PRD_000183
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | S1 | sing | 1.81Å | 1.80Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| S1 | C5 | sing | 1.81Å | 1.79Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | N3 | sing | 1.46Å | 1.46Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| N3 | C11 | sing | 1.37Å | 1.33Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C11 | N4 | sing | 1.33Å | 1.33Å | |
| C11 | N5 | doub | 1.33Å | 1.33Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| N5 | H22 | sing | 0.97Å | 1.00Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å | |
| N6 | C12 | sing | 1.46Å | 1.46Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.23Å | |
| C14 | O4 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| O4 | H27 | sing | 0.97Å | 0.95Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| N7 | C16 | sing | 1.46Å | 1.47Å | |
| N7 | H31 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | H32 | sing | 1.09Å | 1.10Å | |
| C16 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | O5 | doub | 1.21Å | 1.24Å | |
| N8 | C18 | sing | 1.47Å | 1.46Å | |
| N8 | H34 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | O6 | doub | 1.21Å | 1.24Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | O7 | doub | 1.21Å | 1.23Å | |
| C21 | N9 | sing | 1.35Å | 1.33Å | |
| N9 | H38 | sing | 0.97Å | 1.00Å | |
| N9 | H39 | sing | 0.97Å | 1.00Å | |
| N10 | C22 | sing | 1.47Å | 1.44Å | |
| N10 | H40 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C22 | C24 | sing | 1.53Å | 1.52Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | O8 | doub | 1.21Å | 1.24Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| N11 | C25 | sing | 1.34Å | 1.33Å | |
| N11 | C28 | sing | 1.34Å | 1.33Å | |
| N11 | H45 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C25 | O9 | doub | 1.21Å | 1.22Å | |
| C26 | N12 | sing | 1.46Å | 1.49Å | |
| C26 | C27 | sing | 1.54Å | 1.52Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| N12 | H47 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | O10 | doub | 1.21Å | 1.22Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C7 | N6 | sing | 1.35Å | 1.33Å | |
| C13 | N7 | sing | 1.35Å | 1.34Å | |
| C17 | N8 | sing | 1.35Å | 1.33Å | |
| C19 | N10 | sing | 1.35Å | 1.34Å | |
| C23 | N12 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 113.5° | 109.5° |
| N1 | C1 | C3 | 110.7° | 109.5° |
| N1 | C1 | H3 | 108.0° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 109.5° | 109.5° |
| C2 | C1 | H3 | 107.5° | 109.4° |
| C1 | C2 | O1 | 120.1° | 120.0° |
| C1 | C2 | N2 | 117.0° | 120.0° |
| C3 | C1 | H3 | 107.5° | 109.5° |
| C1 | C3 | C4 | 113.9° | 109.5° |
| C1 | C3 | H4 | 108.4° | 109.4° |
| C1 | C3 | H5 | 108.4° | 109.5° |
| O1 | C2 | N2 | 123.0° | 120.0° |
| C4 | C3 | H4 | 108.3° | 109.5° |
| C4 | C3 | H5 | 108.3° | 109.5° |
| C3 | C4 | S1 | 110.8° | 109.5° |
| C3 | C4 | H6 | 109.1° | 109.4° |
| C3 | C4 | H7 | 109.1° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| S1 | C4 | H6 | 109.2° | 109.5° |
| S1 | C4 | H7 | 109.2° | 109.5° |
| C4 | S1 | C5 | 101.0° | 103.0° |
| H6 | C4 | H7 | 109.4° | 109.5° |
| S1 | C5 | H8 | 109.5° | 109.4° |
| S1 | C5 | H9 | 109.5° | 109.5° |
| S1 | C5 | H10 | 109.4° | 109.5° |
| H8 | C5 | H9 | 109.4° | 109.5° |
| H8 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| C6 | N2 | H11 | 119.0° | 120.0° |
| N2 | C6 | C7 | 113.9° | 109.5° |
| N2 | C6 | C8 | 110.5° | 109.5° |
| N2 | C6 | H12 | 107.6° | 109.5° |
| C6 | N2 | C2 | 122.0° | 120.0° |
| H11 | N2 | C2 | 119.0° | 120.0° |
| C7 | C6 | C8 | 110.7° | 109.4° |
| C7 | C6 | H12 | 106.9° | 109.4° |
| C6 | C7 | O2 | 120.4° | 120.0° |
| C6 | C7 | N6 | 116.6° | 120.0° |
| C8 | C6 | H12 | 106.9° | 109.5° |
| C6 | C8 | C9 | 114.6° | 109.4° |
| C6 | C8 | H13 | 108.2° | 109.5° |
| C6 | C8 | H14 | 108.2° | 109.5° |
| O2 | C7 | N6 | 123.0° | 120.0° |
| C9 | C8 | H13 | 108.2° | 109.5° |
| C9 | C8 | H14 | 108.2° | 109.5° |
| C8 | C9 | C10 | 110.5° | 109.5° |
| C8 | C9 | H15 | 109.2° | 109.5° |
| C8 | C9 | H16 | 109.2° | 109.5° |
| H13 | C8 | H14 | 109.4° | 109.5° |
| C10 | C9 | H15 | 109.2° | 109.5° |
| C10 | C9 | H16 | 109.2° | 109.5° |
| C9 | C10 | N3 | 112.2° | 109.5° |
| C9 | C10 | H17 | 108.8° | 109.5° |
| C9 | C10 | H18 | 108.8° | 109.5° |
| H15 | C9 | H16 | 109.4° | 109.5° |
| N3 | C10 | H17 | 108.8° | 109.5° |
| N3 | C10 | H18 | 108.8° | 109.4° |
| C10 | N3 | C11 | 124.6° | 120.0° |
| C10 | N3 | H19 | 117.7° | 120.0° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| C11 | N3 | H19 | 117.7° | 120.0° |
| N3 | C11 | N4 | 120.5° | 120.0° |
| N3 | C11 | N5 | 119.9° | 120.0° |
| N4 | C11 | N5 | 119.7° | 119.9° |
| C11 | N4 | H20 | 120.0° | 120.0° |
| C11 | N4 | H21 | 120.0° | 120.0° |
| C11 | N5 | H22 | 120.0° | 119.9° |
| C11 | N5 | H23 | 120.0° | 120.1° |
| H20 | N4 | H21 | 120.0° | 120.0° |
| H22 | N5 | H23 | 120.0° | 120.0° |
| C12 | N6 | H24 | 118.8° | 120.0° |
| N6 | C12 | C13 | 110.1° | 109.5° |
| N6 | C12 | C14 | 112.4° | 109.5° |
| N6 | C12 | H25 | 108.9° | 109.5° |
| C12 | N6 | C7 | 122.3° | 120.0° |
| H24 | N6 | C7 | 118.9° | 120.0° |
| C13 | C12 | C14 | 109.7° | 109.4° |
| C13 | C12 | H25 | 108.0° | 109.5° |
| C12 | C13 | O3 | 120.2° | 120.0° |
| C12 | C13 | N7 | 116.5° | 120.0° |
| C14 | C12 | H25 | 107.7° | 109.5° |
| C12 | C14 | O4 | 110.0° | 109.5° |
| C12 | C14 | C15 | 110.9° | 109.5° |
| C12 | C14 | H26 | 108.1° | 109.5° |
| O3 | C13 | N7 | 123.4° | 120.1° |
| O4 | C14 | C15 | 109.8° | 109.4° |
| O4 | C14 | H26 | 109.6° | 109.5° |
| C14 | O4 | H27 | 109.5° | 114.0° |
| C15 | C14 | H26 | 108.4° | 109.4° |
| C14 | C15 | H28 | 109.5° | 109.5° |
| C14 | C15 | H29 | 109.4° | 109.5° |
| C14 | C15 | H30 | 109.5° | 109.5° |
| H28 | C15 | H29 | 109.5° | 109.5° |
| H28 | C15 | H30 | 109.4° | 109.5° |
| H29 | C15 | H30 | 109.5° | 109.4° |
| C16 | N7 | H31 | 119.2° | 120.0° |
| N7 | C16 | C17 | 113.9° | 109.5° |
| N7 | C16 | H32 | 108.4° | 109.5° |
| N7 | C16 | H33 | 108.4° | 109.5° |
| C16 | N7 | C13 | 121.6° | 120.0° |
| H31 | N7 | C13 | 119.2° | 120.1° |
| C17 | C16 | H32 | 108.4° | 109.4° |
| C17 | C16 | H33 | 108.4° | 109.5° |
| C16 | C17 | O5 | 120.8° | 120.0° |
| C16 | C17 | N8 | 115.7° | 120.0° |
| H32 | C16 | H33 | 109.4° | 109.4° |
| O5 | C17 | N8 | 123.5° | 120.0° |
| C18 | N8 | H34 | 118.5° | 120.0° |
| N8 | C18 | C19 | 112.6° | 109.5° |
| N8 | C18 | C20 | 110.8° | 109.5° |
| N8 | C18 | H35 | 109.1° | 109.5° |
| C18 | N8 | C17 | 123.0° | 120.0° |
| H34 | N8 | C17 | 118.5° | 120.0° |
| C19 | C18 | C20 | 107.7° | 109.5° |
| C19 | C18 | H35 | 108.4° | 109.5° |
| C18 | C19 | O6 | 120.9° | 120.0° |
| C18 | C19 | N10 | 114.0° | 120.0° |
| C20 | C18 | H35 | 108.2° | 109.4° |
| C18 | C20 | C21 | 113.1° | 109.5° |
| C18 | C20 | H36 | 108.5° | 109.4° |
| C18 | C20 | H37 | 108.6° | 109.4° |
| O6 | C19 | N10 | 125.1° | 119.9° |
| C21 | C20 | H36 | 108.6° | 109.4° |
| C21 | C20 | H37 | 108.6° | 109.5° |
| C20 | C21 | O7 | 121.3° | 120.0° |
| C20 | C21 | N9 | 116.0° | 120.0° |
| H36 | C20 | H37 | 109.5° | 109.5° |
| O7 | C21 | N9 | 122.6° | 120.0° |
| C21 | N9 | H38 | 120.0° | 120.0° |
| C21 | N9 | H39 | 120.0° | 120.0° |
| H38 | N9 | H39 | 120.0° | 120.0° |
| C22 | N10 | H40 | 120.0° | 120.0° |
| N10 | C22 | C23 | 105.4° | 109.5° |
| N10 | C22 | C24 | 111.4° | 109.5° |
| N10 | C22 | H41 | 109.7° | 109.4° |
| C22 | N10 | C19 | 120.1° | 120.1° |
| H40 | N10 | C19 | 119.9° | 120.0° |
| C23 | C22 | C24 | 113.1° | 109.5° |
| C23 | C22 | H41 | 108.6° | 109.4° |
| C22 | C23 | O8 | 121.3° | 120.0° |
| C22 | C23 | N12 | 110.7° | 120.0° |
| C24 | C22 | H41 | 108.6° | 109.5° |
| C22 | C24 | H42 | 109.5° | 109.5° |
| C22 | C24 | H43 | 109.5° | 109.4° |
| C22 | C24 | H44 | 109.4° | 109.5° |
| O8 | C23 | N12 | 128.0° | 120.0° |
| H42 | C24 | H43 | 109.5° | 109.5° |
| H42 | C24 | H44 | 109.5° | 109.5° |
| H43 | C24 | H44 | 109.5° | 109.5° |
| C25 | N11 | C28 | 111.6° | 114.5° |
| C25 | N11 | H45 | 124.2° | 122.7° |
| N11 | C25 | C26 | 110.7° | 109.2° |
| N11 | C25 | O9 | 125.4° | 125.4° |
| C28 | N11 | H45 | 124.2° | 122.8° |
| N11 | C28 | C27 | 111.5° | 109.2° |
| N11 | C28 | O10 | 126.0° | 125.4° |
| C26 | C25 | O9 | 123.8° | 125.4° |
| C25 | C26 | N12 | 113.1° | 110.6° |
| C25 | C26 | C27 | 103.6° | 103.6° |
| C25 | C26 | H46 | 110.0° | 110.6° |
| N12 | C26 | C27 | 109.9° | 110.6° |
| N12 | C26 | H46 | 110.2° | 110.6° |
| C26 | N12 | H47 | 118.1° | 120.1° |
| C26 | N12 | C23 | 123.8° | 120.0° |
| C27 | C26 | H46 | 109.8° | 110.8° |
| C26 | C27 | C28 | 102.1° | 103.5° |
| C26 | C27 | H48 | 111.3° | 110.6° |
| C26 | C27 | H49 | 111.3° | 110.6° |
| H47 | N12 | C23 | 118.1° | 120.0° |
| C28 | C27 | H48 | 111.3° | 110.6° |
| C28 | C27 | H49 | 111.3° | 110.6° |
| C27 | C28 | O10 | 122.5° | 125.4° |
| H48 | C27 | H49 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 124.2° | 120.0° |
| N1 | C1 | C2 | H3 | 119.3° | 120.0° |
| N1 | C1 | C3 | H3 | 117.7° | 120.0° |
| N1 | C1 | C2 | O1 | 138.9° | 20.0° |
| N1 | C1 | C3 | C4 | 90.6° | 65.0° |
| N1 | C1 | C3 | H4 | 30.0° | 55.0° |
| N1 | C1 | C3 | H5 | 148.7° | 175.0° |
| N1 | C1 | C2 | N2 | 41.4° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 63.9° |
| H1 | N1 | C1 | C3 | 56.5° | 176.0° |
| H1 | N1 | C1 | H3 | 61.0° | 56.0° |
| H2 | N1 | C1 | C2 | 60.0° | 60.0° |
| H2 | N1 | C1 | C3 | 176.5° | 60.0° |
| H2 | N1 | C1 | H3 | 59.1° | 180.0° |
| C2 | C1 | C3 | H3 | 116.5° | 119.9° |
| C1 | C2 | O1 | N2 | 179.7° | 180.0° |
| C2 | C1 | C3 | C4 | 143.6° | 175.0° |
| C2 | C1 | C3 | H4 | 95.8° | 65.0° |
| C2 | C1 | C3 | H5 | 22.9° | 55.0° |
| C1 | C2 | N2 | C6 | 177.8° | 180.0° |
| C1 | C2 | N2 | H11 | 2.2° | 0.0° |
| C3 | C1 | C2 | O1 | 96.9° | 100.0° |
| C1 | C3 | C4 | H4 | 120.7° | 120.0° |
| C1 | C3 | C4 | H5 | 120.7° | 120.0° |
| C1 | C3 | H4 | H5 | 118.0° | 120.0° |
| C1 | C3 | C4 | S1 | 135.0° | 180.0° |
| C1 | C3 | C4 | H6 | 14.8° | 60.0° |
| C1 | C3 | C4 | H7 | 104.7° | 60.0° |
| C3 | C1 | C2 | N2 | 82.8° | 80.0° |
| H3 | C1 | C2 | O1 | 19.6° | 140.0° |
| H3 | C1 | C3 | C4 | 27.1° | 55.1° |
| H3 | C1 | C3 | H4 | 147.7° | 175.1° |
| H3 | C1 | C3 | H5 | 93.6° | 65.0° |
| H3 | C1 | C2 | N2 | 160.7° | 40.0° |
| O1 | C2 | N2 | C6 | 1.9° | 0.0° |
| O1 | C2 | N2 | H11 | 178.1° | 180.0° |
| C4 | C3 | H4 | H5 | 118.0° | 120.0° |
| C3 | C4 | S1 | H6 | 120.2° | 119.9° |
| C3 | C4 | S1 | H7 | 120.2° | 120.0° |
| C3 | C4 | H6 | H7 | 119.4° | 120.0° |
| C3 | C4 | S1 | C5 | 79.3° | 180.0° |
| H4 | C3 | C4 | S1 | 104.3° | 60.0° |
| H4 | C3 | C4 | H6 | 135.5° | 180.0° |
| H4 | C3 | C4 | H7 | 15.9° | 60.0° |
| H5 | C3 | C4 | S1 | 14.4° | 60.0° |
| H5 | C3 | C4 | H6 | 105.8° | 60.0° |
| H5 | C3 | C4 | H7 | 134.6° | 180.0° |
| S1 | C4 | H6 | H7 | 119.4° | 120.0° |
| C4 | S1 | C5 | H8 | 180.0° | 60.0° |
| C4 | S1 | C5 | H9 | 60.0° | 60.0° |
| C4 | S1 | C5 | H10 | 60.0° | 180.0° |
| H6 | C4 | S1 | C5 | 40.9° | 60.1° |
| H7 | C4 | S1 | C5 | 160.5° | 60.0° |
| S1 | C5 | H8 | H9 | 120.0° | 120.0° |
| S1 | C5 | H8 | H10 | 120.0° | 120.0° |
| S1 | C5 | H9 | H10 | 120.0° | 120.0° |
| H8 | C5 | H9 | H10 | 120.0° | 120.0° |
| C6 | N2 | H11 | C2 | 180.0° | 180.0° |
| N2 | C6 | C7 | C8 | 125.2° | 120.0° |
| N2 | C6 | C7 | H12 | 118.7° | 120.0° |
| N2 | C6 | C8 | H12 | 116.9° | 120.1° |
| N2 | C6 | C7 | O2 | 162.8° | 0.0° |
| N2 | C6 | C8 | C9 | 79.4° | 65.0° |
| N2 | C6 | C8 | H13 | 41.4° | 55.0° |
| N2 | C6 | C8 | H14 | 159.8° | 175.0° |
| N2 | C6 | C7 | N6 | 17.6° | 180.0° |
| H11 | N2 | C6 | C7 | 113.9° | 25.0° |
| H11 | N2 | C6 | C8 | 11.4° | 94.9° |
| H11 | N2 | C6 | H12 | 127.8° | 145.0° |
| C7 | C6 | C8 | H12 | 116.1° | 120.0° |
| C6 | C7 | O2 | N6 | 179.6° | 180.0° |
| C7 | C6 | C8 | C9 | 153.5° | 175.0° |
| C7 | C6 | C8 | H13 | 85.7° | 65.0° |
| C7 | C6 | C8 | H14 | 32.8° | 55.0° |
| C6 | C7 | N6 | C12 | 171.1° | 180.0° |
| C6 | C7 | N6 | H24 | 8.9° | 0.0° |
| C7 | C6 | N2 | C2 | 66.1° | 155.0° |
| C8 | C6 | C7 | O2 | 72.0° | 120.0° |
| C6 | C8 | C9 | H13 | 120.8° | 120.0° |
| C6 | C8 | C9 | H14 | 120.8° | 120.0° |
| C6 | C8 | H13 | H14 | 117.7° | 120.1° |
| C6 | C8 | C9 | C10 | 155.4° | 180.0° |
| C6 | C8 | C9 | H15 | 84.5° | 60.0° |
| C6 | C8 | C9 | H16 | 35.2° | 60.0° |
| C8 | C6 | N2 | C2 | 168.6° | 85.0° |
| C8 | C6 | C7 | N6 | 107.6° | 60.0° |
| H12 | C6 | C7 | O2 | 44.1° | 120.0° |
| H12 | C6 | C8 | C9 | 37.5° | 55.1° |
| H12 | C6 | C8 | H13 | 158.3° | 175.0° |
| H12 | C6 | C8 | H14 | 83.3° | 64.9° |
| H12 | C6 | N2 | C2 | 52.2° | 35.0° |
| H12 | C6 | C7 | N6 | 136.3° | 60.0° |
| O2 | C7 | N6 | C12 | 9.3° | 0.0° |
| O2 | C7 | N6 | H24 | 170.6° | 180.0° |
| C9 | C8 | H13 | H14 | 117.7° | 120.0° |
| C8 | C9 | C10 | H15 | 120.2° | 120.0° |
| C8 | C9 | C10 | H16 | 120.2° | 120.0° |
| C8 | C9 | H15 | H16 | 119.5° | 120.0° |
| C8 | C9 | C10 | N3 | 151.5° | 180.0° |
| C8 | C9 | C10 | H17 | 88.1° | 60.0° |
| C8 | C9 | C10 | H18 | 31.1° | 60.0° |
| H13 | C8 | C9 | C10 | 34.6° | 60.0° |
| H13 | C8 | C9 | H15 | 154.8° | 180.0° |
| H13 | C8 | C9 | H16 | 85.6° | 60.0° |
| H14 | C8 | C9 | C10 | 83.9° | 60.0° |
| H14 | C8 | C9 | H15 | 36.3° | 60.0° |
| H14 | C8 | C9 | H16 | 155.9° | 180.0° |
| C10 | C9 | H15 | H16 | 119.5° | 120.0° |
| C9 | C10 | N3 | H17 | 120.4° | 120.0° |
| C9 | C10 | N3 | H18 | 120.4° | 120.0° |
| C9 | C10 | H17 | H18 | 118.8° | 120.0° |
| C9 | C10 | N3 | C11 | 164.0° | 180.0° |
| C9 | C10 | N3 | H19 | 16.0° | 0.0° |
| H15 | C9 | C10 | N3 | 31.3° | 60.0° |
| H15 | C9 | C10 | H17 | 151.8° | 180.0° |
| H15 | C9 | C10 | H18 | 89.0° | 60.0° |
| H16 | C9 | C10 | N3 | 88.3° | 60.0° |
| H16 | C9 | C10 | H17 | 32.1° | 60.0° |
| H16 | C9 | C10 | H18 | 151.3° | 180.0° |
| N3 | C10 | H17 | H18 | 118.7° | 120.0° |
| C10 | N3 | C11 | H19 | 180.0° | 180.0° |
| C10 | N3 | C11 | N4 | 0.6° | 0.0° |
| C10 | N3 | C11 | N5 | 179.8° | 180.0° |
| H17 | C10 | N3 | C11 | 43.6° | 60.0° |
| H17 | C10 | N3 | H19 | 136.4° | 120.0° |
| H18 | C10 | N3 | C11 | 75.6° | 60.0° |
| H18 | C10 | N3 | H19 | 104.5° | 120.0° |
| N3 | C11 | N4 | N5 | 179.7° | 180.0° |
| N3 | C11 | N4 | H20 | 179.7° | 0.0° |
| N3 | C11 | N4 | H21 | 0.3° | 179.9° |
| N3 | C11 | N5 | H22 | 179.7° | 0.0° |
| N3 | C11 | N5 | H23 | 0.3° | 179.9° |
| H19 | N3 | C11 | N4 | 179.4° | 180.0° |
| H19 | N3 | C11 | N5 | 0.3° | 0.0° |
| C11 | N4 | H20 | H21 | 180.0° | 179.9° |
| N4 | C11 | N5 | H22 | 0.0° | 180.0° |
| N4 | C11 | N5 | H23 | 180.0° | 0.1° |
| N5 | C11 | N4 | H20 | 0.0° | 180.0° |
| N5 | C11 | N4 | H21 | 180.0° | 0.1° |
| C11 | N5 | H22 | H23 | 180.0° | 179.9° |
| C12 | N6 | H24 | C7 | 180.0° | 179.9° |
| N6 | C12 | C13 | C14 | 124.2° | 120.0° |
| N6 | C12 | C13 | H25 | 118.7° | 120.0° |
| N6 | C12 | C14 | H25 | 119.9° | 120.0° |
| N6 | C12 | C13 | O3 | 19.4° | 0.0° |
| N6 | C12 | C14 | O4 | 46.1° | 65.0° |
| N6 | C12 | C14 | C15 | 75.6° | 55.0° |
| N6 | C12 | C14 | H26 | 165.7° | 175.0° |
| N6 | C12 | C13 | N7 | 160.6° | 180.0° |
| H24 | N6 | C12 | C13 | 78.5° | 25.0° |
| H24 | N6 | C12 | C14 | 44.1° | 94.9° |
| H24 | N6 | C12 | H25 | 163.4° | 145.0° |
| C13 | C12 | C14 | H25 | 117.2° | 120.0° |
| C12 | C13 | O3 | N7 | 180.0° | 179.9° |
| C13 | C12 | C14 | O4 | 76.7° | 55.0° |
| C13 | C12 | C14 | C15 | 161.6° | 175.0° |
| C13 | C12 | C14 | H26 | 42.9° | 65.0° |
| C12 | C13 | N7 | C16 | 179.5° | 180.0° |
| C12 | C13 | N7 | H31 | 0.5° | 0.0° |
| C13 | C12 | N6 | C7 | 101.5° | 155.0° |
| C14 | C12 | C13 | O3 | 104.9° | 120.0° |
| C12 | C14 | O4 | C15 | 122.3° | 120.0° |
| C12 | C14 | O4 | H26 | 118.7° | 120.1° |
| C12 | C14 | C15 | H26 | 118.5° | 120.1° |
| C12 | C14 | O4 | H27 | 180.0° | 180.0° |
| C12 | C14 | C15 | H28 | 180.0° | 60.0° |
| C12 | C14 | C15 | H29 | 60.0° | 60.0° |
| C12 | C14 | C15 | H30 | 60.0° | 179.9° |
| C14 | C12 | N6 | C7 | 135.9° | 85.0° |
| C14 | C12 | C13 | N7 | 75.2° | 60.0° |
| H25 | C12 | C13 | O3 | 138.1° | 120.0° |
| H25 | C12 | C14 | O4 | 166.0° | 175.0° |
| H25 | C12 | C14 | C15 | 44.3° | 65.0° |
| H25 | C12 | C14 | H26 | 74.3° | 55.0° |
| H25 | C12 | N6 | C7 | 16.6° | 35.0° |
| H25 | C12 | C13 | N7 | 41.9° | 60.0° |
| O3 | C13 | N7 | C16 | 0.5° | 0.0° |
| O3 | C13 | N7 | H31 | 179.5° | 180.0° |
| O4 | C14 | C15 | H26 | 119.7° | 119.9° |
| O4 | C14 | C15 | H28 | 58.2° | 180.0° |
| O4 | C14 | C15 | H29 | 178.2° | 60.0° |
| O4 | C14 | C15 | H30 | 61.8° | 59.9° |
| C15 | C14 | O4 | H27 | 57.7° | 60.0° |
| C14 | C15 | H28 | H29 | 120.0° | 120.0° |
| C14 | C15 | H28 | H30 | 120.0° | 120.1° |
| C14 | C15 | H29 | H30 | 120.0° | 120.0° |
| H26 | C14 | O4 | H27 | 61.3° | 59.9° |
| H26 | C14 | C15 | H28 | 61.5° | 60.1° |
| H26 | C14 | C15 | H29 | 58.5° | 179.9° |
| H26 | C14 | C15 | H30 | 178.5° | 60.0° |
| H28 | C15 | H29 | H30 | 120.0° | 120.0° |
| C16 | N7 | H31 | C13 | 180.0° | 180.0° |
| N7 | C16 | C17 | H32 | 120.7° | 120.1° |
| N7 | C16 | C17 | H33 | 120.7° | 120.1° |
| N7 | C16 | H32 | H33 | 118.0° | 120.0° |
| N7 | C16 | C17 | O5 | 18.8° | 0.0° |
| N7 | C16 | C17 | N8 | 161.1° | 180.0° |
| H31 | N7 | C16 | C17 | 113.6° | 0.0° |
| H31 | N7 | C16 | H32 | 125.7° | 120.0° |
| H31 | N7 | C16 | H33 | 7.1° | 120.0° |
| C17 | C16 | H32 | H33 | 118.0° | 119.9° |
| C16 | C17 | O5 | N8 | 179.9° | 180.0° |
| C16 | C17 | N8 | C18 | 179.9° | 175.1° |
| C16 | C17 | N8 | H34 | 0.1° | 4.9° |
| C17 | C16 | N7 | C13 | 66.4° | 180.0° |
| H32 | C16 | C17 | O5 | 139.5° | 120.0° |
| H32 | C16 | N7 | C13 | 54.2° | 60.0° |
| H32 | C16 | C17 | N8 | 40.5° | 59.9° |
| H33 | C16 | C17 | O5 | 101.9° | 120.1° |
| H33 | C16 | N7 | C13 | 172.9° | 60.0° |
| H33 | C16 | C17 | N8 | 78.2° | 60.0° |
| O5 | C17 | N8 | C18 | 0.2° | 4.9° |
| O5 | C17 | N8 | H34 | 179.8° | 175.1° |
| C18 | N8 | H34 | C17 | 180.0° | 179.9° |
| N8 | C18 | C19 | C20 | 122.4° | 120.0° |
| N8 | C18 | C19 | H35 | 120.8° | 120.0° |
| N8 | C18 | C20 | H35 | 119.5° | 120.0° |
| N8 | C18 | C19 | O6 | 40.0° | 0.0° |
| N8 | C18 | C20 | C21 | 63.1° | 65.6° |
| N8 | C18 | C20 | H36 | 57.4° | 54.4° |
| N8 | C18 | C20 | H37 | 176.3° | 174.4° |
| N8 | C18 | C19 | N10 | 140.6° | 180.0° |
| H34 | N8 | C18 | C19 | 112.2° | 98.3° |
| H34 | N8 | C18 | C20 | 8.4° | 21.7° |
| H34 | N8 | C18 | H35 | 127.4° | 141.7° |
| C19 | C18 | C20 | H35 | 116.9° | 120.0° |
| C18 | C19 | O6 | N10 | 179.4° | 179.9° |
| C19 | C18 | C20 | C21 | 173.3° | 174.4° |
| C19 | C18 | C20 | H36 | 66.1° | 65.6° |
| C19 | C18 | C20 | H37 | 52.8° | 54.4° |
| C18 | C19 | N10 | C22 | 159.5° | 180.0° |
| C18 | C19 | N10 | H40 | 20.5° | 0.1° |
| C19 | C18 | N8 | C17 | 67.8° | 81.6° |
| C20 | C18 | C19 | O6 | 82.5° | 120.0° |
| C18 | C20 | C21 | H36 | 120.5° | 119.9° |
| C18 | C20 | C21 | H37 | 120.5° | 120.0° |
| C18 | C20 | H36 | H37 | 118.3° | 120.0° |
| C18 | C20 | C21 | O7 | 5.2° | 5.6° |
| C18 | C20 | C21 | N9 | 175.2° | 174.5° |
| C20 | C18 | N8 | C17 | 171.6° | 158.3° |
| C20 | C18 | C19 | N10 | 97.0° | 60.0° |
| H35 | C18 | C19 | O6 | 160.7° | 120.0° |
| H35 | C18 | C20 | C21 | 56.4° | 54.4° |
| H35 | C18 | C20 | H36 | 176.9° | 174.3° |
| H35 | C18 | C20 | H37 | 64.2° | 65.6° |
| H35 | C18 | N8 | C17 | 52.6° | 38.4° |
| H35 | C18 | C19 | N10 | 19.8° | 60.0° |
| O6 | C19 | N10 | C22 | 19.8° | 0.1° |
| O6 | C19 | N10 | H40 | 160.2° | 180.0° |
| C21 | C20 | H36 | H37 | 118.4° | 120.1° |
| C20 | C21 | O7 | N9 | 179.7° | 180.0° |
| C20 | C21 | N9 | H38 | 179.7° | 0.0° |
| C20 | C21 | N9 | H39 | 0.3° | 180.0° |
| H36 | C20 | C21 | O7 | 115.4° | 125.5° |
| H36 | C20 | C21 | N9 | 64.3° | 54.5° |
| H37 | C20 | C21 | O7 | 125.7° | 114.4° |
| H37 | C20 | C21 | N9 | 54.6° | 65.6° |
| O7 | C21 | N9 | H38 | 0.0° | 180.0° |
| O7 | C21 | N9 | H39 | 180.0° | 0.0° |
| C21 | N9 | H38 | H39 | 180.0° | 180.0° |
| C22 | N10 | H40 | C19 | 180.0° | 179.9° |
| N10 | C22 | C23 | C24 | 121.9° | 120.0° |
| N10 | C22 | C23 | H41 | 117.5° | 119.9° |
| N10 | C22 | C24 | H41 | 120.9° | 120.0° |
| N10 | C22 | C23 | O8 | 66.5° | 0.0° |
| N10 | C22 | C24 | H42 | 180.0° | 60.0° |
| N10 | C22 | C24 | H43 | 60.0° | 180.0° |
| N10 | C22 | C24 | H44 | 60.0° | 60.0° |
| N10 | C22 | C23 | N12 | 112.4° | 180.0° |
| H40 | N10 | C22 | C23 | 99.3° | 25.0° |
| H40 | N10 | C22 | C24 | 23.7° | 95.0° |
| H40 | N10 | C22 | H41 | 143.9° | 144.9° |
| C23 | C22 | C24 | H41 | 120.6° | 120.0° |
| C22 | C23 | O8 | N12 | 178.7° | 180.0° |
| C23 | C22 | C24 | H42 | 61.5° | 60.0° |
| C23 | C22 | C24 | H43 | 178.5° | 60.0° |
| C23 | C22 | C24 | H44 | 58.5° | 180.0° |
| C22 | C23 | N12 | C26 | 168.0° | 180.0° |
| C22 | C23 | N12 | H47 | 12.0° | 0.0° |
| C23 | C22 | N10 | C19 | 80.7° | 155.0° |
| C24 | C22 | C23 | O8 | 55.4° | 120.0° |
| C22 | C24 | H42 | H43 | 120.0° | 120.0° |
| C22 | C24 | H42 | H44 | 120.0° | 120.0° |
| C22 | C24 | H43 | H44 | 120.0° | 120.0° |
| C24 | C22 | N10 | C19 | 156.3° | 85.0° |
| C24 | C22 | C23 | N12 | 125.7° | 60.0° |
| H41 | C22 | C23 | O8 | 176.1° | 119.9° |
| H41 | C22 | C24 | H42 | 59.1° | 180.0° |
| H41 | C22 | C24 | H43 | 60.9° | 60.0° |
| H41 | C22 | C24 | H44 | 179.1° | 60.0° |
| H41 | C22 | N10 | C19 | 36.1° | 35.0° |
| H41 | C22 | C23 | N12 | 5.1° | 60.1° |
| O8 | C23 | N12 | C26 | 10.8° | 0.0° |
| O8 | C23 | N12 | H47 | 169.3° | 180.0° |
| H42 | C24 | H43 | H44 | 120.0° | 120.0° |
| C25 | N11 | C28 | H45 | 180.0° | 179.7° |
| N11 | C25 | C26 | O9 | 180.0° | 180.0° |
| N11 | C25 | C26 | N12 | 113.8° | 118.5° |
| N11 | C25 | C26 | C27 | 5.1° | 0.0° |
| N11 | C25 | C26 | H46 | 122.5° | 118.7° |
| C25 | N11 | C28 | C27 | 2.2° | 0.0° |
| C25 | N11 | C28 | O10 | 177.5° | 180.0° |
| C28 | N11 | C25 | C26 | 2.0° | 0.0° |
| C28 | N11 | C25 | O9 | 178.0° | 180.0° |
| N11 | C28 | C27 | C26 | 5.2° | 0.0° |
| N11 | C28 | C27 | O10 | 179.6° | 180.0° |
| N11 | C28 | C27 | H48 | 113.6° | 118.5° |
| N11 | C28 | C27 | H49 | 124.0° | 118.5° |
| H45 | N11 | C25 | C26 | 178.0° | 179.7° |
| H45 | N11 | C25 | O9 | 2.0° | 0.2° |
| H45 | N11 | C28 | C27 | 177.8° | 179.7° |
| H45 | N11 | C28 | O10 | 2.5° | 0.2° |
| C25 | C26 | N12 | C27 | 115.3° | 114.1° |
| C25 | C26 | N12 | H46 | 123.6° | 122.8° |
| C25 | C26 | C27 | H46 | 117.5° | 118.6° |
| C25 | C26 | N12 | H47 | 125.6° | 93.5° |
| C25 | C26 | C27 | C28 | 5.8° | 0.0° |
| C25 | C26 | C27 | H48 | 113.0° | 118.5° |
| C25 | C26 | C27 | H49 | 124.6° | 118.5° |
| C25 | C26 | N12 | C23 | 54.4° | 86.5° |
| O9 | C25 | C26 | N12 | 66.1° | 61.5° |
| O9 | C25 | C26 | C27 | 174.9° | 180.0° |
| O9 | C25 | C26 | H46 | 57.6° | 61.3° |
| N12 | C26 | C27 | H46 | 121.4° | 122.9° |
| C26 | N12 | H47 | C23 | 180.0° | 180.0° |
| N12 | C26 | C27 | C28 | 115.4° | 118.5° |
| N12 | C26 | C27 | H48 | 125.8° | 123.0° |
| N12 | C26 | C27 | H49 | 3.4° | 0.0° |
| C27 | C26 | N12 | H47 | 119.1° | 20.6° |
| C26 | C27 | C28 | H48 | 118.8° | 118.5° |
| C26 | C27 | C28 | H49 | 118.8° | 118.5° |
| C26 | C27 | H48 | H49 | 123.4° | 122.9° |
| C26 | C27 | C28 | O10 | 174.5° | 180.0° |
| C27 | C26 | N12 | C23 | 60.9° | 159.4° |
| H46 | C26 | N12 | H47 | 2.0° | 143.6° |
| H46 | C26 | C27 | C28 | 123.2° | 118.6° |
| H46 | C26 | C27 | H48 | 4.5° | 0.1° |
| H46 | C26 | C27 | H49 | 117.9° | 122.9° |
| H46 | C26 | N12 | C23 | 178.0° | 36.4° |
| C28 | C27 | H48 | H49 | 123.4° | 123.0° |
| H48 | C27 | C28 | O10 | 66.7° | 61.5° |
| H49 | C27 | C28 | O10 | 55.6° | 61.5° |
