PRD_000250
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 | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | C7 | sing | 1.53Å | 1.51Å | |
| 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 | |
| C8 | O3 | doub | 1.21Å | 1.23Å | |
| C8 | C16 | sing | 1.51Å | 1.54Å | |
| N2 | C16 | sing | 1.46Å | 1.46Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C15 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | O4 | sing | 1.43Å | 1.44Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.57Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | O4 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| N3 | C19 | sing | 1.46Å | 1.48Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | O5 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | C24 | sing | 1.53Å | 1.50Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| O6 | C25 | doub | 1.21Å | 1.23Å | |
| C25 | C26 | sing | 1.51Å | 1.50Å | |
| C25 | N4 | sing | 1.34Å | 1.33Å | |
| C26 | C29 | sing | 1.53Å | 1.53Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.55Å | 1.54Å | |
| C27 | C28 | sing | 1.54Å | 1.54Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | N4 | sing | 1.47Å | 1.46Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| N4 | H45 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | N5 | sing | 1.47Å | 1.46Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| N5 | H37 | sing | 0.97Å | 1.00Å | |
| C31 | O7 | sing | 1.43Å | 1.43Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | H50 | sing | 1.09Å | 1.10Å | |
| O7 | H51 | sing | 0.97Å | 0.95Å | |
| C32 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.32Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| C8 | N3 | sing | 1.35Å | 1.34Å | |
| C20 | N5 | sing | 1.35Å | 1.39Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.1° | 120.0° |
| O1 | C1 | N1 | 122.6° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 116.2° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.4° | 109.4° |
| C3 | N1 | H4 | 118.8° | 120.0° |
| N1 | C3 | C4 | 112.6° | 109.5° |
| N1 | C3 | C5 | 107.6° | 109.5° |
| N1 | C3 | H5 | 108.6° | 109.5° |
| C3 | N1 | C1 | 122.4° | 120.0° |
| H4 | N1 | C1 | 118.8° | 120.0° |
| C4 | C3 | C5 | 112.9° | 109.5° |
| C4 | C3 | H5 | 107.5° | 109.5° |
| C3 | C4 | O2 | 120.5° | 120.0° |
| C3 | C4 | N2 | 116.9° | 120.0° |
| C5 | C3 | H5 | 107.5° | 109.4° |
| C3 | C5 | C6 | 113.0° | 109.5° |
| C3 | C5 | C7 | 109.4° | 109.4° |
| C3 | C5 | H6 | 107.6° | 109.5° |
| O2 | C4 | N2 | 122.5° | 120.0° |
| C6 | C5 | C7 | 110.8° | 109.5° |
| C6 | C5 | H6 | 108.0° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.4° |
| C5 | C6 | H9 | 109.5° | 109.5° |
| C7 | C5 | H6 | 108.0° | 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° | 109.4° |
| H7 | C6 | H9 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.4° | 109.5° |
| O3 | C8 | C16 | 120.5° | 120.0° |
| O3 | C8 | N3 | 121.0° | 120.0° |
| C8 | C16 | N2 | 111.0° | 109.5° |
| C8 | C16 | C17 | 110.8° | 109.5° |
| C8 | C16 | H21 | 107.6° | 109.5° |
| C16 | C8 | N3 | 118.5° | 120.0° |
| C16 | N2 | H13 | 118.8° | 120.0° |
| N2 | C16 | C17 | 111.3° | 109.5° |
| N2 | C16 | H21 | 108.6° | 109.5° |
| C16 | N2 | C4 | 122.4° | 120.0° |
| H13 | N2 | C4 | 118.8° | 120.0° |
| C10 | C9 | C14 | 118.7° | 120.0° |
| C10 | C9 | C15 | 120.8° | 120.0° |
| C9 | C10 | C11 | 120.5° | 120.0° |
| C9 | C10 | H14 | 119.8° | 120.0° |
| C14 | C9 | C15 | 120.6° | 120.0° |
| C9 | C14 | C13 | 120.9° | 120.0° |
| C9 | C14 | H18 | 119.6° | 120.0° |
| C9 | C15 | O4 | 110.8° | 109.5° |
| C9 | C15 | H19 | 109.1° | 109.5° |
| C9 | C15 | H20 | 109.2° | 109.5° |
| C11 | C10 | H14 | 119.7° | 120.0° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C10 | C11 | H15 | 119.5° | 120.0° |
| C12 | C11 | H15 | 119.6° | 120.0° |
| C11 | C12 | C13 | 119.0° | 120.0° |
| C11 | C12 | H16 | 120.5° | 120.0° |
| C13 | C12 | H16 | 120.5° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H17 | 120.0° | 120.0° |
| C14 | C13 | H17 | 120.0° | 120.0° |
| C13 | C14 | H18 | 119.5° | 120.0° |
| O4 | C15 | H19 | 109.2° | 109.5° |
| O4 | C15 | H20 | 109.1° | 109.4° |
| C15 | O4 | C17 | 111.6° | 114.0° |
| H19 | C15 | H20 | 109.5° | 109.4° |
| C17 | C16 | H21 | 107.3° | 109.5° |
| C16 | C17 | O4 | 109.8° | 109.4° |
| C16 | C17 | C18 | 110.2° | 109.5° |
| C16 | C17 | H22 | 108.3° | 109.4° |
| O4 | C17 | C18 | 109.7° | 109.5° |
| O4 | C17 | H22 | 110.1° | 109.5° |
| C18 | C17 | H22 | 108.7° | 109.5° |
| C17 | C18 | H23 | 109.5° | 109.5° |
| C17 | C18 | H24 | 109.5° | 109.5° |
| C17 | C18 | H25 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.5° |
| H23 | C18 | H25 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.4° | 109.5° |
| C19 | N3 | H26 | 121.0° | 120.0° |
| N3 | C19 | C20 | 109.5° | 109.4° |
| N3 | C19 | C21 | 114.2° | 109.5° |
| N3 | C19 | H27 | 105.1° | 109.5° |
| C19 | N3 | C8 | 117.9° | 120.0° |
| H26 | N3 | C8 | 121.1° | 120.0° |
| C20 | C19 | C21 | 117.4° | 109.5° |
| C20 | C19 | H27 | 104.6° | 109.4° |
| C19 | C20 | O5 | 119.0° | 120.0° |
| C19 | C20 | N5 | 119.7° | 120.0° |
| C21 | C19 | H27 | 104.7° | 109.5° |
| C19 | C21 | C22 | 109.1° | 109.5° |
| C19 | C21 | H28 | 109.5° | 109.4° |
| C19 | C21 | H29 | 109.5° | 109.5° |
| O5 | C20 | N5 | 121.2° | 120.0° |
| C22 | C21 | H28 | 109.6° | 109.5° |
| C22 | C21 | H29 | 109.6° | 109.5° |
| C21 | C22 | C23 | 112.5° | 109.5° |
| C21 | C22 | C24 | 114.4° | 109.4° |
| C21 | C22 | H30 | 106.1° | 109.5° |
| H28 | C21 | H29 | 109.5° | 109.5° |
| C23 | C22 | C24 | 110.5° | 109.5° |
| C23 | C22 | H30 | 106.1° | 109.5° |
| C22 | C23 | H31 | 109.5° | 109.5° |
| C22 | C23 | H32 | 109.4° | 109.5° |
| C22 | C23 | H33 | 109.5° | 109.5° |
| C24 | C22 | H30 | 106.5° | 109.4° |
| C22 | C24 | H34 | 109.5° | 109.5° |
| C22 | C24 | H35 | 109.5° | 109.5° |
| C22 | C24 | H36 | 109.4° | 109.5° |
| H31 | C23 | H32 | 109.4° | 109.4° |
| H31 | C23 | H33 | 109.5° | 109.5° |
| H32 | C23 | H33 | 109.5° | 109.5° |
| H34 | C24 | H35 | 109.5° | 109.5° |
| H34 | C24 | H36 | 109.5° | 109.5° |
| H35 | C24 | H36 | 109.5° | 109.5° |
| O6 | C25 | C26 | 125.7° | 124.9° |
| O6 | C25 | N4 | 126.2° | 124.9° |
| C26 | C25 | N4 | 108.1° | 110.1° |
| C25 | C26 | C29 | 115.1° | 110.5° |
| C25 | C26 | H44 | 110.1° | 110.4° |
| C25 | C26 | C27 | 100.3° | 104.2° |
| C25 | N4 | C28 | 116.6° | 111.3° |
| C25 | N4 | H45 | 121.7° | 124.3° |
| C29 | C26 | H44 | 109.8° | 110.5° |
| C29 | C26 | C27 | 111.5° | 110.5° |
| C26 | C29 | C30 | 111.4° | 109.4° |
| C26 | C29 | H42 | 109.0° | 109.5° |
| C26 | C29 | H43 | 109.0° | 109.5° |
| H44 | C26 | C27 | 109.7° | 110.6° |
| C26 | C27 | C28 | 106.7° | 101.8° |
| C26 | C27 | H48 | 110.2° | 111.0° |
| C26 | C27 | H49 | 110.2° | 110.9° |
| C28 | C27 | H48 | 110.2° | 111.0° |
| C28 | C27 | H49 | 110.2° | 110.9° |
| C27 | C28 | N4 | 99.2° | 105.6° |
| C27 | C28 | H46 | 112.0° | 110.3° |
| C27 | C28 | H47 | 112.0° | 110.3° |
| H48 | C27 | H49 | 109.5° | 110.9° |
| N4 | C28 | H46 | 112.0° | 110.4° |
| N4 | C28 | H47 | 112.0° | 110.0° |
| C28 | N4 | H45 | 121.7° | 124.4° |
| H46 | C28 | H47 | 109.5° | 110.3° |
| C30 | C29 | H42 | 109.0° | 109.4° |
| C30 | C29 | H43 | 109.0° | 109.4° |
| C29 | C30 | N5 | 109.3° | 109.5° |
| C29 | C30 | H38 | 111.1° | 109.4° |
| C29 | C30 | C31 | 107.2° | 109.5° |
| H42 | C29 | H43 | 109.5° | 109.5° |
| N5 | C30 | H38 | 112.4° | 109.5° |
| N5 | C30 | C31 | 105.0° | 109.5° |
| C30 | N5 | H37 | 119.7° | 119.9° |
| C30 | N5 | C20 | 120.7° | 120.0° |
| H38 | C30 | C31 | 111.5° | 109.4° |
| C30 | C31 | O7 | 111.3° | 109.4° |
| C30 | C31 | C32 | 111.9° | 109.5° |
| C30 | C31 | H50 | 106.3° | 109.4° |
| H37 | N5 | C20 | 119.6° | 120.0° |
| O7 | C31 | C32 | 113.3° | 109.5° |
| O7 | C31 | H50 | 107.3° | 109.4° |
| C31 | O7 | H51 | 109.5° | 114.0° |
| C32 | C31 | H50 | 106.2° | 109.5° |
| C31 | C32 | H39 | 109.5° | 109.5° |
| C31 | C32 | H40 | 109.5° | 109.5° |
| C31 | C32 | H41 | 109.5° | 109.5° |
| H39 | C32 | H40 | 109.4° | 109.5° |
| H39 | C32 | H41 | 109.5° | 109.4° |
| H40 | C32 | H41 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 177.7° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.1° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 12.5° | 0.0° |
| O1 | C1 | N1 | H4 | 167.5° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.1° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 169.8° | 179.7° |
| C2 | C1 | N1 | H4 | 10.2° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 119.9° |
| H1 | C2 | C1 | N1 | 177.7° | 179.7° |
| H2 | C2 | C1 | N1 | 57.7° | 59.7° |
| H3 | C2 | C1 | N1 | 62.3° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 122.1° | 120.1° |
| N1 | C3 | C4 | H5 | 119.5° | 120.0° |
| N1 | C3 | C5 | H5 | 116.8° | 120.0° |
| N1 | C3 | C4 | O2 | 25.1° | 0.1° |
| N1 | C3 | C5 | C6 | 166.5° | 60.0° |
| N1 | C3 | C5 | C7 | 69.6° | 60.0° |
| N1 | C3 | C5 | H6 | 47.4° | 180.0° |
| N1 | C3 | C4 | N2 | 153.6° | 180.0° |
| H4 | N1 | C3 | C4 | 85.2° | 25.0° |
| H4 | N1 | C3 | C5 | 39.9° | 95.0° |
| H4 | N1 | C3 | H5 | 156.0° | 145.0° |
| C4 | C3 | C5 | H5 | 118.4° | 120.0° |
| C3 | C4 | O2 | N2 | 178.6° | 179.9° |
| C4 | C3 | C5 | C6 | 41.6° | 180.0° |
| C4 | C3 | C5 | C7 | 165.5° | 60.0° |
| C4 | C3 | C5 | H6 | 77.4° | 59.9° |
| C3 | C4 | N2 | C16 | 170.5° | 175.7° |
| C3 | C4 | N2 | H13 | 9.5° | 4.3° |
| C4 | C3 | N1 | C1 | 94.9° | 155.0° |
| C5 | C3 | C4 | O2 | 97.0° | 120.0° |
| C3 | C5 | C6 | C7 | 123.1° | 119.9° |
| C3 | C5 | C6 | H6 | 118.9° | 120.1° |
| C3 | C5 | C7 | H6 | 116.8° | 120.0° |
| C3 | C5 | C6 | H7 | 180.0° | 60.0° |
| C3 | C5 | C6 | H8 | 60.0° | 179.9° |
| 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° | 60.0° |
| C5 | C3 | N1 | C1 | 140.1° | 85.0° |
| C5 | C3 | C4 | N2 | 84.3° | 59.9° |
| H5 | C3 | C4 | O2 | 144.6° | 120.1° |
| H5 | C3 | C5 | C6 | 76.8° | 60.0° |
| H5 | C3 | C5 | C7 | 47.2° | 180.0° |
| H5 | C3 | C5 | H6 | 164.2° | 60.0° |
| H5 | C3 | N1 | C1 | 24.0° | 35.0° |
| H5 | C3 | C4 | N2 | 34.1° | 60.0° |
| O2 | C4 | N2 | C16 | 10.8° | 4.3° |
| O2 | C4 | N2 | H13 | 169.2° | 175.8° |
| C6 | C5 | C7 | H6 | 118.0° | 120.1° |
| C5 | C6 | H7 | H8 | 120.0° | 119.9° |
| C5 | C6 | H7 | H9 | 120.0° | 120.1° |
| C5 | C6 | H8 | H9 | 120.0° | 120.0° |
| C6 | C5 | C7 | H10 | 54.9° | 180.0° |
| C6 | C5 | C7 | H11 | 65.2° | 60.1° |
| C6 | C5 | C7 | H12 | 174.9° | 60.0° |
| C7 | C5 | C6 | H7 | 56.9° | 59.9° |
| C7 | C5 | C6 | H8 | 176.9° | 60.0° |
| C7 | C5 | C6 | H9 | 63.1° | 180.0° |
| C5 | C7 | H10 | H11 | 120.0° | 120.0° |
| C5 | C7 | H10 | H12 | 120.0° | 120.0° |
| C5 | C7 | H11 | H12 | 120.0° | 120.0° |
| H6 | C5 | C6 | H7 | 61.1° | 179.9° |
| H6 | C5 | C6 | H8 | 58.9° | 60.0° |
| H6 | C5 | C6 | H9 | 178.9° | 60.0° |
| H6 | C5 | C7 | H10 | 63.2° | 60.0° |
| H6 | C5 | C7 | H11 | 176.8° | 60.0° |
| H6 | C5 | C7 | H12 | 56.8° | 180.0° |
| H7 | C6 | H8 | H9 | 120.0° | 120.0° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
| O3 | C8 | C16 | N3 | 180.0° | 180.0° |
| O3 | C8 | C16 | N2 | 70.1° | 20.0° |
| O3 | C8 | C16 | C17 | 54.2° | 100.0° |
| O3 | C8 | C16 | H21 | 171.3° | 140.0° |
| O3 | C8 | N3 | C19 | 6.5° | 5.0° |
| O3 | C8 | N3 | H26 | 173.5° | 175.0° |
| C8 | C16 | N2 | C17 | 124.0° | 120.0° |
| C8 | C16 | N2 | H21 | 118.1° | 120.0° |
| C8 | C16 | N2 | H13 | 67.9° | 36.0° |
| C8 | C16 | C17 | H21 | 117.2° | 120.0° |
| C8 | C16 | C17 | O4 | 175.3° | 59.8° |
| C8 | C16 | C17 | C18 | 63.7° | 179.8° |
| C8 | C16 | C17 | H22 | 55.1° | 60.2° |
| C16 | C8 | N3 | C19 | 173.5° | 175.0° |
| C16 | C8 | N3 | H26 | 6.5° | 5.0° |
| C8 | C16 | N2 | C4 | 112.1° | 144.0° |
| C16 | N2 | H13 | C4 | 180.0° | 179.9° |
| N2 | C16 | C17 | H21 | 118.7° | 120.0° |
| N2 | C16 | C17 | O4 | 51.2° | 60.2° |
| N2 | C16 | C17 | C18 | 172.2° | 59.8° |
| N2 | C16 | C17 | H22 | 69.0° | 179.8° |
| N2 | C16 | C8 | N3 | 109.9° | 160.0° |
| H13 | N2 | C16 | C17 | 56.1° | 84.0° |
| H13 | N2 | C16 | H21 | 174.1° | 156.0° |
| C10 | C9 | C14 | C15 | 179.5° | 179.8° |
| C9 | C10 | C11 | H14 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H15 | 179.9° | 180.0° |
| C10 | C9 | C14 | C13 | 0.5° | 0.1° |
| C10 | C9 | C14 | H18 | 179.5° | 180.0° |
| C10 | C9 | C15 | O4 | 67.6° | 90.0° |
| C10 | C9 | C15 | H19 | 172.2° | 150.0° |
| C10 | C9 | C15 | H20 | 52.6° | 30.0° |
| C14 | C9 | C10 | C11 | 0.3° | 0.1° |
| C14 | C9 | C10 | H14 | 179.7° | 180.0° |
| C9 | C14 | C13 | C12 | 0.3° | 0.1° |
| C9 | C14 | C13 | H18 | 180.0° | 180.0° |
| C9 | C14 | C13 | H17 | 179.7° | 180.0° |
| C14 | C9 | C15 | O4 | 111.8° | 90.3° |
| C14 | C9 | C15 | H19 | 8.4° | 29.8° |
| C14 | C9 | C15 | H20 | 128.0° | 149.8° |
| C15 | C9 | C10 | C11 | 179.8° | 179.7° |
| C15 | C9 | C10 | H14 | 0.2° | 0.2° |
| C15 | C9 | C14 | C13 | 180.0° | 179.7° |
| C15 | C9 | C14 | H18 | 0.0° | 0.3° |
| C9 | C15 | O4 | H19 | 120.2° | 120.1° |
| C9 | C15 | O4 | H20 | 120.2° | 120.0° |
| C9 | C15 | H19 | H20 | 119.4° | 120.0° |
| C9 | C15 | O4 | C17 | 168.6° | 180.0° |
| C10 | C11 | C12 | H15 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | H16 | 179.7° | 179.9° |
| H14 | C10 | C11 | C12 | 179.9° | 180.0° |
| H14 | C10 | C11 | H15 | 0.1° | 0.1° |
| C11 | C12 | C13 | H16 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H17 | 179.9° | 180.0° |
| H15 | C11 | C12 | C13 | 179.7° | 180.0° |
| H15 | C11 | C12 | H16 | 0.3° | 0.0° |
| C12 | C13 | C14 | H17 | 180.0° | 179.9° |
| C12 | C13 | C14 | H18 | 179.7° | 180.0° |
| H16 | C12 | C13 | C14 | 179.9° | 179.9° |
| H16 | C12 | C13 | H17 | 0.1° | 0.0° |
| H17 | C13 | C14 | H18 | 0.3° | 0.0° |
| O4 | C15 | H19 | H20 | 119.4° | 119.9° |
| C15 | O4 | C17 | C16 | 121.7° | 150.0° |
| C15 | O4 | C17 | C18 | 117.0° | 90.0° |
| C15 | O4 | C17 | H22 | 2.5° | 30.1° |
| H19 | C15 | O4 | C17 | 71.2° | 60.0° |
| H20 | C15 | O4 | C17 | 48.4° | 60.0° |
| C16 | C17 | O4 | C18 | 121.3° | 120.0° |
| C16 | C17 | O4 | H22 | 119.2° | 120.0° |
| C16 | C17 | C18 | H22 | 118.6° | 120.0° |
| C16 | C17 | C18 | H23 | 180.0° | 60.0° |
| C16 | C17 | C18 | H24 | 60.0° | 180.0° |
| C16 | C17 | C18 | H25 | 60.0° | 60.0° |
| C17 | C16 | N2 | C4 | 123.9° | 96.0° |
| C17 | C16 | C8 | N3 | 125.8° | 80.0° |
| H21 | C16 | C17 | O4 | 67.5° | 179.8° |
| H21 | C16 | C17 | C18 | 53.5° | 60.2° |
| H21 | C16 | C17 | H22 | 172.3° | 59.8° |
| H21 | C16 | N2 | C4 | 5.9° | 23.9° |
| H21 | C16 | C8 | N3 | 8.8° | 40.0° |
| O4 | C17 | C18 | H22 | 120.4° | 120.1° |
| O4 | C17 | C18 | H23 | 59.0° | 60.0° |
| O4 | C17 | C18 | H24 | 179.0° | 60.0° |
| O4 | C17 | C18 | H25 | 61.0° | 180.0° |
| C17 | C18 | H23 | H24 | 120.0° | 120.0° |
| C17 | C18 | H23 | H25 | 120.0° | 120.0° |
| C17 | C18 | H24 | H25 | 120.0° | 120.0° |
| H22 | C17 | C18 | H23 | 61.5° | 180.0° |
| H22 | C17 | C18 | H24 | 58.6° | 60.1° |
| H22 | C17 | C18 | H25 | 178.6° | 60.0° |
| H23 | C18 | H24 | H25 | 120.0° | 120.0° |
| C19 | N3 | H26 | C8 | 180.0° | 180.0° |
| N3 | C19 | C20 | C21 | 132.3° | 120.0° |
| N3 | C19 | C20 | H27 | 112.2° | 120.0° |
| N3 | C19 | C21 | H27 | 114.4° | 120.1° |
| N3 | C19 | C20 | O5 | 43.1° | 23.0° |
| N3 | C19 | C21 | C22 | 70.9° | 178.9° |
| N3 | C19 | C21 | H28 | 49.0° | 59.0° |
| N3 | C19 | C21 | H29 | 169.1° | 61.1° |
| N3 | C19 | C20 | N5 | 133.4° | 157.0° |
| H26 | N3 | C19 | C20 | 108.2° | 28.2° |
| H26 | N3 | C19 | C21 | 25.8° | 91.8° |
| H26 | N3 | C19 | H27 | 139.9° | 148.2° |
| C20 | C19 | C21 | H27 | 115.4° | 120.0° |
| C19 | C20 | O5 | N5 | 176.4° | 180.0° |
| C20 | C19 | C21 | C22 | 158.9° | 61.1° |
| C20 | C19 | C21 | H28 | 81.2° | 178.9° |
| C20 | C19 | C21 | H29 | 38.9° | 58.9° |
| C19 | C20 | N5 | C30 | 178.1° | 174.6° |
| C19 | C20 | N5 | H37 | 1.9° | 5.4° |
| C20 | C19 | N3 | C8 | 71.8° | 151.8° |
| C21 | C19 | C20 | O5 | 89.2° | 97.0° |
| C19 | C21 | C22 | H28 | 119.9° | 120.0° |
| C19 | C21 | C22 | H29 | 119.9° | 120.0° |
| C19 | C21 | H28 | H29 | 120.1° | 120.0° |
| C19 | C21 | C22 | C23 | 102.6° | 65.0° |
| C19 | C21 | C22 | C24 | 130.1° | 175.0° |
| C19 | C21 | C22 | H30 | 13.0° | 55.1° |
| C21 | C19 | N3 | C8 | 154.2° | 88.2° |
| C21 | C19 | C20 | N5 | 94.3° | 83.0° |
| H27 | C19 | C20 | O5 | 155.3° | 143.0° |
| H27 | C19 | C21 | C22 | 43.5° | 58.9° |
| H27 | C19 | C21 | H28 | 163.4° | 61.1° |
| H27 | C19 | C21 | H29 | 76.5° | 178.9° |
| H27 | C19 | N3 | C8 | 40.1° | 31.8° |
| H27 | C19 | C20 | N5 | 21.1° | 37.0° |
| O5 | C20 | N5 | C30 | 1.7° | 5.4° |
| O5 | C20 | N5 | H37 | 178.3° | 174.6° |
| C22 | C21 | H28 | H29 | 120.2° | 120.0° |
| C21 | C22 | C23 | C24 | 129.3° | 120.0° |
| C21 | C22 | C23 | H30 | 115.6° | 120.0° |
| C21 | C22 | C24 | H30 | 116.9° | 120.0° |
| C21 | C22 | C23 | H31 | 180.0° | 56.2° |
| C21 | C22 | C23 | H32 | 60.0° | 63.8° |
| C21 | C22 | C23 | H33 | 60.0° | 176.2° |
| C21 | C22 | C24 | H34 | 180.0° | 60.0° |
| C21 | C22 | C24 | H35 | 60.0° | 180.0° |
| C21 | C22 | C24 | H36 | 60.0° | 60.0° |
| H28 | C21 | C22 | C23 | 17.3° | 55.0° |
| H28 | C21 | C22 | C24 | 109.9° | 65.0° |
| H28 | C21 | C22 | H30 | 132.9° | 175.0° |
| H29 | C21 | C22 | C23 | 137.4° | 175.0° |
| H29 | C21 | C22 | C24 | 10.2° | 55.0° |
| H29 | C21 | C22 | H30 | 107.0° | 64.9° |
| C23 | C22 | C24 | H30 | 114.8° | 120.0° |
| C22 | C23 | H31 | H32 | 120.0° | 120.0° |
| C22 | C23 | H31 | H33 | 120.0° | 120.1° |
| C22 | C23 | H32 | H33 | 120.0° | 120.1° |
| C23 | C22 | C24 | H34 | 51.7° | 180.0° |
| C23 | C22 | C24 | H35 | 68.3° | 60.0° |
| C23 | C22 | C24 | H36 | 171.8° | 60.0° |
| C24 | C22 | C23 | H31 | 50.7° | 176.2° |
| C24 | C22 | C23 | H32 | 170.7° | 56.2° |
| C24 | C22 | C23 | H33 | 69.3° | 63.8° |
| C22 | C24 | H34 | H35 | 120.0° | 120.0° |
| C22 | C24 | H34 | H36 | 120.0° | 120.0° |
| C22 | C24 | H35 | H36 | 120.0° | 120.0° |
| H30 | C22 | C23 | H31 | 64.3° | 63.8° |
| H30 | C22 | C23 | H32 | 55.6° | 176.2° |
| H30 | C22 | C23 | H33 | 175.7° | 56.2° |
| H30 | C22 | C24 | H34 | 63.1° | 60.0° |
| H30 | C22 | C24 | H35 | 176.9° | 60.0° |
| H30 | C22 | C24 | H36 | 56.9° | 180.0° |
| H31 | C23 | H32 | H33 | 120.0° | 119.9° |
| H34 | C24 | H35 | H36 | 120.0° | 120.0° |
| O6 | C25 | C26 | N4 | 179.6° | 179.7° |
| O6 | C25 | C26 | C29 | 35.8° | 45.1° |
| O6 | C25 | C26 | H44 | 88.9° | 77.4° |
| O6 | C25 | C26 | C27 | 155.6° | 163.8° |
| O6 | C25 | N4 | C28 | 169.7° | 179.7° |
| O6 | C25 | N4 | H45 | 10.3° | 0.4° |
| C25 | C26 | C29 | H44 | 124.9° | 122.5° |
| C25 | C26 | C29 | C27 | 113.4° | 114.7° |
| C25 | C26 | H44 | C27 | 109.5° | 114.8° |
| C25 | C26 | C27 | C28 | 30.1° | 24.8° |
| C25 | C26 | C27 | H48 | 89.5° | 93.4° |
| C25 | C26 | C27 | H49 | 149.7° | 142.9° |
| C26 | C25 | N4 | C28 | 10.6° | 0.0° |
| C26 | C25 | N4 | H45 | 169.3° | 179.8° |
| C25 | C26 | C29 | C30 | 173.3° | 174.2° |
| C25 | C26 | C29 | H42 | 66.4° | 65.8° |
| C25 | C26 | C29 | H43 | 53.0° | 54.3° |
| N4 | C25 | C26 | C29 | 144.5° | 135.2° |
| N4 | C25 | C26 | H44 | 90.8° | 102.3° |
| N4 | C25 | C26 | C27 | 24.8° | 16.5° |
| C25 | N4 | C28 | C27 | 8.8° | 16.6° |
| C25 | N4 | C28 | H45 | 180.0° | 179.8° |
| C25 | N4 | C28 | H46 | 127.1° | 135.8° |
| C25 | N4 | C28 | H47 | 109.5° | 102.3° |
| C29 | C26 | H44 | C27 | 122.8° | 122.7° |
| C29 | C26 | C27 | C28 | 152.4° | 143.4° |
| C29 | C26 | C27 | H48 | 32.8° | 25.3° |
| C29 | C26 | C27 | H49 | 88.0° | 98.5° |
| C26 | C29 | C30 | H42 | 120.3° | 120.0° |
| C26 | C29 | C30 | H43 | 120.3° | 120.0° |
| C26 | C29 | H42 | H43 | 119.2° | 120.1° |
| C26 | C29 | C30 | N5 | 67.7° | 62.5° |
| C26 | C29 | C30 | H38 | 57.0° | 57.5° |
| C26 | C29 | C30 | C31 | 179.0° | 177.5° |
| H44 | C26 | C27 | C28 | 85.8° | 93.9° |
| H44 | C26 | C27 | H48 | 154.7° | 148.0° |
| H44 | C26 | C27 | H49 | 33.8° | 24.2° |
| H44 | C26 | C29 | C30 | 48.4° | 51.7° |
| H44 | C26 | C29 | H42 | 168.7° | 171.7° |
| H44 | C26 | C29 | H43 | 71.9° | 68.2° |
| C26 | C27 | C28 | H48 | 119.6° | 118.1° |
| C26 | C27 | C28 | H49 | 119.6° | 118.1° |
| C26 | C27 | H48 | H49 | 121.3° | 123.8° |
| C26 | C27 | C28 | N4 | 24.2° | 25.2° |
| C26 | C27 | C28 | H46 | 142.4° | 144.4° |
| C26 | C27 | C28 | H47 | 94.1° | 93.6° |
| C27 | C26 | C29 | C30 | 73.3° | 71.1° |
| C27 | C26 | C29 | H42 | 46.9° | 48.9° |
| C27 | C26 | C29 | H43 | 166.4° | 169.0° |
| C28 | C27 | H48 | H49 | 121.3° | 123.8° |
| C27 | C28 | N4 | H46 | 118.3° | 119.1° |
| C27 | C28 | N4 | H47 | 118.3° | 118.9° |
| C27 | C28 | H46 | H47 | 124.8° | 122.0° |
| C27 | C28 | N4 | H45 | 171.2° | 163.2° |
| H48 | C27 | C28 | N4 | 95.4° | 92.9° |
| H48 | C27 | C28 | H46 | 22.9° | 26.3° |
| H48 | C27 | C28 | H47 | 146.3° | 148.3° |
| H49 | C27 | C28 | N4 | 143.7° | 143.3° |
| H49 | C27 | C28 | H46 | 98.0° | 97.5° |
| H49 | C27 | C28 | H47 | 25.5° | 24.5° |
| N4 | C28 | H46 | H47 | 124.8° | 121.8° |
| H46 | C28 | N4 | H45 | 52.9° | 44.1° |
| H47 | C28 | N4 | H45 | 70.5° | 77.9° |
| C30 | C29 | H42 | H43 | 119.1° | 119.9° |
| C29 | C30 | N5 | H38 | 123.9° | 120.0° |
| C29 | C30 | N5 | C31 | 114.7° | 120.1° |
| C29 | C30 | H38 | C31 | 119.5° | 120.0° |
| C29 | C30 | N5 | H37 | 58.0° | 36.9° |
| C29 | C30 | C31 | O7 | 86.5° | 60.0° |
| C29 | C30 | C31 | C32 | 145.6° | 180.0° |
| C29 | C30 | C31 | H50 | 30.0° | 60.0° |
| C29 | C30 | N5 | C20 | 122.0° | 143.1° |
| H42 | C29 | C30 | N5 | 172.1° | 177.5° |
| H42 | C29 | C30 | H38 | 63.3° | 62.5° |
| H42 | C29 | C30 | C31 | 58.8° | 57.4° |
| H43 | C29 | C30 | N5 | 52.7° | 57.5° |
| H43 | C29 | C30 | H38 | 177.3° | 177.5° |
| H43 | C29 | C30 | C31 | 60.7° | 62.5° |
| N5 | C30 | H38 | C31 | 117.6° | 120.0° |
| C30 | N5 | H37 | C20 | 180.0° | 180.0° |
| N5 | C30 | C31 | O7 | 157.3° | 180.0° |
| N5 | C30 | C31 | C32 | 29.4° | 60.0° |
| N5 | C30 | C31 | H50 | 86.2° | 60.1° |
| H38 | C30 | N5 | H37 | 178.1° | 156.9° |
| H38 | C30 | C31 | O7 | 35.3° | 60.0° |
| H38 | C30 | C31 | C32 | 92.6° | 60.0° |
| H38 | C30 | C31 | H50 | 151.9° | 179.9° |
| H38 | C30 | N5 | C20 | 2.0° | 23.1° |
| C31 | C30 | N5 | H37 | 56.7° | 83.2° |
| C30 | C31 | O7 | C32 | 127.1° | 120.0° |
| C30 | C31 | O7 | H50 | 115.9° | 119.9° |
| C30 | C31 | C32 | H50 | 115.6° | 120.0° |
| C30 | C31 | O7 | H51 | 180.0° | 60.0° |
| C30 | C31 | C32 | H39 | 180.0° | 59.9° |
| C30 | C31 | C32 | H40 | 60.0° | 180.0° |
| C30 | C31 | C32 | H41 | 60.0° | 60.0° |
| C31 | C30 | N5 | C20 | 123.3° | 96.8° |
| O7 | C31 | C32 | H50 | 117.6° | 120.0° |
| O7 | C31 | C32 | H39 | 53.2° | 60.1° |
| O7 | C31 | C32 | H40 | 173.2° | 60.0° |
| O7 | C31 | C32 | H41 | 66.8° | 180.0° |
| C32 | C31 | O7 | H51 | 52.9° | 180.0° |
| C31 | C32 | H39 | H40 | 120.0° | 120.1° |
| C31 | C32 | H39 | H41 | 120.0° | 120.0° |
| C31 | C32 | H40 | H41 | 120.0° | 120.0° |
| H50 | C31 | O7 | H51 | 64.1° | 59.9° |
| H50 | C31 | C32 | H39 | 64.4° | 180.0° |
| H50 | C31 | C32 | H40 | 55.6° | 59.9° |
| H50 | C31 | C32 | H41 | 175.6° | 60.0° |
| H39 | C32 | H40 | H41 | 120.0° | 120.0° |
