PRD_002272
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.19Å | |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| N1 | C3 | sing | 1.47Å | 1.43Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | C6 | sing | 1.53Å | 1.55Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | C6 | sing | 1.53Å | 1.57Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | N2 | sing | 1.47Å | 1.45Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| N2 | H13 | sing | 1.01Å | 1.00Å | |
| N3 | C7 | sing | 1.47Å | 1.47Å | |
| N3 | H14 | sing | 0.99Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.52Å | 1.52Å | |
| C7 | H15 | sing | 1.11Å | 1.10Å | |
| C8 | O2 | doub | 1.22Å | 1.19Å | |
| C9 | N4 | sing | 1.46Å | 1.46Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| C10 | O3 | doub | 1.22Å | 1.20Å | |
| N5 | C12 | sing | 1.42Å | 1.43Å | |
| N5 | H19 | sing | 0.98Å | 1.00Å | |
| C11 | O4 | doub | 1.22Å | 1.19Å | |
| N6 | C11 | sing | 1.35Å | 1.45Å | |
| N6 | C13 | sing | 1.38Å | 1.44Å | |
| N7 | C11 | sing | 1.35Å | 1.44Å | |
| N7 | H20 | sing | 0.97Å | 1.00Å | |
| N7 | H21 | sing | 0.97Å | 1.00Å | |
| C12 | C10 | sing | 1.48Å | 1.54Å | |
| C12 | C13 | doub | 1.34Å | 1.32Å | |
| C13 | H22 | sing | 1.08Å | 1.08Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| C14 | N8 | sing | 1.48Å | 1.42Å | |
| C14 | C15 | sing | 1.50Å | 1.52Å | |
| C14 | H24 | sing | 1.10Å | 1.10Å | |
| N8 | H25 | sing | 0.98Å | 1.00Å | |
| C15 | O5 | doub | 1.22Å | 1.16Å | |
| C16 | C14 | sing | 1.53Å | 1.55Å | |
| C16 | N10 | sing | 1.46Å | 1.62Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.31Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.54Å | 1.59Å | |
| C18 | N9 | sing | 1.47Å | 1.34Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| N9 | C19 | sing | 1.38Å | 1.52Å | |
| N9 | H31 | sing | 0.97Å | 1.00Å | |
| C19 | N11 | sing | 1.37Å | 1.45Å | |
| C19 | N10 | doub | 1.29Å | 1.40Å | |
| N11 | H32 | sing | 0.97Å | 1.00Å | |
| N11 | H33 | sing | 0.97Å | 1.00Å | |
| N12 | C20 | sing | 1.47Å | 1.43Å | |
| N12 | H34 | sing | 1.01Å | 1.00Å | |
| N12 | H35 | sing | 1.01Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | O6 | doub | 1.21Å | 1.19Å | |
| C22 | N13 | sing | 1.48Å | 1.50Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| N13 | H39 | sing | 0.97Å | 1.00Å | |
| N14 | C23 | sing | 1.48Å | 1.45Å | |
| N14 | H40 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.52Å | 1.53Å | |
| C23 | C25 | sing | 1.53Å | 1.51Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | O7 | doub | 1.21Å | 1.19Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C1 | N4 | sing | 1.35Å | 1.48Å | |
| N3 | C24 | sing | 1.36Å | 1.51Å | |
| C8 | N5 | sing | 1.35Å | 1.46Å | |
| C10 | N8 | sing | 1.36Å | 1.49Å | |
| C15 | N13 | sing | 1.36Å | 1.48Å | |
| C21 | N14 | sing | 1.36Å | 1.48Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.9° | 120.0° |
| O1 | C1 | N4 | 120.5° | 119.9° |
| C1 | C2 | C3 | 111.4° | 109.5° |
| C1 | C2 | H3 | 109.0° | 109.5° |
| C1 | C2 | H4 | 109.0° | 109.5° |
| C2 | C1 | N4 | 118.6° | 120.0° |
| C3 | N1 | H1 | 109.5° | 111.0° |
| C3 | N1 | H2 | 109.5° | 111.0° |
| N1 | C3 | C2 | 108.5° | 109.5° |
| N1 | C3 | C6 | 109.6° | 109.5° |
| N1 | C3 | H5 | 110.9° | 109.5° |
| H1 | N1 | H2 | 109.5° | 110.9° |
| C3 | C2 | H3 | 109.0° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.4° |
| C2 | C3 | C6 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.4° | 109.4° |
| C6 | C3 | H5 | 109.2° | 109.5° |
| C3 | C6 | C4 | 111.6° | 109.4° |
| C3 | C6 | H10 | 108.9° | 109.4° |
| C3 | C6 | H11 | 108.9° | 109.5° |
| C5 | C4 | C6 | 111.9° | 109.5° |
| C5 | C4 | H6 | 108.9° | 109.4° |
| C5 | C4 | H7 | 108.9° | 109.5° |
| C4 | C5 | N2 | 110.2° | 109.5° |
| C4 | C5 | H8 | 109.3° | 109.5° |
| C4 | C5 | H9 | 109.3° | 109.4° |
| C6 | C4 | H6 | 108.8° | 109.5° |
| C6 | C4 | H7 | 108.8° | 109.5° |
| C4 | C6 | H10 | 108.9° | 109.5° |
| C4 | C6 | H11 | 109.0° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| N2 | C5 | H8 | 109.3° | 109.5° |
| N2 | C5 | H9 | 109.3° | 109.5° |
| C5 | N2 | H12 | 109.5° | 111.0° |
| C5 | N2 | H13 | 109.5° | 111.0° |
| H8 | C5 | H9 | 109.4° | 109.5° |
| H10 | C6 | H11 | 109.4° | 109.5° |
| H12 | N2 | H13 | 109.5° | 111.0° |
| C7 | N3 | H14 | 116.1° | 120.0° |
| N3 | C7 | C8 | 113.0° | 109.2° |
| N3 | C7 | C9 | 108.8° | 113.2° |
| N3 | C7 | H15 | 109.9° | 108.2° |
| C7 | N3 | C24 | 127.9° | 120.5° |
| H14 | N3 | C24 | 116.0° | 119.5° |
| C8 | C7 | C9 | 106.5° | 110.9° |
| C8 | C7 | H15 | 109.3° | 107.2° |
| C7 | C8 | O2 | 120.1° | 118.1° |
| C7 | C8 | N5 | 119.3° | 118.7° |
| C9 | C7 | H15 | 109.3° | 107.9° |
| C7 | C9 | N4 | 108.1° | 109.5° |
| C7 | C9 | H16 | 109.8° | 109.4° |
| C7 | C9 | H17 | 109.8° | 109.4° |
| O2 | C8 | N5 | 120.6° | 123.2° |
| N4 | C9 | H16 | 109.8° | 109.5° |
| N4 | C9 | H17 | 109.8° | 109.5° |
| C9 | N4 | H18 | 120.3° | 120.0° |
| C9 | N4 | C1 | 119.3° | 120.0° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H18 | N4 | C1 | 120.4° | 119.9° |
| O3 | C10 | C12 | 120.3° | 118.0° |
| O3 | C10 | N8 | 118.2° | 122.2° |
| C12 | N5 | H19 | 122.1° | 118.2° |
| N5 | C12 | C10 | 119.2° | 116.0° |
| N5 | C12 | C13 | 118.8° | 123.9° |
| C12 | N5 | C8 | 115.8° | 121.7° |
| H19 | N5 | C8 | 122.1° | 120.0° |
| O4 | C11 | N6 | 120.4° | 120.0° |
| O4 | C11 | N7 | 121.4° | 120.0° |
| C11 | N6 | C13 | 122.1° | 120.0° |
| N6 | C11 | N7 | 118.2° | 120.0° |
| C11 | N6 | H23 | 119.0° | 120.0° |
| N6 | C13 | C12 | 115.5° | 120.0° |
| N6 | C13 | H22 | 122.2° | 120.0° |
| C13 | N6 | H23 | 119.0° | 120.0° |
| C11 | N7 | H20 | 120.0° | 120.1° |
| C11 | N7 | H21 | 120.0° | 120.0° |
| H20 | N7 | H21 | 120.0° | 119.9° |
| C10 | C12 | C13 | 122.0° | 120.2° |
| C12 | C10 | N8 | 121.5° | 119.8° |
| C12 | C13 | H22 | 122.3° | 120.0° |
| N8 | C14 | C15 | 111.9° | 108.7° |
| N8 | C14 | H24 | 112.4° | 108.2° |
| C14 | N8 | H25 | 124.2° | 120.7° |
| N8 | C14 | C16 | 103.9° | 111.1° |
| C14 | N8 | C10 | 111.5° | 116.6° |
| C15 | C14 | H24 | 110.9° | 108.5° |
| C14 | C15 | O5 | 118.6° | 119.2° |
| C15 | C14 | C16 | 107.1° | 111.8° |
| C14 | C15 | N13 | 122.5° | 121.6° |
| H24 | C14 | C16 | 110.3° | 108.5° |
| H25 | N8 | C10 | 124.3° | 122.8° |
| O5 | C15 | N13 | 118.9° | 119.2° |
| C14 | C16 | N10 | 105.6° | 109.3° |
| C14 | C16 | H26 | 108.5° | 109.3° |
| C14 | C16 | C17 | 110.2° | 109.2° |
| N10 | C16 | H26 | 107.6° | 109.2° |
| N10 | C16 | C17 | 112.6° | 110.6° |
| C16 | N10 | C19 | 112.1° | 123.8° |
| H26 | C16 | C17 | 112.0° | 109.2° |
| C16 | C17 | H27 | 109.5° | 109.6° |
| C16 | C17 | H28 | 109.4° | 109.6° |
| C16 | C17 | C18 | 109.5° | 108.4° |
| H27 | C17 | H28 | 109.5° | 109.6° |
| H27 | C17 | C18 | 109.5° | 109.7° |
| H28 | C17 | C18 | 109.5° | 109.8° |
| C17 | C18 | N9 | 111.6° | 107.4° |
| C17 | C18 | H29 | 108.9° | 109.9° |
| C17 | C18 | H30 | 108.9° | 109.8° |
| N9 | C18 | H29 | 108.9° | 109.9° |
| N9 | C18 | H30 | 108.9° | 109.9° |
| C18 | N9 | C19 | 119.7° | 118.7° |
| C18 | N9 | H31 | 120.2° | 120.7° |
| H29 | C18 | H30 | 109.4° | 109.9° |
| C19 | N9 | H31 | 120.2° | 120.6° |
| N9 | C19 | N11 | 119.2° | 118.8° |
| N9 | C19 | N10 | 121.7° | 122.3° |
| N11 | C19 | N10 | 119.1° | 118.9° |
| C19 | N11 | H32 | 120.0° | 120.0° |
| C19 | N11 | H33 | 120.0° | 120.0° |
| H32 | N11 | H33 | 120.0° | 120.0° |
| C20 | N12 | H34 | 109.5° | 111.0° |
| C20 | N12 | H35 | 109.4° | 111.0° |
| N12 | C20 | C21 | 109.9° | 109.7° |
| N12 | C20 | C22 | 110.2° | 109.5° |
| N12 | C20 | H36 | 111.4° | 109.5° |
| H34 | N12 | H35 | 109.5° | 111.0° |
| C21 | C20 | C22 | 105.6° | 109.2° |
| C21 | C20 | H36 | 109.7° | 109.5° |
| C20 | C21 | O6 | 119.9° | 120.6° |
| C20 | C21 | N14 | 117.2° | 118.9° |
| C22 | C20 | H36 | 110.0° | 109.5° |
| C20 | C22 | N13 | 111.5° | 108.6° |
| C20 | C22 | H37 | 109.0° | 109.6° |
| C20 | C22 | H38 | 109.0° | 109.7° |
| O6 | C21 | N14 | 122.9° | 120.5° |
| N13 | C22 | H37 | 109.0° | 109.4° |
| N13 | C22 | H38 | 109.0° | 109.8° |
| C22 | N13 | H39 | 120.8° | 120.5° |
| C22 | N13 | C15 | 118.4° | 115.9° |
| H37 | C22 | H38 | 109.5° | 109.7° |
| H39 | N13 | C15 | 120.8° | 123.6° |
| C23 | N14 | H40 | 118.1° | 121.7° |
| N14 | C23 | C24 | 106.9° | 108.5° |
| N14 | C23 | C25 | 114.0° | 109.7° |
| N14 | C23 | H41 | 109.2° | 110.1° |
| C23 | N14 | C21 | 123.7° | 116.5° |
| H40 | N14 | C21 | 118.1° | 121.9° |
| C24 | C23 | C25 | 110.1° | 109.3° |
| C24 | C23 | H41 | 108.1° | 109.3° |
| C23 | C24 | O7 | 119.0° | 118.1° |
| C23 | C24 | N3 | 114.9° | 117.4° |
| C25 | C23 | H41 | 108.4° | 109.9° |
| C23 | C25 | H42 | 109.5° | 109.4° |
| C23 | C25 | H43 | 109.5° | 109.5° |
| C23 | C25 | H44 | 109.5° | 109.5° |
| O7 | C24 | N3 | 126.1° | 124.5° |
| H42 | C25 | H43 | 109.4° | 109.5° |
| H42 | C25 | H44 | 109.5° | 109.5° |
| H43 | C25 | H44 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N4 | 179.5° | 179.7° |
| O1 | C1 | C2 | C3 | 93.7° | 0.0° |
| O1 | C1 | C2 | H3 | 146.0° | 120.0° |
| O1 | C1 | C2 | H4 | 26.6° | 120.0° |
| O1 | C1 | N4 | C9 | 0.0° | 0.0° |
| O1 | C1 | N4 | H18 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 149.0° | 65.0° |
| C1 | C2 | C3 | H3 | 120.3° | 120.0° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | H3 | H4 | 119.1° | 120.0° |
| C1 | C2 | C3 | C6 | 29.7° | 175.0° |
| C1 | C2 | C3 | H5 | 89.8° | 55.0° |
| C2 | C1 | N4 | C9 | 179.5° | 179.7° |
| C2 | C1 | N4 | H18 | 0.5° | 0.3° |
| C3 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C3 | C2 | C6 | 119.4° | 120.0° |
| N1 | C3 | C2 | H5 | 121.2° | 120.0° |
| N1 | C3 | C2 | H3 | 90.6° | 55.1° |
| N1 | C3 | C2 | H4 | 28.7° | 175.0° |
| N1 | C3 | C6 | H5 | 121.7° | 120.1° |
| N1 | C3 | C6 | C4 | 46.4° | 65.0° |
| N1 | C3 | C6 | H10 | 166.8° | 54.9° |
| N1 | C3 | C6 | H11 | 73.9° | 175.0° |
| H1 | N1 | C3 | C2 | 180.0° | 60.0° |
| H1 | N1 | C3 | C6 | 61.0° | 60.0° |
| H1 | N1 | C3 | H5 | 59.7° | 180.0° |
| H2 | N1 | C3 | C2 | 60.0° | 176.1° |
| H2 | N1 | C3 | C6 | 179.0° | 63.9° |
| H2 | N1 | C3 | H5 | 60.3° | 56.2° |
| C3 | C2 | H3 | H4 | 119.1° | 119.9° |
| C2 | C3 | C6 | H5 | 119.6° | 119.9° |
| C2 | C3 | C6 | C4 | 72.2° | 175.0° |
| C2 | C3 | C6 | H10 | 48.1° | 65.1° |
| C2 | C3 | C6 | H11 | 167.4° | 55.0° |
| C3 | C2 | C1 | N4 | 86.8° | 179.7° |
| H3 | C2 | C3 | C6 | 150.0° | 65.0° |
| H3 | C2 | C3 | H5 | 30.5° | 175.0° |
| H3 | C2 | C1 | N4 | 33.5° | 59.7° |
| H4 | C2 | C3 | C6 | 90.6° | 54.9° |
| H4 | C2 | C3 | H5 | 149.9° | 65.1° |
| H4 | C2 | C1 | N4 | 152.9° | 60.3° |
| C3 | C6 | C4 | C5 | 138.9° | 179.9° |
| C3 | C6 | C4 | H10 | 120.3° | 119.9° |
| C3 | C6 | C4 | H11 | 120.3° | 120.0° |
| C3 | C6 | C4 | H6 | 100.8° | 60.0° |
| C3 | C6 | C4 | H7 | 18.5° | 60.0° |
| C3 | C6 | H10 | H11 | 119.0° | 120.1° |
| H5 | C3 | C6 | C4 | 168.2° | 55.1° |
| H5 | C3 | C6 | H10 | 71.5° | 175.0° |
| H5 | C3 | C6 | H11 | 47.8° | 64.9° |
| C5 | C4 | C6 | H6 | 120.4° | 119.9° |
| C5 | C4 | C6 | H7 | 120.4° | 120.1° |
| C5 | C4 | H6 | H7 | 118.9° | 120.0° |
| C4 | C5 | N2 | H8 | 120.1° | 120.1° |
| C4 | C5 | N2 | H9 | 120.1° | 119.9° |
| C4 | C5 | H8 | H9 | 119.6° | 120.0° |
| C5 | C4 | C6 | H10 | 100.8° | 60.0° |
| C5 | C4 | C6 | H11 | 18.5° | 60.0° |
| C4 | C5 | N2 | H12 | 180.0° | 56.1° |
| C4 | C5 | N2 | H13 | 60.0° | 180.0° |
| C6 | C4 | H6 | H7 | 118.9° | 120.0° |
| C6 | C4 | C5 | N2 | 168.2° | 180.0° |
| C6 | C4 | C5 | H8 | 48.1° | 60.0° |
| C6 | C4 | C5 | H9 | 71.6° | 60.0° |
| C4 | C6 | H10 | H11 | 119.0° | 120.0° |
| H6 | C4 | C5 | N2 | 47.9° | 60.1° |
| H6 | C4 | C5 | H8 | 72.2° | 60.0° |
| H6 | C4 | C5 | H9 | 168.0° | 180.0° |
| H6 | C4 | C6 | H10 | 19.6° | 59.9° |
| H6 | C4 | C6 | H11 | 138.9° | 180.0° |
| H7 | C4 | C5 | N2 | 71.4° | 59.9° |
| H7 | C4 | C5 | H8 | 168.4° | 180.0° |
| H7 | C4 | C5 | H9 | 48.7° | 60.0° |
| H7 | C4 | C6 | H10 | 138.8° | 179.9° |
| H7 | C4 | C6 | H11 | 101.8° | 60.0° |
| N2 | C5 | H8 | H9 | 119.7° | 120.0° |
| C5 | N2 | H12 | H13 | 120.0° | 123.9° |
| H8 | C5 | N2 | H12 | 59.9° | 64.0° |
| H8 | C5 | N2 | H13 | 179.9° | 60.0° |
| H9 | C5 | N2 | H12 | 59.9° | 176.0° |
| H9 | C5 | N2 | H13 | 60.2° | 60.0° |
| C7 | N3 | H14 | C24 | 180.0° | 179.9° |
| N3 | C7 | C8 | C9 | 119.3° | 125.5° |
| N3 | C7 | C8 | H15 | 122.7° | 117.0° |
| N3 | C7 | C9 | H15 | 120.0° | 119.6° |
| N3 | C7 | C8 | O2 | 71.1° | 132.1° |
| N3 | C7 | C9 | N4 | 108.4° | 55.0° |
| N3 | C7 | C9 | H16 | 11.4° | 65.0° |
| N3 | C7 | C9 | H17 | 131.8° | 175.0° |
| C7 | N3 | C24 | C23 | 179.6° | 176.7° |
| C7 | N3 | C24 | O7 | 0.9° | 3.3° |
| N3 | C7 | C8 | N5 | 108.4° | 49.0° |
| H14 | N3 | C7 | C8 | 171.2° | 101.4° |
| H14 | N3 | C7 | C9 | 70.8° | 134.4° |
| H14 | N3 | C7 | H15 | 48.8° | 15.0° |
| H14 | N3 | C24 | C23 | 0.4° | 3.1° |
| H14 | N3 | C24 | O7 | 179.1° | 176.8° |
| C8 | C7 | C9 | H15 | 118.0° | 117.1° |
| C7 | C8 | O2 | N5 | 179.5° | 178.9° |
| C8 | C7 | C9 | N4 | 129.6° | 178.2° |
| C8 | C7 | C9 | H16 | 110.6° | 58.2° |
| C8 | C7 | C9 | H17 | 9.8° | 61.8° |
| C7 | C8 | N5 | C12 | 179.9° | 167.6° |
| C7 | C8 | N5 | H19 | 0.1° | 13.1° |
| C8 | C7 | N3 | C24 | 8.8° | 78.4° |
| C9 | C7 | C8 | O2 | 48.2° | 102.5° |
| C7 | C9 | N4 | H16 | 119.8° | 120.0° |
| C7 | C9 | N4 | H17 | 119.8° | 120.0° |
| C7 | C9 | H16 | H17 | 120.6° | 120.0° |
| C7 | C9 | N4 | H18 | 19.9° | 0.0° |
| C7 | C9 | N4 | C1 | 160.1° | 180.0° |
| C9 | C7 | N3 | C24 | 109.2° | 45.7° |
| C9 | C7 | C8 | N5 | 132.3° | 76.5° |
| H15 | C7 | C8 | O2 | 166.1° | 15.1° |
| H15 | C7 | C9 | N4 | 11.6° | 64.7° |
| H15 | C7 | C9 | H16 | 131.4° | 175.3° |
| H15 | C7 | C9 | H17 | 108.2° | 55.3° |
| H15 | C7 | N3 | C24 | 131.2° | 165.2° |
| H15 | C7 | C8 | N5 | 14.4° | 166.0° |
| O2 | C8 | N5 | C12 | 0.6° | 13.5° |
| O2 | C8 | N5 | H19 | 179.4° | 165.8° |
| N4 | C9 | H16 | H17 | 120.6° | 120.1° |
| C9 | N4 | H18 | C1 | 180.0° | 179.9° |
| H16 | C9 | N4 | H18 | 139.7° | 120.0° |
| H16 | C9 | N4 | C1 | 40.3° | 60.0° |
| H17 | C9 | N4 | H18 | 99.9° | 119.9° |
| H17 | C9 | N4 | C1 | 80.1° | 60.0° |
| O3 | C10 | C12 | N5 | 179.5° | 1.2° |
| O3 | C10 | C12 | N8 | 179.8° | 178.7° |
| O3 | C10 | C12 | C13 | 0.4° | 179.4° |
| O3 | C10 | N8 | C14 | 0.5° | 13.2° |
| O3 | C10 | N8 | H25 | 179.4° | 166.2° |
| C12 | N5 | H19 | C8 | 180.0° | 179.3° |
| N5 | C12 | C13 | N6 | 0.9° | 30.1° |
| N5 | C12 | C10 | C13 | 179.9° | 179.3° |
| N5 | C12 | C13 | H22 | 179.1° | 150.0° |
| N5 | C12 | C10 | N8 | 0.3° | 177.4° |
| H19 | N5 | C12 | C10 | 121.5° | 0.9° |
| H19 | N5 | C12 | C13 | 58.5° | 178.4° |
| O4 | C11 | N6 | N7 | 179.8° | 179.9° |
| O4 | C11 | N6 | C13 | 0.0° | 0.1° |
| O4 | C11 | N7 | H20 | 0.0° | 0.1° |
| O4 | C11 | N7 | H21 | 180.0° | 180.0° |
| O4 | C11 | N6 | H23 | 180.0° | 180.0° |
| C11 | N6 | C13 | H23 | 180.0° | 179.9° |
| N6 | C11 | N7 | H20 | 179.8° | 180.0° |
| N6 | C11 | N7 | H21 | 0.2° | 0.1° |
| C11 | N6 | C13 | C12 | 109.1° | 173.5° |
| C11 | N6 | C13 | H22 | 70.9° | 6.6° |
| C13 | N6 | C11 | N7 | 179.8° | 180.0° |
| N6 | C13 | C12 | C10 | 179.0° | 149.2° |
| N6 | C13 | C12 | H22 | 180.0° | 180.0° |
| C11 | N7 | H20 | H21 | 180.0° | 179.9° |
| N7 | C11 | N6 | H23 | 0.2° | 0.1° |
| C10 | C12 | C13 | H22 | 0.9° | 30.8° |
| C12 | C10 | N8 | C14 | 179.3° | 165.4° |
| C12 | C10 | N8 | H25 | 0.7° | 15.2° |
| C10 | C12 | N5 | C8 | 58.4° | 178.5° |
| C12 | C13 | N6 | H23 | 70.9° | 6.6° |
| C13 | C12 | N5 | C8 | 121.5° | 2.2° |
| C13 | C12 | C10 | N8 | 179.8° | 1.9° |
| H22 | C13 | N6 | H23 | 109.1° | 173.4° |
| N8 | C14 | C15 | H24 | 126.4° | 117.4° |
| N8 | C14 | C15 | C16 | 113.2° | 123.0° |
| N8 | C14 | H24 | C16 | 115.4° | 120.7° |
| C14 | N8 | H25 | C10 | 180.0° | 179.4° |
| N8 | C14 | C15 | O5 | 166.1° | 89.8° |
| N8 | C14 | C16 | N10 | 31.6° | 59.9° |
| N8 | C14 | C16 | H26 | 146.7° | 179.4° |
| N8 | C14 | C16 | C17 | 90.3° | 61.2° |
| N8 | C14 | C15 | N13 | 12.4° | 90.3° |
| C15 | C14 | H24 | C16 | 118.5° | 121.6° |
| C15 | C14 | N8 | H25 | 30.3° | 131.1° |
| C14 | C15 | O5 | N13 | 178.5° | 179.9° |
| C15 | C14 | C16 | N10 | 87.0° | 61.7° |
| C15 | C14 | C16 | H26 | 28.1° | 57.8° |
| C15 | C14 | C16 | C17 | 151.1° | 177.2° |
| C14 | C15 | N13 | C22 | 179.9° | 177.2° |
| C14 | C15 | N13 | H39 | 0.1° | 2.9° |
| C15 | C14 | N8 | C10 | 149.6° | 49.5° |
| H24 | C14 | N8 | H25 | 155.9° | 13.5° |
| H24 | C14 | C15 | O5 | 67.6° | 27.7° |
| H24 | C14 | C16 | N10 | 152.2° | 178.8° |
| H24 | C14 | C16 | H26 | 92.6° | 61.7° |
| H24 | C14 | C16 | C17 | 30.3° | 57.7° |
| H24 | C14 | N8 | C10 | 24.1° | 167.1° |
| H24 | C14 | C15 | N13 | 113.9° | 152.2° |
| H25 | N8 | C14 | C16 | 84.9° | 105.5° |
| O5 | C15 | C14 | C16 | 52.8° | 147.2° |
| O5 | C15 | N13 | C22 | 1.4° | 2.9° |
| O5 | C15 | N13 | H39 | 178.6° | 177.0° |
| C14 | C16 | N10 | H26 | 115.7° | 119.5° |
| C14 | C16 | N10 | C17 | 120.4° | 120.3° |
| C14 | C16 | H26 | C17 | 121.9° | 119.4° |
| C14 | C16 | C17 | H27 | 59.5° | 70.6° |
| C14 | C16 | C17 | H28 | 60.5° | 49.8° |
| C14 | C16 | C17 | C18 | 179.5° | 169.7° |
| C14 | C16 | N10 | C19 | 154.8° | 141.0° |
| C16 | C14 | N8 | C10 | 95.1° | 73.9° |
| C16 | C14 | C15 | N13 | 125.7° | 32.7° |
| N10 | C16 | H26 | C17 | 124.3° | 121.0° |
| N10 | C16 | C17 | H27 | 177.2° | 169.1° |
| N10 | C16 | C17 | H28 | 57.2° | 70.5° |
| N10 | C16 | C17 | C18 | 62.8° | 49.4° |
| C16 | N10 | C19 | N9 | 0.3° | 0.9° |
| C16 | N10 | C19 | N11 | 179.9° | 179.0° |
| H26 | C16 | C17 | H27 | 61.4° | 48.9° |
| H26 | C16 | C17 | H28 | 178.7° | 169.3° |
| H26 | C16 | C17 | C18 | 58.7° | 70.8° |
| H26 | C16 | N10 | C19 | 89.5° | 99.5° |
| C16 | C17 | H27 | H28 | 120.0° | 120.4° |
| C16 | C17 | H27 | C18 | 120.0° | 118.9° |
| C16 | C17 | H28 | C18 | 120.0° | 119.0° |
| C16 | C17 | C18 | N9 | 61.3° | 59.4° |
| C16 | C17 | C18 | H29 | 59.0° | 60.1° |
| C16 | C17 | C18 | H30 | 178.3° | 178.9° |
| C17 | C16 | N10 | C19 | 34.4° | 20.7° |
| H27 | C17 | H28 | C18 | 120.0° | 120.6° |
| H27 | C17 | C18 | N9 | 178.6° | 179.1° |
| H27 | C17 | C18 | H29 | 61.0° | 59.6° |
| H27 | C17 | C18 | H30 | 58.3° | 61.4° |
| H28 | C17 | C18 | N9 | 58.6° | 60.4° |
| H28 | C17 | C18 | H29 | 179.0° | 179.9° |
| H28 | C17 | C18 | H30 | 61.7° | 59.1° |
| C17 | C18 | N9 | H29 | 120.3° | 119.5° |
| C17 | C18 | N9 | H30 | 120.3° | 119.4° |
| C17 | C18 | H29 | H30 | 119.0° | 121.0° |
| C17 | C18 | N9 | C19 | 27.1° | 42.3° |
| C17 | C18 | N9 | H31 | 152.9° | 137.7° |
| N9 | C18 | H29 | H30 | 119.0° | 121.1° |
| C18 | N9 | C19 | H31 | 180.0° | 179.9° |
| C18 | N9 | C19 | N11 | 179.8° | 167.1° |
| C18 | N9 | C19 | N10 | 0.0° | 12.8° |
| H29 | C18 | N9 | C19 | 93.2° | 77.2° |
| H29 | C18 | N9 | H31 | 86.8° | 102.8° |
| H30 | C18 | N9 | C19 | 147.4° | 161.7° |
| H30 | C18 | N9 | H31 | 32.5° | 18.2° |
| N9 | C19 | N11 | N10 | 179.9° | 179.9° |
| N9 | C19 | N11 | H32 | 179.9° | 0.1° |
| N9 | C19 | N11 | H33 | 0.1° | 179.9° |
| H31 | N9 | C19 | N11 | 0.1° | 13.0° |
| H31 | N9 | C19 | N10 | 180.0° | 167.1° |
| C19 | N11 | H32 | H33 | 180.0° | 180.0° |
| N10 | C19 | N11 | H32 | 0.0° | 180.0° |
| N10 | C19 | N11 | H33 | 180.0° | 0.1° |
| C20 | N12 | H34 | H35 | 120.0° | 123.9° |
| N12 | C20 | C21 | C22 | 118.8° | 120.0° |
| N12 | C20 | C21 | H36 | 122.7° | 120.2° |
| N12 | C20 | C22 | H36 | 123.1° | 120.0° |
| N12 | C20 | C21 | O6 | 114.6° | 124.1° |
| N12 | C20 | C22 | N13 | 156.6° | 155.8° |
| N12 | C20 | C22 | H37 | 83.1° | 36.3° |
| N12 | C20 | C22 | H38 | 36.3° | 84.2° |
| N12 | C20 | C21 | N14 | 67.7° | 56.0° |
| H34 | N12 | C20 | C21 | 180.0° | 60.0° |
| H34 | N12 | C20 | C22 | 64.0° | 179.8° |
| H34 | N12 | C20 | H36 | 58.3° | 60.2° |
| H35 | N12 | C20 | C21 | 60.0° | 63.9° |
| H35 | N12 | C20 | C22 | 176.0° | 55.9° |
| H35 | N12 | C20 | H36 | 61.7° | 175.9° |
| C21 | C20 | C22 | H36 | 118.2° | 119.9° |
| C20 | C21 | O6 | N14 | 177.6° | 179.9° |
| C21 | C20 | C22 | N13 | 38.0° | 84.1° |
| C21 | C20 | C22 | H37 | 158.3° | 156.4° |
| C21 | C20 | C22 | H38 | 82.3° | 35.9° |
| C20 | C21 | N14 | C23 | 178.9° | 179.8° |
| C20 | C21 | N14 | H40 | 1.1° | 0.3° |
| C22 | C20 | C21 | O6 | 126.6° | 4.1° |
| C20 | C22 | N13 | H37 | 120.3° | 119.7° |
| C20 | C22 | N13 | H38 | 120.3° | 119.9° |
| C20 | C22 | H37 | H38 | 119.1° | 120.5° |
| C20 | C22 | N13 | H39 | 116.6° | 30.4° |
| C20 | C22 | N13 | C15 | 63.4° | 149.7° |
| C22 | C20 | C21 | N14 | 51.2° | 175.9° |
| H36 | C20 | C21 | O6 | 8.1° | 115.8° |
| H36 | C20 | C22 | N13 | 80.3° | 35.8° |
| H36 | C20 | C22 | H37 | 40.0° | 83.7° |
| H36 | C20 | C22 | H38 | 159.4° | 155.8° |
| H36 | C20 | C21 | N14 | 169.6° | 64.2° |
| O6 | C21 | N14 | C23 | 1.3° | 0.1° |
| O6 | C21 | N14 | H40 | 178.8° | 179.8° |
| N13 | C22 | H37 | H38 | 119.1° | 120.4° |
| C22 | N13 | H39 | C15 | 180.0° | 179.9° |
| H37 | C22 | N13 | H39 | 123.0° | 89.3° |
| H37 | C22 | N13 | C15 | 56.9° | 90.6° |
| H38 | C22 | N13 | H39 | 3.7° | 150.3° |
| H38 | C22 | N13 | C15 | 176.3° | 29.8° |
| C23 | N14 | H40 | C21 | 180.0° | 179.9° |
| N14 | C23 | C24 | C25 | 124.3° | 119.6° |
| N14 | C23 | C24 | H41 | 117.4° | 120.1° |
| N14 | C23 | C25 | H41 | 121.8° | 121.2° |
| N14 | C23 | C24 | O7 | 36.8° | 21.5° |
| N14 | C23 | C25 | H42 | 180.0° | 60.0° |
| N14 | C23 | C25 | H43 | 60.0° | 180.0° |
| N14 | C23 | C25 | H44 | 60.0° | 60.0° |
| N14 | C23 | C24 | N3 | 142.6° | 158.6° |
| H40 | N14 | C23 | C24 | 97.8° | 102.1° |
| H40 | N14 | C23 | C25 | 140.3° | 17.1° |
| H40 | N14 | C23 | H41 | 18.9° | 138.2° |
| C24 | C23 | C25 | H41 | 118.1° | 120.0° |
| C23 | C24 | O7 | N3 | 179.4° | 179.9° |
| C24 | C23 | C25 | H42 | 59.9° | 58.8° |
| C24 | C23 | C25 | H43 | 179.9° | 61.1° |
| C24 | C23 | C25 | H44 | 60.1° | 178.9° |
| C24 | C23 | N14 | C21 | 82.3° | 77.9° |
| C25 | C23 | C24 | O7 | 87.4° | 98.1° |
| C23 | C25 | H42 | H43 | 120.0° | 120.0° |
| C23 | C25 | H42 | H44 | 120.0° | 120.0° |
| C23 | C25 | H43 | H44 | 120.0° | 120.0° |
| C25 | C23 | C24 | N3 | 93.1° | 81.9° |
| C25 | C23 | N14 | C21 | 39.6° | 162.8° |
| H41 | C23 | C24 | O7 | 154.3° | 141.6° |
| H41 | C23 | C25 | H42 | 58.2° | 178.8° |
| H41 | C23 | C25 | H43 | 61.8° | 58.9° |
| H41 | C23 | C25 | H44 | 178.2° | 61.1° |
| H41 | C23 | C24 | N3 | 25.2° | 38.5° |
| H41 | C23 | N14 | C21 | 161.0° | 41.7° |
| H42 | C25 | H43 | H44 | 120.0° | 120.0° |
