PRD_001129
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 | 1.52Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| 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 | 1.47Å | 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 | 1.47Å | 1.48Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.57Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.24Å | |
| C14 | O4 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| 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 | 1.46Å | |
| 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 | 1.46Å | 1.46Å | |
| N8 | H34 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | O6 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| 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 | 1.46Å | 1.46Å | |
| N10 | H40 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| 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 | |
| C26 | C25 | sing | 1.51Å | 1.52Å | |
| O9 | C25 | doub | 1.21Å | 1.23Å | |
| C25 | N12 | sing | 1.35Å | 1.34Å | |
| N11 | C26 | sing | 1.46Å | 1.45Å | |
| N11 | H45 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | C27 | sing | 1.51Å | 1.51Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| O11 | C28 | doub | 1.21Å | 1.25Å | |
| C28 | O10 | sing | 1.34Å | 1.25Å | |
| O10 | H49 | sing | 0.97Å | 0.95Å | |
| N12 | H50 | sing | 0.97Å | 1.00Å | |
| N12 | H51 | sing | 0.97Å | 1.00Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C7 | N6 | sing | 1.35Å | 1.33Å | |
| C13 | N7 | sing | 1.35Å | 1.33Å | |
| C17 | N8 | sing | 1.35Å | 1.33Å | |
| C19 | N10 | sing | 1.35Å | 1.33Å | |
| C23 | N11 | sing | 1.35Å | 1.33Å |
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 | 114.8° | 109.5° |
| N1 | C1 | C3 | 109.7° | 109.5° |
| N1 | C1 | H3 | 108.1° | 109.5° |
| H1 | N1 | H2 | 109.4° | 111.0° |
| C2 | C1 | C3 | 108.7° | 109.5° |
| C2 | C1 | H3 | 107.6° | 109.5° |
| C1 | C2 | O1 | 119.8° | 120.0° |
| C1 | C2 | N2 | 117.5° | 120.0° |
| C3 | C1 | H3 | 107.7° | 109.5° |
| C1 | C3 | C4 | 114.8° | 109.4° |
| C1 | C3 | H4 | 108.1° | 109.4° |
| C1 | C3 | H5 | 108.1° | 109.5° |
| O1 | C2 | N2 | 122.7° | 120.0° |
| C4 | C3 | H4 | 108.2° | 109.5° |
| C4 | C3 | H5 | 108.1° | 109.5° |
| C3 | C4 | S1 | 109.1° | 109.4° |
| C3 | C4 | H6 | 109.6° | 109.5° |
| C3 | C4 | H7 | 109.6° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| S1 | C4 | H6 | 109.6° | 109.4° |
| S1 | C4 | H7 | 109.6° | 109.5° |
| C4 | S1 | C5 | 100.4° | 103.0° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| S1 | C5 | H8 | 109.5° | 109.5° |
| S1 | C5 | H9 | 109.5° | 109.4° |
| S1 | C5 | H10 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.5° |
| C6 | N2 | H11 | 119.1° | 120.0° |
| N2 | C6 | C7 | 114.4° | 109.5° |
| N2 | C6 | C8 | 110.3° | 109.4° |
| N2 | C6 | H12 | 108.1° | 109.5° |
| C6 | N2 | C2 | 121.8° | 120.0° |
| H11 | N2 | C2 | 119.1° | 120.0° |
| C7 | C6 | C8 | 109.3° | 109.4° |
| C7 | C6 | H12 | 107.3° | 109.5° |
| C6 | C7 | O2 | 120.0° | 120.0° |
| C6 | C7 | N6 | 116.8° | 120.0° |
| C8 | C6 | H12 | 107.3° | 109.5° |
| C6 | C8 | C9 | 115.0° | 109.5° |
| C6 | C8 | H13 | 108.1° | 109.5° |
| C6 | C8 | H14 | 108.1° | 109.5° |
| O2 | C7 | N6 | 123.2° | 120.0° |
| C9 | C8 | H13 | 108.1° | 109.4° |
| C9 | C8 | H14 | 108.1° | 109.4° |
| C8 | C9 | C10 | 109.9° | 109.5° |
| C8 | C9 | H15 | 109.3° | 109.5° |
| C8 | C9 | H16 | 109.4° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| C10 | C9 | H15 | 109.4° | 109.5° |
| C10 | C9 | H16 | 109.4° | 109.4° |
| C9 | C10 | N3 | 113.6° | 109.5° |
| C9 | C10 | H17 | 108.4° | 109.5° |
| C9 | C10 | H18 | 108.4° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| N3 | C10 | H17 | 108.4° | 109.5° |
| N3 | C10 | H18 | 108.4° | 109.4° |
| C10 | N3 | C11 | 124.6° | 120.0° |
| C10 | N3 | H19 | 117.7° | 120.0° |
| H17 | C10 | H18 | 109.5° | 109.4° |
| C11 | N3 | H19 | 117.7° | 120.0° |
| N3 | C11 | N4 | 120.6° | 120.0° |
| N3 | C11 | N5 | 119.9° | 120.0° |
| N4 | C11 | N5 | 119.5° | 120.0° |
| C11 | N4 | H20 | 120.0° | 120.0° |
| C11 | N4 | H21 | 120.0° | 120.0° |
| C11 | N5 | H22 | 120.0° | 120.0° |
| C11 | N5 | H23 | 120.0° | 120.0° |
| H20 | N4 | H21 | 120.0° | 120.0° |
| H22 | N5 | H23 | 120.0° | 120.0° |
| C12 | N6 | H24 | 118.2° | 120.0° |
| N6 | C12 | C13 | 112.0° | 109.5° |
| N6 | C12 | C14 | 111.5° | 109.5° |
| N6 | C12 | H25 | 108.3° | 109.4° |
| C12 | N6 | C7 | 123.5° | 120.0° |
| H24 | N6 | C7 | 118.2° | 120.0° |
| C13 | C12 | C14 | 110.0° | 109.5° |
| C13 | C12 | H25 | 107.6° | 109.5° |
| C12 | C13 | O3 | 120.9° | 120.0° |
| C12 | C13 | N7 | 116.3° | 120.0° |
| C14 | C12 | H25 | 107.2° | 109.5° |
| C12 | C14 | O4 | 110.2° | 109.5° |
| C12 | C14 | C15 | 111.1° | 109.5° |
| C12 | C14 | H26 | 108.0° | 109.4° |
| O3 | C13 | N7 | 122.8° | 120.0° |
| O4 | C14 | C15 | 109.2° | 109.5° |
| O4 | C14 | H26 | 109.7° | 109.5° |
| C14 | O4 | H27 | 109.5° | 114.0° |
| C15 | C14 | H26 | 108.5° | 109.5° |
| C14 | C15 | H28 | 109.5° | 109.4° |
| C14 | C15 | H29 | 109.5° | 109.4° |
| C14 | C15 | H30 | 109.5° | 109.5° |
| H28 | C15 | H29 | 109.4° | 109.5° |
| H28 | C15 | H30 | 109.5° | 109.5° |
| H29 | C15 | H30 | 109.5° | 109.5° |
| C16 | N7 | H31 | 119.1° | 120.0° |
| N7 | C16 | C17 | 111.8° | 109.5° |
| N7 | C16 | H32 | 108.9° | 109.5° |
| N7 | C16 | H33 | 108.9° | 109.5° |
| C16 | N7 | C13 | 121.8° | 120.0° |
| H31 | N7 | C13 | 119.1° | 120.0° |
| C17 | C16 | H32 | 108.9° | 109.5° |
| C17 | C16 | H33 | 108.9° | 109.5° |
| C16 | C17 | O5 | 121.2° | 120.0° |
| C16 | C17 | N8 | 115.6° | 120.0° |
| H32 | C16 | H33 | 109.5° | 109.5° |
| O5 | C17 | N8 | 123.1° | 120.1° |
| C18 | N8 | H34 | 119.0° | 120.1° |
| N8 | C18 | C19 | 112.3° | 109.5° |
| N8 | C18 | C20 | 109.8° | 109.5° |
| N8 | C18 | H35 | 108.2° | 109.5° |
| C18 | N8 | C17 | 122.1° | 120.0° |
| H34 | N8 | C17 | 118.9° | 120.0° |
| C19 | C18 | C20 | 111.7° | 109.5° |
| C19 | C18 | H35 | 107.3° | 109.4° |
| C18 | C19 | O6 | 120.5° | 120.0° |
| C18 | C19 | N10 | 116.7° | 120.0° |
| C20 | C18 | H35 | 107.3° | 109.5° |
| C18 | C20 | C21 | 112.5° | 109.5° |
| C18 | C20 | H36 | 108.7° | 109.5° |
| C18 | C20 | H37 | 108.7° | 109.5° |
| O6 | C19 | N10 | 122.8° | 120.0° |
| C21 | C20 | H36 | 108.7° | 109.5° |
| C21 | C20 | H37 | 108.7° | 109.5° |
| C20 | C21 | O7 | 121.0° | 120.0° |
| C20 | C21 | N9 | 116.4° | 120.0° |
| H36 | C20 | H37 | 109.4° | 109.5° |
| O7 | C21 | N9 | 122.5° | 120.0° |
| C21 | N9 | H38 | 120.0° | 120.1° |
| C21 | N9 | H39 | 120.0° | 120.0° |
| H38 | N9 | H39 | 120.0° | 119.9° |
| C22 | N10 | H40 | 119.2° | 120.1° |
| N10 | C22 | C23 | 111.4° | 109.5° |
| N10 | C22 | C24 | 111.1° | 109.5° |
| N10 | C22 | H41 | 108.3° | 109.5° |
| C22 | N10 | C19 | 121.6° | 119.9° |
| H40 | N10 | C19 | 119.2° | 120.0° |
| C23 | C22 | C24 | 111.0° | 109.5° |
| C23 | C22 | H41 | 107.5° | 109.5° |
| C22 | C23 | O8 | 121.5° | 120.0° |
| C22 | C23 | N11 | 115.4° | 120.0° |
| C24 | C22 | H41 | 107.4° | 109.5° |
| C22 | C24 | H42 | 109.5° | 109.5° |
| C22 | C24 | H43 | 109.5° | 109.5° |
| C22 | C24 | H44 | 109.5° | 109.5° |
| O8 | C23 | N11 | 123.1° | 120.0° |
| H42 | C24 | H43 | 109.5° | 109.5° |
| H42 | C24 | H44 | 109.5° | 109.4° |
| H43 | C24 | H44 | 109.4° | 109.5° |
| C26 | C25 | O9 | 119.4° | 120.0° |
| C26 | C25 | N12 | 118.2° | 120.0° |
| C25 | C26 | N11 | 110.4° | 109.5° |
| C25 | C26 | C27 | 111.3° | 109.5° |
| C25 | C26 | H46 | 108.3° | 109.5° |
| O9 | C25 | N12 | 122.4° | 120.0° |
| C25 | N12 | H50 | 120.0° | 120.0° |
| C25 | N12 | H51 | 120.0° | 120.0° |
| C26 | N11 | H45 | 119.0° | 120.0° |
| N11 | C26 | C27 | 109.7° | 109.5° |
| N11 | C26 | H46 | 109.0° | 109.5° |
| C26 | N11 | C23 | 122.0° | 120.0° |
| H45 | N11 | C23 | 119.0° | 120.0° |
| C27 | C26 | H46 | 108.1° | 109.5° |
| C26 | C27 | C28 | 111.9° | 109.5° |
| C26 | C27 | H47 | 108.8° | 109.5° |
| C26 | C27 | H48 | 108.8° | 109.5° |
| C28 | C27 | H47 | 108.9° | 109.4° |
| C28 | C27 | H48 | 108.9° | 109.5° |
| C27 | C28 | O11 | 118.4° | 120.0° |
| C27 | C28 | O10 | 118.1° | 120.0° |
| H47 | C27 | H48 | 109.5° | 109.5° |
| O11 | C28 | O10 | 123.5° | 120.0° |
| C28 | O10 | H49 | 109.5° | 117.0° |
| H50 | N12 | H51 | 120.0° | 120.0° |
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 | 123.3° | 120.0° |
| N1 | C1 | C2 | H3 | 120.3° | 120.0° |
| N1 | C1 | C3 | H3 | 117.4° | 120.0° |
| N1 | C1 | C2 | O1 | 172.0° | 20.0° |
| N1 | C1 | C3 | C4 | 77.8° | 65.0° |
| N1 | C1 | C3 | H4 | 43.0° | 55.0° |
| N1 | C1 | C3 | H5 | 161.4° | 175.0° |
| N1 | C1 | C2 | N2 | 8.4° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C3 | 57.2° | 60.0° |
| H1 | N1 | C1 | H3 | 60.0° | 180.0° |
| H2 | N1 | C1 | C2 | 60.0° | 176.0° |
| H2 | N1 | C1 | C3 | 177.2° | 64.0° |
| H2 | N1 | C1 | H3 | 60.0° | 56.0° |
| C2 | C1 | C3 | H3 | 116.3° | 120.0° |
| C1 | C2 | O1 | N2 | 179.5° | 180.0° |
| C2 | C1 | C3 | C4 | 155.9° | 175.0° |
| C2 | C1 | C3 | H4 | 83.3° | 65.0° |
| C2 | C1 | C3 | H5 | 35.1° | 55.0° |
| C1 | C2 | N2 | C6 | 175.3° | 180.0° |
| C1 | C2 | N2 | H11 | 4.7° | 0.0° |
| C3 | C1 | C2 | O1 | 64.6° | 100.0° |
| C1 | C3 | C4 | H4 | 120.8° | 119.9° |
| C1 | C3 | C4 | H5 | 120.8° | 120.0° |
| C1 | C3 | H4 | H5 | 117.6° | 120.0° |
| C1 | C3 | C4 | S1 | 156.0° | 180.0° |
| C1 | C3 | C4 | H6 | 36.1° | 60.1° |
| C1 | C3 | C4 | H7 | 84.1° | 60.0° |
| C3 | C1 | C2 | N2 | 114.9° | 80.0° |
| H3 | C1 | C2 | O1 | 51.7° | 140.0° |
| H3 | C1 | C3 | C4 | 39.6° | 55.1° |
| H3 | C1 | C3 | H4 | 160.4° | 175.0° |
| H3 | C1 | C3 | H5 | 81.2° | 65.0° |
| H3 | C1 | C2 | N2 | 128.7° | 40.0° |
| O1 | C2 | N2 | C6 | 4.2° | 0.0° |
| O1 | C2 | N2 | H11 | 175.8° | 180.0° |
| C4 | C3 | H4 | H5 | 117.6° | 120.1° |
| C3 | C4 | S1 | H6 | 120.0° | 119.9° |
| C3 | C4 | S1 | H7 | 119.9° | 120.1° |
| C3 | C4 | H6 | H7 | 120.2° | 120.1° |
| C3 | C4 | S1 | C5 | 83.1° | 179.9° |
| H4 | C3 | C4 | S1 | 83.2° | 60.1° |
| H4 | C3 | C4 | H6 | 156.8° | NaN° |
| H4 | C3 | C4 | H7 | 36.7° | 59.9° |
| H5 | C3 | C4 | S1 | 35.2° | 60.0° |
| H5 | C3 | C4 | H6 | 84.7° | 59.9° |
| H5 | C3 | C4 | H7 | 155.1° | 180.0° |
| S1 | C4 | H6 | H7 | 120.2° | 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 | 36.9° | 60.0° |
| H7 | C4 | S1 | C5 | 157.0° | 60.0° |
| S1 | C5 | H8 | H9 | 120.0° | 119.9° |
| S1 | C5 | H8 | H10 | 120.0° | 120.0° |
| S1 | C5 | H9 | H10 | 120.0° | 120.0° |
| H8 | C5 | H9 | H10 | 120.0° | 120.1° |
| C6 | N2 | H11 | C2 | 180.0° | 180.0° |
| N2 | C6 | C7 | C8 | 124.2° | 119.9° |
| N2 | C6 | C7 | H12 | 119.8° | 120.0° |
| N2 | C6 | C8 | H12 | 117.4° | 120.0° |
| N2 | C6 | C7 | O2 | 148.3° | 0.1° |
| N2 | C6 | C8 | C9 | 70.6° | 65.0° |
| N2 | C6 | C8 | H13 | 50.2° | 55.0° |
| N2 | C6 | C8 | H14 | 168.6° | 175.0° |
| N2 | C6 | C7 | N6 | 32.3° | 180.0° |
| H11 | N2 | C6 | C7 | 59.6° | 25.0° |
| H11 | N2 | C6 | C8 | 64.0° | 95.0° |
| H11 | N2 | C6 | H12 | 179.1° | 145.0° |
| C7 | C6 | C8 | H12 | 116.0° | 120.0° |
| C6 | C7 | O2 | N6 | 179.4° | 179.9° |
| C7 | C6 | C8 | C9 | 162.8° | 175.0° |
| C7 | C6 | C8 | H13 | 76.3° | 65.0° |
| C7 | C6 | C8 | H14 | 42.0° | 55.0° |
| C6 | C7 | N6 | C12 | 172.0° | 180.0° |
| C6 | C7 | N6 | H24 | 8.0° | 0.0° |
| C7 | C6 | N2 | C2 | 120.3° | 155.0° |
| C8 | C6 | C7 | O2 | 87.6° | 120.0° |
| C6 | C8 | C9 | H13 | 120.8° | 120.0° |
| C6 | C8 | C9 | H14 | 120.8° | 120.0° |
| C6 | C8 | H13 | H14 | 117.5° | 120.0° |
| C6 | C8 | C9 | C10 | 129.8° | 180.0° |
| C6 | C8 | C9 | H15 | 110.2° | 60.0° |
| C6 | C8 | C9 | H16 | 9.7° | 60.1° |
| C8 | C6 | N2 | C2 | 116.0° | 85.0° |
| C8 | C6 | C7 | N6 | 91.9° | 60.1° |
| H12 | C6 | C7 | O2 | 28.4° | 120.0° |
| H12 | C6 | C8 | C9 | 46.8° | 55.0° |
| H12 | C6 | C8 | H13 | 167.6° | 175.0° |
| H12 | C6 | C8 | H14 | 74.0° | 65.0° |
| H12 | C6 | N2 | C2 | 0.9° | 35.0° |
| H12 | C6 | C7 | N6 | 152.1° | 60.0° |
| O2 | C7 | N6 | C12 | 7.4° | 0.0° |
| O2 | C7 | N6 | H24 | 172.6° | 180.0° |
| C9 | C8 | H13 | H14 | 117.5° | 120.0° |
| C8 | C9 | C10 | H15 | 120.0° | 120.0° |
| C8 | C9 | C10 | H16 | 120.1° | 119.9° |
| C8 | C9 | H15 | H16 | 119.8° | 120.0° |
| C8 | C9 | C10 | N3 | 90.7° | 180.0° |
| C8 | C9 | C10 | H17 | 148.7° | 59.9° |
| C8 | C9 | C10 | H18 | 29.9° | 60.0° |
| H13 | C8 | C9 | C10 | 9.0° | 60.0° |
| H13 | C8 | C9 | H15 | 129.0° | 180.0° |
| H13 | C8 | C9 | H16 | 111.1° | 60.0° |
| H14 | C8 | C9 | C10 | 109.4° | 60.0° |
| H14 | C8 | C9 | H15 | 10.6° | 60.0° |
| H14 | C8 | C9 | H16 | 130.5° | 180.0° |
| C10 | C9 | H15 | H16 | 119.8° | 120.0° |
| C9 | C10 | N3 | H17 | 120.6° | 120.1° |
| C9 | C10 | N3 | H18 | 120.6° | 120.0° |
| C9 | C10 | H17 | H18 | 118.1° | 120.0° |
| C9 | C10 | N3 | C11 | 155.0° | 180.0° |
| C9 | C10 | N3 | H19 | 25.0° | 0.1° |
| H15 | C9 | C10 | N3 | 29.3° | 60.0° |
| H15 | C9 | C10 | H17 | 91.3° | 179.9° |
| H15 | C9 | C10 | H18 | 149.9° | 60.0° |
| H16 | C9 | C10 | N3 | 149.2° | 60.1° |
| H16 | C9 | C10 | H17 | 28.6° | 60.0° |
| H16 | C9 | C10 | H18 | 90.2° | 180.0° |
| N3 | C10 | H17 | H18 | 118.1° | 120.0° |
| C10 | N3 | C11 | H19 | 180.0° | 180.0° |
| C10 | N3 | C11 | N4 | 2.2° | 0.0° |
| C10 | N3 | C11 | N5 | 178.7° | 180.0° |
| H17 | C10 | N3 | C11 | 84.4° | 59.9° |
| H17 | C10 | N3 | H19 | 95.6° | 120.0° |
| H18 | C10 | N3 | C11 | 34.4° | 60.0° |
| H18 | C10 | N3 | H19 | 145.6° | 120.0° |
| N3 | C11 | N4 | N5 | 179.0° | 180.0° |
| N3 | C11 | N4 | H20 | 179.1° | 0.0° |
| N3 | C11 | N4 | H21 | 0.9° | 180.0° |
| N3 | C11 | N5 | H22 | 179.0° | 0.0° |
| N3 | C11 | N5 | H23 | 1.0° | 180.0° |
| H19 | N3 | C11 | N4 | 177.8° | 180.0° |
| H19 | N3 | C11 | N5 | 1.3° | 0.0° |
| C11 | N4 | H20 | H21 | 180.0° | 180.0° |
| N4 | C11 | N5 | H22 | 0.0° | 180.0° |
| N4 | C11 | N5 | H23 | 180.0° | 0.0° |
| N5 | C11 | N4 | H20 | 0.0° | 180.0° |
| N5 | C11 | N4 | H21 | 180.0° | 0.0° |
| C11 | N5 | H22 | H23 | 180.0° | 180.0° |
| C12 | N6 | H24 | C7 | 180.0° | 180.0° |
| N6 | C12 | C13 | C14 | 124.6° | 120.0° |
| N6 | C12 | C13 | H25 | 118.9° | 120.0° |
| N6 | C12 | C14 | H25 | 118.4° | 120.0° |
| N6 | C12 | C13 | O3 | 97.3° | 19.3° |
| N6 | C12 | C14 | O4 | 41.0° | 59.2° |
| N6 | C12 | C14 | C15 | 162.3° | 60.8° |
| N6 | C12 | C14 | H26 | 78.8° | 179.2° |
| N6 | C12 | C13 | N7 | 82.6° | 160.7° |
| H24 | N6 | C12 | C13 | 105.1° | 25.0° |
| H24 | N6 | C12 | C14 | 18.7° | 95.0° |
| H24 | N6 | C12 | H25 | 136.4° | 145.0° |
| C13 | C12 | C14 | H25 | 116.8° | 120.0° |
| C12 | C13 | O3 | N7 | 179.9° | 180.0° |
| C13 | C12 | C14 | O4 | 165.9° | 60.8° |
| C13 | C12 | C14 | C15 | 72.9° | 179.2° |
| C13 | C12 | C14 | H26 | 46.1° | 59.2° |
| C12 | C13 | N7 | C16 | 171.9° | 175.1° |
| C12 | C13 | N7 | H31 | 8.1° | 5.0° |
| C13 | C12 | N6 | C7 | 74.9° | 155.0° |
| C14 | C12 | C13 | O3 | 27.3° | 100.7° |
| C12 | C14 | O4 | C15 | 122.3° | 120.0° |
| C12 | C14 | O4 | H26 | 118.8° | 119.9° |
| C12 | C14 | C15 | H26 | 118.6° | 119.9° |
| C12 | C14 | O4 | H27 | 180.0° | 59.9° |
| C12 | C14 | C15 | H28 | 180.0° | 66.7° |
| C12 | C14 | C15 | H29 | 60.0° | 173.3° |
| C12 | C14 | C15 | H30 | 60.0° | 53.3° |
| C14 | C12 | N6 | C7 | 161.4° | 85.0° |
| C14 | C12 | C13 | N7 | 152.8° | 79.3° |
| H25 | C12 | C13 | O3 | 143.8° | 139.2° |
| H25 | C12 | C14 | O4 | 77.3° | 179.2° |
| H25 | C12 | C14 | C15 | 43.9° | 59.1° |
| H25 | C12 | C14 | H26 | 162.8° | 60.8° |
| H25 | C12 | N6 | C7 | 43.6° | 35.0° |
| H25 | C12 | C13 | N7 | 36.3° | 40.7° |
| O3 | C13 | N7 | C16 | 8.0° | 4.9° |
| O3 | C13 | N7 | H31 | 172.0° | 175.0° |
| O4 | C14 | C15 | H26 | 119.6° | 120.0° |
| O4 | C14 | C15 | H28 | 58.2° | 53.3° |
| O4 | C14 | C15 | H29 | 178.2° | 66.7° |
| O4 | C14 | C15 | H30 | 61.8° | 173.3° |
| C15 | C14 | O4 | H27 | 57.6° | 179.9° |
| C14 | C15 | H28 | H29 | 120.0° | 119.9° |
| C14 | C15 | H28 | H30 | 120.0° | 120.0° |
| C14 | C15 | H29 | H30 | 120.0° | 120.0° |
| H26 | C14 | O4 | H27 | 61.2° | 60.0° |
| H26 | C14 | C15 | H28 | 61.4° | 173.3° |
| H26 | C14 | C15 | H29 | 58.6° | 53.3° |
| H26 | C14 | C15 | H30 | 178.6° | 66.6° |
| H28 | C15 | H29 | H30 | 120.0° | 120.1° |
| C16 | N7 | H31 | C13 | 180.0° | 179.9° |
| N7 | C16 | C17 | H32 | 120.3° | 120.0° |
| N7 | C16 | C17 | H33 | 120.3° | 120.0° |
| N7 | C16 | H32 | H33 | 119.0° | 120.0° |
| N7 | C16 | C17 | O5 | 15.0° | 0.0° |
| N7 | C16 | C17 | N8 | 164.9° | 180.0° |
| H31 | N7 | C16 | C17 | 102.7° | 0.1° |
| H31 | N7 | C16 | H32 | 17.6° | 120.0° |
| H31 | N7 | C16 | H33 | 136.9° | 120.0° |
| C17 | C16 | H32 | H33 | 119.0° | 120.0° |
| C16 | C17 | O5 | N8 | 179.9° | 180.0° |
| C16 | C17 | N8 | C18 | 179.1° | 175.3° |
| C16 | C17 | N8 | H34 | 0.9° | 4.7° |
| C17 | C16 | N7 | C13 | 77.3° | 180.0° |
| H32 | C16 | C17 | O5 | 105.4° | 120.0° |
| H32 | C16 | N7 | C13 | 162.4° | 59.9° |
| H32 | C16 | C17 | N8 | 74.7° | 60.0° |
| H33 | C16 | C17 | O5 | 135.3° | 120.0° |
| H33 | C16 | N7 | C13 | 43.0° | 60.1° |
| H33 | C16 | C17 | N8 | 44.6° | 60.0° |
| O5 | C17 | N8 | C18 | 0.8° | 4.7° |
| O5 | C17 | N8 | H34 | 179.2° | 175.3° |
| C18 | N8 | H34 | C17 | 180.0° | 180.0° |
| N8 | C18 | C19 | C20 | 123.9° | 120.0° |
| N8 | C18 | C19 | H35 | 118.8° | 120.0° |
| N8 | C18 | C20 | H35 | 117.4° | 120.0° |
| N8 | C18 | C19 | O6 | 4.7° | 0.1° |
| N8 | C18 | C20 | C21 | 60.7° | 64.0° |
| N8 | C18 | C20 | H36 | 59.7° | 56.0° |
| N8 | C18 | C20 | H37 | 178.8° | 176.0° |
| N8 | C18 | C19 | N10 | 176.8° | 180.0° |
| H34 | N8 | C18 | C19 | 94.2° | 93.2° |
| H34 | N8 | C18 | C20 | 30.8° | 26.9° |
| H34 | N8 | C18 | H35 | 147.6° | 146.9° |
| C19 | C18 | C20 | H35 | 117.3° | 120.0° |
| C18 | C19 | O6 | N10 | 178.4° | 179.9° |
| C19 | C18 | C20 | C21 | 173.9° | 176.0° |
| C19 | C18 | C20 | H36 | 65.6° | 64.0° |
| C19 | C18 | C20 | H37 | 53.4° | 56.0° |
| C18 | C19 | N10 | C22 | 176.8° | 180.0° |
| C18 | C19 | N10 | H40 | 3.1° | 0.1° |
| C19 | C18 | N8 | C17 | 85.8° | 86.8° |
| C20 | C18 | C19 | O6 | 128.6° | 120.0° |
| C18 | C20 | C21 | H36 | 120.5° | 120.0° |
| C18 | C20 | C21 | H37 | 120.5° | 120.0° |
| C18 | C20 | H36 | H37 | 118.6° | 120.0° |
| C18 | C20 | C21 | O7 | 38.3° | 3.6° |
| C18 | C20 | C21 | N9 | 142.6° | 176.4° |
| C20 | C18 | N8 | C17 | 149.2° | 153.2° |
| C20 | C18 | C19 | N10 | 52.9° | 60.0° |
| H35 | C18 | C19 | O6 | 114.1° | 120.0° |
| H35 | C18 | C20 | C21 | 56.6° | 56.0° |
| H35 | C18 | C20 | H36 | 177.1° | 176.0° |
| H35 | C18 | C20 | H37 | 63.9° | 64.0° |
| H35 | C18 | N8 | C17 | 32.4° | 33.1° |
| H35 | C18 | C19 | N10 | 64.4° | 60.1° |
| O6 | C19 | N10 | C22 | 4.7° | 0.1° |
| O6 | C19 | N10 | H40 | 175.3° | 180.0° |
| C21 | C20 | H36 | H37 | 118.6° | 120.0° |
| C20 | C21 | O7 | N9 | 179.0° | 179.9° |
| C20 | C21 | N9 | H38 | 179.0° | 0.1° |
| C20 | C21 | N9 | H39 | 1.0° | 180.0° |
| H36 | C20 | C21 | O7 | 158.8° | 116.4° |
| H36 | C20 | C21 | N9 | 22.1° | 63.6° |
| H37 | C20 | C21 | O7 | 82.1° | 123.6° |
| H37 | C20 | C21 | N9 | 96.9° | 56.4° |
| O7 | C21 | N9 | H38 | 0.0° | 180.0° |
| O7 | C21 | N9 | H39 | 180.0° | 0.1° |
| C21 | N9 | H38 | H39 | 180.0° | 179.9° |
| C22 | N10 | H40 | C19 | 180.0° | 180.0° |
| N10 | C22 | C23 | C24 | 124.4° | 120.0° |
| N10 | C22 | C23 | H41 | 118.5° | 120.0° |
| N10 | C22 | C24 | H41 | 118.3° | 120.0° |
| N10 | C22 | C23 | O8 | 32.6° | 0.0° |
| N10 | C22 | C24 | H42 | 180.0° | 180.0° |
| N10 | C22 | C24 | H43 | 60.0° | 60.0° |
| N10 | C22 | C24 | H44 | 60.0° | 60.0° |
| N10 | C22 | C23 | N11 | 147.7° | 180.0° |
| H40 | N10 | C22 | C23 | 96.2° | 25.0° |
| H40 | N10 | C22 | C24 | 28.1° | 95.0° |
| H40 | N10 | C22 | H41 | 145.8° | 145.0° |
| C23 | C22 | C24 | H41 | 117.2° | 120.0° |
| C22 | C23 | O8 | N11 | 179.7° | 180.0° |
| C23 | C22 | C24 | H42 | 55.5° | 60.0° |
| C23 | C22 | C24 | H43 | 175.5° | 180.0° |
| C23 | C22 | C24 | H44 | 64.5° | 59.9° |
| C22 | C23 | N11 | C26 | 179.9° | 180.0° |
| C22 | C23 | N11 | H45 | 0.1° | 0.0° |
| C23 | C22 | N10 | C19 | 83.8° | 155.0° |
| C24 | C22 | C23 | O8 | 91.8° | 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 | 151.9° | 85.0° |
| C24 | C22 | C23 | N11 | 87.9° | 60.0° |
| H41 | C22 | C23 | O8 | 151.1° | 120.0° |
| H41 | C22 | C24 | H42 | 61.7° | 60.0° |
| H41 | C22 | C24 | H43 | 58.3° | 60.0° |
| H41 | C22 | C24 | H44 | 178.3° | 179.9° |
| H41 | C22 | N10 | C19 | 34.2° | 35.1° |
| H41 | C22 | C23 | N11 | 29.2° | 60.0° |
| O8 | C23 | N11 | C26 | 0.4° | 0.0° |
| O8 | C23 | N11 | H45 | 179.6° | 180.0° |
| H42 | C24 | H43 | H44 | 120.0° | 120.0° |
| C26 | C25 | O9 | N12 | 179.5° | 179.9° |
| C25 | C26 | N11 | C27 | 123.0° | 120.0° |
| C25 | C26 | N11 | H46 | 118.8° | 120.0° |
| C25 | C26 | N11 | H45 | 76.6° | 95.0° |
| C25 | C26 | C27 | H46 | 118.8° | 120.0° |
| C25 | C26 | C27 | C28 | 179.0° | 175.0° |
| C25 | C26 | C27 | H47 | 58.6° | 65.0° |
| C25 | C26 | C27 | H48 | 60.6° | 55.0° |
| C26 | C25 | N12 | H50 | 179.5° | 180.0° |
| C26 | C25 | N12 | H51 | 0.4° | 0.1° |
| C25 | C26 | N11 | C23 | 103.4° | 85.0° |
| O9 | C25 | C26 | N11 | 0.8° | 0.0° |
| O9 | C25 | C26 | C27 | 122.9° | 120.0° |
| O9 | C25 | C26 | H46 | 118.4° | 120.0° |
| O9 | C25 | N12 | H50 | 0.0° | 0.1° |
| O9 | C25 | N12 | H51 | 180.0° | 180.0° |
| N12 | C25 | C26 | N11 | 179.6° | 180.0° |
| N12 | C25 | C26 | C27 | 57.6° | 60.0° |
| N12 | C25 | C26 | H46 | 61.1° | 60.0° |
| C25 | N12 | H50 | H51 | 180.0° | 179.9° |
| C26 | N11 | H45 | C23 | 180.0° | 180.0° |
| N11 | C26 | C27 | H46 | 118.8° | 120.0° |
| N11 | C26 | C27 | C28 | 56.6° | 65.0° |
| N11 | C26 | C27 | H47 | 63.8° | 55.0° |
| N11 | C26 | C27 | H48 | 176.9° | 175.0° |
| H45 | N11 | C26 | C27 | 46.4° | 25.0° |
| H45 | N11 | C26 | H46 | 164.6° | 145.0° |
| C26 | C27 | C28 | H47 | 120.4° | 120.0° |
| C26 | C27 | C28 | H48 | 120.4° | 120.0° |
| C26 | C27 | H47 | H48 | 118.8° | 120.0° |
| C26 | C27 | C28 | O11 | 98.2° | 0.0° |
| C26 | C27 | C28 | O10 | 80.5° | 180.0° |
| C27 | C26 | N11 | C23 | 133.6° | 155.0° |
| H46 | C26 | C27 | C28 | 62.3° | 55.0° |
| H46 | C26 | C27 | H47 | 177.3° | 175.0° |
| H46 | C26 | C27 | H48 | 58.1° | 65.0° |
| H46 | C26 | N11 | C23 | 15.4° | 35.0° |
| C28 | C27 | H47 | H48 | 118.9° | 120.0° |
| C27 | C28 | O11 | O10 | 178.6° | 179.9° |
| C27 | C28 | O10 | H49 | 178.6° | 180.0° |
| H47 | C27 | C28 | O11 | 22.2° | 120.1° |
| H47 | C27 | C28 | O10 | 159.2° | 60.0° |
| H48 | C27 | C28 | O11 | 141.4° | 119.9° |
| H48 | C27 | C28 | O10 | 39.9° | 60.0° |
| O11 | C28 | O10 | H49 | 0.0° | 0.1° |
