PRD_000904
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.56Å | |
| C17 | C23 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | O6 | sing | 1.43Å | 1.44Å | |
| C16 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C11 | N3 | sing | 1.46Å | 1.45Å | |
| N3 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | O2 | doub | 1.21Å | 1.23Å | |
| C10 | C6 | sing | 1.51Å | 1.51Å | |
| C24 | N5 | sing | 1.46Å | 1.46Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| N5 | C9 | sing | 1.35Å | 1.34Å | |
| N5 | C25 | sing | 1.46Å | 1.46Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | O7 | doub | 1.21Å | 1.22Å | |
| N2 | C5 | sing | 1.35Å | 1.34Å | |
| C26 | C3 | sing | 1.53Å | 1.52Å | |
| O3 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C27 | sing | 1.51Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C30 | C31 | sing | 1.53Å | 1.51Å | |
| C25 | H1 | sing | 1.09Å | 1.10Å | |
| C25 | H2 | sing | 1.09Å | 1.10Å | |
| C25 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.09Å | 1.10Å | |
| C29 | H27 | sing | 1.09Å | 1.10Å | |
| C30 | H28 | sing | 1.09Å | 1.10Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| N3 | H33 | sing | 0.97Å | 1.00Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H39 | sing | 1.09Å | 1.10Å | |
| C15 | H40 | sing | 1.09Å | 1.10Å | |
| C14 | H41 | sing | 1.09Å | 1.10Å | |
| C14 | H42 | sing | 1.09Å | 1.10Å | |
| C14 | H43 | sing | 1.09Å | 1.10Å | |
| C16 | H44 | sing | 1.09Å | 1.10Å | |
| O6 | H45 | sing | 0.97Å | 0.95Å | |
| C17 | H46 | sing | 1.09Å | 1.10Å | |
| C23 | H47 | sing | 1.09Å | 1.10Å | |
| C23 | H48 | sing | 1.09Å | 1.10Å | |
| C23 | H49 | sing | 1.09Å | 1.10Å | |
| C18 | H50 | sing | 1.09Å | 1.10Å | |
| C18 | H51 | sing | 1.09Å | 1.10Å | |
| C18 | H52 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C23 | 111.1° | 109.5° |
| C16 | C17 | C18 | 110.7° | 109.5° |
| C17 | C16 | O6 | 108.9° | 109.4° |
| C17 | C16 | C11 | 117.6° | 109.5° |
| C17 | C16 | H44 | 106.9° | 109.4° |
| C16 | C17 | H46 | 109.6° | 109.4° |
| C23 | C17 | C18 | 105.4° | 109.5° |
| C23 | C17 | H46 | 110.1° | 109.5° |
| C17 | C23 | H47 | 109.5° | 109.5° |
| C17 | C23 | H48 | 109.5° | 109.5° |
| C17 | C23 | H49 | 109.5° | 109.5° |
| C18 | C17 | H46 | 110.0° | 109.5° |
| C17 | C18 | H50 | 109.5° | 109.5° |
| C17 | C18 | H51 | 109.5° | 109.5° |
| C17 | C18 | H52 | 109.5° | 109.5° |
| O6 | C16 | C11 | 107.8° | 109.5° |
| O6 | C16 | H44 | 108.3° | 109.5° |
| C16 | O6 | H45 | 109.5° | 114.0° |
| C16 | C11 | C12 | 110.5° | 109.4° |
| C16 | C11 | N3 | 116.5° | 109.5° |
| C16 | C11 | H34 | 108.4° | 109.4° |
| C11 | C16 | H44 | 107.0° | 109.5° |
| C13 | C12 | C11 | 118.4° | 109.5° |
| C12 | C13 | C14 | 110.2° | 109.5° |
| C12 | C13 | C15 | 115.0° | 109.4° |
| C13 | C12 | H35 | 107.2° | 109.5° |
| C13 | C12 | H36 | 107.2° | 109.5° |
| C12 | C13 | H37 | 107.5° | 109.4° |
| C12 | C11 | N3 | 102.9° | 109.5° |
| C12 | C11 | H34 | 108.5° | 109.5° |
| C11 | C12 | H35 | 107.2° | 109.5° |
| C11 | C12 | H36 | 107.2° | 109.5° |
| C14 | C13 | C15 | 108.7° | 109.5° |
| C14 | C13 | H37 | 107.6° | 109.5° |
| C13 | C14 | H41 | 109.5° | 109.5° |
| C13 | C14 | H42 | 109.5° | 109.4° |
| C13 | C14 | H43 | 109.5° | 109.5° |
| C15 | C13 | H37 | 107.6° | 109.5° |
| C13 | C15 | H38 | 109.5° | 109.5° |
| C13 | C15 | H39 | 109.5° | 109.4° |
| C13 | C15 | H40 | 109.5° | 109.5° |
| C11 | N3 | C10 | 124.3° | 120.0° |
| C11 | N3 | H33 | 117.8° | 120.0° |
| N3 | C11 | H34 | 109.6° | 109.5° |
| N3 | C10 | O2 | 123.6° | 120.0° |
| N3 | C10 | C6 | 116.2° | 120.0° |
| C10 | N3 | H33 | 117.9° | 120.0° |
| O2 | C10 | C6 | 120.3° | 120.0° |
| C10 | C6 | C7 | 112.9° | 109.5° |
| C10 | C6 | N2 | 113.6° | 109.5° |
| C10 | C6 | H11 | 105.9° | 109.5° |
| C24 | N5 | C9 | 122.6° | 120.0° |
| C24 | N5 | C25 | 114.9° | 120.1° |
| N5 | C24 | H4 | 109.5° | 109.5° |
| N5 | C24 | H5 | 109.4° | 109.4° |
| N5 | C24 | H6 | 109.5° | 109.5° |
| C6 | C7 | C8 | 109.5° | 109.5° |
| C7 | C6 | N2 | 111.6° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| C6 | C7 | H10 | 109.5° | 109.4° |
| C7 | C6 | H11 | 105.8° | 109.5° |
| C7 | C8 | C9 | 111.7° | 109.4° |
| C7 | C8 | H7 | 108.9° | 109.5° |
| C7 | C8 | H8 | 108.9° | 109.4° |
| C8 | C7 | H9 | 109.5° | 109.5° |
| C8 | C7 | H10 | 109.5° | 109.5° |
| C6 | N2 | C5 | 122.5° | 120.0° |
| N2 | C6 | H11 | 106.4° | 109.4° |
| C6 | N2 | H12 | 118.7° | 120.0° |
| C9 | N5 | C25 | 122.4° | 119.9° |
| N5 | C9 | C8 | 117.7° | 120.0° |
| N5 | C9 | O7 | 122.6° | 120.0° |
| N5 | C25 | H1 | 109.5° | 109.5° |
| N5 | C25 | H2 | 109.5° | 109.4° |
| N5 | C25 | H3 | 109.5° | 109.5° |
| C8 | C9 | O7 | 119.7° | 120.0° |
| C9 | C8 | H7 | 108.9° | 109.5° |
| C9 | C8 | H8 | 108.9° | 109.5° |
| N2 | C5 | O3 | 122.9° | 120.0° |
| N2 | C5 | C2 | 117.9° | 120.0° |
| C5 | N2 | H12 | 118.7° | 120.1° |
| C26 | C3 | C2 | 115.4° | 109.5° |
| C26 | C3 | C4 | 110.0° | 109.5° |
| C26 | C3 | H14 | 106.8° | 109.5° |
| C3 | C26 | H15 | 109.5° | 109.4° |
| C3 | C26 | H16 | 109.5° | 109.5° |
| C3 | C26 | H17 | 109.5° | 109.4° |
| O3 | C5 | C2 | 119.2° | 120.0° |
| C5 | C2 | C3 | 115.5° | 109.5° |
| C5 | C2 | N1 | 108.8° | 109.5° |
| C5 | C2 | H13 | 108.2° | 109.4° |
| C2 | C3 | C4 | 110.6° | 109.5° |
| C3 | C2 | N1 | 107.3° | 109.5° |
| C3 | C2 | H13 | 107.9° | 109.5° |
| C2 | C3 | H14 | 106.7° | 109.4° |
| C4 | C3 | H14 | 106.8° | 109.5° |
| C3 | C4 | H18 | 109.5° | 109.5° |
| C3 | C4 | H19 | 109.5° | 109.5° |
| C3 | C4 | H20 | 109.5° | 109.5° |
| C2 | N1 | C1 | 124.8° | 120.0° |
| N1 | C2 | H13 | 109.0° | 109.5° |
| C2 | N1 | H21 | 117.6° | 120.0° |
| N1 | C1 | O1 | 123.8° | 120.0° |
| N1 | C1 | C27 | 115.2° | 120.0° |
| C1 | N1 | H21 | 117.6° | 120.0° |
| O1 | C1 | C27 | 121.0° | 120.0° |
| C1 | C27 | C28 | 111.9° | 109.5° |
| C1 | C27 | H22 | 108.9° | 109.5° |
| C1 | C27 | H23 | 108.8° | 109.5° |
| C27 | C28 | C29 | 110.8° | 109.5° |
| C28 | C27 | H22 | 108.8° | 109.5° |
| C28 | C27 | H23 | 108.8° | 109.4° |
| C27 | C28 | H24 | 109.2° | 109.5° |
| C27 | C28 | H25 | 109.1° | 109.4° |
| C28 | C29 | C30 | 111.3° | 109.4° |
| C29 | C28 | H24 | 109.1° | 109.5° |
| C29 | C28 | H25 | 109.1° | 109.5° |
| C28 | C29 | H26 | 109.0° | 109.5° |
| C28 | C29 | H27 | 109.0° | 109.5° |
| C29 | C30 | C31 | 111.0° | 109.4° |
| C30 | C29 | H26 | 109.0° | 109.5° |
| C30 | C29 | H27 | 109.0° | 109.5° |
| C29 | C30 | H28 | 109.1° | 109.5° |
| C29 | C30 | H29 | 109.1° | 109.5° |
| C31 | C30 | H28 | 109.1° | 109.5° |
| C31 | C30 | H29 | 109.1° | 109.5° |
| C30 | C31 | H30 | 109.5° | 109.4° |
| C30 | C31 | H31 | 109.5° | 109.5° |
| C30 | C31 | H32 | 109.5° | 109.5° |
| H1 | C25 | H2 | 109.4° | 109.4° |
| H1 | C25 | H3 | 109.5° | 109.5° |
| H2 | C25 | H3 | 109.4° | 109.5° |
| H4 | C24 | H5 | 109.5° | 109.5° |
| H4 | C24 | H6 | 109.4° | 109.5° |
| H5 | C24 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H15 | C26 | H16 | 109.4° | 109.5° |
| H15 | C26 | H17 | 109.5° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.5° |
| H18 | C4 | H19 | 109.4° | 109.5° |
| H18 | C4 | H20 | 109.5° | 109.4° |
| H19 | C4 | H20 | 109.5° | 109.5° |
| H22 | C27 | H23 | 109.5° | 109.5° |
| H24 | C28 | H25 | 109.5° | 109.5° |
| H26 | C29 | H27 | 109.5° | 109.5° |
| H28 | C30 | H29 | 109.5° | 109.4° |
| H30 | C31 | H31 | 109.4° | 109.5° |
| H30 | C31 | H32 | 109.5° | 109.4° |
| H31 | C31 | H32 | 109.5° | 109.5° |
| H35 | C12 | H36 | 109.5° | 109.4° |
| H38 | C15 | H39 | 109.5° | 109.5° |
| H38 | C15 | H40 | 109.5° | 109.4° |
| H39 | C15 | H40 | 109.4° | 109.5° |
| H41 | C14 | H42 | 109.5° | 109.5° |
| H41 | C14 | H43 | 109.5° | 109.5° |
| H42 | C14 | H43 | 109.4° | 109.4° |
| H47 | C23 | H48 | 109.5° | 109.5° |
| H47 | C23 | H49 | 109.4° | 109.5° |
| H48 | C23 | H49 | 109.4° | 109.4° |
| H50 | C18 | H51 | 109.5° | 109.4° |
| H50 | C18 | H52 | 109.5° | 109.4° |
| H51 | C18 | H52 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C23 | C18 | 119.9° | 120.1° |
| C16 | C17 | C23 | H46 | 121.6° | 120.0° |
| C16 | C17 | C18 | H46 | 121.2° | 120.0° |
| C17 | C16 | O6 | C11 | 128.7° | 120.0° |
| C17 | C16 | O6 | H44 | 115.9° | 119.9° |
| C17 | C16 | C11 | H44 | 120.2° | 120.0° |
| C17 | C16 | C11 | C12 | 164.5° | 180.0° |
| C17 | C16 | C11 | N3 | 78.5° | 60.0° |
| C17 | C16 | C11 | H34 | 45.7° | 60.0° |
| C17 | C16 | O6 | H45 | 180.0° | 60.0° |
| C16 | C17 | C23 | H47 | 180.0° | 59.9° |
| C16 | C17 | C23 | H48 | 60.0° | 60.0° |
| C16 | C17 | C23 | H49 | 60.0° | 180.0° |
| C16 | C17 | C18 | H50 | 180.0° | 60.0° |
| C16 | C17 | C18 | H51 | 60.0° | 180.0° |
| C16 | C17 | C18 | H52 | 60.0° | 60.0° |
| C23 | C17 | C18 | H46 | 118.6° | 120.0° |
| C23 | C17 | C16 | O6 | 148.3° | 180.0° |
| C23 | C17 | C16 | C11 | 25.3° | 60.0° |
| C23 | C17 | C16 | H44 | 95.0° | 60.1° |
| C17 | C23 | H47 | H48 | 120.0° | 120.0° |
| C17 | C23 | H47 | H49 | 120.0° | 120.0° |
| C17 | C23 | H48 | H49 | 120.0° | 120.0° |
| C23 | C17 | C18 | H50 | 59.8° | 180.0° |
| C23 | C17 | C18 | H51 | 179.9° | 60.0° |
| C23 | C17 | C18 | H52 | 60.2° | 60.1° |
| C18 | C17 | C16 | O6 | 31.6° | 60.0° |
| C18 | C17 | C16 | C11 | 91.4° | 180.0° |
| C18 | C17 | C16 | H44 | 148.3° | 60.0° |
| C18 | C17 | C23 | H47 | 60.1° | 180.0° |
| C18 | C17 | C23 | H48 | 59.9° | 60.0° |
| C18 | C17 | C23 | H49 | 179.9° | 59.9° |
| C17 | C18 | H50 | H51 | 120.0° | 120.0° |
| C17 | C18 | H50 | H52 | 120.0° | 120.0° |
| C17 | C18 | H51 | H52 | 120.0° | 120.1° |
| O6 | C16 | C11 | H44 | 116.3° | 120.1° |
| O6 | C16 | C11 | C12 | 72.0° | 60.1° |
| O6 | C16 | C11 | N3 | 45.0° | 60.0° |
| O6 | C16 | C11 | H34 | 169.2° | 180.0° |
| O6 | C16 | C17 | H46 | 89.9° | 60.0° |
| C16 | C11 | C12 | C13 | 130.0° | 65.6° |
| C16 | C11 | C12 | N3 | 125.1° | 120.0° |
| C16 | C11 | C12 | H34 | 118.8° | 119.9° |
| C16 | C11 | N3 | H34 | 123.6° | 119.9° |
| C16 | C11 | N3 | C10 | 127.6° | 151.2° |
| C16 | C11 | N3 | H33 | 52.4° | 28.8° |
| C16 | C11 | C12 | H35 | 8.7° | 174.4° |
| C16 | C11 | C12 | H36 | 108.7° | 54.4° |
| C11 | C16 | O6 | H45 | 51.3° | 60.0° |
| C11 | C16 | C17 | H46 | 147.1° | 60.0° |
| C13 | C12 | C11 | H35 | 121.3° | 120.0° |
| C13 | C12 | C11 | H36 | 121.3° | 120.0° |
| C12 | C13 | C14 | C15 | 126.8° | 120.0° |
| C12 | C13 | C14 | H37 | 116.9° | 120.0° |
| C12 | C13 | C15 | H37 | 119.8° | 120.0° |
| C13 | C12 | C11 | N3 | 104.9° | 174.4° |
| C13 | C12 | C11 | H34 | 11.2° | 54.3° |
| C13 | C12 | H35 | H36 | 115.9° | 119.9° |
| C12 | C13 | C15 | H38 | 180.0° | 64.5° |
| C12 | C13 | C15 | H39 | 60.0° | 175.5° |
| C12 | C13 | C15 | H40 | 60.0° | 55.5° |
| C12 | C13 | C14 | H41 | 180.0° | 60.0° |
| C12 | C13 | C14 | H42 | 60.0° | 180.0° |
| C12 | C13 | C14 | H43 | 60.0° | 60.0° |
| C11 | C12 | C13 | C14 | 168.8° | 174.5° |
| C11 | C12 | C13 | C15 | 45.6° | 65.5° |
| C12 | C11 | N3 | H34 | 115.3° | 120.1° |
| C12 | C11 | N3 | C10 | 111.3° | 88.8° |
| C12 | C11 | N3 | H33 | 68.7° | 91.2° |
| C11 | C12 | H35 | H36 | 115.9° | 120.0° |
| C11 | C12 | C13 | H37 | 74.2° | 54.5° |
| C12 | C11 | C16 | H44 | 44.3° | 60.0° |
| C14 | C13 | C15 | H37 | 116.3° | 120.1° |
| C14 | C13 | C12 | H35 | 69.9° | 65.5° |
| C14 | C13 | C12 | H36 | 47.5° | 54.5° |
| C14 | C13 | C15 | H38 | 56.0° | 55.5° |
| C14 | C13 | C15 | H39 | 176.0° | 64.6° |
| C14 | C13 | C15 | H40 | 64.0° | 175.4° |
| C13 | C14 | H41 | H42 | 120.0° | 119.9° |
| C13 | C14 | H41 | H43 | 120.0° | 120.1° |
| C13 | C14 | H42 | H43 | 120.0° | 120.0° |
| C15 | C13 | C12 | H35 | 166.9° | 54.5° |
| C15 | C13 | C12 | H36 | 75.7° | 174.4° |
| C13 | C15 | H38 | H39 | 120.0° | 120.0° |
| C13 | C15 | H38 | H40 | 120.0° | 120.0° |
| C13 | C15 | H39 | H40 | 120.0° | 120.0° |
| C15 | C13 | C14 | H41 | 53.2° | 180.0° |
| C15 | C13 | C14 | H42 | 66.9° | 60.0° |
| C15 | C13 | C14 | H43 | 173.2° | 59.9° |
| C11 | N3 | C10 | H33 | 180.0° | 180.0° |
| C11 | N3 | C10 | O2 | 2.3° | 5.0° |
| C11 | N3 | C10 | C6 | 177.0° | 175.0° |
| N3 | C11 | C12 | H35 | 133.9° | 54.4° |
| N3 | C11 | C12 | H36 | 16.4° | 65.6° |
| N3 | C11 | C16 | H44 | 161.3° | 180.0° |
| N3 | C10 | O2 | C6 | 179.3° | 180.0° |
| N3 | C10 | C6 | C7 | 67.4° | 60.0° |
| N3 | C10 | C6 | N2 | 164.3° | 180.0° |
| N3 | C10 | C6 | H11 | 47.8° | 60.0° |
| C10 | N3 | C11 | H34 | 4.0° | 31.2° |
| O2 | C10 | C6 | C7 | 113.2° | 120.0° |
| O2 | C10 | C6 | N2 | 15.1° | 0.0° |
| O2 | C10 | C6 | H11 | 131.5° | 119.9° |
| O2 | C10 | N3 | H33 | 177.7° | 175.0° |
| C10 | C6 | C7 | N2 | 129.3° | 120.0° |
| C10 | C6 | C7 | H11 | 115.4° | 120.0° |
| C10 | C6 | C7 | C8 | 179.2° | 175.0° |
| C10 | C6 | N2 | H11 | 116.1° | 120.0° |
| C10 | C6 | N2 | C5 | 106.7° | 155.0° |
| C10 | C6 | C7 | H9 | 59.2° | 55.0° |
| C10 | C6 | C7 | H10 | 60.8° | 65.0° |
| C10 | C6 | N2 | H12 | 73.3° | 25.0° |
| C6 | C10 | N3 | H33 | 3.0° | 5.0° |
| C24 | N5 | C9 | C25 | 178.8° | 180.0° |
| C24 | N5 | C9 | C8 | 109.1° | 0.0° |
| C24 | N5 | C9 | O7 | 72.1° | 179.8° |
| C24 | N5 | C25 | H1 | 180.0° | 90.0° |
| C24 | N5 | C25 | H2 | 60.0° | 30.0° |
| C24 | N5 | C25 | H3 | 60.0° | 150.0° |
| N5 | C24 | H4 | H5 | 120.0° | 119.9° |
| N5 | C24 | H4 | H6 | 120.0° | 120.0° |
| N5 | C24 | H5 | H6 | 120.0° | 120.0° |
| C6 | C7 | C8 | H9 | 120.0° | 120.0° |
| C6 | C7 | C8 | H10 | 120.0° | 120.0° |
| C7 | C6 | N2 | H11 | 114.9° | 120.0° |
| C6 | C7 | C8 | C9 | 143.2° | 180.0° |
| C7 | C6 | N2 | C5 | 124.4° | 85.0° |
| C6 | C7 | C8 | H7 | 22.9° | 60.0° |
| C6 | C7 | C8 | H8 | 96.5° | 60.1° |
| C6 | C7 | H9 | H10 | 120.0° | 120.0° |
| C7 | C6 | N2 | H12 | 55.7° | 95.0° |
| C8 | C7 | C6 | N2 | 49.9° | 65.0° |
| C7 | C8 | C9 | N5 | 79.8° | 179.7° |
| C7 | C8 | C9 | H7 | 120.4° | 120.0° |
| C7 | C8 | C9 | H8 | 120.3° | 119.9° |
| C7 | C8 | C9 | O7 | 101.3° | 0.1° |
| C7 | C8 | H7 | H8 | 119.0° | 120.0° |
| C8 | C7 | H9 | H10 | 120.0° | 120.0° |
| C8 | C7 | C6 | H11 | 65.4° | 55.0° |
| C6 | N2 | C5 | H12 | 180.0° | 180.0° |
| C6 | N2 | C5 | O3 | 0.3° | 5.3° |
| C6 | N2 | C5 | C2 | 178.7° | 174.7° |
| N2 | C6 | C7 | H9 | 70.1° | 175.0° |
| N2 | C6 | C7 | H10 | 169.9° | 55.0° |
| N5 | C9 | C8 | O7 | 178.8° | 179.8° |
| C9 | N5 | C25 | H1 | 1.1° | 90.1° |
| C9 | N5 | C25 | H2 | 118.9° | 150.0° |
| C9 | N5 | C25 | H3 | 121.1° | 30.0° |
| C9 | N5 | C24 | H4 | 180.0° | 90.0° |
| C9 | N5 | C24 | H5 | 60.0° | 150.0° |
| C9 | N5 | C24 | H6 | 60.0° | 30.0° |
| N5 | C9 | C8 | H7 | 40.5° | 60.3° |
| N5 | C9 | C8 | H8 | 159.9° | 59.8° |
| C25 | N5 | C9 | C8 | 72.1° | 180.0° |
| C25 | N5 | C9 | O7 | 106.7° | 0.3° |
| N5 | C25 | H1 | H2 | 120.0° | 119.9° |
| N5 | C25 | H1 | H3 | 120.0° | 120.1° |
| N5 | C25 | H2 | H3 | 120.0° | 120.0° |
| C25 | N5 | C24 | H4 | 1.2° | 90.0° |
| C25 | N5 | C24 | H5 | 118.9° | 30.0° |
| C25 | N5 | C24 | H6 | 121.1° | 150.0° |
| C9 | C8 | H7 | H8 | 119.0° | 120.1° |
| C9 | C8 | C7 | H9 | 96.8° | 60.0° |
| C9 | C8 | C7 | H10 | 23.2° | 60.0° |
| O7 | C9 | C8 | H7 | 138.3° | 119.9° |
| O7 | C9 | C8 | H8 | 19.0° | 120.0° |
| N2 | C5 | O3 | C2 | 178.5° | 179.9° |
| N2 | C5 | C2 | C3 | 102.8° | 78.4° |
| N2 | C5 | C2 | N1 | 136.6° | 161.6° |
| C5 | N2 | C6 | H11 | 9.4° | 35.0° |
| N2 | C5 | C2 | H13 | 18.3° | 41.6° |
| C26 | C3 | C2 | C5 | 14.4° | 64.3° |
| C26 | C3 | C2 | C4 | 125.7° | 120.0° |
| C26 | C3 | C2 | H14 | 118.5° | 120.0° |
| C26 | C3 | C4 | H14 | 115.6° | 120.0° |
| C26 | C3 | C2 | N1 | 135.8° | 175.7° |
| C26 | C3 | C2 | H13 | 106.9° | 55.6° |
| C3 | C26 | H15 | H16 | 120.0° | 120.0° |
| C3 | C26 | H15 | H17 | 120.0° | 120.0° |
| C3 | C26 | H16 | H17 | 120.0° | 120.0° |
| C26 | C3 | C4 | H18 | 180.0° | 180.0° |
| C26 | C3 | C4 | H19 | 60.0° | 60.0° |
| C26 | C3 | C4 | H20 | 60.0° | 60.0° |
| O3 | C5 | C2 | C3 | 78.7° | 101.7° |
| O3 | C5 | C2 | N1 | 42.0° | 18.3° |
| O3 | C5 | N2 | H12 | 179.7° | 174.7° |
| O3 | C5 | C2 | H13 | 160.2° | 138.3° |
| C5 | C2 | C3 | N1 | 121.5° | 120.0° |
| C5 | C2 | C3 | H13 | 121.2° | 120.0° |
| C5 | C2 | C3 | C4 | 140.0° | 175.7° |
| C5 | C2 | N1 | H13 | 117.8° | 120.0° |
| C5 | C2 | N1 | C1 | 79.6° | 155.0° |
| C2 | C5 | N2 | H12 | 1.3° | 5.2° |
| C5 | C2 | C3 | H14 | 104.1° | 55.7° |
| C5 | C2 | N1 | H21 | 100.4° | 25.0° |
| C2 | C3 | C4 | H14 | 115.7° | 120.0° |
| C3 | C2 | N1 | H13 | 116.6° | 120.0° |
| C3 | C2 | N1 | C1 | 154.8° | 85.0° |
| C2 | C3 | C26 | H15 | 180.0° | 54.2° |
| C2 | C3 | C26 | H16 | 60.0° | 174.2° |
| C2 | C3 | C26 | H17 | 60.0° | 65.8° |
| C2 | C3 | C4 | H18 | 51.4° | 60.0° |
| C2 | C3 | C4 | H19 | 171.3° | 180.0° |
| C2 | C3 | C4 | H20 | 68.6° | 60.0° |
| C3 | C2 | N1 | H21 | 25.2° | 95.0° |
| C4 | C3 | C2 | N1 | 98.5° | 55.7° |
| C4 | C3 | C2 | H13 | 18.8° | 64.4° |
| C4 | C3 | C26 | H15 | 54.0° | 65.8° |
| C4 | C3 | C26 | H16 | 174.0° | 54.2° |
| C4 | C3 | C26 | H17 | 66.0° | 174.2° |
| C3 | C4 | H18 | H19 | 120.0° | 120.0° |
| C3 | C4 | H18 | H20 | 120.0° | 120.0° |
| C3 | C4 | H19 | H20 | 120.0° | 120.0° |
| C2 | N1 | C1 | H21 | 180.0° | 180.0° |
| C2 | N1 | C1 | O1 | 0.6° | 0.0° |
| C2 | N1 | C1 | C27 | 179.2° | 180.0° |
| N1 | C2 | C3 | H14 | 17.3° | 64.4° |
| N1 | C1 | O1 | C27 | 179.7° | 180.0° |
| N1 | C1 | C27 | C28 | 135.3° | 180.0° |
| C1 | N1 | C2 | H13 | 38.2° | 35.0° |
| N1 | C1 | C27 | H22 | 104.4° | 60.0° |
| N1 | C1 | C27 | H23 | 14.9° | 60.0° |
| O1 | C1 | C27 | C28 | 45.0° | 0.0° |
| O1 | C1 | N1 | H21 | 179.4° | 180.0° |
| O1 | C1 | C27 | H22 | 75.4° | 120.0° |
| O1 | C1 | C27 | H23 | 165.3° | 120.0° |
| C1 | C27 | C28 | H22 | 120.4° | 120.0° |
| C1 | C27 | C28 | H23 | 120.3° | 120.0° |
| C1 | C27 | C28 | C29 | 165.7° | 180.0° |
| C27 | C1 | N1 | H21 | 0.8° | 0.0° |
| C1 | C27 | H22 | H23 | 118.9° | 120.0° |
| C1 | C27 | C28 | H24 | 74.1° | 60.0° |
| C1 | C27 | C28 | H25 | 45.5° | 60.0° |
| C27 | C28 | C29 | H24 | 120.2° | 120.0° |
| C27 | C28 | C29 | H25 | 120.2° | 119.9° |
| C27 | C28 | C29 | C30 | 163.7° | 180.0° |
| C28 | C27 | H22 | H23 | 118.9° | 120.0° |
| C27 | C28 | H24 | H25 | 119.4° | 120.0° |
| C27 | C28 | C29 | H26 | 76.0° | 60.0° |
| C27 | C28 | C29 | H27 | 43.5° | 60.1° |
| C28 | C29 | C30 | H26 | 120.3° | 120.0° |
| C28 | C29 | C30 | H27 | 120.3° | 120.0° |
| C28 | C29 | C30 | C31 | 171.6° | 180.0° |
| C29 | C28 | C27 | H22 | 45.3° | 60.0° |
| C29 | C28 | C27 | H23 | 74.0° | 60.0° |
| C29 | C28 | H24 | H25 | 119.4° | 120.0° |
| C28 | C29 | H26 | H27 | 119.2° | 120.0° |
| C28 | C29 | C30 | H28 | 51.3° | 60.0° |
| C28 | C29 | C30 | H29 | 68.2° | 60.0° |
| C29 | C30 | C31 | H28 | 120.2° | 120.0° |
| C29 | C30 | C31 | H29 | 120.2° | 120.0° |
| C30 | C29 | C28 | H24 | 43.5° | 60.0° |
| C30 | C29 | C28 | H25 | 76.1° | 60.0° |
| C30 | C29 | H26 | H27 | 119.2° | 120.0° |
| C29 | C30 | H28 | H29 | 119.3° | 120.0° |
| C29 | C30 | C31 | H30 | 180.0° | 60.0° |
| C29 | C30 | C31 | H31 | 60.0° | 60.0° |
| C29 | C30 | C31 | H32 | 60.0° | 180.0° |
| C31 | C30 | C29 | H26 | 68.2° | 60.0° |
| C31 | C30 | C29 | H27 | 51.3° | 60.0° |
| C31 | C30 | H28 | H29 | 119.3° | 120.0° |
| C30 | C31 | H30 | H31 | 120.0° | 120.0° |
| C30 | C31 | H30 | H32 | 120.0° | 120.0° |
| C30 | C31 | H31 | H32 | 120.0° | 120.0° |
| H1 | C25 | H2 | H3 | 120.0° | 120.0° |
| H4 | C24 | H5 | H6 | 120.0° | 120.0° |
| H7 | C8 | C7 | H9 | 142.9° | 180.0° |
| H7 | C8 | C7 | H10 | 97.1° | 60.0° |
| H8 | C8 | C7 | H9 | 23.5° | 60.0° |
| H8 | C8 | C7 | H10 | 143.5° | 180.0° |
| H9 | C7 | C6 | H11 | 174.6° | 65.1° |
| H10 | C7 | C6 | H11 | 54.6° | 175.0° |
| H11 | C6 | N2 | H12 | 170.6° | 145.0° |
| H13 | C2 | C3 | H14 | 134.6° | 175.6° |
| H13 | C2 | N1 | H21 | 141.8° | 145.0° |
| H14 | C3 | C26 | H15 | 61.6° | 174.2° |
| H14 | C3 | C26 | H16 | 58.4° | 65.8° |
| H14 | C3 | C26 | H17 | 178.4° | 54.2° |
| H14 | C3 | C4 | H18 | 64.4° | 60.0° |
| H14 | C3 | C4 | H19 | 55.6° | 60.0° |
| H14 | C3 | C4 | H20 | 175.6° | 180.0° |
| H15 | C26 | H16 | H17 | 120.0° | 120.1° |
| H18 | C4 | H19 | H20 | 120.0° | 119.9° |
| H22 | C27 | C28 | H24 | 165.5° | 180.0° |
| H22 | C27 | C28 | H25 | 74.9° | 60.0° |
| H23 | C27 | C28 | H24 | 46.3° | 60.0° |
| H23 | C27 | C28 | H25 | 165.8° | 180.0° |
| H24 | C28 | C29 | H26 | 163.8° | NaN° |
| H24 | C28 | C29 | H27 | 76.8° | 59.9° |
| H25 | C28 | C29 | H26 | 44.2° | 59.9° |
| H25 | C28 | C29 | H27 | 163.7° | 180.0° |
| H26 | C29 | C30 | H28 | 171.6° | 180.0° |
| H26 | C29 | C30 | H29 | 52.1° | 60.0° |
| H27 | C29 | C30 | H28 | 68.9° | 60.0° |
| H27 | C29 | C30 | H29 | 171.5° | 180.0° |
| H28 | C30 | C31 | H30 | 59.8° | 179.9° |
| H28 | C30 | C31 | H31 | 179.7° | 60.0° |
| H28 | C30 | C31 | H32 | 60.2° | 60.0° |
| H29 | C30 | C31 | H30 | 59.8° | 60.0° |
| H29 | C30 | C31 | H31 | 60.2° | 180.0° |
| H29 | C30 | C31 | H32 | 179.8° | 60.0° |
| H30 | C31 | H31 | H32 | 120.0° | 120.0° |
| H33 | N3 | C11 | H34 | 176.0° | 148.8° |
| H34 | C11 | C12 | H35 | 110.0° | 65.7° |
| H34 | C11 | C12 | H36 | 132.5° | 174.4° |
| H34 | C11 | C16 | H44 | 74.5° | 60.0° |
| H35 | C12 | C13 | H37 | 47.0° | 174.5° |
| H36 | C12 | C13 | H37 | 164.5° | 65.6° |
| H37 | C13 | C15 | H38 | 60.2° | 175.5° |
| H37 | C13 | C15 | H39 | 59.8° | 55.5° |
| H37 | C13 | C15 | H40 | 179.7° | 64.5° |
| H37 | C13 | C14 | H41 | 63.1° | 59.9° |
| H37 | C13 | C14 | H42 | 176.9° | 60.0° |
| H37 | C13 | C14 | H43 | 56.9° | 180.0° |
| H38 | C15 | H39 | H40 | 120.0° | 120.0° |
| H41 | C14 | H42 | H43 | 120.0° | 120.0° |
| H44 | C16 | O6 | H45 | 64.1° | 180.0° |
| H44 | C16 | C17 | H46 | 26.9° | 180.0° |
| H46 | C17 | C23 | H47 | 58.4° | 60.0° |
| H46 | C17 | C23 | H48 | 178.4° | 180.0° |
| H46 | C17 | C23 | H49 | 61.6° | 60.0° |
| H46 | C17 | C18 | H50 | 58.8° | 60.0° |
| H46 | C17 | C18 | H51 | 61.3° | 60.0° |
| H46 | C17 | C18 | H52 | 178.8° | 180.0° |
| H47 | C23 | H48 | H49 | 120.0° | 120.0° |
| H50 | C18 | H51 | H52 | 120.0° | 119.9° |
