PRD_000786
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | C5 | sing | 1.53Å | 1.57Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | C7 | sing | 1.53Å | 1.52Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.46Å | 1.45Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | O4 | doub | 1.21Å | 1.24Å | |
| C11 | O5 | sing | 1.34Å | 1.26Å | |
| O5 | H17 | sing | 0.97Å | 0.95Å | |
| N3 | C12 | sing | 1.46Å | 1.46Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C14 | sing | 1.53Å | 1.58Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | O6 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | O7 | doub | 1.21Å | 1.23Å | |
| N4 | C20 | sing | 1.47Å | 1.48Å | |
| N4 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | sing | 1.54Å | 1.53Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | C21 | sing | 1.55Å | 1.51Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.55Å | 1.52Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| O8 | C19 | sing | 1.43Å | 1.42Å | |
| C22 | O8 | sing | 1.43Å | 1.43Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | O9 | sing | 1.43Å | 1.22Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | N5 | sing | 1.46Å | 1.48Å | |
| N5 | H42 | sing | 0.97Å | 1.00Å | |
| O9 | H43 | sing | 0.97Å | 0.95Å | |
| C27 | C26 | sing | 1.53Å | 1.54Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | O11 | doub | 1.21Å | 1.25Å | |
| C28 | O10 | sing | 1.34Å | 1.25Å | |
| O10 | H47 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| C9 | N3 | sing | 1.35Å | 1.33Å | |
| C13 | N4 | sing | 1.35Å | 1.35Å | |
| C17 | N5 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.0° | 119.9° |
| O1 | C1 | N1 | 122.5° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 115.4° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| C3 | N1 | H4 | 118.6° | 119.9° |
| N1 | C3 | C4 | 111.5° | 109.5° |
| N1 | C3 | C5 | 112.1° | 109.5° |
| N1 | C3 | H5 | 108.0° | 109.4° |
| C3 | N1 | C1 | 122.9° | 120.0° |
| H4 | N1 | C1 | 118.5° | 120.0° |
| C4 | C3 | C5 | 110.9° | 109.5° |
| C4 | C3 | H5 | 107.1° | 109.5° |
| C3 | C4 | O2 | 120.8° | 120.0° |
| C3 | C4 | N2 | 116.5° | 120.0° |
| C5 | C3 | H5 | 106.9° | 109.5° |
| C3 | C5 | C6 | 110.3° | 109.4° |
| C3 | C5 | C7 | 111.8° | 109.5° |
| C3 | C5 | H6 | 107.6° | 109.5° |
| O2 | C4 | N2 | 122.7° | 120.0° |
| C6 | C5 | C7 | 110.5° | 109.4° |
| C6 | C5 | H6 | 108.3° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.4° | 109.4° |
| C5 | C6 | H9 | 109.5° | 109.4° |
| C7 | C5 | H6 | 108.2° | 109.5° |
| C5 | C7 | H10 | 109.5° | 109.4° |
| C5 | C7 | H11 | 109.5° | 109.5° |
| C5 | C7 | H12 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H9 | 109.4° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.4° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| C8 | N2 | H13 | 119.3° | 120.0° |
| N2 | C8 | C9 | 109.7° | 109.5° |
| N2 | C8 | C10 | 110.3° | 109.5° |
| N2 | C8 | H14 | 108.5° | 109.5° |
| C8 | N2 | C4 | 121.5° | 120.0° |
| H13 | N2 | C4 | 119.3° | 119.9° |
| C9 | C8 | C10 | 113.3° | 109.5° |
| C9 | C8 | H14 | 107.4° | 109.5° |
| C8 | C9 | O3 | 121.3° | 120.0° |
| C8 | C9 | N3 | 115.7° | 120.0° |
| C10 | C8 | H14 | 107.5° | 109.5° |
| C8 | C10 | C11 | 112.6° | 109.5° |
| C8 | C10 | H15 | 108.7° | 109.4° |
| C8 | C10 | H16 | 108.7° | 109.5° |
| O3 | C9 | N3 | 122.9° | 120.0° |
| C11 | C10 | H15 | 108.7° | 109.5° |
| C11 | C10 | H16 | 108.7° | 109.5° |
| C10 | C11 | O4 | 118.5° | 120.0° |
| C10 | C11 | O5 | 120.6° | 120.0° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| O4 | C11 | O5 | 121.0° | 120.0° |
| C11 | O5 | H17 | 109.5° | 117.0° |
| C12 | N3 | H18 | 118.6° | 120.0° |
| N3 | C12 | C13 | 109.2° | 109.5° |
| N3 | C12 | C14 | 112.2° | 109.5° |
| N3 | C12 | H19 | 109.1° | 109.5° |
| C12 | N3 | C9 | 122.8° | 120.0° |
| H18 | N3 | C9 | 118.6° | 120.0° |
| C13 | C12 | C14 | 110.6° | 109.5° |
| C13 | C12 | H19 | 108.0° | 109.4° |
| C12 | C13 | O6 | 120.6° | 120.0° |
| C12 | C13 | N4 | 117.1° | 120.0° |
| C14 | C12 | H19 | 107.6° | 109.5° |
| C12 | C14 | C15 | 111.7° | 109.5° |
| C12 | C14 | C16 | 111.8° | 109.5° |
| C12 | C14 | H20 | 107.2° | 109.4° |
| O6 | C13 | N4 | 122.3° | 120.0° |
| C15 | C14 | C16 | 110.3° | 109.5° |
| C15 | C14 | H20 | 107.7° | 109.5° |
| C14 | C15 | H21 | 109.5° | 109.5° |
| C14 | C15 | H22 | 109.4° | 109.5° |
| C14 | C15 | H23 | 109.5° | 109.5° |
| C16 | C14 | H20 | 107.9° | 109.5° |
| C14 | C16 | H24 | 109.5° | 109.5° |
| C14 | C16 | H25 | 109.5° | 109.5° |
| C14 | C16 | H26 | 109.5° | 109.5° |
| H21 | C15 | H22 | 109.5° | 109.4° |
| H21 | C15 | H23 | 109.4° | 109.5° |
| H22 | C15 | H23 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.4° |
| H24 | C16 | H26 | 109.5° | 109.5° |
| H25 | C16 | H26 | 109.4° | 109.5° |
| O7 | C17 | C18 | 120.4° | 120.0° |
| O7 | C17 | N5 | 123.8° | 120.0° |
| C20 | N4 | C18 | 108.1° | 108.7° |
| N4 | C20 | C21 | 106.0° | 104.9° |
| N4 | C20 | H29 | 110.3° | 110.3° |
| N4 | C20 | H30 | 110.3° | 110.3° |
| C20 | N4 | C13 | 126.4° | 125.7° |
| N4 | C18 | C17 | 114.8° | 109.9° |
| N4 | C18 | C19 | 106.0° | 107.3° |
| N4 | C18 | H27 | 109.3° | 109.9° |
| C18 | N4 | C13 | 124.9° | 125.6° |
| C17 | C18 | C19 | 109.1° | 109.9° |
| C17 | C18 | H27 | 108.9° | 109.9° |
| C18 | C17 | N5 | 115.8° | 120.0° |
| C19 | C18 | H27 | 108.6° | 110.0° |
| C18 | C19 | C21 | 105.4° | 102.9° |
| C18 | C19 | H28 | 110.6° | 110.7° |
| C18 | C19 | O8 | 107.1° | 110.7° |
| C21 | C19 | H28 | 110.8° | 110.7° |
| C19 | C21 | C20 | 102.0° | 101.7° |
| C19 | C21 | H31 | 111.3° | 111.0° |
| C19 | C21 | H32 | 111.3° | 111.0° |
| C21 | C19 | O8 | 110.5° | 110.7° |
| H28 | C19 | O8 | 112.1° | 110.8° |
| C21 | C20 | H29 | 110.3° | 110.4° |
| C21 | C20 | H30 | 110.3° | 110.3° |
| C20 | C21 | H31 | 111.3° | 111.1° |
| C20 | C21 | H32 | 111.3° | 110.8° |
| H29 | C20 | H30 | 109.5° | 110.4° |
| H31 | C21 | H32 | 109.5° | 110.9° |
| C19 | O8 | C22 | 115.3° | 114.0° |
| O8 | C22 | C24 | 109.0° | 109.5° |
| O8 | C22 | H33 | 109.1° | 109.5° |
| O8 | C22 | C23 | 111.0° | 109.5° |
| C24 | C22 | H33 | 108.0° | 109.5° |
| C24 | C22 | C23 | 111.8° | 109.5° |
| C22 | C24 | H37 | 109.5° | 109.5° |
| C22 | C24 | H38 | 109.5° | 109.5° |
| C22 | C24 | H39 | 109.5° | 109.4° |
| H33 | C22 | C23 | 107.9° | 109.4° |
| C22 | C23 | H34 | 109.5° | 109.5° |
| C22 | C23 | H35 | 109.5° | 109.5° |
| C22 | C23 | H36 | 109.5° | 109.5° |
| H34 | C23 | H35 | 109.5° | 109.5° |
| H34 | C23 | H36 | 109.4° | 109.4° |
| H35 | C23 | H36 | 109.5° | 109.5° |
| H37 | C24 | H38 | 109.4° | 109.5° |
| H37 | C24 | H39 | 109.5° | 109.5° |
| H38 | C24 | H39 | 109.4° | 109.5° |
| O9 | C25 | C26 | 120.8° | 109.5° |
| O9 | C25 | H40 | 106.6° | 109.4° |
| O9 | C25 | H41 | 106.5° | 109.5° |
| C25 | O9 | H43 | 109.5° | 114.1° |
| C26 | C25 | H40 | 106.6° | 109.5° |
| C26 | C25 | H41 | 106.6° | 109.5° |
| C25 | C26 | N5 | 113.0° | 109.5° |
| C25 | C26 | C27 | 108.4° | 109.4° |
| C25 | C26 | H44 | 108.2° | 109.5° |
| H40 | C25 | H41 | 109.5° | 109.5° |
| C26 | N5 | H42 | 118.2° | 120.0° |
| N5 | C26 | C27 | 110.2° | 109.5° |
| N5 | C26 | H44 | 108.8° | 109.5° |
| C26 | N5 | C17 | 123.6° | 120.0° |
| H42 | N5 | C17 | 118.2° | 120.0° |
| C27 | C26 | H44 | 108.0° | 109.4° |
| C26 | C27 | C28 | 112.9° | 109.4° |
| C26 | C27 | H45 | 108.6° | 109.5° |
| C26 | C27 | H46 | 108.6° | 109.5° |
| C28 | C27 | H45 | 108.6° | 109.5° |
| C28 | C27 | H46 | 108.6° | 109.5° |
| C27 | C28 | O11 | 118.7° | 120.1° |
| C27 | C28 | O10 | 118.7° | 120.0° |
| H45 | C27 | H46 | 109.5° | 109.5° |
| O11 | C28 | O10 | 122.6° | 120.0° |
| C28 | O10 | H47 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 164.2° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 18.2° | 0.0° |
| O1 | C1 | N1 | H4 | 161.8° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 178.0° | 179.7° |
| C2 | C1 | N1 | H4 | 2.0° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 164.2° | 179.7° |
| H2 | C2 | C1 | N1 | 44.2° | 59.7° |
| H3 | C2 | C1 | N1 | 75.8° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 125.7° | 120.0° |
| N1 | C3 | C4 | H5 | 118.0° | 120.0° |
| N1 | C3 | C5 | H5 | 118.2° | 119.9° |
| N1 | C3 | C4 | O2 | 21.5° | 0.0° |
| N1 | C3 | C5 | C6 | 42.1° | 60.0° |
| N1 | C3 | C5 | C7 | 81.3° | 60.0° |
| N1 | C3 | C5 | H6 | 160.1° | 180.0° |
| N1 | C3 | C4 | N2 | 157.8° | 180.0° |
| H4 | N1 | C3 | C4 | 52.1° | 25.0° |
| H4 | N1 | C3 | C5 | 72.9° | 95.0° |
| H4 | N1 | C3 | H5 | 169.6° | 145.0° |
| C4 | C3 | C5 | H5 | 116.5° | 120.0° |
| C3 | C4 | O2 | N2 | 179.3° | 180.0° |
| C4 | C3 | C5 | C6 | 167.5° | 180.0° |
| C4 | C3 | C5 | C7 | 44.1° | 60.0° |
| C4 | C3 | C5 | H6 | 74.6° | 60.0° |
| C3 | C4 | N2 | C8 | 173.7° | 175.1° |
| C3 | C4 | N2 | H13 | 6.3° | 4.9° |
| C4 | C3 | N1 | C1 | 127.9° | 155.0° |
| C5 | C3 | C4 | O2 | 104.2° | 120.0° |
| C3 | C5 | C6 | C7 | 124.1° | 120.0° |
| C3 | C5 | C6 | H6 | 117.5° | 120.0° |
| C3 | C5 | C7 | H6 | 118.3° | 120.0° |
| C3 | C5 | C6 | H7 | 180.0° | 60.0° |
| C3 | C5 | C6 | H8 | 60.0° | 180.0° |
| C3 | C5 | C6 | H9 | 60.0° | 60.1° |
| C3 | C5 | C7 | H10 | 180.0° | 60.0° |
| C3 | C5 | C7 | H11 | 60.0° | 180.0° |
| C3 | C5 | C7 | H12 | 60.0° | 59.9° |
| C5 | C3 | N1 | C1 | 107.1° | 85.0° |
| C5 | C3 | C4 | N2 | 76.4° | 60.0° |
| H5 | C3 | C4 | O2 | 139.5° | 120.0° |
| H5 | C3 | C5 | C6 | 76.1° | 60.0° |
| H5 | C3 | C5 | C7 | 160.5° | 179.9° |
| H5 | C3 | C5 | H6 | 41.9° | 60.0° |
| H5 | C3 | N1 | C1 | 10.4° | 35.0° |
| H5 | C3 | C4 | N2 | 39.9° | 60.0° |
| O2 | C4 | N2 | C8 | 5.7° | 4.9° |
| O2 | C4 | N2 | H13 | 174.3° | 175.1° |
| C6 | C5 | C7 | H6 | 118.4° | 120.0° |
| C5 | C6 | H7 | H8 | 120.0° | 120.0° |
| C5 | C6 | H7 | H9 | 120.0° | 120.0° |
| C5 | C6 | H8 | H9 | 120.0° | 120.0° |
| C6 | C5 | C7 | H10 | 56.8° | 180.0° |
| C6 | C5 | C7 | H11 | 63.2° | 60.0° |
| C6 | C5 | C7 | H12 | 176.8° | 60.0° |
| C7 | C5 | C6 | H7 | 55.8° | 60.0° |
| C7 | C5 | C6 | H8 | 175.8° | 60.0° |
| C7 | C5 | C6 | H9 | 64.1° | 180.0° |
| C5 | C7 | H10 | H11 | 120.0° | 120.0° |
| C5 | C7 | H10 | H12 | 120.0° | 120.0° |
| C5 | C7 | H11 | H12 | 120.0° | 120.1° |
| H6 | C5 | C6 | H7 | 62.5° | 180.0° |
| H6 | C5 | C6 | H8 | 57.5° | 60.0° |
| H6 | C5 | C6 | H9 | 177.5° | 59.9° |
| H6 | C5 | C7 | H10 | 61.7° | 60.0° |
| H6 | C5 | C7 | H11 | 178.3° | 60.0° |
| H6 | C5 | C7 | H12 | 58.3° | 179.9° |
| H7 | C6 | H8 | H9 | 120.0° | 120.0° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
| C8 | N2 | H13 | C4 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 123.8° | 120.0° |
| N2 | C8 | C9 | H14 | 117.7° | 120.0° |
| N2 | C8 | C10 | H14 | 118.1° | 120.0° |
| N2 | C8 | C9 | O3 | 47.2° | 0.0° |
| N2 | C8 | C10 | C11 | 69.7° | 65.1° |
| N2 | C8 | C10 | H15 | 50.8° | 54.9° |
| N2 | C8 | C10 | H16 | 169.9° | 174.9° |
| N2 | C8 | C9 | N3 | 130.9° | 180.0° |
| H13 | N2 | C8 | C9 | 79.6° | 95.1° |
| H13 | N2 | C8 | C10 | 46.0° | 24.9° |
| H13 | N2 | C8 | H14 | 163.4° | 144.9° |
| C9 | C8 | C10 | H14 | 118.5° | 120.0° |
| C8 | C9 | O3 | N3 | 178.0° | 179.9° |
| C9 | C8 | C10 | C11 | 166.9° | 174.9° |
| C9 | C8 | C10 | H15 | 72.6° | 65.1° |
| C9 | C8 | C10 | H16 | 46.4° | 54.9° |
| C8 | C9 | N3 | C12 | 177.6° | 180.0° |
| C8 | C9 | N3 | H18 | 2.4° | 0.0° |
| C9 | C8 | N2 | C4 | 100.5° | 84.9° |
| C10 | C8 | C9 | O3 | 76.6° | 120.0° |
| C8 | C10 | C11 | H15 | 120.5° | 120.0° |
| C8 | C10 | C11 | H16 | 120.5° | 120.0° |
| C8 | C10 | H15 | H16 | 118.6° | 120.0° |
| C8 | C10 | C11 | O4 | 44.5° | 5.7° |
| C8 | C10 | C11 | O5 | 136.5° | 174.3° |
| C10 | C8 | N2 | C4 | 134.0° | 155.1° |
| C10 | C8 | C9 | N3 | 105.3° | 60.0° |
| H14 | C8 | C9 | O3 | 164.8° | 120.0° |
| H14 | C8 | C10 | C11 | 48.4° | 54.9° |
| H14 | C8 | C10 | H15 | 168.9° | 174.9° |
| H14 | C8 | C10 | H16 | 72.1° | 65.1° |
| H14 | C8 | N2 | C4 | 16.6° | 35.1° |
| H14 | C8 | C9 | N3 | 13.2° | 60.0° |
| O3 | C9 | N3 | C12 | 0.4° | 0.1° |
| O3 | C9 | N3 | H18 | 179.5° | 180.0° |
| C11 | C10 | H15 | H16 | 118.5° | 120.0° |
| C10 | C11 | O4 | O5 | 178.9° | 179.9° |
| C10 | C11 | O5 | H17 | 178.9° | 180.0° |
| H15 | C10 | C11 | O4 | 165.0° | 125.7° |
| H15 | C10 | C11 | O5 | 16.1° | 54.3° |
| H16 | C10 | C11 | O4 | 76.0° | 114.4° |
| H16 | C10 | C11 | O5 | 103.0° | 65.7° |
| O4 | C11 | O5 | H17 | 0.0° | 0.1° |
| C12 | N3 | H18 | C9 | 180.0° | 180.0° |
| N3 | C12 | C13 | C14 | 124.0° | 120.0° |
| N3 | C12 | C13 | H19 | 118.6° | 120.0° |
| N3 | C12 | C14 | H19 | 120.0° | 120.0° |
| N3 | C12 | C13 | O6 | 24.8° | 35.8° |
| N3 | C12 | C14 | C15 | 67.4° | 177.9° |
| N3 | C12 | C14 | C16 | 56.8° | 57.9° |
| N3 | C12 | C14 | H20 | 174.9° | 62.2° |
| N3 | C12 | C13 | N4 | 153.8° | 144.3° |
| H18 | N3 | C12 | C13 | 50.4° | 25.1° |
| H18 | N3 | C12 | C14 | 72.6° | 95.0° |
| H18 | N3 | C12 | H19 | 168.3° | 145.0° |
| C13 | C12 | C14 | H19 | 117.8° | 120.0° |
| C12 | C13 | O6 | N4 | 178.6° | 180.0° |
| C13 | C12 | C14 | C15 | 170.4° | 62.1° |
| C13 | C12 | C14 | C16 | 65.4° | 177.9° |
| C13 | C12 | C14 | H20 | 52.7° | 57.9° |
| C12 | C13 | N4 | C20 | 9.4° | 4.5° |
| C12 | C13 | N4 | C18 | 179.5° | 175.2° |
| C13 | C12 | N3 | C9 | 129.6° | 154.9° |
| C14 | C12 | C13 | O6 | 99.1° | 84.2° |
| C12 | C14 | C15 | C16 | 125.0° | 120.0° |
| C12 | C14 | C15 | H20 | 117.5° | 120.0° |
| C12 | C14 | C16 | H20 | 117.6° | 120.0° |
| C12 | C14 | C15 | H21 | 180.0° | 64.1° |
| C12 | C14 | C15 | H22 | 60.0° | 176.0° |
| C12 | C14 | C15 | H23 | 60.0° | 55.9° |
| C12 | C14 | C16 | H24 | 180.0° | 60.0° |
| C12 | C14 | C16 | H25 | 60.0° | 180.0° |
| C12 | C14 | C16 | H26 | 60.0° | 60.0° |
| C14 | C12 | N3 | C9 | 107.4° | 85.0° |
| C14 | C12 | C13 | N4 | 82.2° | 95.7° |
| H19 | C12 | C13 | O6 | 143.4° | 155.8° |
| H19 | C12 | C14 | C15 | 52.6° | 57.9° |
| H19 | C12 | C14 | C16 | 176.8° | 62.1° |
| H19 | C12 | C14 | H20 | 65.1° | 177.8° |
| H19 | C12 | N3 | C9 | 11.7° | 35.0° |
| H19 | C12 | C13 | N4 | 35.3° | 24.3° |
| O6 | C13 | N4 | C20 | 169.2° | 175.5° |
| O6 | C13 | N4 | C18 | 1.9° | 4.8° |
| C15 | C14 | C16 | H20 | 117.4° | 120.0° |
| C14 | C15 | H21 | H22 | 120.0° | 120.0° |
| C14 | C15 | H21 | H23 | 120.0° | 120.0° |
| C14 | C15 | H22 | H23 | 120.0° | 120.1° |
| C15 | C14 | C16 | H24 | 55.0° | 180.0° |
| C15 | C14 | C16 | H25 | 65.0° | 60.0° |
| C15 | C14 | C16 | H26 | 175.0° | 60.0° |
| C16 | C14 | C15 | H21 | 55.0° | 55.9° |
| C16 | C14 | C15 | H22 | 175.0° | 64.1° |
| C16 | C14 | C15 | H23 | 65.0° | 175.9° |
| C14 | C16 | H24 | H25 | 120.0° | 120.0° |
| C14 | C16 | H24 | H26 | 120.0° | 120.0° |
| C14 | C16 | H25 | H26 | 120.0° | 120.0° |
| H20 | C14 | C15 | H21 | 62.5° | 175.9° |
| H20 | C14 | C15 | H22 | 57.5° | 56.0° |
| H20 | C14 | C15 | H23 | 177.5° | 64.1° |
| H20 | C14 | C16 | H24 | 62.3° | 59.9° |
| H20 | C14 | C16 | H25 | 177.6° | 60.0° |
| H20 | C14 | C16 | H26 | 57.7° | 180.0° |
| H21 | C15 | H22 | H23 | 120.0° | 120.0° |
| H24 | C16 | H25 | H26 | 120.0° | 120.0° |
| O7 | C17 | C18 | N4 | 41.2° | 18.5° |
| O7 | C17 | C18 | N5 | 178.2° | 180.0° |
| O7 | C17 | C18 | C19 | 77.6° | 99.2° |
| O7 | C17 | C18 | H27 | 164.1° | 139.6° |
| O7 | C17 | N5 | C26 | 4.0° | 0.1° |
| O7 | C17 | N5 | H42 | 176.0° | 180.0° |
| C20 | N4 | C18 | C13 | 172.5° | 179.8° |
| C20 | N4 | C18 | C17 | 119.6° | 118.6° |
| C20 | N4 | C18 | C19 | 0.8° | 0.8° |
| C20 | N4 | C18 | H27 | 117.7° | 120.4° |
| N4 | C20 | C21 | C19 | 33.5° | 36.7° |
| N4 | C20 | C21 | H29 | 119.5° | 118.9° |
| N4 | C20 | C21 | H30 | 119.4° | 118.8° |
| N4 | C20 | H29 | H30 | 121.6° | 122.2° |
| N4 | C20 | C21 | H31 | 85.3° | 154.9° |
| N4 | C20 | C21 | H32 | 152.3° | 81.3° |
| N4 | C18 | C17 | C19 | 118.7° | 117.8° |
| N4 | C18 | C17 | H27 | 122.9° | 121.1° |
| N4 | C18 | C19 | H27 | 117.4° | 119.5° |
| N4 | C18 | C19 | C21 | 22.1° | 22.2° |
| N4 | C18 | C19 | H28 | 141.9° | 96.2° |
| C18 | N4 | C20 | C21 | 20.7° | 23.8° |
| C18 | N4 | C20 | H29 | 98.8° | 142.8° |
| C18 | N4 | C20 | H30 | 140.2° | 94.9° |
| N4 | C18 | C19 | O8 | 95.7° | 140.5° |
| N4 | C18 | C17 | N5 | 140.6° | 161.5° |
| C17 | C18 | C19 | H27 | 118.5° | 121.1° |
| C17 | C18 | C19 | C21 | 102.0° | 141.6° |
| C17 | C18 | C19 | H28 | 17.8° | 23.2° |
| C17 | C18 | C19 | O8 | 140.2° | 100.0° |
| C18 | C17 | N5 | C26 | 174.1° | 180.0° |
| C18 | C17 | N5 | H42 | 5.9° | 0.1° |
| C17 | C18 | N4 | C13 | 67.9° | 61.7° |
| C18 | C19 | C21 | H28 | 119.7° | 118.3° |
| C18 | C19 | C21 | O8 | 115.4° | 118.4° |
| C18 | C19 | H28 | O8 | 119.4° | 123.2° |
| C18 | C19 | C21 | C20 | 33.8° | 35.3° |
| C18 | C19 | C21 | H31 | 85.0° | 153.5° |
| C18 | C19 | C21 | H32 | 152.5° | 82.6° |
| C18 | C19 | O8 | C22 | 175.6° | 150.0° |
| C19 | C18 | N4 | C13 | 171.7° | 178.9° |
| C19 | C18 | C17 | N5 | 100.6° | 80.7° |
| H27 | C18 | C19 | C21 | 139.4° | 97.3° |
| H27 | C18 | C19 | H28 | 100.7° | 144.3° |
| H27 | C18 | C19 | O8 | 21.7° | 21.1° |
| H27 | C18 | N4 | C13 | 54.8° | 59.4° |
| H27 | C18 | C17 | N5 | 17.7° | 40.4° |
| C21 | C19 | H28 | O8 | 124.0° | 123.3° |
| C19 | C21 | C20 | H31 | 118.8° | 118.2° |
| C19 | C21 | C20 | H32 | 118.8° | 118.1° |
| C19 | C21 | C20 | H29 | 86.0° | 155.6° |
| C19 | C21 | C20 | H30 | 153.0° | 82.1° |
| C19 | C21 | H31 | H32 | 123.5° | 123.9° |
| C21 | C19 | O8 | C22 | 70.0° | 96.5° |
| H28 | C19 | C21 | C20 | 153.5° | 83.0° |
| H28 | C19 | C21 | H31 | 34.7° | 35.2° |
| H28 | C19 | C21 | H32 | 87.8° | 159.1° |
| H28 | C19 | O8 | C22 | 54.2° | 26.8° |
| C21 | C20 | H29 | H30 | 121.6° | 122.2° |
| C20 | C21 | H31 | H32 | 123.5° | 123.7° |
| C20 | C21 | C19 | O8 | 81.6° | 153.7° |
| C21 | C20 | N4 | C13 | 167.0° | 155.9° |
| H29 | C20 | C21 | H31 | 155.2° | 86.2° |
| H29 | C20 | C21 | H32 | 32.8° | 37.6° |
| H29 | C20 | N4 | C13 | 73.5° | 37.0° |
| H30 | C20 | C21 | H31 | 34.2° | 36.1° |
| H30 | C20 | C21 | H32 | 88.3° | 159.8° |
| H30 | C20 | N4 | C13 | 47.5° | 85.3° |
| H31 | C21 | C19 | O8 | 159.6° | 88.1° |
| H32 | C21 | C19 | O8 | 37.2° | 35.8° |
| C19 | O8 | C22 | C24 | 176.4° | 90.0° |
| C19 | O8 | C22 | H33 | 58.8° | 30.0° |
| C19 | O8 | C22 | C23 | 60.0° | 150.0° |
| O8 | C22 | C24 | H33 | 118.4° | 120.0° |
| O8 | C22 | C24 | C23 | 123.1° | 120.0° |
| O8 | C22 | H33 | C23 | 120.7° | 120.0° |
| O8 | C22 | C23 | H34 | 180.0° | 60.0° |
| O8 | C22 | C23 | H35 | 60.0° | 180.0° |
| O8 | C22 | C23 | H36 | 60.0° | 60.0° |
| O8 | C22 | C24 | H37 | 180.0° | 180.0° |
| O8 | C22 | C24 | H38 | 60.0° | 60.0° |
| O8 | C22 | C24 | H39 | 60.0° | 60.0° |
| C24 | C22 | H33 | C23 | 121.0° | 120.0° |
| C24 | C22 | C23 | H34 | 58.1° | 60.0° |
| C24 | C22 | C23 | H35 | 178.1° | 60.0° |
| C24 | C22 | C23 | H36 | 61.9° | 180.0° |
| C22 | C24 | H37 | H38 | 120.0° | 120.0° |
| C22 | C24 | H37 | H39 | 120.0° | 120.0° |
| C22 | C24 | H38 | H39 | 120.0° | 120.0° |
| H33 | C22 | C23 | H34 | 60.5° | 180.0° |
| H33 | C22 | C23 | H35 | 59.5° | 60.0° |
| H33 | C22 | C23 | H36 | 179.5° | 60.0° |
| H33 | C22 | C24 | H37 | 61.6° | 60.0° |
| H33 | C22 | C24 | H38 | 178.4° | 180.0° |
| H33 | C22 | C24 | H39 | 58.4° | 60.0° |
| C22 | C23 | H34 | H35 | 120.0° | 120.0° |
| C22 | C23 | H34 | H36 | 120.0° | 120.0° |
| C22 | C23 | H35 | H36 | 120.0° | 120.0° |
| C23 | C22 | C24 | H37 | 56.9° | 60.0° |
| C23 | C22 | C24 | H38 | 63.1° | 60.0° |
| C23 | C22 | C24 | H39 | 176.9° | 180.0° |
| H34 | C23 | H35 | H36 | 120.0° | 120.0° |
| H37 | C24 | H38 | H39 | 119.9° | 120.0° |
| O9 | C25 | C26 | H40 | 121.6° | 120.0° |
| O9 | C25 | C26 | H41 | 121.6° | 120.0° |
| O9 | C25 | H40 | H41 | 114.9° | 120.0° |
| O9 | C25 | C26 | N5 | 143.3° | 65.0° |
| O9 | C25 | C26 | C27 | 94.3° | 55.0° |
| O9 | C25 | C26 | H44 | 22.7° | 175.0° |
| C26 | C25 | H40 | H41 | 114.9° | 120.0° |
| C25 | C26 | N5 | C27 | 121.5° | 120.0° |
| C25 | C26 | N5 | H44 | 120.3° | 120.0° |
| C25 | C26 | N5 | H42 | 76.7° | 95.1° |
| C26 | C25 | O9 | H43 | 180.0° | 180.0° |
| C25 | C26 | C27 | H44 | 117.1° | 120.0° |
| C25 | C26 | C27 | C28 | 110.1° | 175.0° |
| C25 | C26 | C27 | H45 | 129.4° | 65.1° |
| C25 | C26 | C27 | H46 | 10.4° | 55.0° |
| C25 | C26 | N5 | C17 | 103.3° | 85.0° |
| H40 | C25 | C26 | N5 | 21.7° | 175.0° |
| H40 | C25 | O9 | H43 | 58.4° | 60.0° |
| H40 | C25 | C26 | C27 | 144.2° | 65.0° |
| H40 | C25 | C26 | H44 | 98.9° | 55.0° |
| H41 | C25 | C26 | N5 | 95.2° | 55.0° |
| H41 | C25 | O9 | H43 | 58.4° | 60.0° |
| H41 | C25 | C26 | C27 | 27.3° | 175.0° |
| H41 | C25 | C26 | H44 | 144.2° | 65.0° |
| C26 | N5 | H42 | C17 | 180.0° | 179.9° |
| N5 | C26 | C27 | H44 | 118.8° | 120.0° |
| N5 | C26 | C27 | C28 | 125.7° | 65.0° |
| N5 | C26 | C27 | H45 | 5.2° | 55.0° |
| N5 | C26 | C27 | H46 | 113.8° | 175.0° |
| H42 | N5 | C26 | C27 | 44.8° | 24.9° |
| H42 | N5 | C26 | H44 | 163.1° | 144.9° |
| C26 | C27 | C28 | H45 | 120.5° | 120.0° |
| C26 | C27 | C28 | H46 | 120.5° | 120.0° |
| C26 | C27 | H45 | H46 | 118.4° | 120.0° |
| C26 | C27 | C28 | O11 | 169.6° | 0.0° |
| C26 | C27 | C28 | O10 | 10.9° | 180.0° |
| C27 | C26 | N5 | C17 | 135.2° | 155.0° |
| H44 | C26 | C27 | C28 | 6.9° | 55.0° |
| H44 | C26 | C27 | H45 | 113.6° | 175.0° |
| H44 | C26 | C27 | H46 | 127.4° | 65.0° |
| H44 | C26 | N5 | C17 | 17.0° | 35.0° |
| C28 | C27 | H45 | H46 | 118.5° | 120.0° |
| C27 | C28 | O11 | O10 | 179.5° | 179.9° |
| C27 | C28 | O10 | H47 | 179.4° | 180.0° |
| H45 | C27 | C28 | O11 | 69.9° | 119.9° |
| H45 | C27 | C28 | O10 | 109.6° | 60.0° |
| H46 | C27 | C28 | O11 | 49.1° | 120.0° |
| H46 | C27 | C28 | O10 | 131.4° | 60.1° |
| O11 | C28 | O10 | H47 | 0.0° | 0.1° |
