1° |
| H2 | N1 | C1 | H3 | 57.0° | 180.0° |
| C2 | C1 | C3 | H3 | 116.9° | 120.0° |
| C1 | C2 | O1 | N2 | 179.7° | 179.9° |
| C2 | C1 | C3 | C4 | 132.5° | 175.0° |
| C2 | C1 | C3 | H4 | 107.7° | 65.0° |
| C2 | C1 | C3 | H5 | 12.6° | 55.0° |
| C1 | C2 | N2 | C6 | 162.0° | 180.0° |
| C1 | C2 | N2 | H9 | 18.0° | 0.1° |
| C3 | C1 | C2 | O1 | 67.6° | 100.0° |
| C1 | C3 | C4 | H4 | 119.9° | 120.0° |
| C1 | C3 | C4 | H5 | 119.8° | 120.0° |
| C1 | C3 | H4 | H5 | 120.4° | 120.0° |
| C1 | C3 | C4 | C5 | 125.8° | 180.0° |
| C1 | C3 | C4 | H6 | 113.7° | 60.0° |
| C1 | C3 | C4 | H7 | 5.4° | 60.0° |
| C3 | C1 | C2 | N2 | 112.7° | 79.9° |
| H3 | C1 | C2 | O1 | 48.9° | 140.0° |
| H3 | C1 | C3 | C4 | 15.6° | 55.0° |
| H3 | C1 | C3 | H4 | 135.5° | 175.0° |
| H3 | C1 | C3 | H5 | 104.2° | 65.0° |
| H3 | C1 | C2 | N2 | 130.8° | 40.0° |
| O1 | C2 | N2 | C6 | 17.7° | 0.1° |
| O1 | C2 | N2 | H9 | 162.3° | 180.0° |
| C4 | C3 | H4 | H5 | 120.4° | 120.0° |
| C3 | C4 | C5 | H6 | 120.4° | 120.0° |
| C3 | C4 | C5 | H7 | 120.5° | 120.0° |
| C3 | C4 | H6 | H7 | 118.6° | 120.0° |
| C3 | C4 | C5 | O2 | 17.9° | 0.0° |
| C3 | C4 | C5 | O3 | 162.5° | 179.9° |
| H4 | C3 | C4 | C5 | 6.0° | 60.0° |
| H4 | C3 | C4 | H6 | 126.4° | 180.0° |
| H4 | C3 | C4 | H7 | 114.5° | 60.0° |
| H5 | C3 | C4 | C5 | 114.3° | 60.0° |
| H5 | C3 | C4 | H6 | 6.1° | 60.0° |
| H5 | C3 | C4 | H7 | 125.2° | 180.0° |
| C5 | C4 | H6 | H7 | 118.6° | 119.9° |
| C4 | C5 | O2 | O3 | 179.6° | 179.9° |
| C4 | C5 | O3 | H8 | 179.6° | 180.0° |
| H6 | C4 | C5 | O2 | 102.6° | 120.0° |
| H6 | C4 | C5 | O3 | 77.0° | 59.9° |
| H7 | C4 | C5 | O2 | 138.4° | 120.0° |
| H7 | C4 | C5 | O3 | 42.0° | 60.0° |
| O2 | C5 | O3 | H8 | 0.0° | 0.1° |
| C6 | N2 | H9 | C2 | 180.0° | 179.9° |
| N2 | C6 | C7 | C8 | 124.6° | 120.0° |
| N2 | C6 | C7 | H10 | 117.7° | 120.0° |
| N2 | C6 | C8 | H10 | 121.3° | 120.0° |
| N2 | C6 | C7 | O4 | 31.3° | 16.2° |
| N2 | C6 | C8 | C9 | 69.2° | 64.2° |
| N2 | C6 | C8 | C10 | 53.6° | 55.8° |
| N2 | C6 | C8 | H11 | 172.1° | 175.9° |
| N2 | C6 | C7 | N3 | 148.3° | 163.8° |
| H9 | N2 | C6 | C7 | 54.2° | 25.1° |
| H9 | N2 | C6 | C8 | 67.6° | 94.9° |
| H9 | N2 | C6 | H10 | 171.6° | 145.1° |
| C7 | C6 | C8 | H10 | 118.1° | 120.0° |
| C6 | C7 | O4 | N3 | 179.5° | 180.0° |
| C7 | C6 | C8 | C9 | 170.1° | 175.9° |
| C7 | C6 | C8 | C10 | 67.1° | 64.1° |
| C7 | C6 | C8 | H11 | 51.4° | 55.9° |
| C6 | C7 | N3 | C11 | 176.0° | 176.8° |
| C6 | C7 | N3 | H18 | 4.0° | 3.2° |
| C7 | C6 | N2 | C2 | 125.8° | 155.0° |
| C8 | C6 | C7 | O4 | 93.3° | 103.8° |
| C6 | C8 | C9 | C10 | 123.4° | 120.0° |
| C6 | C8 | C9 | H11 | 118.8° | 120.0° |
| C6 | C8 | C10 | H11 | 118.4° | 120.0° |
| C6 | C8 | C9 | H12 | 180.0° | 64.6° |
| C6 | C8 | C9 | H13 | 60.0° | 175.5° |
| C6 | C8 | C9 | H14 | 60.0° | 55.4° |
| C6 | C8 | C10 | H15 | 180.0° | 60.0° |
| C6 | C8 | C10 | H16 | 60.0° | 180.0° |
| C6 | C8 | C10 | H17 | 60.0° | 60.0° |
| C8 | C6 | N2 | C2 | 112.4° | 85.0° |
| C8 | C6 | C7 | N3 | 87.1° | 76.2° |
| H10 | C6 | C7 | O4 | 149.0° | 136.2° |
| H10 | C6 | C8 | C9 | 52.0° | 55.9° |
| H10 | C6 | C8 | C10 | 174.9° | 175.8° |
| H10 | C6 | C8 | H11 | 66.7° | 64.1° |
| H10 | C6 | N2 | C2 | 8.4° | 35.1° |
| H10 | C6 | C7 | N3 | 30.6° | 43.8° |
| O4 | C7 | N3 | C11 | 4.4° | 3.2° |
| O4 | C7 | N3 | H18 | 175.6° | 176.8° |
| C9 | C8 | C10 | H11 | 117.6° | 120.0° |
| C8 | C9 | H12 | H13 | 120.0° | 120.0° |
| C8 | C9 | H12 | H14 | 120.0° | 120.0° |
| C8 | C9 | H13 | H14 | 120.0° | 120.0° |
| C9 | C8 | C10 | H15 | 55.9° | 180.0° |
| C9 | C8 | C10 | H16 | 64.1° | 60.0° |
| C9 | C8 | C10 | H17 | 176.0° | 60.0° |
| C10 | C8 | C9 | H12 | 56.6° | 55.4° |
| C10 | C8 | C9 | H13 | 176.6° | 64.5° |
| C10 | C8 | C9 | H14 | 63.4° | 175.5° |
| C8 | C10 | H15 | H16 | 120.0° | 120.0° |
| C8 | C10 | H15 | H17 | 120.0° | 120.0° |
| C8 | C10 | H16 | H17 | 120.0° | 120.0° |
| H11 | C8 | C9 | H12 | 61.2° | 175.4° |
| H11 | C8 | C9 | H13 | 58.8° | 55.5° |
| H11 | C8 | C9 | H14 | 178.8° | 64.5° |
| H11 | C8 | C10 | H15 | 61.6° | 60.0° |
| H11 | C8 | C10 | H16 | 178.4° | 60.0° |
| H11 | C8 | C10 | H17 | 58.4° | 180.0° |
| H12 | C9 | H13 | H14 | 120.0° | 120.0° |
| H15 | C10 | H16 | H17 | 120.0° | 120.0° |
| C11 | N3 | H18 | C7 | 180.0° | 180.0° |
| N3 | C11 | C12 | C13 | 119.7° | 120.0° |
| N3 | C11 | C12 | H19 | 119.1° | 120.0° |
| N3 | C11 | C13 | H19 | 121.0° | 120.0° |
| N3 | C11 | C12 | O5 | 102.9° | 0.0° |
| N3 | C11 | C13 | C14 | 77.2° | 64.3° |
| N3 | C11 | C13 | H20 | 43.1° | 55.7° |
| N3 | C11 | C13 | H21 | 162.4° | 175.6° |
| N3 | C11 | C12 | N5 | 77.0° | 180.0° |
| H18 | N3 | C11 | C12 | 34.3° | 43.0° |
| H18 | N3 | C11 | C13 | 87.1° | 77.0° |
| H18 | N3 | C11 | H19 | 153.0° | 162.9° |
| C12 | C11 | C13 | H19 | 121.9° | 120.0° |
| C11 | C12 | O5 | N5 | 179.9° | 180.0° |
| C12 | C11 | C13 | C14 | 165.7° | 175.7° |
| C12 | C11 | C13 | H20 | 74.0° | 64.4° |
| C12 | C11 | C13 | H21 | 45.3° | 55.6° |
| C11 | C12 | N5 | C15 | 171.6° | 180.0° |
| C11 | C12 | N5 | H24 | 8.4° | 0.1° |
| C12 | C11 | N3 | C7 | 145.7° | 137.1° |
| C13 | C11 | C12 | O5 | 16.8° | 120.1° |
| C11 | C13 | C14 | H20 | 120.4° | 119.9° |
| C11 | C13 | C14 | H21 | 120.4° | 120.1° |
| C11 | C13 | H20 | H21 | 118.8° | 120.0° |
| C11 | C13 | C14 | O6 | 73.6° | 5.7° |
| C11 | C13 | C14 | N4 | 106.0° | 174.3° |
| C13 | C11 | C12 | N5 | 163.3° | 60.0° |
| C13 | C11 | N3 | C7 | 92.9° | 102.9° |
| H19 | C11 | C12 | O5 | 138.1° | 120.0° |
| H19 | C11 | C13 | C14 | 43.7° | 55.7° |
| H19 | C11 | C13 | H20 | 164.1° | 175.7° |
| H19 | C11 | C13 | H21 | 76.6° | 64.3° |
| H19 | C11 | C12 | N5 | 42.0° | 60.0° |
| H19 | C11 | N3 | C7 | 27.0° | 17.1° |
| O5 | C12 | N5 | C15 | 8.3° | 0.1° |
| O5 | C12 | N5 | H24 | 171.7° | 180.0° |
| C14 | C13 | H20 | H21 | 118.8° | 120.1° |
| C13 | C14 | O6 | N4 | 179.5° | 179.9° |
| C13 | C14 | N4 | H22 | 179.5° | 0.0° |
| C13 | C14 | N4 | H23 | 0.5° | 180.0° |
| H20 | C13 | C14 | O6 | 166.1° | 125.7° |
| H20 | C13 | C14 | N4 | 14.4° | 54.4° |
| H21 | C13 | C14 | O6 | 46.8° | 114.3° |
| H21 | C13 | C14 | N4 | 133.7° | 65.6° |
| O6 | C14 | N4 | H22 | 0.0° | 180.0° |
| O6 | C14 | N4 | H23 | 180.0° | 0.0° |
| C14 | N4 | H22 | H23 | 180.0° | 180.0° |
| C15 | N5 | H24 | C12 | 180.0° | 179.9° |
| N5 | C15 | C16 | C23 | 123.6° | 120.0° |
| N5 | C15 | C16 | H25 | 119.4° | 120.0° |
| N5 | C15 | C23 | H25 | 117.4° | 120.0° |
| N5 | C15 | C16 | O7 | 61.3° | 52.0° |
| N5 | C15 | C16 | C17 | 61.3° | 172.0° |
| N5 | C15 | C16 | H26 | 179.5° | 68.0° |
| N5 | C15 | C23 | C24 | 62.7° | 65.0° |
| N5 | C15 | C23 | H36 | 57.1° | 55.0° |
| N5 | C15 | C23 | H37 | 177.5° | 175.1° |
| H24 | N5 | C15 | C16 | 81.0° | 46.9° |
| H24 | N5 | C15 | C23 | 43.7° | 73.1° |
| H24 | N5 | C15 | H25 | 160.3° | 166.9° |
| C16 | C15 | C23 | H25 | 117.0° | 120.0° |
| C15 | C16 | O7 | C17 | 124.9° | 120.0° |
| C15 | C16 | O7 | H26 | 118.3° | 120.0° |
| C15 | C16 | C17 | H26 | 118.0° | 119.9° |
| C15 | C16 | O7 | H27 | 180.0° | 60.0° |
| C15 | C16 | C17 | C18 | 168.1° | 178.3° |
| C15 | C16 | C17 | C21 | 79.3° | 61.2° |
| C15 | C16 | C17 | H28 | 46.1° | 60.3° |
| C16 | C15 | C23 | C24 | 171.7° | 175.0° |
| C16 | C15 | C23 | H36 | 68.5° | 65.0° |
| C16 | C15 | C23 | H37 | 51.8° | 55.1° |
| C16 | C15 | N5 | C12 | 99.0° | 133.0° |
| C23 | C15 | C16 | O7 | 62.3° | 172.0° |
| C23 | C15 | C16 | C17 | 175.1° | 67.9° |
| C23 | C15 | C16 | H26 | 56.8° | 52.0° |
| C15 | C23 | C24 | H36 | 119.8° | 120.0° |
| C15 | C23 | C24 | H37 | 119.8° | 120.0° |
| C15 | C23 | H36 | H37 | 120.5° | 120.0° |
| C15 | C23 | C24 | C25 | 72.9° | 175.0° |
| C15 | C23 | C24 | C26 | 166.5° | 65.0° |
| C15 | C23 | C24 | H38 | 46.4° | 55.0° |
| C23 | C15 | N5 | C12 | 136.3° | 107.0° |
| H25 | C15 | C16 | O7 | 179.3° | 68.0° |
| H25 | C15 | C16 | C17 | 58.1° | 52.1° |
| H25 | C15 | C16 | H26 | 60.1° | 172.0° |
| H25 | C15 | C23 | C24 | 54.7° | 55.0° |
| H25 | C15 | C23 | H36 | 174.5° | 175.0° |
| H25 | C15 | C23 | H37 | 65.2° | 64.9° |
| H25 | C15 | N5 | C12 | 19.7° | 13.0° |
| O7 | C16 | C17 | H26 | 117.5° | 120.1° |
| O7 | C16 | C17 | C18 | 67.4° | 58.3° |
| O7 | C16 | C17 | C21 | 45.3° | 58.8° |
| O7 | C16 | C17 | H28 | 170.6° | 179.7° |
| C17 | C16 | O7 | H27 | 55.1° | 59.9° |
| C16 | C17 | C18 | C21 | 114.8° | 119.2° |
| C16 | C17 | C18 | H28 | 122.5° | 121.4° |
| C16 | C17 | C21 | H28 | 125.7° | 121.5° |
| C16 | C17 | C18 | C19 | 136.4° | 119.3° |
| C16 | C17 | C18 | C22 | 100.6° | 121.5° |
| C16 | C17 | C18 | H29 | 19.4° | 0.0° |
| C16 | C17 | C21 | C20 | 118.1° | 142.9° |
| C16 | C17 | C21 | H34 | 1.6° | 24.2° |
| C16 | C17 | C21 | H35 | 122.3° | 98.5° |
| H26 | C16 | O7 | H27 | 61.7° | 180.0° |
| H26 | C16 | C17 | C18 | 50.1° | 61.7° |
| H26 | C16 | C17 | C21 | 162.7° | 178.9° |
| H26 | C16 | C17 | H28 | 71.9° | 59.6° |
| C18 | C17 | C21 | H28 | 122.6° | 119.3° |
| C17 | C18 | C19 | C22 | 122.6° | 119.2° |
| C17 | C18 | C19 | H29 | 116.7° | 119.3° |
| C17 | C18 | C22 | H29 | 119.5° | 121.4° |
| C17 | C18 | C19 | C20 | 28.5° | 23.6° |
| C17 | C18 | C19 | H30 | 90.9° | 142.3° |
| C17 | C18 | C19 | H31 | 147.9° | 95.1° |
| C18 | C17 | C21 | C20 | 6.3° | 23.7° |
| C18 | C17 | C21 | H34 | 113.3° | 95.0° |
| C18 | C17 | C21 | H35 | 126.0° | 142.3° |
| C17 | C18 | C22 | O8 | 37.0° | 0.1° |
| C17 | C18 | C22 | N6 | 142.8° | 180.0° |
| C21 | C17 | C18 | C19 | 21.6° | 0.1° |
| C21 | C17 | C18 | C22 | 144.6° | 119.3° |
| C21 | C17 | C18 | H29 | 95.4° | 119.2° |
| C17 | C21 | C20 | C19 | 11.0° | 38.0° |
| C17 | C21 | C20 | H34 | 119.6° | 118.7° |
| C17 | C21 | C20 | H35 | 119.7° | 118.7° |
| C17 | C21 | C20 | H32 | 130.6° | 80.4° |
| C17 | C21 | C20 | H33 | 108.6° | 156.3° |
| C17 | C21 | H34 | H35 | 121.1° | 122.7° |
| H28 | C17 | C18 | C19 | 101.1° | 119.3° |
| H28 | C17 | C18 | C22 | 21.9° | 0.1° |
| H28 | C17 | C18 | H29 | 141.9° | 121.4° |
| H28 | C17 | C21 | C20 | 116.3° | 95.6° |
| H28 | C17 | C21 | H34 | 124.1° | 145.7° |
| H28 | C17 | C21 | H35 | 3.4° | 23.0° |
| C19 | C18 | C22 | H29 | 120.6° | 121.4° |
| C18 | C19 | C20 | H30 | 119.4° | 118.7° |
| C18 | C19 | C20 | H31 | 119.4° | 118.6° |
| C18 | C19 | H30 | H31 | 121.8° | 122.6° |
| C18 | C19 | C20 | C21 | 24.4° | 37.9° |
| C18 | C19 | C20 | H32 | 144.1° | 80.4° |
| C18 | C19 | C20 | H33 | 95.2° | 156.2° |
| C19 | C18 | C22 | O8 | 82.8° | 117.2° |
| C19 | C18 | C22 | N6 | 97.4° | 62.9° |
| C22 | C18 | C19 | C20 | 151.1° | 95.7° |
| C22 | C18 | C19 | H30 | 31.7° | 23.0° |
| C22 | C18 | C19 | H31 | 89.5° | 145.7° |
| C18 | C22 | O8 | N6 | 179.8° | 180.0° |
| C18 | C22 | N6 | C27 | 176.6° | 180.0° |
| C18 | C22 | N6 | H45 | 3.4° | 0.0° |
| H29 | C18 | C19 | C20 | 88.2° | 142.8° |
| H29 | C18 | C19 | H30 | 152.5° | 98.4° |
| H29 | C18 | C19 | H31 | 31.2° | 24.2° |
| H29 | C18 | C22 | O8 | 156.5° | 121.4° |
| H29 | C18 | C22 | N6 | 23.3° | 58.6° |
| C20 | C19 | H30 | H31 | 121.8° | 122.6° |
| C19 | C20 | C21 | H32 | 119.6° | 118.3° |
| C19 | C20 | C21 | H33 | 119.6° | 118.3° |
| C19 | C20 | H32 | H33 | 121.1° | 123.3° |
| C19 | C20 | C21 | H34 | 130.7° | 80.8° |
| C19 | C20 | C21 | H35 | 108.6° | 156.7° |
| H30 | C19 | C20 | C21 | 94.9° | 156.6° |
| H30 | C19 | C20 | H32 | 24.7° | 38.3° |
| H30 | C19 | C20 | H33 | 145.4° | 85.1° |
| H31 | C19 | C20 | C21 | 143.8° | 80.7° |
| H31 | C19 | C20 | H32 | 96.5° | 161.0° |
| H31 | C19 | C20 | H33 | 24.2° | 37.6° |
| C21 | C20 | H32 | H33 | 121.2° | 123.3° |
| C20 | C21 | H34 | H35 | 121.0° | 122.5° |
| H32 | C20 | C21 | H34 | 109.7° | 160.9° |
| H32 | C20 | C21 | H35 | 11.0° | 38.3° |
| H33 | C20 | C21 | H34 | 11.1° | 37.5° |
| H33 | C20 | C21 | H35 | 131.8° | 85.0° |
| O8 | C22 | N6 | C27 | 3.6° | 0.0° |
| O8 | C22 | N6 | H45 | 176.4° | 179.9° |
| C24 | C23 | H36 | H37 | 120.5° | 120.0° |
| C23 | C24 | C25 | C26 | 121.3° | 120.0° |
| C23 | C24 | C25 | H38 | 119.4° | 120.1° |
| C23 | C24 | C26 | H38 | 120.1° | 120.0° |
| C23 | C24 | C25 | H39 | 180.0° | 59.9° |
| C23 | C24 | C25 | H40 | 60.0° | 180.0° |
| C23 | C24 | C25 | H41 | 60.0° | 60.0° |
| C23 | C24 | C26 | H42 | 180.0° | 60.0° |
| C23 | C24 | C26 | H43 | 60.0° | 180.0° |
| C23 | C24 | C26 | H44 | 60.0° | 60.0° |
| H36 | C23 | C24 | C25 | 167.2° | 55.0° |
| H36 | C23 | C24 | C26 | 46.6° | 175.0° |
| H36 | C23 | C24 | H38 | 73.4° | 65.0° |
| H37 | C23 | C24 | C25 | 46.9° | 65.0° |
| H37 | C23 | C24 | C26 | 73.7° | 55.0° |
| H37 | C23 | C24 | H38 | 166.3° | 175.0° |
| C25 | C24 | C26 | H38 | 119.3° | 120.0° |
| C24 | C25 | H39 | H40 | 120.0° | 120.1° |
| C24 | C25 | H39 | H41 | 120.0° | 119.9° |
| C24 | C25 | H40 | H41 | 120.0° | 120.0° |
| C25 | C24 | C26 | H42 | 59.5° | 180.0° |
| C25 | C24 | C26 | H43 | 179.4° | 60.0° |
| C25 | C24 | C26 | H44 | 60.5° | 60.0° |
| C26 | C24 | C25 | H39 | 58.7° | 60.0° |
| C26 | C24 | C25 | H40 | 61.3° | 60.0° |
| C26 | C24 | C25 | H41 | 178.7° | 180.0° |
| C24 | C26 | H42 | H43 | 120.0° | 120.0° |
| C24 | C26 | H42 | H44 | 120.0° | 120.0° |
| C24 | C26 | H43 | H44 | 120.0° | 120.0° |
| H38 | C24 | C25 | H39 | 60.6° | NaN° |
| H38 | C24 | C25 | H40 | 179.4° | 59.9° |
| H38 | C24 | C25 | H41 | 59.4° | 60.0° |
| H38 | C24 | C26 | H42 | 59.9° | 60.0° |
| H38 | C24 | C26 | H43 | 60.1° | 60.0° |
| H38 | C24 | C26 | H44 | 179.9° | 180.0° |
| H39 | C25 | H40 | H41 | 120.0° | 120.0° |
| H42 | C26 | H43 | H44 | 120.0° | 120.0° |
| C27 | N6 | H45 | C22 | 180.0° | 179.9° |
| N6 | C27 | C28 | C29 | 120.4° | 120.0° |
| N6 | C27 | C28 | H46 | 119.9° | 120.0° |
| N6 | C27 | C29 | H46 | 120.6° | 120.0° |
| N6 | C27 | C28 | O9 | 161.7° | 0.0° |
| N6 | C27 | C28 | O10 | 17.6° | 180.0° |
| N6 | C27 | C29 | H47 | 180.0° | 60.0° |
| N6 | C27 | C29 | H48 | 60.0° | 179.9° |
| N6 | C27 | C29 | H49 | 60.0° | 60.0° |
| H45 | N6 | C27 | C28 | 105.7° | 25.1° |
| H45 | N6 | C27 | C29 | 14.7° | 94.9° |
| H45 | N6 | C27 | H46 | 134.8° | 145.0° |
| C28 | C27 | C29 | H46 | 119.9° | 120.0° |
| C27 | C28 | O9 | O10 | 179.3° | 180.0° |
| C28 | C27 | C29 | H47 | 60.4° | 59.9° |
| C28 | C27 | C29 | H48 | 179.6° | 60.0° |
| C28 | C27 | C29 | H49 | 59.5° | 180.0° |
| C27 | C28 | O10 | H50 | 179.3° | 180.0° |
| C28 | C27 | N6 | C22 | 74.3° | 155.0° |
| C29 | C27 | C28 | O9 | 41.3° | 120.0° |
| C29 | C27 | C28 | O10 | 138.0° | 60.0° |
| C27 | C29 | H47 | H48 | 120.0° | 119.9° |
| C27 | C29 | H47 | H49 | 120.0° | 120.0° |
| C27 | C29 | H48 | H49 | 120.0° | 120.0° |
| C29 | C27 | N6 | C22 | 165.3° | 85.0° |
| H46 | C27 | C28 | O9 | 78.4° | 120.0° |
| H46 | C27 | C28 | O10 | 102.3° | 60.0° |
| H46 | C27 | C29 | H47 | 59.4° | 179.9° |
| H46 | C27 | C29 | H48 | 60.6° | 60.0° |
| H46 | C27 | C29 | H49 | 179.4° | 60.0° |
| H46 | C27 | N6 | C22 | 45.2° | 35.1° |
| O9 | C28 | O10 | H50 | 0.0° | 0.0° |
| H47 | C29 | H48 | H49 | 120.0° | 120.1° |
