PRD_001018
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.53Å | 1.57Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| C11 | C10 | sing | 1.53Å | 1.56Å | |
| C10 | C9 | sing | 1.53Å | 1.57Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.33Å | 1.35Å | |
| C4 | C3 | sing | 1.46Å | 1.47Å | |
| C2 | C3 | doub | 1.35Å | 1.36Å | |
| C2 | C1 | sing | 1.46Å | 1.49Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| N1 | C14 | sing | 1.47Å | 1.52Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C14 | C16 | sing | 1.53Å | 1.57Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | O2 | doub | 1.21Å | 1.23Å | |
| C16 | O3 | sing | 1.43Å | 1.42Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| O3 | H25 | sing | 0.97Å | 0.95Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| N2 | C18 | sing | 1.46Å | 1.46Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | C20 | sing | 1.52Å | 1.56Å | |
| C19 | O4 | doub | 1.22Å | 1.23Å | |
| C20 | C21 | sing | 1.52Å | 1.55Å | |
| C21 | O5 | sing | 1.42Å | 1.43Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C22 | C23 | sing | 1.53Å | 1.57Å | |
| C23 | N3 | sing | 1.48Å | 1.47Å | |
| N2 | H29 | sing | 0.97Å | 1.00Å | |
| C18 | H30 | sing | 1.10Å | 1.10Å | |
| C20 | H31 | sing | 1.10Å | 1.10Å | |
| C20 | H32 | sing | 1.10Å | 1.10Å | |
| C21 | H33 | sing | 1.10Å | 1.10Å | |
| O5 | H34 | sing | 0.97Å | 0.95Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.10Å | 1.10Å | |
| C23 | H38 | sing | 1.08Å | 1.10Å | |
| N3 | H39 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.52Å | 1.56Å | |
| C26 | C24 | sing | 1.52Å | 1.56Å | |
| C25 | C24 | sing | 1.52Å | 1.55Å | |
| O6 | C28 | doub | 1.21Å | 1.25Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C24 | N4 | sing | 1.48Å | 1.46Å | |
| N4 | H40 | sing | 0.98Å | 1.00Å | |
| C24 | H41 | sing | 1.11Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.10Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.40Å | |
| C15 | N2 | sing | 1.35Å | 1.36Å | |
| C19 | N4 | sing | 1.37Å | 1.37Å | |
| N3 | C28 | sing | 1.36Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C11 | C12 | 109.1° | 109.4° |
| C13 | C11 | C10 | 108.9° | 109.5° |
| C13 | C11 | H15 | 108.7° | 109.4° |
| C11 | C13 | H19 | 109.5° | 109.5° |
| C11 | C13 | H20 | 109.5° | 109.5° |
| C11 | C13 | H21 | 109.5° | 109.5° |
| C12 | C11 | C10 | 112.6° | 109.5° |
| C12 | C11 | H15 | 108.7° | 109.5° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C11 | C12 | H17 | 109.4° | 109.5° |
| C11 | C12 | H18 | 109.5° | 109.4° |
| C11 | C10 | C9 | 118.0° | 109.5° |
| C11 | C10 | H13 | 107.3° | 109.5° |
| C11 | C10 | H14 | 107.3° | 109.5° |
| C10 | C11 | H15 | 108.7° | 109.5° |
| C10 | C9 | C8 | 105.1° | 109.5° |
| C10 | C9 | H11 | 110.5° | 109.5° |
| C10 | C9 | H12 | 110.5° | 109.5° |
| C9 | C10 | H13 | 107.3° | 109.4° |
| C9 | C10 | H14 | 107.3° | 109.5° |
| C9 | C8 | C7 | 118.4° | 109.5° |
| C9 | C8 | H9 | 107.2° | 109.4° |
| C9 | C8 | H10 | 107.2° | 109.4° |
| C8 | C9 | H11 | 110.6° | 109.4° |
| C8 | C9 | H12 | 110.6° | 109.5° |
| C8 | C7 | C6 | 102.8° | 109.4° |
| C8 | C7 | H7 | 111.1° | 109.5° |
| C8 | C7 | H8 | 111.1° | 109.4° |
| C7 | C8 | H9 | 107.2° | 109.5° |
| C7 | C8 | H10 | 107.2° | 109.5° |
| C7 | C6 | C5 | 119.8° | 109.5° |
| C7 | C6 | H5 | 106.8° | 109.5° |
| C7 | C6 | H6 | 106.9° | 109.5° |
| C6 | C7 | H7 | 111.1° | 109.5° |
| C6 | C7 | H8 | 111.1° | 109.5° |
| C6 | C5 | C4 | 116.8° | 120.0° |
| C6 | C5 | H4 | 121.6° | 120.0° |
| C5 | C6 | H5 | 106.9° | 109.4° |
| C5 | C6 | H6 | 106.8° | 109.5° |
| C5 | C4 | C3 | 127.2° | 120.0° |
| C5 | C4 | H3 | 116.4° | 120.0° |
| C4 | C5 | H4 | 121.6° | 120.0° |
| C4 | C3 | C2 | 122.1° | 120.0° |
| C4 | C3 | H2 | 119.0° | 120.0° |
| C3 | C4 | H3 | 116.4° | 120.0° |
| C3 | C2 | C1 | 123.8° | 120.0° |
| C3 | C2 | H1 | 118.1° | 120.0° |
| C2 | C3 | H2 | 119.0° | 120.0° |
| C2 | C1 | O1 | 116.2° | 120.0° |
| C1 | C2 | H1 | 118.1° | 120.0° |
| C2 | C1 | N1 | 120.1° | 120.0° |
| O1 | C1 | N1 | 123.7° | 120.1° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H18 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H19 | C13 | H21 | 109.5° | 109.4° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| C14 | N1 | H22 | 116.6° | 119.9° |
| N1 | C14 | C15 | 112.5° | 109.5° |
| N1 | C14 | C16 | 114.8° | 109.5° |
| N1 | C14 | H23 | 106.9° | 109.4° |
| C14 | N1 | C1 | 126.8° | 120.0° |
| H22 | N1 | C1 | 116.6° | 120.1° |
| C15 | C14 | C16 | 109.2° | 109.5° |
| C15 | C14 | H23 | 106.6° | 109.5° |
| C14 | C15 | O2 | 119.9° | 120.0° |
| C14 | C15 | N2 | 116.8° | 120.0° |
| C16 | C14 | H23 | 106.4° | 109.5° |
| C14 | C16 | O3 | 108.7° | 109.5° |
| C14 | C16 | C17 | 112.5° | 109.5° |
| C14 | C16 | H24 | 108.2° | 109.5° |
| O2 | C15 | N2 | 123.2° | 120.0° |
| O3 | C16 | C17 | 108.7° | 109.5° |
| O3 | C16 | H24 | 110.2° | 109.5° |
| C16 | O3 | H25 | 109.5° | 114.1° |
| C17 | C16 | H24 | 108.5° | 109.5° |
| C16 | C17 | H26 | 109.5° | 109.5° |
| C16 | C17 | H27 | 109.5° | 109.4° |
| C16 | C17 | H28 | 109.5° | 109.5° |
| H26 | C17 | H27 | 109.4° | 109.5° |
| H26 | C17 | H28 | 109.4° | 109.5° |
| H27 | C17 | H28 | 109.5° | 109.4° |
| N2 | C18 | C19 | 112.4° | 111.2° |
| N2 | C18 | C20 | 110.1° | 110.7° |
| C18 | N2 | H29 | 118.8° | 120.0° |
| N2 | C18 | H30 | 109.6° | 108.1° |
| C18 | N2 | C15 | 122.5° | 120.0° |
| C19 | C18 | C20 | 107.7° | 110.9° |
| C18 | C19 | O4 | 119.2° | 118.8° |
| C19 | C18 | H30 | 108.8° | 107.8° |
| C18 | C19 | N4 | 116.2° | 118.7° |
| C18 | C20 | C21 | 114.1° | 112.8° |
| C20 | C18 | H30 | 108.2° | 108.0° |
| C18 | C20 | H31 | 108.3° | 109.3° |
| C18 | C20 | H32 | 108.3° | 108.8° |
| O4 | C19 | N4 | 124.5° | 122.5° |
| C20 | C21 | O5 | 107.0° | 111.8° |
| C20 | C21 | C22 | 111.7° | 109.9° |
| C21 | C20 | H31 | 108.3° | 109.5° |
| C21 | C20 | H32 | 108.3° | 108.9° |
| C20 | C21 | H33 | 108.6° | 108.2° |
| O5 | C21 | C22 | 110.6° | 110.8° |
| O5 | C21 | H33 | 110.3° | 108.3° |
| C21 | O5 | H34 | 109.5° | 114.0° |
| C21 | C22 | C23 | 113.4° | 111.0° |
| C22 | C21 | H33 | 108.6° | 107.9° |
| C21 | C22 | H35 | 108.5° | 109.3° |
| C21 | C22 | H36 | 108.5° | 109.3° |
| C22 | C23 | N3 | 113.3° | 108.5° |
| C23 | C22 | H35 | 108.5° | 109.2° |
| C23 | C22 | H36 | 108.5° | 109.5° |
| C22 | C23 | H37 | 108.5° | 108.7° |
| C22 | C23 | H38 | 108.5° | 111.0° |
| N3 | C23 | H37 | 108.5° | 109.0° |
| N3 | C23 | H38 | 108.5° | 111.2° |
| C23 | N3 | H39 | 118.0° | 122.1° |
| C23 | N3 | C28 | 123.9° | 116.4° |
| H29 | N2 | C15 | 118.8° | 120.0° |
| H31 | C20 | H32 | 109.5° | 107.4° |
| H35 | C22 | H36 | 109.5° | 108.5° |
| H37 | C23 | H38 | 109.5° | 108.5° |
| H39 | N3 | C28 | 118.0° | 121.5° |
| C27 | C26 | C24 | 114.2° | 112.3° |
| C26 | C27 | C28 | 115.8° | 110.3° |
| C27 | C26 | H45 | 108.3° | 109.4° |
| C27 | C26 | H46 | 108.3° | 109.6° |
| C26 | C27 | H47 | 107.9° | 109.1° |
| C26 | C27 | H48 | 107.8° | 110.9° |
| C26 | C24 | C25 | 111.0° | 111.6° |
| C26 | C24 | N4 | 109.3° | 110.5° |
| C26 | C24 | H41 | 108.7° | 107.6° |
| C24 | C26 | H45 | 108.3° | 108.7° |
| C24 | C26 | H46 | 108.3° | 109.1° |
| C25 | C24 | N4 | 108.8° | 112.5° |
| C25 | C24 | H41 | 108.9° | 107.2° |
| C24 | C25 | H42 | 109.5° | 109.4° |
| C24 | C25 | H43 | 109.5° | 109.5° |
| C24 | C25 | H44 | 109.5° | 109.5° |
| O6 | C28 | C27 | 119.3° | 120.7° |
| O6 | C28 | N3 | 124.6° | 121.0° |
| C28 | C27 | H47 | 107.9° | 108.5° |
| C28 | C27 | H48 | 107.9° | 109.8° |
| C27 | C28 | N3 | 116.1° | 118.2° |
| C24 | N4 | H40 | 118.6° | 119.9° |
| N4 | C24 | H41 | 110.1° | 107.2° |
| C24 | N4 | C19 | 122.8° | 117.4° |
| H40 | N4 | C19 | 118.6° | 122.7° |
| H42 | C25 | H43 | 109.5° | 109.5° |
| H42 | C25 | H44 | 109.4° | 109.5° |
| H43 | C25 | H44 | 109.5° | 109.5° |
| H45 | C26 | H46 | 109.5° | 107.6° |
| H47 | C27 | H48 | 109.5° | 108.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C11 | C12 | C10 | 121.1° | 120.0° |
| C13 | C11 | C12 | H15 | 118.4° | 119.9° |
| C13 | C11 | C10 | H15 | 118.3° | 120.0° |
| C13 | C11 | C10 | C9 | 179.1° | 175.0° |
| C13 | C11 | C10 | H13 | 57.8° | 65.0° |
| C13 | C11 | C10 | H14 | 59.7° | 55.0° |
| C13 | C11 | C12 | H16 | 180.0° | 60.1° |
| C13 | C11 | C12 | H17 | 60.0° | 60.0° |
| C13 | C11 | C12 | H18 | 60.0° | 180.0° |
| C11 | C13 | H19 | H20 | 120.0° | 120.0° |
| C11 | C13 | H19 | H21 | 120.0° | 120.0° |
| C11 | C13 | H20 | H21 | 120.0° | 120.0° |
| C12 | C11 | C10 | H15 | 120.5° | 120.0° |
| C12 | C11 | C10 | C9 | 59.7° | 65.0° |
| C12 | C11 | C10 | H13 | 179.1° | 55.0° |
| C12 | C11 | C10 | H14 | 61.5° | 175.0° |
| C11 | C12 | H16 | H17 | 120.0° | 120.1° |
| C11 | C12 | H16 | H18 | 120.0° | 119.9° |
| C11 | C12 | H17 | H18 | 120.0° | 120.0° |
| C12 | C11 | C13 | H19 | 180.0° | 180.0° |
| C12 | C11 | C13 | H20 | 60.0° | 59.9° |
| C12 | C11 | C13 | H21 | 60.0° | 60.1° |
| C11 | C10 | C9 | H13 | 121.2° | 120.0° |
| C11 | C10 | C9 | H14 | 121.2° | 120.1° |
| C11 | C10 | C9 | C8 | 179.7° | 180.0° |
| C11 | C10 | C9 | H11 | 61.0° | 60.0° |
| C11 | C10 | C9 | H12 | 60.3° | 60.0° |
| C11 | C10 | H13 | H14 | 116.1° | 120.1° |
| C10 | C11 | C12 | H16 | 58.8° | 60.0° |
| C10 | C11 | C12 | H17 | 61.1° | 180.0° |
| C10 | C11 | C12 | H18 | 178.9° | 60.0° |
| C10 | C11 | C13 | H19 | 56.6° | 60.0° |
| C10 | C11 | C13 | H20 | 176.7° | 180.0° |
| C10 | C11 | C13 | H21 | 63.4° | 60.0° |
| C10 | C9 | C8 | H11 | 119.3° | 120.0° |
| C10 | C9 | C8 | H12 | 119.3° | 120.0° |
| C10 | C9 | C8 | C7 | 178.0° | 180.0° |
| C10 | C9 | C8 | H9 | 56.7° | 60.0° |
| C10 | C9 | C8 | H10 | 60.7° | 60.0° |
| C10 | C9 | H11 | H12 | 122.0° | 120.0° |
| C9 | C10 | H13 | H14 | 116.1° | 119.9° |
| C9 | C10 | C11 | H15 | 60.8° | 55.0° |
| C9 | C8 | C7 | H9 | 121.3° | 120.0° |
| C9 | C8 | C7 | H10 | 121.3° | 119.9° |
| C9 | C8 | C7 | C6 | 178.9° | 180.0° |
| C9 | C8 | C7 | H7 | 62.2° | 60.0° |
| C9 | C8 | C7 | H8 | 60.0° | 60.0° |
| C9 | C8 | H9 | H10 | 115.9° | 119.9° |
| C8 | C9 | H11 | H12 | 122.1° | 120.0° |
| C8 | C9 | C10 | H13 | 58.5° | 60.0° |
| C8 | C9 | C10 | H14 | 59.1° | 59.9° |
| C8 | C7 | C6 | H7 | 118.9° | 120.0° |
| C8 | C7 | C6 | H8 | 118.9° | 119.9° |
| C8 | C7 | C6 | C5 | 176.6° | 180.0° |
| C8 | C7 | C6 | H5 | 55.2° | 60.0° |
| C8 | C7 | C6 | H6 | 61.9° | 60.1° |
| C8 | C7 | H7 | H8 | 123.1° | 120.0° |
| C7 | C8 | H9 | H10 | 116.0° | 120.1° |
| C7 | C8 | C9 | H11 | 62.8° | 60.0° |
| C7 | C8 | C9 | H12 | 58.7° | 60.0° |
| C7 | C6 | C5 | H5 | 121.4° | 120.0° |
| C7 | C6 | C5 | H6 | 121.5° | 120.0° |
| C7 | C6 | C5 | C4 | 160.0° | 125.0° |
| C7 | C6 | C5 | H4 | 20.0° | 55.0° |
| C7 | C6 | H5 | H6 | 115.4° | 120.0° |
| C6 | C7 | H7 | H8 | 123.1° | 120.0° |
| C6 | C7 | C8 | H9 | 57.6° | 60.0° |
| C6 | C7 | C8 | H10 | 59.8° | 60.1° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 175.6° | 180.0° |
| C6 | C5 | C4 | H3 | 4.4° | 0.0° |
| C5 | C6 | H5 | H6 | 115.3° | 120.0° |
| C5 | C6 | C7 | H7 | 64.5° | 60.0° |
| C5 | C6 | C7 | H8 | 57.7° | 60.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 178.6° | 180.0° |
| C5 | C4 | C3 | H2 | 1.4° | 0.0° |
| C4 | C5 | C6 | H5 | 78.6° | 115.0° |
| C4 | C5 | C6 | H6 | 38.5° | 5.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 176.6° | 180.0° |
| C4 | C3 | C2 | H1 | 3.5° | 0.0° |
| C3 | C4 | C5 | H4 | 4.4° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | O1 | 1.4° | 0.0° |
| C2 | C3 | C4 | H3 | 1.4° | 0.1° |
| C3 | C2 | C1 | N1 | 179.0° | 179.7° |
| C2 | C1 | O1 | N1 | 179.5° | 179.7° |
| C1 | C2 | C3 | H2 | 3.4° | 0.0° |
| C2 | C1 | N1 | C14 | 179.3° | 179.8° |
| C2 | C1 | N1 | H22 | 0.7° | 0.3° |
| O1 | C1 | C2 | H1 | 178.6° | 180.0° |
| O1 | C1 | N1 | C14 | 0.3° | 0.1° |
| O1 | C1 | N1 | H22 | 179.8° | 180.0° |
| H1 | C2 | C3 | H2 | 176.5° | 180.0° |
| H1 | C2 | C1 | N1 | 1.0° | 0.3° |
| H2 | C3 | C4 | H3 | 178.6° | 180.0° |
| H3 | C4 | C5 | H4 | 175.6° | 180.0° |
| H4 | C5 | C6 | H5 | 101.4° | 65.0° |
| H4 | C5 | C6 | H6 | 141.5° | 175.0° |
| H5 | C6 | C7 | H7 | 174.1° | 180.0° |
| H5 | C6 | C7 | H8 | 63.8° | 59.9° |
| H6 | C6 | C7 | H7 | 57.0° | 60.0° |
| H6 | C6 | C7 | H8 | 179.1° | 180.0° |
| H7 | C7 | C8 | H9 | 176.6° | 180.0° |
| H7 | C7 | C8 | H10 | 59.1° | 60.0° |
| H8 | C7 | C8 | H9 | 61.3° | 60.0° |
| H8 | C7 | C8 | H10 | 178.7° | 180.0° |
| H9 | C8 | C9 | H11 | 176.0° | 180.0° |
| H9 | C8 | C9 | H12 | 62.6° | 60.1° |
| H10 | C8 | C9 | H11 | 58.5° | 60.0° |
| H10 | C8 | C9 | H12 | 180.0° | 180.0° |
| H11 | C9 | C10 | H13 | 177.8° | 180.0° |
| H11 | C9 | C10 | H14 | 60.2° | 60.0° |
| H12 | C9 | C10 | H13 | 60.9° | 60.0° |
| H12 | C9 | C10 | H14 | 178.4° | 179.9° |
| H13 | C10 | C11 | H15 | 60.4° | 175.0° |
| H14 | C10 | C11 | H15 | 178.0° | 65.0° |
| H15 | C11 | C12 | H16 | 61.7° | 180.0° |
| H15 | C11 | C12 | H17 | 178.4° | 60.0° |
| H15 | C11 | C12 | H18 | 58.4° | 60.0° |
| H15 | C11 | C13 | H19 | 61.6° | 60.0° |
| H15 | C11 | C13 | H20 | 58.4° | 60.0° |
| H15 | C11 | C13 | H21 | 178.4° | 180.0° |
| H16 | C12 | H17 | H18 | 120.0° | 120.0° |
| H19 | C13 | H20 | H21 | 120.0° | 120.0° |
| C14 | N1 | H22 | C1 | 180.0° | 179.9° |
| N1 | C14 | C15 | C16 | 128.6° | 120.0° |
| N1 | C14 | C15 | H23 | 116.9° | 119.9° |
| N1 | C14 | C16 | H23 | 118.0° | 119.9° |
| N1 | C14 | C15 | O2 | 75.7° | 0.0° |
| N1 | C14 | C16 | O3 | 67.8° | 65.0° |
| N1 | C14 | C16 | C17 | 52.6° | 55.0° |
| N1 | C14 | C16 | H24 | 172.5° | 175.0° |
| N1 | C14 | C15 | N2 | 103.1° | 179.9° |
| H22 | N1 | C14 | C15 | 177.7° | 25.1° |
| H22 | N1 | C14 | C16 | 56.6° | 95.0° |
| H22 | N1 | C14 | H23 | 61.1° | 145.0° |
| C15 | C14 | C16 | H23 | 114.6° | 120.1° |
| C14 | C15 | O2 | N2 | 178.6° | 180.0° |
| C15 | C14 | C16 | O3 | 59.5° | 55.0° |
| C15 | C14 | C16 | C17 | 180.0° | 175.0° |
| C15 | C14 | C16 | H24 | 60.2° | 65.0° |
| C14 | C15 | N2 | C18 | 178.8° | 180.0° |
| C14 | C15 | N2 | H29 | 1.3° | 0.0° |
| C15 | C14 | N1 | C1 | 2.3° | 155.0° |
| C16 | C14 | C15 | O2 | 52.9° | 120.0° |
| C14 | C16 | O3 | C17 | 122.8° | 120.0° |
| C14 | C16 | O3 | H24 | 118.4° | 120.0° |
| C14 | C16 | C17 | H24 | 119.7° | 120.0° |
| C14 | C16 | O3 | H25 | 34.7° | 180.0° |
| C14 | C16 | C17 | H26 | 180.0° | 60.0° |
| C14 | C16 | C17 | H27 | 60.0° | 180.0° |
| C14 | C16 | C17 | H28 | 60.0° | 60.0° |
| C16 | C14 | N1 | C1 | 123.4° | 84.9° |
| C16 | C14 | C15 | N2 | 128.3° | 60.0° |
| H23 | C14 | C15 | O2 | 167.4° | 120.0° |
| H23 | C14 | C16 | O3 | 174.2° | 175.0° |
| H23 | C14 | C16 | C17 | 65.4° | 65.0° |
| H23 | C14 | C16 | H24 | 54.5° | 55.0° |
| H23 | C14 | N1 | C1 | 118.9° | 35.1° |
| H23 | C14 | C15 | N2 | 13.8° | 60.0° |
| O2 | C15 | N2 | C18 | 0.1° | 0.1° |
| O2 | C15 | N2 | H29 | 179.9° | 180.0° |
| O3 | C16 | C17 | H24 | 119.9° | 120.0° |
| O3 | C16 | C17 | H26 | 59.6° | 60.0° |
| O3 | C16 | C17 | H27 | 179.6° | 60.0° |
| O3 | C16 | C17 | H28 | 60.4° | 179.9° |
| C17 | C16 | O3 | H25 | 157.5° | 60.0° |
| C16 | C17 | H26 | H27 | 120.0° | 120.0° |
| C16 | C17 | H26 | H28 | 120.0° | 120.0° |
| C16 | C17 | H27 | H28 | 120.0° | 120.0° |
| H24 | C16 | O3 | H25 | 83.7° | 60.0° |
| H24 | C16 | C17 | H26 | 60.3° | NaN° |
| H24 | C16 | C17 | H27 | 59.7° | 60.0° |
| H24 | C16 | C17 | H28 | 179.7° | 59.9° |
| H26 | C17 | H27 | H28 | 119.9° | 120.0° |
| N2 | C18 | C19 | C20 | 121.4° | 123.7° |
| N2 | C18 | C19 | H30 | 121.5° | 118.3° |
| N2 | C18 | C20 | H30 | 119.8° | 118.2° |
| N2 | C18 | C19 | O4 | 19.3° | 176.8° |
| N2 | C18 | C20 | C21 | 131.9° | 69.8° |
| C18 | N2 | H29 | C15 | 180.0° | 179.9° |
| N2 | C18 | C20 | H31 | 11.3° | 168.2° |
| N2 | C18 | C20 | H32 | 107.4° | 51.2° |
| N2 | C18 | C19 | N4 | 161.9° | 1.1° |
| C19 | C18 | C20 | H30 | 117.5° | 117.9° |
| C18 | C19 | O4 | N4 | 178.7° | 177.8° |
| C19 | C18 | C20 | C21 | 105.3° | 54.1° |
| C19 | C18 | N2 | H29 | 97.3° | 95.0° |
| C19 | C18 | C20 | H31 | 134.0° | 67.9° |
| C19 | C18 | C20 | H32 | 15.4° | 175.1° |
| C18 | C19 | N4 | C24 | 178.5° | 140.1° |
| C18 | C19 | N4 | H40 | 1.5° | 37.0° |
| C19 | C18 | N2 | C15 | 82.7° | 84.9° |
| C20 | C18 | C19 | O4 | 102.1° | 53.1° |
| C18 | C20 | C21 | H31 | 120.7° | 121.9° |
| C18 | C20 | C21 | H32 | 120.7° | 120.9° |
| C18 | C20 | C21 | O5 | 61.1° | 5.7° |
| C18 | C20 | C21 | C22 | 177.7° | 117.6° |
| C20 | C18 | N2 | H29 | 22.7° | 28.8° |
| C18 | C20 | H31 | H32 | 117.9° | 117.9° |
| C18 | C20 | C21 | H33 | 57.9° | 124.8° |
| C20 | C18 | N2 | C15 | 157.3° | 151.3° |
| C20 | C18 | C19 | N4 | 76.8° | 124.8° |
| O4 | C19 | C18 | H30 | 140.8° | 65.0° |
| O4 | C19 | N4 | C24 | 0.3° | 42.1° |
| O4 | C19 | N4 | H40 | 179.8° | 140.8° |
| C20 | C21 | O5 | C22 | 121.9° | 122.8° |
| C20 | C21 | O5 | H33 | 118.0° | 119.1° |
| C20 | C21 | C22 | H33 | 119.8° | 117.8° |
| C20 | C21 | C22 | C23 | 86.7° | 128.1° |
| C21 | C20 | C18 | H30 | 12.1° | 172.1° |
| C21 | C20 | H31 | H32 | 117.9° | 118.1° |
| C20 | C21 | O5 | H34 | 180.0° | 172.5° |
| C20 | C21 | C22 | H35 | 152.8° | 7.5° |
| C20 | C21 | C22 | H36 | 33.9° | 111.1° |
| O5 | C21 | C22 | H33 | 121.1° | 118.3° |
| O5 | C21 | C22 | C23 | 154.2° | 4.1° |
| O5 | C21 | C20 | H31 | 59.5° | 127.6° |
| O5 | C21 | C20 | H32 | 178.2° | 115.2° |
| O5 | C21 | C22 | H35 | 33.7° | 116.4° |
| O5 | C21 | C22 | H36 | 85.2° | 125.0° |
| C21 | C22 | C23 | H35 | 120.6° | 120.6° |
| C21 | C22 | C23 | H36 | 120.6° | 120.8° |
| C21 | C22 | C23 | N3 | 32.0° | 87.4° |
| C22 | C21 | C20 | H31 | 61.6° | 4.3° |
| C22 | C21 | C20 | H32 | 57.0° | 121.4° |
| C22 | C21 | O5 | H34 | 58.1° | 64.7° |
| C21 | C22 | H35 | H36 | 118.2° | 119.1° |
| C21 | C22 | C23 | H37 | 88.6° | 154.3° |
| C21 | C22 | C23 | H38 | 152.5° | 35.0° |
| C22 | C23 | N3 | H37 | 120.5° | 118.2° |
| C22 | C23 | N3 | H38 | 120.5° | 122.3° |
| C23 | C22 | C21 | H33 | 33.1° | 114.2° |
| C23 | C22 | H35 | H36 | 118.2° | 119.3° |
| C22 | C23 | H37 | H38 | 118.3° | 120.8° |
| C22 | C23 | N3 | H39 | 72.7° | 57.0° |
| C22 | C23 | N3 | C28 | 107.3° | 123.5° |
| N3 | C23 | C22 | H35 | 152.6° | 33.2° |
| N3 | C23 | C22 | H36 | 88.6° | 151.8° |
| N3 | C23 | H37 | H38 | 118.3° | 121.2° |
| C23 | N3 | H39 | C28 | 180.0° | 179.5° |
| C23 | N3 | C28 | O6 | 0.4° | 4.3° |
| C23 | N3 | C28 | C27 | 178.8° | 176.1° |
| H29 | N2 | C18 | H30 | 141.6° | 146.9° |
| H30 | C18 | C20 | H31 | 108.5° | 50.0° |
| H30 | C18 | C20 | H32 | 132.9° | 67.0° |
| H30 | C18 | N2 | C15 | 38.4° | 33.1° |
| H30 | C18 | C19 | N4 | 40.3° | 117.1° |
| H31 | C20 | C21 | H33 | 178.6° | 113.3° |
| H32 | C20 | C21 | H33 | 62.8° | 3.9° |
| H33 | C21 | O5 | H34 | 62.1° | 53.4° |
| H33 | C21 | C22 | H35 | 87.5° | 125.3° |
| H33 | C21 | C22 | H36 | 153.7° | 6.7° |
| H35 | C22 | C23 | H37 | 32.0° | 85.1° |
| H35 | C22 | C23 | H38 | 86.9° | 155.6° |
| H36 | C22 | C23 | H37 | 150.9° | 33.5° |
| H36 | C22 | C23 | H38 | 32.0° | 85.8° |
| H37 | C23 | N3 | H39 | 166.7° | 61.2° |
| H37 | C23 | N3 | C28 | 13.2° | 118.3° |
| H38 | C23 | N3 | H39 | 47.8° | 179.3° |
| H38 | C23 | N3 | C28 | 132.2° | 1.2° |
| H39 | N3 | C28 | O6 | 179.6° | 175.3° |
| H39 | N3 | C28 | C27 | 1.2° | 4.4° |
| C27 | C26 | C24 | H45 | 120.7° | 121.2° |
| C27 | C26 | C24 | H46 | 120.7° | 121.7° |
| C27 | C26 | C24 | C25 | 170.0° | 69.6° |
| C26 | C27 | C28 | O6 | 37.1° | 32.9° |
| C26 | C27 | C28 | H47 | 120.9° | 119.4° |
| C26 | C27 | C28 | H48 | 120.9° | 122.5° |
| C27 | C26 | C24 | N4 | 50.0° | 56.4° |
| C27 | C26 | C24 | H41 | 70.2° | 173.1° |
| C27 | C26 | H45 | H46 | 117.8° | 119.0° |
| C26 | C27 | H47 | H48 | 117.1° | 120.8° |
| C26 | C27 | C28 | N3 | 142.0° | 147.5° |
| C26 | C24 | C25 | N4 | 120.3° | 124.9° |
| C26 | C24 | C25 | H41 | 119.7° | 117.5° |
| C24 | C26 | C27 | C28 | 97.2° | 79.3° |
| C26 | C24 | N4 | H41 | 119.4° | 116.9° |
| C26 | C24 | N4 | H40 | 52.0° | 83.4° |
| C26 | C24 | C25 | H42 | 180.0° | 64.9° |
| C26 | C24 | C25 | H43 | 60.0° | 55.1° |
| C26 | C24 | C25 | H44 | 60.0° | 175.2° |
| C24 | C26 | H45 | H46 | 117.8° | 118.1° |
| C24 | C26 | C27 | H47 | 23.7° | 161.6° |
| C24 | C26 | C27 | H48 | 141.8° | 42.5° |
| C26 | C24 | N4 | C19 | 128.0° | 99.4° |
| C25 | C24 | N4 | H41 | 119.2° | 117.6° |
| C25 | C24 | N4 | H40 | 69.4° | 151.1° |
| C24 | C25 | H42 | H43 | 120.0° | 120.0° |
| C24 | C25 | H42 | H44 | 120.0° | 120.0° |
| C24 | C25 | H43 | H44 | 120.0° | 120.0° |
| C25 | C24 | C26 | H45 | 49.3° | 169.2° |
| C25 | C24 | C26 | H46 | 69.3° | 52.1° |
| C25 | C24 | N4 | C19 | 110.6° | 26.1° |
| O6 | C28 | C27 | N3 | 179.2° | 179.7° |
| O6 | C28 | C27 | H47 | 158.1° | 86.5° |
| O6 | C28 | C27 | H48 | 83.8° | 155.3° |
| C28 | C27 | C26 | H45 | 23.5° | 41.5° |
| C28 | C27 | C26 | H46 | 142.0° | 159.2° |
| C28 | C27 | H47 | H48 | 117.2° | 119.1° |
| C24 | N4 | H40 | C19 | 180.0° | 177.1° |
| N4 | C24 | C25 | H42 | 59.7° | 60.0° |
| N4 | C24 | C25 | H43 | 60.4° | 180.0° |
| N4 | C24 | C25 | H44 | 179.6° | 60.0° |
| N4 | C24 | C26 | H45 | 70.7° | 64.8° |
| N4 | C24 | C26 | H46 | 170.7° | 178.1° |
| H40 | N4 | C24 | H41 | 171.4° | 33.5° |
| H41 | C24 | C25 | H42 | 60.3° | 177.6° |
| H41 | C24 | C25 | H43 | 179.7° | 62.4° |
| H41 | C24 | C25 | H44 | 59.7° | 57.6° |
| H41 | C24 | C26 | H45 | 169.1° | 51.9° |
| H41 | C24 | C26 | H46 | 50.5° | 65.2° |
| H41 | C24 | N4 | C19 | 8.6° | 143.7° |
| H42 | C25 | H43 | H44 | 120.0° | 120.0° |
| H45 | C26 | C27 | H47 | 144.4° | 77.5° |
| H45 | C26 | C27 | H48 | 97.4° | 163.3° |
| H46 | C26 | C27 | H47 | 97.0° | 40.2° |
| H46 | C26 | C27 | H48 | 21.1° | 79.0° |
| H47 | C27 | C28 | N3 | 21.1° | 93.1° |
| H48 | C27 | C28 | N3 | 97.1° | 25.0° |
