PRD_001047
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.46Å | 1.49Å | |
| C2 | C3 | doub | 1.35Å | 1.33Å | |
| C3 | C4 | sing | 1.46Å | 1.49Å | |
| C4 | C5 | doub | 1.33Å | 1.34Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C7 | C8 | sing | 1.53Å | 1.59Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C9 | C10 | sing | 1.53Å | 1.58Å | |
| C10 | C11 | sing | 1.53Å | 1.58Å | |
| C11 | C12 | sing | 1.53Å | 1.57Å | |
| 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 | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| N1 | C13 | sing | 1.46Å | 1.51Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C13 | C15 | sing | 1.53Å | 1.60Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | O2 | doub | 1.21Å | 1.23Å | |
| C15 | O3 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| N2 | C17 | sing | 1.46Å | 1.47Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | C19 | sing | 1.51Å | 1.55Å | |
| C18 | O4 | doub | 1.21Å | 1.24Å | |
| C19 | C20 | doub | 1.31Å | 1.34Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.59Å | |
| C22 | N3 | sing | 1.48Å | 1.49Å | |
| N2 | H27 | sing | 0.97Å | 1.00Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.08Å | 1.08Å | |
| C20 | H30 | sing | 1.08Å | 1.08Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| N3 | H35 | sing | 0.97Å | 1.00Å | |
| N4 | C23 | sing | 1.49Å | 1.46Å | |
| C26 | C24 | sing | 1.53Å | 1.56Å | |
| C23 | C24 | sing | 1.53Å | 1.57Å | |
| C23 | C27 | sing | 1.53Å | 1.56Å | |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| C28 | C27 | sing | 1.53Å | 1.54Å | |
| C24 | C25 | sing | 1.53Å | 1.57Å | |
| C29 | O5 | doub | 1.21Å | 1.21Å | |
| N4 | H36 | sing | 0.97Å | 1.00Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.40Å | |
| C14 | N2 | sing | 1.35Å | 1.38Å | |
| C18 | N4 | sing | 1.38Å | 1.36Å | |
| N3 | C29 | sing | 1.37Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 112.7° | 120.0° |
| O1 | C1 | N1 | 121.0° | 120.0° |
| C1 | C2 | C3 | 130.2° | 120.0° |
| C1 | C2 | H1 | 114.9° | 120.0° |
| C2 | C1 | N1 | 126.3° | 120.0° |
| C2 | C3 | C4 | 115.2° | 120.0° |
| C3 | C2 | H1 | 114.9° | 120.1° |
| C2 | C3 | H2 | 122.4° | 120.0° |
| C3 | C4 | C5 | 122.2° | 120.0° |
| C4 | C3 | H2 | 122.4° | 120.0° |
| C3 | C4 | H3 | 118.9° | 120.0° |
| C4 | C5 | C6 | 123.0° | 120.0° |
| C5 | C4 | H3 | 118.9° | 120.0° |
| C4 | C5 | H4 | 118.5° | 120.0° |
| C5 | C6 | C7 | 118.6° | 109.5° |
| C6 | C5 | H4 | 118.5° | 120.0° |
| C5 | C6 | H5 | 107.1° | 109.5° |
| C5 | C6 | H6 | 107.1° | 109.5° |
| C6 | C7 | C8 | 106.7° | 109.5° |
| C7 | C6 | H5 | 107.2° | 109.4° |
| C7 | C6 | H6 | 107.1° | 109.5° |
| C6 | C7 | H7 | 110.1° | 109.4° |
| C6 | C7 | H8 | 110.1° | 109.5° |
| C7 | C8 | C9 | 117.0° | 109.5° |
| C8 | C7 | H7 | 110.1° | 109.5° |
| C8 | C7 | H8 | 110.2° | 109.5° |
| C7 | C8 | H9 | 107.6° | 109.4° |
| C7 | C8 | H10 | 107.5° | 109.5° |
| C8 | C9 | C10 | 109.0° | 109.5° |
| C9 | C8 | H9 | 107.5° | 109.5° |
| C9 | C8 | H10 | 107.6° | 109.4° |
| C8 | C9 | H11 | 109.6° | 109.5° |
| C8 | C9 | H12 | 109.6° | 109.4° |
| C9 | C10 | C11 | 111.8° | 109.5° |
| C10 | C9 | H11 | 109.6° | 109.5° |
| C10 | C9 | H12 | 109.6° | 109.5° |
| C9 | C10 | H13 | 108.9° | 109.5° |
| C9 | C10 | H14 | 108.9° | 109.4° |
| C10 | C11 | C12 | 112.3° | 109.5° |
| C11 | C10 | H13 | 108.9° | 109.5° |
| C11 | C10 | H14 | 108.9° | 109.5° |
| C10 | C11 | H15 | 108.8° | 109.5° |
| C10 | C11 | H16 | 108.8° | 109.4° |
| C12 | C11 | H15 | 108.7° | 109.5° |
| C12 | C11 | H16 | 108.7° | 109.5° |
| C11 | C12 | H17 | 109.5° | 109.5° |
| C11 | C12 | H18 | 109.5° | 109.5° |
| C11 | C12 | H19 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.4° | 109.5° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H17 | C12 | H18 | 109.4° | 109.4° |
| H17 | C12 | H19 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| C13 | N1 | H20 | 122.6° | 120.0° |
| N1 | C13 | C14 | 109.9° | 109.5° |
| N1 | C13 | C15 | 113.9° | 109.5° |
| N1 | C13 | H21 | 109.3° | 109.5° |
| C13 | N1 | C1 | 114.9° | 120.0° |
| H20 | N1 | C1 | 122.6° | 120.0° |
| C14 | C13 | C15 | 106.5° | 109.5° |
| C14 | C13 | H21 | 108.9° | 109.5° |
| C13 | C14 | O2 | 118.3° | 120.0° |
| C13 | C14 | N2 | 120.5° | 120.0° |
| C15 | C13 | H21 | 108.2° | 109.4° |
| C13 | C15 | O3 | 113.4° | 109.4° |
| C13 | C15 | C16 | 113.2° | 109.5° |
| C13 | C15 | H22 | 106.5° | 109.5° |
| O2 | C14 | N2 | 121.2° | 120.0° |
| O3 | C15 | C16 | 107.5° | 109.5° |
| O3 | C15 | H22 | 108.7° | 109.5° |
| C15 | O3 | H23 | 109.5° | 114.0° |
| C16 | C15 | H22 | 107.3° | 109.5° |
| C15 | C16 | H24 | 109.5° | 109.4° |
| C15 | C16 | H25 | 109.5° | 109.5° |
| C15 | C16 | H26 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.4° | 109.4° |
| H24 | C16 | H26 | 109.5° | 109.5° |
| H25 | C16 | H26 | 109.5° | 109.5° |
| N2 | C17 | C18 | 114.4° | 109.5° |
| N2 | C17 | C19 | 111.3° | 109.5° |
| C17 | N2 | H27 | 120.8° | 120.1° |
| N2 | C17 | H28 | 107.5° | 109.5° |
| C17 | N2 | C14 | 118.4° | 120.0° |
| C18 | C17 | C19 | 109.7° | 109.3° |
| C17 | C18 | O4 | 119.7° | 121.0° |
| C18 | C17 | H28 | 107.0° | 109.5° |
| C17 | C18 | N4 | 114.7° | 118.1° |
| C17 | C19 | C20 | 125.3° | 119.9° |
| C19 | C17 | H28 | 106.6° | 109.6° |
| C17 | C19 | H29 | 117.3° | 120.0° |
| O4 | C18 | N4 | 125.6° | 121.0° |
| C19 | C20 | C21 | 124.1° | 120.0° |
| C20 | C19 | H29 | 117.3° | 120.0° |
| C19 | C20 | H30 | 118.0° | 119.9° |
| C20 | C21 | C22 | 109.6° | 109.4° |
| C21 | C20 | H30 | 118.0° | 120.0° |
| C20 | C21 | H31 | 109.4° | 109.5° |
| C20 | C21 | H32 | 109.4° | 109.5° |
| C21 | C22 | N3 | 107.0° | 108.7° |
| C22 | C21 | H31 | 109.5° | 109.5° |
| C22 | C21 | H32 | 109.5° | 109.4° |
| C21 | C22 | H33 | 110.1° | 109.6° |
| C21 | C22 | H34 | 110.1° | 109.6° |
| N3 | C22 | H33 | 110.1° | 109.6° |
| N3 | C22 | H34 | 110.1° | 109.6° |
| C22 | N3 | H35 | 117.2° | 122.3° |
| C22 | N3 | C29 | 125.7° | 115.2° |
| H27 | N2 | C14 | 120.8° | 120.0° |
| H31 | C21 | H32 | 109.4° | 109.5° |
| H33 | C22 | H34 | 109.5° | 109.7° |
| H35 | N3 | C29 | 117.2° | 122.4° |
| N4 | C23 | C24 | 109.5° | 109.7° |
| N4 | C23 | C27 | 108.6° | 108.2° |
| C23 | N4 | H36 | 118.6° | 123.4° |
| N4 | C23 | H37 | 108.9° | 109.8° |
| C23 | N4 | C18 | 122.9° | 113.3° |
| C26 | C24 | C23 | 109.5° | 109.4° |
| C26 | C24 | C25 | 107.9° | 109.5° |
| C26 | C24 | H38 | 108.3° | 109.5° |
| C24 | C26 | H42 | 109.5° | 109.5° |
| C24 | C26 | H43 | 109.4° | 109.4° |
| C24 | C26 | H44 | 109.5° | 109.5° |
| C24 | C23 | C27 | 114.4° | 109.7° |
| C23 | C24 | C25 | 114.7° | 109.5° |
| C24 | C23 | H37 | 107.6° | 109.7° |
| C23 | C24 | H38 | 108.2° | 109.5° |
| C23 | C27 | C28 | 107.4° | 109.5° |
| C27 | C23 | H37 | 107.7° | 109.8° |
| C23 | C27 | H45 | 110.0° | 109.4° |
| C23 | C27 | H46 | 110.0° | 109.5° |
| C29 | C28 | C27 | 116.1° | 109.5° |
| C28 | C29 | O5 | 116.9° | 120.6° |
| C29 | C28 | H47 | 107.7° | 109.5° |
| C29 | C28 | H48 | 107.8° | 109.4° |
| C28 | C29 | N3 | 124.0° | 118.7° |
| C28 | C27 | H45 | 110.0° | 109.4° |
| C28 | C27 | H46 | 110.0° | 109.5° |
| C27 | C28 | H47 | 107.8° | 109.5° |
| C27 | C28 | H48 | 107.8° | 109.5° |
| C25 | C24 | H38 | 108.2° | 109.5° |
| C24 | C25 | H39 | 109.5° | 109.5° |
| C24 | C25 | H40 | 109.5° | 109.5° |
| C24 | C25 | H41 | 109.4° | 109.5° |
| O5 | C29 | N3 | 119.1° | 120.6° |
| H36 | N4 | C18 | 118.6° | 123.4° |
| H39 | C25 | H40 | 109.4° | 109.5° |
| H39 | C25 | H41 | 109.5° | 109.4° |
| H40 | C25 | H41 | 109.5° | 109.5° |
| H42 | C26 | H43 | 109.5° | 109.5° |
| H42 | C26 | H44 | 109.5° | 109.5° |
| H43 | C26 | H44 | 109.5° | 109.5° |
| H45 | C27 | H46 | 109.5° | 109.5° |
| H47 | C28 | H48 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 178.7° | 179.8° |
| O1 | C1 | C2 | C3 | 134.8° | 0.0° |
| O1 | C1 | C2 | H1 | 45.2° | 180.0° |
| O1 | C1 | N1 | C13 | 0.0° | 0.0° |
| O1 | C1 | N1 | H20 | 180.0° | 179.9° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 177.4° | 180.0° |
| C1 | C2 | C3 | H2 | 2.6° | 0.0° |
| C2 | C1 | N1 | C13 | 178.7° | 179.7° |
| C2 | C1 | N1 | H20 | 1.3° | 0.3° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 107.1° | 180.0° |
| C2 | C3 | C4 | H3 | 72.9° | 0.1° |
| C3 | C2 | C1 | N1 | 46.5° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 177.6° | 180.0° |
| C4 | C3 | C2 | H1 | 2.5° | 0.0° |
| C3 | C4 | C5 | H4 | 2.4° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 115.8° | 125.0° |
| C5 | C4 | C3 | H2 | 72.9° | 0.0° |
| C4 | C5 | C6 | H5 | 5.5° | 115.0° |
| C4 | C5 | C6 | H6 | 122.9° | 5.0° |
| C5 | C6 | C7 | H5 | 121.3° | 120.0° |
| C5 | C6 | C7 | H6 | 121.3° | 120.1° |
| C5 | C6 | C7 | C8 | 178.0° | 180.0° |
| C6 | C5 | C4 | H3 | 2.4° | 0.0° |
| C5 | C6 | H5 | H6 | 115.8° | 120.0° |
| C5 | C6 | C7 | H7 | 58.5° | 60.0° |
| C5 | C6 | C7 | H8 | 62.4° | 59.9° |
| C6 | C7 | C8 | H7 | 119.5° | 120.0° |
| C6 | C7 | C8 | H8 | 119.5° | 120.1° |
| C6 | C7 | C8 | C9 | 177.8° | 180.0° |
| C7 | C6 | C5 | H4 | 64.2° | 55.0° |
| C7 | C6 | H5 | H6 | 115.8° | 120.0° |
| C6 | C7 | H7 | H8 | 121.3° | 120.0° |
| C6 | C7 | C8 | H9 | 61.1° | 60.0° |
| C6 | C7 | C8 | H10 | 56.7° | 60.0° |
| C7 | C8 | C9 | H9 | 121.1° | 120.0° |
| C7 | C8 | C9 | H10 | 121.1° | 120.0° |
| C7 | C8 | C9 | C10 | 177.0° | 180.0° |
| C8 | C7 | C6 | H5 | 60.7° | 60.0° |
| C8 | C7 | C6 | H6 | 56.7° | 59.9° |
| C8 | C7 | H7 | H8 | 121.3° | 120.0° |
| C7 | C8 | H9 | H10 | 116.6° | 120.0° |
| C7 | C8 | C9 | H11 | 57.0° | 60.0° |
| C7 | C8 | C9 | H12 | 63.1° | 60.0° |
| C8 | C9 | C10 | H11 | 119.9° | 120.0° |
| C8 | C9 | C10 | H12 | 119.9° | 120.0° |
| C8 | C9 | C10 | C11 | 178.2° | 180.0° |
| C9 | C8 | C7 | H7 | 58.3° | 60.0° |
| C9 | C8 | C7 | H8 | 62.6° | 60.0° |
| C9 | C8 | H9 | H10 | 116.6° | 120.0° |
| C8 | C9 | H11 | H12 | 120.2° | 120.0° |
| C8 | C9 | C10 | H13 | 61.5° | 60.0° |
| C8 | C9 | C10 | H14 | 57.8° | 60.0° |
| C9 | C10 | C11 | H13 | 120.3° | 120.0° |
| C9 | C10 | C11 | H14 | 120.4° | 119.9° |
| C9 | C10 | C11 | C12 | 178.6° | 180.0° |
| C10 | C9 | C8 | H9 | 61.9° | 60.0° |
| C10 | C9 | C8 | H10 | 55.9° | 60.0° |
| C10 | C9 | H11 | H12 | 120.2° | 120.0° |
| C9 | C10 | H13 | H14 | 119.0° | 119.9° |
| C9 | C10 | C11 | H15 | 58.2° | 59.9° |
| C9 | C10 | C11 | H16 | 61.0° | 60.0° |
| C10 | C11 | C12 | H15 | 120.4° | 120.1° |
| C10 | C11 | C12 | H16 | 120.4° | 120.0° |
| C11 | C10 | C9 | H11 | 58.2° | 60.0° |
| C11 | C10 | C9 | H12 | 61.9° | 60.0° |
| C11 | C10 | H13 | H14 | 118.9° | 120.1° |
| C10 | C11 | H15 | H16 | 118.7° | 120.0° |
| C10 | C11 | C12 | H17 | 180.0° | 60.0° |
| C10 | C11 | C12 | H18 | 60.0° | 60.0° |
| C10 | C11 | C12 | H19 | 60.0° | 180.0° |
| C12 | C11 | C10 | H13 | 61.0° | 60.0° |
| C12 | C11 | C10 | H14 | 58.3° | 60.1° |
| C12 | C11 | H15 | H16 | 118.7° | 120.0° |
| C11 | C12 | H17 | H18 | 120.0° | 120.0° |
| C11 | C12 | H17 | H19 | 120.0° | 120.0° |
| C11 | C12 | H18 | H19 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 177.4° | 180.0° |
| H1 | C2 | C1 | N1 | 133.5° | 0.2° |
| H2 | C3 | C4 | H3 | 107.1° | 180.0° |
| H3 | C4 | C5 | H4 | 177.6° | 179.9° |
| H4 | C5 | C6 | H5 | 174.5° | 65.0° |
| H4 | C5 | C6 | H6 | 57.1° | 175.0° |
| H5 | C6 | C7 | H7 | 179.8° | 180.0° |
| H5 | C6 | C7 | H8 | 58.9° | 60.1° |
| H6 | C6 | C7 | H7 | 62.8° | 60.1° |
| H6 | C6 | C7 | H8 | 176.3° | NaN° |
| H7 | C7 | C8 | H9 | 179.4° | 180.0° |
| H7 | C7 | C8 | H10 | 62.8° | 60.0° |
| H8 | C7 | C8 | H9 | 58.5° | 60.0° |
| H8 | C7 | C8 | H10 | 176.3° | 179.9° |
| H9 | C8 | C9 | H11 | 178.1° | 180.0° |
| H9 | C8 | C9 | H12 | 58.0° | 60.0° |
| H10 | C8 | C9 | H11 | 64.1° | 60.0° |
| H10 | C8 | C9 | H12 | 175.8° | 180.0° |
| H11 | C9 | C10 | H13 | 178.6° | 180.0° |
| H11 | C9 | C10 | H14 | 62.1° | 60.0° |
| H12 | C9 | C10 | H13 | 58.4° | 60.0° |
| H12 | C9 | C10 | H14 | 177.8° | 180.0° |
| H13 | C10 | C11 | H15 | 178.6° | 180.0° |
| H13 | C10 | C11 | H16 | 59.4° | 60.0° |
| H14 | C10 | C11 | H15 | 62.1° | 60.0° |
| H14 | C10 | C11 | H16 | 178.7° | 180.0° |
| H15 | C11 | C12 | H17 | 59.6° | 179.9° |
| H15 | C11 | C12 | H18 | 179.6° | 60.1° |
| H15 | C11 | C12 | H19 | 60.4° | 59.9° |
| H16 | C11 | C12 | H17 | 59.6° | 60.0° |
| H16 | C11 | C12 | H18 | 60.4° | 179.9° |
| H16 | C11 | C12 | H19 | 179.6° | 60.0° |
| H17 | C12 | H18 | H19 | 120.0° | 120.0° |
| C13 | N1 | H20 | C1 | 180.0° | 180.0° |
| N1 | C13 | C14 | C15 | 123.8° | 120.0° |
| N1 | C13 | C14 | H21 | 119.7° | 120.0° |
| N1 | C13 | C15 | H21 | 121.8° | 120.0° |
| N1 | C13 | C14 | O2 | 4.2° | 20.3° |
| N1 | C13 | C15 | O3 | 95.4° | 55.4° |
| N1 | C13 | C15 | C16 | 27.4° | 64.6° |
| N1 | C13 | C15 | H22 | 145.1° | 175.4° |
| N1 | C13 | C14 | N2 | 175.8° | 159.7° |
| H20 | N1 | C13 | C14 | 115.9° | 25.0° |
| H20 | N1 | C13 | C15 | 3.6° | 95.0° |
| H20 | N1 | C13 | H21 | 124.7° | 145.0° |
| C14 | C13 | C15 | H21 | 116.9° | 120.0° |
| C13 | C14 | O2 | N2 | 180.0° | 180.0° |
| C14 | C13 | C15 | O3 | 25.9° | 64.6° |
| C14 | C13 | C15 | C16 | 148.7° | 175.4° |
| C14 | C13 | C15 | H22 | 93.6° | 55.4° |
| C13 | C14 | N2 | C17 | 178.9° | 174.9° |
| C13 | C14 | N2 | H27 | 1.1° | 5.2° |
| C14 | C13 | N1 | C1 | 64.1° | 155.0° |
| C15 | C13 | C14 | O2 | 119.7° | 99.7° |
| C13 | C15 | O3 | C16 | 125.9° | 120.0° |
| C13 | C15 | O3 | H22 | 118.3° | 119.9° |
| C13 | C15 | C16 | H22 | 117.2° | 120.0° |
| C13 | C15 | O3 | H23 | 180.0° | 60.0° |
| C13 | C15 | C16 | H24 | 180.0° | 67.7° |
| C13 | C15 | C16 | H25 | 60.0° | 172.4° |
| C13 | C15 | C16 | H26 | 60.0° | 52.3° |
| C15 | C13 | N1 | C1 | 176.4° | 85.0° |
| C15 | C13 | C14 | N2 | 60.3° | 80.3° |
| H21 | C13 | C14 | O2 | 123.9° | 140.3° |
| H21 | C13 | C15 | O3 | 142.8° | 175.4° |
| H21 | C13 | C15 | C16 | 94.4° | 55.4° |
| H21 | C13 | C15 | H22 | 23.3° | 64.6° |
| H21 | C13 | N1 | C1 | 55.3° | 35.0° |
| H21 | C13 | C14 | N2 | 56.1° | 39.6° |
| O2 | C14 | N2 | C17 | 1.1° | 5.1° |
| O2 | C14 | N2 | H27 | 178.9° | 174.9° |
| O3 | C15 | C16 | H22 | 116.8° | 120.0° |
| O3 | C15 | C16 | H24 | 54.0° | 52.3° |
| O3 | C15 | C16 | H25 | 174.0° | 67.6° |
| O3 | C15 | C16 | H26 | 66.0° | 172.3° |
| C16 | C15 | O3 | H23 | 54.1° | 180.0° |
| C15 | C16 | H24 | H25 | 120.0° | 119.9° |
| C15 | C16 | H24 | H26 | 120.0° | 120.0° |
| C15 | C16 | H25 | H26 | 120.0° | 120.1° |
| H22 | C15 | O3 | H23 | 61.7° | 60.0° |
| H22 | C15 | C16 | H24 | 62.7° | 172.4° |
| H22 | C15 | C16 | H25 | 57.2° | 52.5° |
| H22 | C15 | C16 | H26 | 177.2° | 67.6° |
| H24 | C16 | H25 | H26 | 120.0° | 120.0° |
| N2 | C17 | C18 | C19 | 125.9° | 119.9° |
| N2 | C17 | C18 | H28 | 119.0° | 120.1° |
| N2 | C17 | C19 | H28 | 116.9° | 120.1° |
| N2 | C17 | C18 | O4 | 4.1° | 100.2° |
| N2 | C17 | C19 | C20 | 84.2° | 40.3° |
| C17 | N2 | H27 | C14 | 180.0° | 179.9° |
| N2 | C17 | C19 | H29 | 95.8° | 139.7° |
| N2 | C17 | C18 | N4 | 176.3° | 79.8° |
| C18 | C17 | C19 | H28 | 115.4° | 120.0° |
| C17 | C18 | O4 | N4 | 179.5° | 179.9° |
| C18 | C17 | C19 | C20 | 43.4° | 79.6° |
| C18 | C17 | N2 | H27 | 24.9° | 25.0° |
| C18 | C17 | C19 | H29 | 136.5° | 100.4° |
| C17 | C18 | N4 | C23 | 179.2° | 179.0° |
| C17 | C18 | N4 | H36 | 0.7° | 1.0° |
| C18 | C17 | N2 | C14 | 155.1° | 155.0° |
| C19 | C17 | C18 | O4 | 121.7° | 139.9° |
| C17 | C19 | C20 | H29 | 180.0° | 180.0° |
| C17 | C19 | C20 | C21 | 177.3° | 179.9° |
| C19 | C17 | N2 | H27 | 100.1° | 94.8° |
| C17 | C19 | C20 | H30 | 2.7° | 0.3° |
| C19 | C17 | N2 | C14 | 79.9° | 85.3° |
| C19 | C17 | C18 | N4 | 57.9° | 40.1° |
| O4 | C18 | C17 | H28 | 123.1° | 19.9° |
| O4 | C18 | N4 | C23 | 1.2° | 0.9° |
| O4 | C18 | N4 | H36 | 178.8° | 179.0° |
| C19 | C20 | C21 | H30 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 130.5° | 129.7° |
| C20 | C19 | C17 | H28 | 158.9° | 160.4° |
| C19 | C20 | C21 | H31 | 10.5° | 9.7° |
| C19 | C20 | C21 | H32 | 109.4° | 110.4° |
| C20 | C21 | C22 | H31 | 120.0° | 120.0° |
| C20 | C21 | C22 | H32 | 120.0° | 120.0° |
| C20 | C21 | C22 | N3 | 81.3° | 60.3° |
| C21 | C20 | C19 | H29 | 2.7° | 0.1° |
| C20 | C21 | H31 | H32 | 119.9° | 120.1° |
| C20 | C21 | C22 | H33 | 159.0° | 180.0° |
| C20 | C21 | C22 | H34 | 38.3° | 59.5° |
| C21 | C22 | N3 | H33 | 119.6° | 119.7° |
| C21 | C22 | N3 | H34 | 119.6° | 119.8° |
| C22 | C21 | C20 | H30 | 49.5° | 50.5° |
| C22 | C21 | H31 | H32 | 120.0° | 120.0° |
| C21 | C22 | H33 | H34 | 121.1° | 120.5° |
| C21 | C22 | N3 | H35 | 85.3° | 82.3° |
| C21 | C22 | N3 | C29 | 94.7° | 97.5° |
| N3 | C22 | C21 | H31 | 38.7° | 59.7° |
| N3 | C22 | C21 | H32 | 158.6° | 179.7° |
| N3 | C22 | H33 | H34 | 121.1° | 120.4° |
| C22 | N3 | H35 | C29 | 180.0° | 179.9° |
| C22 | N3 | C29 | C28 | 2.1° | 179.7° |
| C22 | N3 | C29 | O5 | 179.7° | 0.2° |
| H27 | N2 | C17 | H28 | 143.6° | 145.0° |
| H28 | C17 | C19 | H29 | 21.1° | 19.6° |
| H28 | C17 | N2 | C14 | 36.4° | 34.9° |
| H28 | C17 | C18 | N4 | 57.3° | 160.1° |
| H29 | C19 | C20 | H30 | 177.3° | 179.7° |
| H30 | C20 | C21 | H31 | 169.5° | 170.5° |
| H30 | C20 | C21 | H32 | 70.5° | 69.4° |
| H31 | C21 | C22 | H33 | 80.9° | 60.0° |
| H31 | C21 | C22 | H34 | 158.3° | 179.5° |
| H32 | C21 | C22 | H33 | 39.0° | 60.0° |
| H32 | C21 | C22 | H34 | 81.7° | 60.5° |
| H33 | C22 | N3 | H35 | 34.3° | 37.4° |
| H33 | C22 | N3 | C29 | 145.7° | 142.8° |
| H34 | C22 | N3 | H35 | 155.1° | 157.9° |
| H34 | C22 | N3 | C29 | 24.9° | 22.3° |
| H35 | N3 | C29 | C28 | 177.9° | 0.4° |
| H35 | N3 | C29 | O5 | 0.3° | 179.7° |
| N4 | C23 | C24 | C26 | 82.7° | 169.6° |
| N4 | C23 | C24 | C27 | 122.1° | 118.7° |
| N4 | C23 | C24 | H37 | 118.2° | 120.6° |
| N4 | C23 | C27 | H37 | 117.8° | 119.7° |
| N4 | C23 | C27 | C28 | 35.6° | 50.0° |
| N4 | C23 | C24 | C25 | 38.7° | 49.6° |
| C23 | N4 | H36 | C18 | 180.0° | 180.0° |
| N4 | C23 | C24 | H38 | 159.5° | 70.4° |
| N4 | C23 | C27 | H45 | 155.3° | 69.9° |
| N4 | C23 | C27 | H46 | 84.1° | 170.1° |
| C26 | C24 | C23 | C25 | 121.4° | 120.0° |
| C26 | C24 | C23 | H38 | 117.8° | 120.0° |
| C26 | C24 | C23 | C27 | 155.2° | 50.9° |
| C26 | C24 | C25 | H38 | 117.0° | 120.1° |
| C26 | C24 | C23 | H37 | 35.5° | 69.7° |
| C26 | C24 | C25 | H39 | 180.0° | 25.3° |
| C26 | C24 | C25 | H40 | 60.0° | 94.7° |
| C26 | C24 | C25 | H41 | 60.0° | 145.3° |
| C24 | C26 | H42 | H43 | 120.0° | 119.9° |
| C24 | C26 | H42 | H44 | 120.0° | 120.1° |
| C24 | C26 | H43 | H44 | 120.0° | 120.0° |
| C24 | C23 | C27 | H37 | 119.6° | 120.6° |
| C24 | C23 | C27 | C28 | 158.2° | 69.6° |
| C23 | C24 | C25 | H38 | 120.8° | 120.0° |
| C24 | C23 | N4 | H36 | 77.1° | 128.2° |
| C23 | C24 | C25 | H39 | 57.7° | 94.7° |
| C23 | C24 | C25 | H40 | 177.7° | 145.4° |
| C23 | C24 | C25 | H41 | 62.3° | 25.3° |
| C23 | C24 | C26 | H42 | 180.0° | 53.4° |
| C23 | C24 | C26 | H43 | 60.0° | 173.4° |
| C23 | C24 | C26 | H44 | 60.0° | 66.6° |
| C24 | C23 | C27 | H45 | 82.1° | 170.4° |
| C24 | C23 | C27 | H46 | 38.5° | 50.4° |
| C24 | C23 | N4 | C18 | 102.9° | 51.9° |
| C23 | C27 | C28 | C29 | 121.1° | 79.1° |
| C23 | C27 | C28 | H45 | 119.7° | 120.0° |
| C23 | C27 | C28 | H46 | 119.7° | 120.1° |
| C27 | C23 | C24 | C25 | 83.4° | 69.1° |
| C27 | C23 | N4 | H36 | 48.4° | 8.5° |
| C27 | C23 | C24 | H38 | 37.4° | 170.9° |
| C23 | C27 | H45 | H46 | 120.9° | 120.0° |
| C23 | C27 | C28 | H47 | 118.0° | 160.9° |
| C23 | C27 | C28 | H48 | 0.2° | 40.9° |
| C27 | C23 | N4 | C18 | 131.6° | 171.5° |
| C29 | C28 | C27 | H47 | 120.9° | 120.0° |
| C29 | C28 | C27 | H48 | 120.9° | 120.0° |
| C28 | C29 | O5 | N3 | 178.3° | 179.9° |
| C29 | C28 | C27 | H45 | 119.2° | 40.8° |
| C29 | C28 | C27 | H46 | 1.4° | 160.8° |
| C29 | C28 | H47 | H48 | 117.0° | 120.0° |
| C27 | C28 | C29 | O5 | 7.1° | 16.3° |
| C28 | C27 | C23 | H37 | 82.2° | 169.8° |
| C28 | C27 | H45 | H46 | 121.0° | 120.0° |
| C27 | C28 | H47 | H48 | 117.0° | 120.0° |
| C27 | C28 | C29 | N3 | 174.7° | 163.8° |
| C25 | C24 | C23 | H37 | 157.0° | 170.3° |
| C24 | C25 | H39 | H40 | 120.0° | 120.0° |
| C24 | C25 | H39 | H41 | 120.0° | 120.0° |
| C24 | C25 | H40 | H41 | 120.0° | 120.0° |
| C25 | C24 | C26 | H42 | 54.6° | 173.4° |
| C25 | C24 | C26 | H43 | 174.6° | 66.7° |
| C25 | C24 | C26 | H44 | 65.4° | 53.3° |
| O5 | C29 | C28 | H47 | 113.9° | 103.8° |
| O5 | C29 | C28 | H48 | 128.1° | 136.3° |
| H36 | N4 | C23 | H37 | 165.5° | 111.2° |
| H37 | C23 | C24 | H38 | 82.3° | 50.3° |
| H37 | C23 | C27 | H45 | 37.4° | 49.8° |
| H37 | C23 | C27 | H46 | 158.1° | 70.2° |
| H37 | C23 | N4 | C18 | 14.5° | 68.8° |
| H38 | C24 | C25 | H39 | 63.0° | 145.3° |
| H38 | C24 | C25 | H40 | 56.9° | 25.4° |
| H38 | C24 | C25 | H41 | 177.0° | 94.7° |
| H38 | C24 | C26 | H42 | 62.3° | 66.6° |
| H38 | C24 | C26 | H43 | 57.7° | 53.4° |
| H38 | C24 | C26 | H44 | 177.7° | 173.3° |
| H39 | C25 | H40 | H41 | 120.0° | 120.0° |
| H42 | C26 | H43 | H44 | 120.0° | 120.0° |
| H45 | C27 | C28 | H47 | 1.7° | 79.2° |
| H45 | C27 | C28 | H48 | 119.8° | 160.8° |
| H46 | C27 | C28 | H47 | 122.4° | 40.8° |
| H46 | C27 | C28 | H48 | 119.5° | 79.2° |
| H47 | C28 | C29 | N3 | 64.3° | 76.1° |
| H48 | C28 | C29 | N3 | 53.8° | 43.8° |
