PRD_000420
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| 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 | 1.45Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | N2 | sing | 1.47Å | 1.46Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.37Å | 1.33Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C8 | N3 | sing | 1.33Å | 1.33Å | |
| C8 | N4 | doub | 1.33Å | 1.33Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N5 | C9 | sing | 1.46Å | 1.46Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.25Å | |
| C13 | O5 | sing | 1.34Å | 1.25Å | |
| O5 | H23 | sing | 0.97Å | 0.95Å | |
| N6 | C14 | sing | 1.46Å | 1.45Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | O6 | doub | 1.21Å | 1.24Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | N7 | sing | 1.47Å | 1.49Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| N7 | H34 | sing | 1.01Å | 1.00Å | |
| N7 | H35 | sing | 1.01Å | 1.00Å | |
| N7 | H36 | sing | 1.01Å | 1.00Å | |
| O7 | B1 | sing | 1.42Å | 1.47Å | |
| O7 | H37 | sing | 0.97Å | 0.95Å | |
| B1 | O8 | sing | 1.42Å | 1.46Å | |
| B1 | C20 | sing | 1.57Å | 1.65Å | |
| O8 | H38 | sing | 0.97Å | 0.95Å | |
| C20 | N8 | sing | 1.46Å | 1.46Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| N8 | H40 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | N9 | sing | 1.47Å | 1.46Å | |
| C23 | H45 | sing | 1.09Å | 1.10Å | |
| C23 | H46 | sing | 1.09Å | 1.10Å | |
| N9 | C24 | sing | 1.37Å | 1.33Å | |
| N9 | H47 | sing | 0.97Å | 1.00Å | |
| C24 | N10 | doub | 1.30Å | 1.33Å | |
| C24 | N11 | sing | 1.38Å | 1.33Å | |
| N10 | H48 | sing | 0.97Å | 1.00Å | |
| N11 | H49 | sing | 0.97Å | 1.00Å | |
| N11 | H50 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C15 | N8 | sing | 1.35Å | 1.33Å | |
| C4 | N5 | sing | 1.35Å | 1.33Å | |
| C10 | N6 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.9° | 120.0° |
| O1 | C1 | N1 | 121.7° | 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 | 115.1° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| C3 | N1 | H4 | 113.9° | 120.0° |
| N1 | C3 | C4 | 109.4° | 109.4° |
| N1 | C3 | C5 | 110.4° | 109.5° |
| N1 | C3 | H5 | 109.8° | 109.5° |
| C3 | N1 | C1 | 132.3° | 120.0° |
| H4 | N1 | C1 | 113.8° | 120.0° |
| C4 | C3 | C5 | 109.4° | 109.5° |
| C4 | C3 | H5 | 108.9° | 109.5° |
| C3 | C4 | O2 | 120.7° | 120.0° |
| C3 | C4 | N5 | 116.3° | 120.0° |
| C5 | C3 | H5 | 108.8° | 109.5° |
| C3 | C5 | C6 | 114.0° | 109.5° |
| C3 | C5 | H6 | 108.3° | 109.5° |
| C3 | C5 | H7 | 108.3° | 109.5° |
| O2 | C4 | N5 | 123.0° | 120.0° |
| C6 | C5 | H6 | 108.3° | 109.4° |
| C6 | C5 | H7 | 108.3° | 109.5° |
| C5 | C6 | C7 | 112.1° | 109.5° |
| C5 | C6 | H8 | 108.8° | 109.5° |
| C5 | C6 | H9 | 108.8° | 109.5° |
| H6 | C5 | H7 | 109.4° | 109.4° |
| C7 | C6 | H8 | 108.8° | 109.4° |
| C7 | C6 | H9 | 108.8° | 109.5° |
| C6 | C7 | N2 | 111.1° | 109.4° |
| C6 | C7 | H10 | 109.1° | 109.5° |
| C6 | C7 | H11 | 109.1° | 109.5° |
| H8 | C6 | H9 | 109.4° | 109.5° |
| N2 | C7 | H10 | 109.1° | 109.5° |
| N2 | C7 | H11 | 109.1° | 109.4° |
| C7 | N2 | C8 | 124.4° | 120.0° |
| C7 | N2 | H12 | 117.8° | 120.0° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| C8 | N2 | H12 | 117.8° | 120.0° |
| N2 | C8 | N3 | 120.4° | 120.0° |
| N2 | C8 | N4 | 120.0° | 120.0° |
| N3 | C8 | N4 | 119.6° | 120.0° |
| C8 | N3 | H13 | 120.0° | 120.0° |
| C8 | N3 | H14 | 120.0° | 120.0° |
| C8 | N4 | H15 | 120.0° | 120.0° |
| C8 | N4 | H16 | 120.0° | 119.9° |
| H13 | N3 | H14 | 120.0° | 120.0° |
| H15 | N4 | H16 | 120.0° | 120.1° |
| C9 | N5 | H17 | 119.1° | 120.0° |
| N5 | C9 | C10 | 109.4° | 109.5° |
| N5 | C9 | C11 | 110.7° | 109.5° |
| N5 | C9 | H18 | 109.9° | 109.4° |
| C9 | N5 | C4 | 121.9° | 120.0° |
| H17 | N5 | C4 | 119.1° | 120.0° |
| C10 | C9 | C11 | 108.7° | 109.5° |
| C10 | C9 | H18 | 109.1° | 109.4° |
| C9 | C10 | O3 | 120.9° | 120.0° |
| C9 | C10 | N6 | 116.2° | 120.0° |
| C11 | C9 | H18 | 108.9° | 109.5° |
| C9 | C11 | C12 | 115.2° | 109.4° |
| C9 | C11 | H19 | 108.0° | 109.4° |
| C9 | C11 | H20 | 108.0° | 109.5° |
| O3 | C10 | N6 | 122.9° | 120.0° |
| C12 | C11 | H19 | 108.0° | 109.5° |
| C12 | C11 | H20 | 108.0° | 109.5° |
| C11 | C12 | C13 | 112.6° | 109.5° |
| C11 | C12 | H21 | 108.7° | 109.5° |
| C11 | C12 | H22 | 108.7° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.6° |
| C13 | C12 | H21 | 108.7° | 109.5° |
| C13 | C12 | H22 | 108.7° | 109.5° |
| C12 | C13 | O4 | 118.6° | 119.9° |
| C12 | C13 | O5 | 118.2° | 120.1° |
| H21 | C12 | H22 | 109.5° | 109.4° |
| O4 | C13 | O5 | 123.2° | 120.0° |
| C13 | O5 | H23 | 109.5° | 117.1° |
| C14 | N6 | H24 | 119.6° | 120.0° |
| N6 | C14 | C15 | 111.2° | 109.5° |
| N6 | C14 | C16 | 109.9° | 109.5° |
| N6 | C14 | H25 | 109.4° | 109.5° |
| C14 | N6 | C10 | 120.9° | 120.0° |
| H24 | N6 | C10 | 119.5° | 120.0° |
| C15 | C14 | C16 | 109.7° | 109.5° |
| C15 | C14 | H25 | 108.4° | 109.5° |
| C14 | C15 | O6 | 121.1° | 120.0° |
| C14 | C15 | N8 | 115.7° | 120.0° |
| C16 | C14 | H25 | 108.3° | 109.4° |
| C14 | C16 | C17 | 113.5° | 109.5° |
| C14 | C16 | H26 | 108.5° | 109.4° |
| C14 | C16 | H27 | 108.5° | 109.5° |
| O6 | C15 | N8 | 123.1° | 120.0° |
| C17 | C16 | H26 | 108.4° | 109.5° |
| C17 | C16 | H27 | 108.5° | 109.5° |
| C16 | C17 | C18 | 111.9° | 109.5° |
| C16 | C17 | H28 | 108.8° | 109.5° |
| C16 | C17 | H29 | 108.8° | 109.5° |
| H26 | C16 | H27 | 109.5° | 109.5° |
| C18 | C17 | H28 | 108.9° | 109.4° |
| C18 | C17 | H29 | 108.9° | 109.4° |
| C17 | C18 | C19 | 110.8° | 109.5° |
| C17 | C18 | H30 | 109.2° | 109.4° |
| C17 | C18 | H31 | 109.1° | 109.5° |
| H28 | C17 | H29 | 109.5° | 109.4° |
| C19 | C18 | H30 | 109.1° | 109.4° |
| C19 | C18 | H31 | 109.1° | 109.5° |
| C18 | C19 | N7 | 112.1° | 109.5° |
| C18 | C19 | H32 | 108.8° | 109.4° |
| C18 | C19 | H33 | 108.8° | 109.5° |
| H30 | C18 | H31 | 109.5° | 109.5° |
| N7 | C19 | H32 | 108.8° | 109.4° |
| N7 | C19 | H33 | 108.8° | 109.5° |
| C19 | N7 | H34 | 109.5° | 109.5° |
| C19 | N7 | H35 | 109.5° | 109.4° |
| C19 | N7 | H36 | 109.5° | 109.5° |
| H32 | C19 | H33 | 109.4° | 109.5° |
| H34 | N7 | H35 | 109.4° | 109.5° |
| H34 | N7 | H36 | 109.5° | 109.5° |
| H35 | N7 | H36 | 109.5° | 109.4° |
| B1 | O7 | H37 | 109.5° | 114.0° |
| O7 | B1 | O8 | 110.5° | 120.0° |
| O7 | B1 | C20 | 110.6° | 120.0° |
| O8 | B1 | C20 | 111.0° | 120.0° |
| B1 | O8 | H38 | 109.5° | 113.9° |
| B1 | C20 | N8 | 107.4° | 109.5° |
| B1 | C20 | C21 | 110.6° | 109.5° |
| B1 | C20 | H39 | 108.2° | 109.5° |
| N8 | C20 | C21 | 110.2° | 109.5° |
| N8 | C20 | H39 | 110.8° | 109.5° |
| C20 | N8 | H40 | 119.0° | 120.0° |
| C20 | N8 | C15 | 122.1° | 120.0° |
| C21 | C20 | H39 | 109.7° | 109.5° |
| C20 | C21 | C22 | 113.2° | 109.5° |
| C20 | C21 | H41 | 108.5° | 109.5° |
| C20 | C21 | H42 | 108.5° | 109.5° |
| H40 | N8 | C15 | 118.9° | 120.0° |
| C22 | C21 | H41 | 108.5° | 109.4° |
| C22 | C21 | H42 | 108.5° | 109.4° |
| C21 | C22 | C23 | 114.0° | 109.5° |
| C21 | C22 | H43 | 108.3° | 109.5° |
| C21 | C22 | H44 | 108.3° | 109.4° |
| H41 | C21 | H42 | 109.5° | 109.5° |
| C23 | C22 | H43 | 108.3° | 109.6° |
| C23 | C22 | H44 | 108.3° | 109.4° |
| C22 | C23 | N9 | 109.6° | 109.5° |
| C22 | C23 | H45 | 109.4° | 109.6° |
| C22 | C23 | H46 | 109.5° | 109.4° |
| H43 | C22 | H44 | 109.4° | 109.5° |
| N9 | C23 | H45 | 109.4° | 109.5° |
| N9 | C23 | H46 | 109.4° | 109.4° |
| C23 | N9 | C24 | 125.3° | 120.0° |
| C23 | N9 | H47 | 117.4° | 120.0° |
| H45 | C23 | H46 | 109.5° | 109.5° |
| C24 | N9 | H47 | 117.4° | 120.0° |
| N9 | C24 | N10 | 120.7° | 120.0° |
| N9 | C24 | N11 | 119.6° | 120.0° |
| N10 | C24 | N11 | 119.7° | 120.0° |
| C24 | N10 | H48 | 112.0° | 120.0° |
| C24 | N11 | H49 | 120.0° | 120.0° |
| C24 | N11 | H50 | 120.0° | 120.0° |
| H49 | N11 | H50 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 167.1° | 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 | 13.1° | 0.0° |
| O1 | C1 | N1 | H4 | 167.0° | 179.9° |
| 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 | 179.8° | 179.7° |
| C2 | C1 | N1 | H4 | 0.2° | 0.2° |
| H1 | C2 | H2 | H3 | 120.0° | 119.9° |
| H1 | C2 | C1 | N1 | 167.1° | 179.8° |
| H2 | C2 | C1 | N1 | 72.9° | 59.7° |
| H3 | C2 | C1 | N1 | 47.1° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 121.1° | 120.0° |
| N1 | C3 | C4 | H5 | 120.1° | 120.0° |
| N1 | C3 | C5 | H5 | 120.6° | 120.0° |
| N1 | C3 | C4 | O2 | 95.0° | 20.0° |
| N1 | C3 | C5 | C6 | 51.7° | 65.0° |
| N1 | C3 | C5 | H6 | 68.9° | 54.9° |
| N1 | C3 | C5 | H7 | 172.4° | 175.0° |
| N1 | C3 | C4 | N5 | 84.6° | 160.0° |
| H4 | N1 | C3 | C4 | 52.2° | 120.1° |
| H4 | N1 | C3 | C5 | 68.4° | 119.9° |
| H4 | N1 | C3 | H5 | 171.7° | 0.1° |
| C4 | C3 | C5 | H5 | 118.9° | 120.0° |
| C3 | C4 | O2 | N5 | 179.6° | 180.0° |
| C4 | C3 | C5 | C6 | 172.3° | 175.0° |
| C4 | C3 | C5 | H6 | 51.6° | 65.0° |
| C4 | C3 | C5 | H7 | 67.0° | 55.0° |
| C3 | C4 | N5 | C9 | 179.8° | 180.0° |
| C3 | C4 | N5 | H17 | 0.2° | 0.0° |
| C4 | C3 | N1 | C1 | 127.8° | 60.0° |
| C5 | C3 | C4 | O2 | 26.1° | 100.0° |
| C3 | C5 | C6 | H6 | 120.7° | 120.0° |
| C3 | C5 | C6 | H7 | 120.7° | 120.1° |
| C3 | C5 | H6 | H7 | 117.9° | 120.1° |
| C3 | C5 | C6 | C7 | 177.0° | 180.0° |
| C3 | C5 | C6 | H8 | 62.6° | 60.1° |
| C3 | C5 | C6 | H9 | 56.6° | 59.9° |
| C5 | C3 | N1 | C1 | 111.6° | 59.9° |
| C5 | C3 | C4 | N5 | 154.2° | 80.0° |
| H5 | C3 | C4 | O2 | 144.9° | 140.0° |
| H5 | C3 | C5 | C6 | 68.9° | 55.0° |
| H5 | C3 | C5 | H6 | 170.5° | 174.9° |
| H5 | C3 | C5 | H7 | 51.8° | 65.0° |
| H5 | C3 | N1 | C1 | 8.3° | 180.0° |
| H5 | C3 | C4 | N5 | 35.4° | 40.0° |
| O2 | C4 | N5 | C9 | 0.5° | 0.0° |
| O2 | C4 | N5 | H17 | 179.5° | 180.0° |
| C6 | C5 | H6 | H7 | 117.9° | 119.9° |
| C5 | C6 | C7 | H8 | 120.4° | 120.0° |
| C5 | C6 | C7 | H9 | 120.4° | 120.1° |
| C5 | C6 | H8 | H9 | 118.8° | 120.0° |
| C5 | C6 | C7 | N2 | 141.3° | 180.0° |
| C5 | C6 | C7 | H10 | 21.1° | 60.0° |
| C5 | C6 | C7 | H11 | 98.5° | 60.0° |
| H6 | C5 | C6 | C7 | 56.3° | 60.0° |
| H6 | C5 | C6 | H8 | 176.7° | 180.0° |
| H6 | C5 | C6 | H9 | 64.1° | 60.0° |
| H7 | C5 | C6 | C7 | 62.3° | 59.9° |
| H7 | C5 | C6 | H8 | 58.1° | 60.0° |
| H7 | C5 | C6 | H9 | 177.3° | 180.0° |
| C7 | C6 | H8 | H9 | 118.8° | 120.0° |
| C6 | C7 | N2 | H10 | 120.3° | 120.0° |
| C6 | C7 | N2 | H11 | 120.2° | 120.0° |
| C6 | C7 | H10 | H11 | 119.3° | 120.1° |
| C6 | C7 | N2 | C8 | 78.1° | 180.0° |
| C6 | C7 | N2 | H12 | 102.0° | 0.0° |
| H8 | C6 | C7 | N2 | 98.3° | 60.0° |
| H8 | C6 | C7 | H10 | 141.5° | 180.0° |
| H8 | C6 | C7 | H11 | 21.9° | 60.0° |
| H9 | C6 | C7 | N2 | 20.9° | 60.0° |
| H9 | C6 | C7 | H10 | 99.3° | 60.0° |
| H9 | C6 | C7 | H11 | 141.1° | 179.9° |
| N2 | C7 | H10 | H11 | 119.3° | 120.0° |
| C7 | N2 | C8 | H12 | 180.0° | 180.0° |
| C7 | N2 | C8 | N3 | 0.5° | 0.1° |
| C7 | N2 | C8 | N4 | 178.5° | 180.0° |
| H10 | C7 | N2 | C8 | 42.2° | 60.0° |
| H10 | C7 | N2 | H12 | 137.8° | 120.0° |
| H11 | C7 | N2 | C8 | 161.7° | 60.0° |
| H11 | C7 | N2 | H12 | 18.3° | 120.0° |
| N2 | C8 | N3 | N4 | 179.0° | 179.9° |
| N2 | C8 | N3 | H13 | 179.0° | 0.1° |
| N2 | C8 | N3 | H14 | 1.0° | 180.0° |
| N2 | C8 | N4 | H15 | 179.0° | 180.0° |
| N2 | C8 | N4 | H16 | 0.9° | 0.1° |
| H12 | N2 | C8 | N3 | 179.5° | 180.0° |
| H12 | N2 | C8 | N4 | 1.5° | 0.1° |
| C8 | N3 | H13 | H14 | 180.0° | 179.9° |
| N3 | C8 | N4 | H15 | 0.0° | 0.1° |
| N3 | C8 | N4 | H16 | 180.0° | 180.0° |
| N4 | C8 | N3 | H13 | 0.0° | 180.0° |
| N4 | C8 | N3 | H14 | 180.0° | 0.1° |
| C8 | N4 | H15 | H16 | 180.0° | 179.9° |
| C9 | N5 | H17 | C4 | 180.0° | 179.9° |
| N5 | C9 | C10 | C11 | 121.0° | 120.1° |
| N5 | C9 | C10 | H18 | 120.3° | 119.9° |
| N5 | C9 | C11 | H18 | 121.0° | 120.0° |
| N5 | C9 | C10 | O3 | 44.0° | 0.1° |
| N5 | C9 | C11 | C12 | 61.9° | 65.0° |
| N5 | C9 | C11 | H19 | 59.0° | 55.0° |
| N5 | C9 | C11 | H20 | 177.3° | 175.0° |
| N5 | C9 | C10 | N6 | 136.4° | 180.0° |
| H17 | N5 | C9 | C10 | 71.8° | 25.1° |
| H17 | N5 | C9 | C11 | 48.1° | 94.9° |
| H17 | N5 | C9 | H18 | 168.5° | 145.0° |
| C10 | C9 | C11 | H18 | 118.8° | 119.9° |
| C9 | C10 | O3 | N6 | 179.5° | 179.9° |
| C10 | C9 | C11 | C12 | 177.9° | 175.0° |
| C10 | C9 | C11 | H19 | 61.3° | 65.1° |
| C10 | C9 | C11 | H20 | 57.1° | 55.0° |
| C9 | C10 | N6 | C14 | 179.7° | 180.0° |
| C9 | C10 | N6 | H24 | 0.3° | 0.0° |
| C10 | C9 | N5 | C4 | 108.3° | 155.0° |
| C11 | C9 | C10 | O3 | 77.0° | 120.0° |
| C9 | C11 | C12 | H19 | 120.8° | 119.9° |
| C9 | C11 | C12 | H20 | 120.8° | 120.0° |
| C9 | C11 | H19 | H20 | 117.4° | 120.0° |
| C9 | C11 | C12 | C13 | 59.9° | 180.0° |
| C9 | C11 | C12 | H21 | 60.6° | 60.0° |
| C9 | C11 | C12 | H22 | 179.7° | 59.9° |
| C11 | C9 | N5 | C4 | 131.9° | 85.0° |
| C11 | C9 | C10 | N6 | 102.6° | 59.9° |
| H18 | C9 | C10 | O3 | 164.3° | 120.0° |
| H18 | C9 | C11 | C12 | 59.1° | 55.0° |
| H18 | C9 | C11 | H19 | 179.9° | 175.0° |
| H18 | C9 | C11 | H20 | 61.7° | 65.0° |
| H18 | C9 | N5 | C4 | 11.5° | 35.1° |
| H18 | C9 | C10 | N6 | 16.1° | 60.0° |
| O3 | C10 | N6 | C14 | 0.1° | 0.0° |
| O3 | C10 | N6 | H24 | 179.9° | 180.0° |
| C12 | C11 | H19 | H20 | 117.4° | 120.1° |
| C11 | C12 | C13 | H21 | 120.5° | 120.0° |
| C11 | C12 | C13 | H22 | 120.5° | 120.1° |
| C11 | C12 | H21 | H22 | 118.6° | 120.0° |
| C11 | C12 | C13 | O4 | 44.8° | 0.0° |
| C11 | C12 | C13 | O5 | 135.8° | 180.0° |
| H19 | C11 | C12 | C13 | 179.3° | 60.1° |
| H19 | C11 | C12 | H21 | 60.2° | 179.9° |
| H19 | C11 | C12 | H22 | 58.8° | 60.0° |
| H20 | C11 | C12 | C13 | 61.0° | 60.0° |
| H20 | C11 | C12 | H21 | 178.6° | 59.9° |
| H20 | C11 | C12 | H22 | 59.5° | 179.9° |
| C13 | C12 | H21 | H22 | 118.6° | 120.0° |
| C12 | C13 | O4 | O5 | 179.4° | 179.9° |
| C12 | C13 | O5 | H23 | 179.4° | 180.0° |
| H21 | C12 | C13 | O4 | 165.2° | 120.0° |
| H21 | C12 | C13 | O5 | 15.3° | 60.0° |
| H22 | C12 | C13 | O4 | 75.7° | 120.0° |
| H22 | C12 | C13 | O5 | 103.8° | 59.9° |
| O4 | C13 | O5 | H23 | 0.0° | 0.0° |
| C14 | N6 | H24 | C10 | 180.0° | 180.0° |
| N6 | C14 | C15 | C16 | 121.7° | 120.0° |
| N6 | C14 | C15 | H25 | 120.2° | 120.0° |
| N6 | C14 | C16 | H25 | 119.4° | 120.0° |
| N6 | C14 | C15 | O6 | 24.4° | 0.0° |
| N6 | C14 | C16 | C17 | 56.1° | 65.0° |
| N6 | C14 | C16 | H26 | 64.5° | 55.0° |
| N6 | C14 | C16 | H27 | 176.7° | 175.0° |
| N6 | C14 | C15 | N8 | 155.2° | 180.0° |
| H24 | N6 | C14 | C15 | 117.7° | 25.0° |
| H24 | N6 | C14 | C16 | 4.0° | 95.0° |
| H24 | N6 | C14 | H25 | 122.7° | 145.0° |
| C15 | C14 | C16 | H25 | 118.1° | 120.0° |
| C14 | C15 | O6 | N8 | 179.6° | 180.0° |
| C15 | C14 | C16 | C17 | 178.6° | 175.0° |
| C15 | C14 | C16 | H26 | 58.1° | 65.0° |
| C15 | C14 | C16 | H27 | 60.7° | 55.0° |
| C14 | C15 | N8 | C20 | 179.3° | 180.0° |
| C14 | C15 | N8 | H40 | 0.7° | 0.0° |
| C15 | C14 | N6 | C10 | 62.3° | 155.0° |
| C16 | C14 | C15 | O6 | 97.3° | 120.0° |
| C14 | C16 | C17 | H26 | 120.6° | 120.0° |
| C14 | C16 | C17 | H27 | 120.6° | 120.0° |
| C14 | C16 | H26 | H27 | 118.2° | 120.0° |
| C14 | C16 | C17 | C18 | 179.5° | 180.0° |
| C14 | C16 | C17 | H28 | 59.1° | 60.0° |
| C14 | C16 | C17 | H29 | 60.2° | 60.0° |
| C16 | C14 | C15 | N8 | 83.0° | 60.0° |
| C16 | C14 | N6 | C10 | 176.0° | 85.0° |
| H25 | C14 | C15 | O6 | 144.6° | 120.1° |
| H25 | C14 | C16 | C17 | 63.3° | 55.0° |
| H25 | C14 | C16 | H26 | 176.2° | 175.0° |
| H25 | C14 | C16 | H27 | 57.4° | 65.0° |
| H25 | C14 | C15 | N8 | 35.0° | 60.0° |
| H25 | C14 | N6 | C10 | 57.3° | 35.0° |
| O6 | C15 | N8 | C20 | 1.1° | 0.0° |
| O6 | C15 | N8 | H40 | 178.9° | 180.0° |
| C17 | C16 | H26 | H27 | 118.2° | 120.0° |
| C16 | C17 | C18 | H28 | 120.4° | 120.0° |
| C16 | C17 | C18 | H29 | 120.3° | 120.1° |
| C16 | C17 | H28 | H29 | 118.9° | 120.1° |
| C16 | C17 | C18 | C19 | 178.8° | 180.0° |
| C16 | C17 | C18 | H30 | 58.6° | 60.0° |
| C16 | C17 | C18 | H31 | 61.0° | 60.0° |
| H26 | C16 | C17 | C18 | 59.9° | 60.0° |
| H26 | C16 | C17 | H28 | 179.7° | 180.0° |
| H26 | C16 | C17 | H29 | 60.5° | 60.0° |
| H27 | C16 | C17 | C18 | 58.9° | 60.0° |
| H27 | C16 | C17 | H28 | 61.5° | 60.0° |
| H27 | C16 | C17 | H29 | 179.3° | 180.0° |
| C18 | C17 | H28 | H29 | 118.9° | 119.9° |
| C17 | C18 | C19 | H30 | 120.2° | 119.9° |
| C17 | C18 | C19 | H31 | 120.2° | 120.0° |
| C17 | C18 | H30 | H31 | 119.4° | 120.0° |
| C17 | C18 | C19 | N7 | 177.3° | 180.0° |
| C17 | C18 | C19 | H32 | 56.8° | 60.1° |
| C17 | C18 | C19 | H33 | 62.3° | 60.0° |
| H28 | C17 | C18 | C19 | 60.9° | 60.0° |
| H28 | C17 | C18 | H30 | 178.9° | 179.9° |
| H28 | C17 | C18 | H31 | 59.3° | 60.0° |
| H29 | C17 | C18 | C19 | 58.4° | 59.9° |
| H29 | C17 | C18 | H30 | 61.8° | 60.0° |
| H29 | C17 | C18 | H31 | 178.6° | 179.9° |
| C19 | C18 | H30 | H31 | 119.4° | 120.0° |
| C18 | C19 | N7 | H32 | 120.4° | 119.9° |
| C18 | C19 | N7 | H33 | 120.4° | 120.1° |
| C18 | C19 | H32 | H33 | 118.8° | 120.1° |
| C18 | C19 | N7 | H34 | 180.0° | 180.0° |
| C18 | C19 | N7 | H35 | 60.0° | 60.0° |
| C18 | C19 | N7 | H36 | 60.0° | 59.9° |
| H30 | C18 | C19 | N7 | 62.5° | 60.1° |
| H30 | C18 | C19 | H32 | 177.1° | NaN° |
| H30 | C18 | C19 | H33 | 57.9° | 60.0° |
| H31 | C18 | C19 | N7 | 57.1° | 59.9° |
| H31 | C18 | C19 | H32 | 63.4° | 60.0° |
| H31 | C18 | C19 | H33 | 177.5° | 180.0° |
| N7 | C19 | H32 | H33 | 118.8° | 120.0° |
| C19 | N7 | H34 | H35 | 120.0° | 119.9° |
| C19 | N7 | H34 | H36 | 120.0° | 120.1° |
| C19 | N7 | H35 | H36 | 120.0° | 120.0° |
| H32 | C19 | N7 | H34 | 59.6° | 60.0° |
| H32 | C19 | N7 | H35 | 179.6° | 180.0° |
| H32 | C19 | N7 | H36 | 60.5° | 60.0° |
| H33 | C19 | N7 | H34 | 59.6° | 59.9° |
| H33 | C19 | N7 | H35 | 60.4° | 60.0° |
| H33 | C19 | N7 | H36 | 179.6° | 180.0° |
| H34 | N7 | H35 | H36 | 120.0° | 120.0° |
| O7 | B1 | O8 | C20 | 123.0° | 180.0° |
| O7 | B1 | O8 | H38 | 180.0° | 175.0° |
| O7 | B1 | C20 | N8 | 56.4° | 125.0° |
| O7 | B1 | C20 | C21 | 176.6° | 115.0° |
| O7 | B1 | C20 | H39 | 63.2° | 5.0° |
| H37 | O7 | B1 | O8 | 180.0° | 0.0° |
| H37 | O7 | B1 | C20 | 56.7° | 180.0° |
| O8 | B1 | C20 | N8 | 179.4° | 55.0° |
| O8 | B1 | C20 | C21 | 60.4° | 65.0° |
| O8 | B1 | C20 | H39 | 59.7° | 175.0° |
| C20 | B1 | O8 | H38 | 57.0° | 5.0° |
| B1 | C20 | N8 | C21 | 120.5° | 120.0° |
| B1 | C20 | N8 | H39 | 118.0° | 120.0° |
| B1 | C20 | C21 | H39 | 119.3° | 120.0° |
| B1 | C20 | N8 | H40 | 47.0° | 75.0° |
| B1 | C20 | C21 | C22 | 165.7° | 65.2° |
| B1 | C20 | C21 | H41 | 73.7° | 174.8° |
| B1 | C20 | C21 | H42 | 45.2° | 54.7° |
| B1 | C20 | N8 | C15 | 133.0° | 105.0° |
| N8 | C20 | C21 | H39 | 122.2° | 120.0° |
| C20 | N8 | H40 | C15 | 180.0° | 180.0° |
| N8 | C20 | C21 | C22 | 75.7° | 174.8° |
| N8 | C20 | C21 | H41 | 44.8° | 54.8° |
| N8 | C20 | C21 | H42 | 163.7° | 65.3° |
| C21 | C20 | N8 | H40 | 73.5° | 45.0° |
| C20 | C21 | C22 | H41 | 120.6° | 120.0° |
| C20 | C21 | C22 | H42 | 120.5° | 120.0° |
| C20 | C21 | H41 | H42 | 118.3° | 120.0° |
| C20 | C21 | C22 | C23 | 170.7° | 174.9° |
| C20 | C21 | C22 | H43 | 68.6° | 65.0° |
| C20 | C21 | C22 | H44 | 50.0° | 55.0° |
| C21 | C20 | N8 | C15 | 106.5° | 135.0° |
| H39 | C20 | N8 | H40 | 165.0° | 165.0° |
| H39 | C20 | C21 | C22 | 46.5° | 54.8° |
| H39 | C20 | C21 | H41 | 167.0° | 65.2° |
| H39 | C20 | C21 | H42 | 74.1° | 174.8° |
| H39 | C20 | N8 | C15 | 15.0° | 15.0° |
| C22 | C21 | H41 | H42 | 118.3° | 120.0° |
| C21 | C22 | C23 | H43 | 120.7° | 120.0° |
| C21 | C22 | C23 | H44 | 120.7° | 119.9° |
| C21 | C22 | H43 | H44 | 117.9° | 119.9° |
| C21 | C22 | C23 | N9 | 179.1° | 180.0° |
| C21 | C22 | C23 | H45 | 60.9° | 60.0° |
| C21 | C22 | C23 | H46 | 59.1° | 60.1° |
| H41 | C21 | C22 | C23 | 50.1° | 55.0° |
| H41 | C21 | C22 | H43 | 170.8° | 175.1° |
| H41 | C21 | C22 | H44 | 70.6° | 65.0° |
| H42 | C21 | C22 | C23 | 68.8° | 65.1° |
| H42 | C21 | C22 | H43 | 51.9° | 55.0° |
| H42 | C21 | C22 | H44 | 170.5° | 175.0° |
| C23 | C22 | H43 | H44 | 117.9° | 120.0° |
| C22 | C23 | N9 | H45 | 120.0° | 120.1° |
| C22 | C23 | N9 | H46 | 120.1° | 119.9° |
| C22 | C23 | H45 | H46 | 120.0° | 120.0° |
| C22 | C23 | N9 | C24 | 168.7° | 180.0° |
| C22 | C23 | N9 | H47 | 11.3° | 0.0° |
| H43 | C22 | C23 | N9 | 58.5° | 59.9° |
| H43 | C22 | C23 | H45 | 178.5° | 180.0° |
| H43 | C22 | C23 | H46 | 61.6° | 60.0° |
| H44 | C22 | C23 | N9 | 60.2° | 60.1° |
| H44 | C22 | C23 | H45 | 59.8° | 60.0° |
| H44 | C22 | C23 | H46 | 179.8° | 180.0° |
| N9 | C23 | H45 | H46 | 119.9° | 119.9° |
| C23 | N9 | C24 | H47 | 180.0° | 180.0° |
| C23 | N9 | C24 | N10 | 0.4° | 180.0° |
| C23 | N9 | C24 | N11 | 178.3° | 0.0° |
| H45 | C23 | N9 | C24 | 48.7° | 59.9° |
| H45 | C23 | N9 | H47 | 131.3° | 120.1° |
| H46 | C23 | N9 | C24 | 71.3° | 60.0° |
| H46 | C23 | N9 | H47 | 108.8° | 120.0° |
| N9 | C24 | N10 | N11 | 178.7° | 180.0° |
| N9 | C24 | N10 | H48 | 178.7° | 180.0° |
| N9 | C24 | N11 | H49 | 178.7° | 0.0° |
| N9 | C24 | N11 | H50 | 1.3° | 180.0° |
| H47 | N9 | C24 | N10 | 179.6° | 0.0° |
| H47 | N9 | C24 | N11 | 1.7° | 180.0° |
| N10 | C24 | N11 | H49 | 0.0° | 180.0° |
| N10 | C24 | N11 | H50 | 180.0° | 0.0° |
| N11 | C24 | N10 | H48 | 0.0° | 0.0° |
| C24 | N11 | H49 | H50 | 180.0° | 180.0° |
