PRD_002189
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C20 | sing | 1.43Å | 1.33Å | |
| C20 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | N5 | sing | 1.48Å | 1.45Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C15 | N1 | sing | 1.48Å | 1.47Å | |
| O5 | C19 | doub | 1.21Å | 1.20Å | |
| N1 | C19 | sing | 1.38Å | 1.45Å | |
| C19 | C18 | sing | 1.51Å | 1.54Å | |
| N5 | C22 | sing | 1.37Å | 1.45Å | |
| O7 | C22 | doub | 1.21Å | 1.20Å | |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| C23 | C21 | sing | 1.53Å | 1.54Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C21 | N6 | sing | 1.48Å | 1.44Å | |
| C29 | C24 | sing | 1.53Å | 1.54Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| O3 | C6 | doub | 1.21Å | 1.19Å | |
| N6 | C6 | sing | 1.36Å | 1.46Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C7 | N2 | sing | 1.47Å | 1.44Å | |
| N2 | C1 | sing | 1.35Å | 1.47Å | |
| C1 | O2 | sing | 1.35Å | 1.41Å | |
| C1 | O1 | doub | 1.22Å | 1.19Å | |
| O2 | C2 | sing | 1.45Å | 1.43Å | |
| C2 | C5 | sing | 1.53Å | 1.55Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| N6 | H34 | sing | 0.97Å | 1.00Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| N5 | H25 | sing | 0.97Å | 1.00Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| O6 | H33 | sing | 0.97Å | 0.95Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | C11 | sing | 1.51Å | 151.20Å | |
| C11 | N3 | doub | 1.30Å | 0.00Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 0.00Å | Aromatic |
| N4 | C10 | doub | 1.30Å | 0.00Å | Aromatic |
| C10 | O4 | sing | 1.34Å | 0.00Å | Aromatic |
| O4 | C11 | sing | 1.34Å | 0.00Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 0.00Å | |
| C12 | C13 | sing | 1.53Å | 0.00Å | |
| C13 | C14 | sing | 1.53Å | 0.00Å | |
| C14 | C15 | sing | 1.53Å | 143.57Å | |
| C12 | H19 | sing | 1.09Å | 0.00Å | |
| C12 | H20 | sing | 1.09Å | 0.00Å | |
| C13 | H21 | sing | 1.09Å | 0.00Å | |
| C13 | H22 | sing | 1.09Å | 0.00Å | |
| C14 | H23 | sing | 1.09Å | 0.00Å | |
| C14 | H24 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C20 | C16 | 111.2° | 109.5° |
| O6 | C20 | H31 | 109.0° | 109.5° |
| O6 | C20 | H32 | 109.0° | 109.5° |
| C20 | O6 | H33 | 109.5° | 114.0° |
| C20 | C16 | C17 | 111.9° | 109.7° |
| C20 | C16 | N5 | 108.5° | 109.6° |
| C20 | C16 | H26 | 108.9° | 109.8° |
| C16 | C20 | H31 | 109.0° | 109.5° |
| C16 | C20 | H32 | 109.0° | 109.5° |
| C17 | C16 | N5 | 108.7° | 108.6° |
| C16 | C17 | C18 | 111.0° | 109.5° |
| C17 | C16 | H26 | 108.8° | 109.6° |
| C16 | C17 | H27 | 109.1° | 109.5° |
| C16 | C17 | H28 | 109.1° | 109.5° |
| C16 | N5 | C22 | 121.9° | 115.0° |
| C16 | N5 | H25 | 119.1° | 122.5° |
| N5 | C16 | H26 | 109.9° | 109.6° |
| C17 | C18 | C19 | 108.7° | 109.4° |
| C18 | C17 | H27 | 109.1° | 109.5° |
| C18 | C17 | H28 | 109.1° | 109.5° |
| C17 | C18 | H29 | 109.7° | 109.5° |
| C17 | C18 | H30 | 109.7° | 109.5° |
| C15 | N1 | C19 | 119.7° | 117.4° |
| C15 | N1 | H10 | 120.1° | 120.9° |
| N1 | C15 | H11 | 107.9° | 109.5° |
| N1 | C15 | H12 | 107.9° | 109.5° |
| N1 | C15 | C14 | 115.9° | 108.9° |
| O5 | C19 | N1 | 121.1° | 120.4° |
| O5 | C19 | C18 | 122.4° | 119.7° |
| N1 | C19 | C18 | 116.5° | 119.8° |
| C19 | N1 | H10 | 120.2° | 121.7° |
| C19 | C18 | H29 | 109.6° | 109.5° |
| C19 | C18 | H30 | 109.7° | 109.5° |
| N5 | C22 | O7 | 122.0° | 120.6° |
| N5 | C22 | C21 | 113.8° | 118.9° |
| C22 | N5 | H25 | 119.0° | 122.5° |
| O7 | C22 | C21 | 124.1° | 120.6° |
| C22 | C21 | C23 | 106.8° | 109.7° |
| C22 | C21 | N6 | 109.7° | 108.4° |
| C22 | C21 | H35 | 108.8° | 109.7° |
| C21 | C23 | C24 | 113.4° | 109.4° |
| C23 | C21 | N6 | 113.0° | 109.7° |
| C23 | C21 | H35 | 108.6° | 109.6° |
| C21 | C23 | H36 | 108.5° | 109.5° |
| C21 | C23 | H37 | 108.5° | 109.5° |
| C23 | C24 | C29 | 106.8° | 109.5° |
| C23 | C24 | C25 | 110.5° | 109.4° |
| C24 | C23 | H36 | 108.5° | 109.4° |
| C24 | C23 | H37 | 108.5° | 109.5° |
| C23 | C24 | H38 | 107.0° | 109.5° |
| C21 | N6 | C6 | 116.9° | 116.1° |
| C21 | N6 | H34 | 121.6° | 122.0° |
| N6 | C21 | H35 | 109.9° | 109.7° |
| C24 | C29 | C28 | 118.3° | 109.5° |
| C29 | C24 | C25 | 117.7° | 109.5° |
| C29 | C24 | H38 | 107.2° | 109.5° |
| C24 | C29 | H47 | 107.2° | 109.5° |
| C24 | C29 | H48 | 107.2° | 109.5° |
| C29 | C28 | C27 | 116.9° | 109.5° |
| C29 | C28 | H46 | 107.6° | 109.4° |
| C29 | C28 | H45 | 107.6° | 109.5° |
| C28 | C29 | H47 | 107.2° | 109.5° |
| C28 | C29 | H48 | 107.2° | 109.4° |
| C24 | C25 | C26 | 118.4° | 109.4° |
| C25 | C24 | H38 | 107.2° | 109.5° |
| C24 | C25 | H40 | 107.2° | 109.5° |
| C24 | C25 | H39 | 107.2° | 109.5° |
| O3 | C6 | N6 | 121.2° | 120.2° |
| O3 | C6 | C7 | 122.7° | 120.1° |
| N6 | C6 | C7 | 116.1° | 119.8° |
| C6 | N6 | H34 | 121.5° | 121.9° |
| C28 | C27 | C26 | 117.5° | 109.5° |
| C28 | C27 | H44 | 107.4° | 109.5° |
| C28 | C27 | H43 | 107.5° | 109.5° |
| C27 | C28 | H46 | 107.6° | 109.4° |
| C27 | C28 | H45 | 107.6° | 109.5° |
| C6 | C7 | C8 | 108.9° | 109.5° |
| C6 | C7 | N2 | 109.7° | 109.4° |
| C6 | C7 | H13 | 109.3° | 109.5° |
| C25 | C26 | C27 | 118.0° | 109.5° |
| C26 | C25 | H40 | 107.2° | 109.5° |
| C26 | C25 | H39 | 107.2° | 109.5° |
| C25 | C26 | H42 | 107.3° | 109.5° |
| C25 | C26 | H41 | 107.3° | 109.5° |
| C27 | C26 | H42 | 107.3° | 109.5° |
| C27 | C26 | H41 | 107.3° | 109.5° |
| C26 | C27 | H44 | 107.5° | 109.5° |
| C26 | C27 | H43 | 107.4° | 109.5° |
| C7 | C8 | C9 | 110.0° | 109.7° |
| C8 | C7 | N2 | 109.1° | 109.4° |
| C8 | C7 | H13 | 109.2° | 109.5° |
| C7 | C8 | H14 | 109.3° | 109.5° |
| C7 | C8 | H15 | 109.3° | 109.4° |
| C9 | C8 | H14 | 109.3° | 109.4° |
| C9 | C8 | H15 | 109.3° | 109.4° |
| C8 | C9 | H16 | 123.0° | 109.5° |
| C8 | C9 | H17 | 122.9° | 109.5° |
| C8 | C9 | C11 | 39.2° | 109.7° |
| C7 | N2 | C1 | 119.7° | 120.0° |
| N2 | C7 | H13 | 110.5° | 109.5° |
| C7 | N2 | H18 | 120.2° | 120.0° |
| N2 | C1 | O2 | 116.1° | 120.0° |
| N2 | C1 | O1 | 120.8° | 120.0° |
| C1 | N2 | H18 | 120.1° | 120.0° |
| O2 | C1 | O1 | 123.1° | 120.0° |
| C1 | O2 | C2 | 118.4° | 117.0° |
| O2 | C2 | C5 | 107.1° | 109.4° |
| O2 | C2 | C4 | 109.6° | 109.5° |
| O2 | C2 | C3 | 110.7° | 109.5° |
| C5 | C2 | C4 | 108.8° | 109.5° |
| C5 | C2 | C3 | 110.0° | 109.5° |
| C2 | C5 | H7 | 109.5° | 109.5° |
| C2 | C5 | H8 | 109.5° | 109.5° |
| C2 | C5 | H9 | 109.4° | 109.4° |
| C4 | C2 | C3 | 110.6° | 109.5° |
| C2 | C4 | H4 | 109.5° | 109.5° |
| C2 | C4 | H5 | 109.5° | 109.4° |
| C2 | C4 | H6 | 109.5° | 109.5° |
| C2 | C3 | H1 | 109.5° | 109.5° |
| C2 | C3 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| H36 | C23 | H37 | 109.5° | 109.5° |
| H40 | C25 | H39 | 109.5° | 109.5° |
| H42 | C26 | H41 | 109.4° | 109.4° |
| H44 | C27 | H43 | 109.5° | 109.4° |
| H46 | C28 | H45 | 109.5° | 109.5° |
| H47 | C29 | H48 | 109.5° | 109.4° |
| H27 | C17 | H28 | 109.4° | 109.5° |
| H29 | C18 | H30 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.6° |
| H11 | C15 | C14 | 107.8° | 109.6° |
| H12 | C15 | C14 | 107.8° | 109.6° |
| H31 | C20 | H32 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.4° |
| H16 | C9 | H17 | 109.5° | 109.4° |
| H16 | C9 | C11 | 122.9° | 109.4° |
| H17 | C9 | C11 | 122.9° | 109.4° |
| H1 | C3 | H2 | 109.4° | 109.5° |
| H1 | C3 | H3 | 109.5° | 109.4° |
| H2 | C3 | H3 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H4 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| C9 | C11 | N3 | 90.0° | 126.2° |
| C9 | C11 | O4 | 90.0° | 126.4° |
| C11 | N3 | N4 | 90.0° | 109.3° |
| N3 | C11 | O4 | 90.0° | 107.4° |
| N3 | N4 | C10 | 90.0° | 109.4° |
| N4 | C10 | O4 | 90.0° | 107.4° |
| N4 | C10 | C12 | 90.0° | 126.3° |
| C10 | O4 | C11 | 90.0° | 106.4° |
| O4 | C10 | C12 | 90.0° | 126.2° |
| C10 | C12 | C13 | 90.0° | 109.5° |
| C10 | C12 | H19 | 90.0° | 109.5° |
| C10 | C12 | H20 | 90.0° | 109.4° |
| C12 | C13 | C14 | 90.0° | 109.5° |
| C13 | C12 | H19 | 90.0° | 109.5° |
| C13 | C12 | H20 | 90.0° | 109.5° |
| C12 | C13 | H21 | 90.0° | 109.5° |
| C12 | C13 | H22 | 90.0° | 109.4° |
| C13 | C14 | C15 | 90.0° | 109.5° |
| C14 | C13 | H21 | 90.0° | 109.5° |
| C14 | C13 | H22 | 90.0° | 109.5° |
| C13 | C14 | H23 | 90.0° | 109.5° |
| C13 | C14 | H24 | 90.0° | 109.5° |
| C15 | C14 | H23 | 90.0° | 109.4° |
| C15 | C14 | H24 | 90.0° | 109.5° |
| H19 | C12 | H20 | 90.0° | 109.5° |
| H21 | C13 | H22 | 90.0° | 109.5° |
| H23 | C14 | H24 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C20 | C16 | H31 | 120.3° | 120.0° |
| O6 | C20 | C16 | H32 | 120.3° | 120.0° |
| O6 | C20 | C16 | C17 | 171.5° | 166.2° |
| O6 | C20 | C16 | N5 | 68.5° | 47.1° |
| O6 | C20 | C16 | H26 | 51.1° | 73.3° |
| O6 | C20 | H31 | H32 | 119.2° | 120.0° |
| C20 | C16 | C17 | N5 | 119.9° | 119.7° |
| C20 | C16 | C17 | H26 | 120.4° | 120.6° |
| C20 | C16 | N5 | H26 | 119.0° | 120.5° |
| C20 | C16 | C17 | C18 | 164.6° | 13.7° |
| C20 | C16 | N5 | C22 | 131.0° | 30.0° |
| C20 | C16 | N5 | H25 | 49.0° | 150.1° |
| C20 | C16 | C17 | H27 | 75.1° | 133.7° |
| C20 | C16 | C17 | H28 | 44.4° | 106.3° |
| C16 | C20 | H31 | H32 | 119.2° | 120.0° |
| C16 | C20 | O6 | H33 | 180.0° | 179.9° |
| C17 | C16 | N5 | H26 | 119.0° | 119.7° |
| C16 | C17 | C18 | H27 | 120.2° | 120.0° |
| C16 | C17 | C18 | H28 | 120.2° | 120.0° |
| C16 | C17 | C18 | C19 | 161.4° | 165.8° |
| C17 | C16 | N5 | C22 | 107.0° | 89.8° |
| C17 | C16 | N5 | H25 | 73.0° | 90.1° |
| C16 | C17 | H27 | H28 | 119.3° | 120.0° |
| C16 | C17 | C18 | H29 | 41.6° | 45.8° |
| C16 | C17 | C18 | H30 | 78.7° | 74.3° |
| C17 | C16 | C20 | H31 | 68.3° | 73.8° |
| C17 | C16 | C20 | H32 | 51.2° | 46.2° |
| N5 | C16 | C17 | C18 | 75.5° | 133.5° |
| C16 | N5 | C22 | H25 | 180.0° | 179.9° |
| C16 | N5 | C22 | O7 | 1.7° | 0.3° |
| C16 | N5 | C22 | C21 | 177.4° | 179.7° |
| N5 | C16 | C17 | H27 | 44.8° | 106.5° |
| N5 | C16 | C17 | H28 | 164.3° | 13.5° |
| N5 | C16 | C20 | H31 | 51.7° | 167.1° |
| N5 | C16 | C20 | H32 | 171.2° | 72.9° |
| C17 | C18 | C19 | O5 | 26.0° | 37.9° |
| C17 | C18 | C19 | N1 | 154.2° | 141.8° |
| C17 | C18 | C19 | H29 | 119.9° | 120.0° |
| C17 | C18 | C19 | H30 | 119.9° | 120.0° |
| C18 | C17 | C16 | H26 | 44.2° | 106.9° |
| C18 | C17 | H27 | H28 | 119.3° | 120.0° |
| C17 | C18 | H29 | H30 | 120.4° | 120.0° |
| C15 | N1 | C19 | O5 | 0.2° | 1.5° |
| C15 | N1 | C19 | H10 | 180.0° | 179.8° |
| C15 | N1 | C19 | C18 | 179.6° | 178.2° |
| N1 | C15 | H11 | H12 | 117.1° | 120.2° |
| N1 | C15 | H11 | C14 | 125.8° | 119.4° |
| N1 | C15 | H12 | C14 | 125.8° | 119.4° |
| N1 | C15 | C14 | C13 | 90.0° | 110.4° |
| N1 | C15 | C14 | H23 | 90.0° | 129.6° |
| N1 | C15 | C14 | H24 | 90.0° | 9.6° |
| O5 | C19 | N1 | C18 | 179.8° | 179.7° |
| O5 | C19 | C18 | H29 | 145.9° | 157.9° |
| O5 | C19 | C18 | H30 | 93.9° | 82.0° |
| O5 | C19 | N1 | H10 | 179.8° | 178.7° |
| N1 | C19 | C18 | H29 | 34.4° | 21.8° |
| N1 | C19 | C18 | H30 | 85.9° | 98.3° |
| C19 | N1 | C15 | H11 | 163.3° | 99.7° |
| C19 | N1 | C15 | H12 | 45.1° | 20.6° |
| C19 | N1 | C15 | C14 | 75.8° | 140.4° |
| C19 | C18 | C17 | H27 | 78.3° | 74.3° |
| C19 | C18 | C17 | H28 | 41.2° | 45.8° |
| C19 | C18 | H29 | H30 | 120.4° | 120.0° |
| C18 | C19 | N1 | H10 | 0.4° | 1.6° |
| N5 | C22 | O7 | C21 | 179.0° | 180.0° |
| N5 | C22 | C21 | C23 | 95.0° | 38.9° |
| N5 | C22 | C21 | N6 | 142.2° | 158.7° |
| N5 | C22 | C21 | H35 | 22.0° | 81.5° |
| C22 | N5 | C16 | H26 | 12.0° | 150.5° |
| O7 | C22 | C21 | C23 | 84.1° | 141.1° |
| O7 | C22 | C21 | N6 | 38.7° | 21.3° |
| O7 | C22 | C21 | H35 | 158.9° | 98.4° |
| O7 | C22 | N5 | H25 | 178.3° | 179.8° |
| C22 | C21 | C23 | N6 | 120.7° | 119.0° |
| C22 | C21 | C23 | H35 | 117.1° | 120.5° |
| C22 | C21 | C23 | C24 | 176.3° | 54.5° |
| C22 | C21 | N6 | H35 | 119.5° | 119.7° |
| C22 | C21 | N6 | C6 | 60.4° | 115.0° |
| C22 | C21 | N6 | H34 | 119.6° | 65.0° |
| C22 | C21 | C23 | H36 | 63.1° | 65.5° |
| C22 | C21 | C23 | H37 | 55.7° | 174.5° |
| C21 | C22 | N5 | H25 | 2.6° | 0.1° |
| C21 | C23 | C24 | H36 | 120.6° | 120.0° |
| C21 | C23 | C24 | H37 | 120.6° | 120.0° |
| C23 | C21 | N6 | H35 | 121.5° | 120.5° |
| C21 | C23 | C24 | C29 | 173.2° | 89.6° |
| C21 | C23 | C24 | C25 | 57.7° | 150.4° |
| C23 | C21 | N6 | C6 | 179.5° | 4.9° |
| C23 | C21 | N6 | H34 | 0.6° | 175.2° |
| C21 | C23 | H36 | H37 | 118.2° | 120.0° |
| C21 | C23 | C24 | H38 | 58.7° | 30.4° |
| C24 | C23 | C21 | N6 | 63.0° | 64.5° |
| C23 | C24 | C29 | C25 | 124.9° | 120.0° |
| C23 | C24 | C29 | H38 | 114.4° | 120.0° |
| C23 | C24 | C29 | C28 | 151.6° | 180.0° |
| C23 | C24 | C25 | H38 | 116.2° | 120.0° |
| C23 | C24 | C25 | C26 | 146.8° | 180.0° |
| C24 | C23 | C21 | H35 | 59.2° | 175.0° |
| C24 | C23 | H36 | H37 | 118.2° | 120.0° |
| C23 | C24 | C25 | H40 | 25.6° | 60.0° |
| C23 | C24 | C25 | H39 | 91.9° | 60.0° |
| C23 | C24 | C29 | H47 | 87.1° | 60.0° |
| C23 | C24 | C29 | H48 | 30.4° | 60.0° |
| C21 | N6 | C6 | O3 | 0.2° | 8.3° |
| C21 | N6 | C6 | H34 | 180.0° | 180.0° |
| C21 | N6 | C6 | C7 | 180.0° | 172.0° |
| N6 | C21 | C23 | H36 | 57.6° | 175.5° |
| N6 | C21 | C23 | H37 | 176.4° | 55.5° |
| C24 | C29 | C28 | H47 | 121.2° | 120.1° |
| C24 | C29 | C28 | H48 | 121.2° | 120.0° |
| C29 | C24 | C25 | H38 | 120.7° | 120.0° |
| C24 | C29 | C28 | C27 | 31.7° | 60.0° |
| C29 | C24 | C25 | C26 | 23.8° | 60.0° |
| C29 | C24 | C23 | H36 | 52.6° | 30.4° |
| C29 | C24 | C23 | H37 | 66.2° | 150.4° |
| C29 | C24 | C25 | H40 | 97.5° | 180.0° |
| C29 | C24 | C25 | H39 | 145.0° | 60.0° |
| C24 | C29 | C28 | H46 | 89.4° | 60.0° |
| C24 | C29 | C28 | H45 | 152.8° | 180.0° |
| C24 | C29 | H47 | H48 | 116.0° | 120.0° |
| C28 | C29 | C24 | C25 | 26.7° | 60.0° |
| C29 | C28 | C27 | H46 | 121.1° | 120.0° |
| C29 | C28 | C27 | H45 | 121.1° | 120.1° |
| C29 | C28 | C27 | C26 | 33.7° | 60.0° |
| C28 | C29 | C24 | H38 | 94.0° | 60.0° |
| C29 | C28 | C27 | H44 | 154.8° | 180.0° |
| C29 | C28 | C27 | H43 | 87.5° | 60.1° |
| C29 | C28 | H46 | H45 | 116.6° | 120.0° |
| C28 | C29 | H47 | H48 | 116.0° | 120.0° |
| C24 | C25 | C26 | H40 | 121.2° | 120.0° |
| C24 | C25 | C26 | H39 | 121.2° | 120.0° |
| C24 | C25 | C26 | C27 | 26.0° | 60.0° |
| C25 | C24 | C23 | H36 | 178.3° | 89.6° |
| C25 | C24 | C23 | H37 | 62.9° | 30.4° |
| C24 | C25 | H40 | H39 | 115.9° | 120.0° |
| C24 | C25 | C26 | H42 | 147.2° | 60.0° |
| C24 | C25 | C26 | H41 | 95.2° | 180.0° |
| C25 | C24 | C29 | H47 | 148.0° | 180.0° |
| C25 | C24 | C29 | H48 | 94.5° | 60.0° |
| O3 | C6 | N6 | C7 | 179.8° | 179.7° |
| O3 | C6 | C7 | C8 | 95.0° | 45.1° |
| O3 | C6 | C7 | N2 | 24.3° | 165.0° |
| O3 | C6 | N6 | H34 | 179.7° | 171.7° |
| O3 | C6 | C7 | H13 | 145.6° | 75.0° |
| N6 | C6 | C7 | C8 | 85.2° | 135.3° |
| N6 | C6 | C7 | N2 | 155.4° | 15.3° |
| C6 | N6 | C21 | H35 | 59.1° | 125.3° |
| N6 | C6 | C7 | H13 | 34.2° | 104.7° |
| C28 | C27 | C26 | C25 | 31.0° | 60.0° |
| C28 | C27 | C26 | H44 | 121.1° | 120.1° |
| C28 | C27 | C26 | H43 | 121.2° | 120.0° |
| C28 | C27 | C26 | H42 | 152.2° | 60.0° |
| C28 | C27 | C26 | H41 | 90.2° | 180.0° |
| C28 | C27 | H44 | H43 | 116.4° | 120.0° |
| C27 | C28 | H46 | H45 | 116.6° | 120.0° |
| C27 | C28 | C29 | H47 | 152.9° | 180.0° |
| C27 | C28 | C29 | H48 | 89.5° | 60.0° |
| C6 | C7 | C8 | N2 | 119.8° | 120.0° |
| C6 | C7 | C8 | H13 | 119.4° | 120.0° |
| C6 | C7 | C8 | C9 | 162.6° | 169.3° |
| C6 | C7 | N2 | H13 | 120.6° | 120.0° |
| C6 | C7 | N2 | C1 | 93.9° | 85.0° |
| C7 | C6 | N6 | H34 | 0.1° | 7.9° |
| C6 | C7 | C8 | H14 | 77.4° | 49.2° |
| C6 | C7 | C8 | H15 | 42.5° | 70.7° |
| C6 | C7 | N2 | H18 | 86.0° | 95.0° |
| C25 | C26 | C27 | H42 | 121.2° | 120.0° |
| C25 | C26 | C27 | H41 | 121.3° | 120.0° |
| C26 | C25 | C24 | H38 | 96.9° | 60.0° |
| C26 | C25 | H40 | H39 | 116.0° | 120.0° |
| C25 | C26 | H42 | H41 | 116.1° | 120.0° |
| C25 | C26 | C27 | H44 | 152.1° | 179.9° |
| C25 | C26 | C27 | H43 | 90.2° | 60.0° |
| C27 | C26 | C25 | H40 | 95.2° | 180.0° |
| C27 | C26 | C25 | H39 | 147.3° | 60.0° |
| C27 | C26 | H42 | H41 | 116.1° | 120.0° |
| C26 | C27 | H44 | H43 | 116.4° | 120.0° |
| C26 | C27 | C28 | H46 | 87.4° | 60.0° |
| C26 | C27 | C28 | H45 | 154.7° | 180.0° |
| C7 | C8 | C9 | H14 | 120.1° | 120.1° |
| C7 | C8 | C9 | H15 | 120.1° | 120.0° |
| C8 | C7 | N2 | H13 | 120.1° | 120.0° |
| C8 | C7 | N2 | C1 | 146.8° | 155.0° |
| C7 | C8 | H14 | H15 | 119.8° | 119.9° |
| C7 | C8 | C9 | H16 | 93.2° | 97.3° |
| C7 | C8 | C9 | H17 | 60.1° | 22.7° |
| C8 | C7 | N2 | H18 | 33.2° | 25.0° |
| C7 | C8 | C9 | C11 | 163.4° | 142.7° |
| C9 | C8 | C7 | N2 | 77.7° | 49.3° |
| C9 | C8 | C7 | H13 | 43.2° | 70.7° |
| C9 | C8 | H14 | H15 | 119.8° | 119.9° |
| C8 | C9 | H16 | H17 | 156.4° | 120.0° |
| C8 | C9 | H16 | C11 | 47.2° | 120.2° |
| C8 | C9 | H17 | C11 | 47.2° | 120.2° |
| C8 | C9 | C11 | N3 | 90.0° | 126.1° |
| C8 | C9 | C11 | O4 | 90.0° | 54.3° |
| C7 | N2 | C1 | H18 | 180.0° | 180.0° |
| C7 | N2 | C1 | O2 | 157.2° | 180.0° |
| C7 | N2 | C1 | O1 | 23.0° | 0.3° |
| N2 | C7 | C8 | H14 | 42.4° | 70.8° |
| N2 | C7 | C8 | H15 | 162.3° | 169.3° |
| N2 | C1 | O2 | O1 | 179.8° | 179.7° |
| N2 | C1 | O2 | C2 | 171.4° | 179.8° |
| C1 | N2 | C7 | H13 | 26.7° | 35.0° |
| C1 | O2 | C2 | C5 | 178.9° | 60.1° |
| C1 | O2 | C2 | C4 | 61.0° | 59.9° |
| C1 | O2 | C2 | C3 | 61.2° | 180.0° |
| O2 | C1 | N2 | H18 | 22.7° | 0.0° |
| O1 | C1 | O2 | C2 | 8.3° | 0.1° |
| O1 | C1 | N2 | H18 | 157.1° | 179.7° |
| O2 | C2 | C5 | C4 | 118.4° | 120.0° |
| O2 | C2 | C5 | C3 | 120.4° | 120.0° |
| O2 | C2 | C4 | C3 | 122.3° | 120.0° |
| O2 | C2 | C3 | H1 | 180.0° | 60.0° |
| O2 | C2 | C3 | H2 | 60.0° | 179.9° |
| O2 | C2 | C3 | H3 | 60.0° | 59.9° |
| O2 | C2 | C4 | H4 | 180.0° | 60.0° |
| O2 | C2 | C4 | H5 | 60.0° | 180.0° |
| O2 | C2 | C4 | H6 | 60.0° | 60.0° |
| O2 | C2 | C5 | H7 | 180.0° | 60.0° |
| O2 | C2 | C5 | H8 | 60.0° | 180.0° |
| O2 | C2 | C5 | H9 | 60.0° | 60.0° |
| C5 | C2 | C4 | C3 | 120.9° | 120.0° |
| C5 | C2 | C3 | H1 | 61.8° | 179.9° |
| C5 | C2 | C3 | H2 | 58.1° | 60.0° |
| C5 | C2 | C3 | H3 | 178.1° | 60.0° |
| C5 | C2 | C4 | H4 | 63.2° | 60.0° |
| C5 | C2 | C4 | H5 | 176.8° | 60.0° |
| C5 | C2 | C4 | H6 | 56.8° | 180.0° |
| C2 | C5 | H7 | H8 | 120.0° | 120.0° |
| C2 | C5 | H7 | H9 | 120.0° | 120.0° |
| C2 | C5 | H8 | H9 | 120.0° | 119.9° |
| C4 | C2 | C3 | H1 | 58.4° | 60.0° |
| C4 | C2 | C3 | H2 | 178.3° | 60.0° |
| C4 | C2 | C3 | H3 | 61.7° | 180.0° |
| C2 | C4 | H4 | H5 | 120.0° | 120.0° |
| C2 | C4 | H4 | H6 | 120.0° | 120.0° |
| C2 | C4 | H5 | H6 | 120.0° | 120.0° |
| C4 | C2 | C5 | H7 | 61.6° | 180.0° |
| C4 | C2 | C5 | H8 | 58.4° | 60.0° |
| C4 | C2 | C5 | H9 | 178.4° | 60.0° |
| C2 | C3 | H1 | H2 | 120.0° | 120.0° |
| C2 | C3 | H1 | H3 | 120.0° | 120.0° |
| C2 | C3 | H2 | H3 | 120.0° | 120.0° |
| C3 | C2 | C4 | H4 | 57.6° | 180.0° |
| C3 | C2 | C4 | H5 | 62.3° | 60.0° |
| C3 | C2 | C4 | H6 | 177.7° | 60.0° |
| C3 | C2 | C5 | H7 | 59.6° | 60.0° |
| C3 | C2 | C5 | H8 | 179.6° | 60.1° |
| C3 | C2 | C5 | H9 | 60.4° | 180.0° |
| H34 | N6 | C21 | H35 | 120.9° | 54.7° |
| H35 | C21 | C23 | H36 | 179.8° | 55.0° |
| H35 | C21 | C23 | H37 | 61.4° | 65.0° |
| H36 | C23 | C24 | H38 | 61.9° | 150.4° |
| H37 | C23 | C24 | H38 | 179.3° | 89.6° |
| H38 | C24 | C25 | H40 | 141.8° | 60.0° |
| H38 | C24 | C25 | H39 | 24.3° | 180.0° |
| H38 | C24 | C29 | H47 | 27.3° | 60.0° |
| H38 | C24 | C29 | H48 | 144.8° | 180.0° |
| H40 | C25 | C26 | H42 | 26.0° | 60.0° |
| H40 | C25 | C26 | H41 | 143.5° | 60.0° |
| H39 | C25 | C26 | H42 | 91.5° | NaN° |
| H39 | C25 | C26 | H41 | 26.0° | 60.0° |
| H42 | C26 | C27 | H44 | 86.6° | 60.0° |
| H42 | C26 | C27 | H43 | 31.1° | 180.0° |
| H41 | C26 | C27 | H44 | 30.9° | 59.9° |
| H41 | C26 | C27 | H43 | 148.6° | 60.0° |
| H44 | C27 | C28 | H46 | 33.8° | 60.0° |
| H44 | C27 | C28 | H45 | 84.1° | 59.9° |
| H43 | C27 | C28 | H46 | 151.4° | 180.0° |
| H43 | C27 | C28 | H45 | 33.6° | 60.0° |
| H46 | C28 | C29 | H47 | 31.8° | 60.0° |
| H46 | C28 | C29 | H48 | 149.4° | 180.0° |
| H45 | C28 | C29 | H47 | 86.0° | 59.9° |
| H45 | C28 | C29 | H48 | 31.5° | 60.0° |
| H25 | N5 | C16 | H26 | 168.0° | 29.6° |
| H26 | C16 | C17 | H27 | 164.4° | 13.1° |
| H26 | C16 | C17 | H28 | 76.1° | 133.1° |
| H26 | C16 | C20 | H31 | 171.3° | 46.7° |
| H26 | C16 | C20 | H32 | 69.2° | 166.7° |
| H27 | C17 | C18 | H29 | 161.8° | 165.8° |
| H27 | C17 | C18 | H30 | 41.6° | 45.7° |
| H28 | C17 | C18 | H29 | 78.6° | 74.2° |
| H28 | C17 | C18 | H30 | 161.1° | 165.7° |
| H10 | N1 | C15 | H11 | 16.7° | 80.5° |
| H10 | N1 | C15 | H12 | 134.9° | 159.2° |
| H10 | N1 | C15 | C14 | 104.2° | 39.3° |
| H11 | C15 | H12 | C14 | 117.1° | 120.3° |
| H11 | C15 | C14 | C13 | 90.0° | 129.8° |
| H11 | C15 | C14 | H23 | 90.0° | 9.8° |
| H11 | C15 | C14 | H24 | 90.0° | 110.2° |
| H12 | C15 | C14 | C13 | 90.0° | 9.4° |
| H12 | C15 | C14 | H23 | 90.0° | 110.6° |
| H12 | C15 | C14 | H24 | 90.0° | 129.4° |
| H31 | C20 | O6 | H33 | 59.7° | 60.0° |
| H32 | C20 | O6 | H33 | 59.8° | 60.0° |
| H13 | C7 | C8 | H14 | 163.3° | 169.2° |
| H13 | C7 | C8 | H15 | 76.9° | 49.3° |
| H13 | C7 | N2 | H18 | 153.3° | 145.0° |
| H14 | C8 | C9 | H16 | 146.7° | 142.6° |
| H14 | C8 | C9 | H17 | 60.0° | 97.4° |
| H14 | C8 | C9 | C11 | 43.4° | 22.6° |
| H15 | C8 | C9 | H16 | 26.9° | 22.7° |
| H15 | C8 | C9 | H17 | 179.8° | 142.7° |
| H15 | C8 | C9 | C11 | 76.5° | 97.3° |
| H16 | C9 | H17 | C11 | 156.4° | 119.8° |
| H16 | C9 | C11 | N3 | 90.0° | 6.0° |
| H16 | C9 | C11 | O4 | 90.0° | 174.3° |
| H17 | C9 | C11 | N3 | 90.0° | 113.8° |
| H17 | C9 | C11 | O4 | 90.0° | 65.8° |
| H1 | C3 | H2 | H3 | 120.0° | 119.9° |
| H4 | C4 | H5 | H6 | 120.0° | 120.1° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
| C9 | C11 | N3 | O4 | 90.0° | 179.7° |
| C9 | C11 | N3 | N4 | 90.0° | 180.0° |
| C9 | C11 | O4 | C10 | 90.0° | 180.0° |
| C11 | N3 | N4 | C10 | 90.0° | 0.1° |
| N3 | C11 | O4 | C10 | 90.0° | 0.3° |
| N3 | N4 | C10 | O4 | 90.0° | 0.0° |
| N4 | N3 | C11 | O4 | 90.0° | 0.3° |
| N3 | N4 | C10 | C12 | 90.0° | 179.9° |
| N4 | C10 | O4 | C12 | 90.0° | 179.9° |
| N4 | C10 | O4 | C11 | 90.0° | 0.2° |
| N4 | C10 | C12 | C13 | 90.0° | 136.7° |
| N4 | C10 | C12 | H19 | 90.0° | 16.7° |
| N4 | C10 | C12 | H20 | 90.0° | 103.3° |
| O4 | C10 | C12 | C13 | 90.0° | 43.2° |
| O4 | C10 | C12 | H19 | 90.0° | 163.2° |
| O4 | C10 | C12 | H20 | 90.0° | 76.8° |
| C11 | O4 | C10 | C12 | 90.0° | 179.7° |
| C10 | C12 | C13 | H19 | 90.0° | 120.0° |
| C10 | C12 | C13 | H20 | 90.0° | 120.0° |
| C10 | C12 | C13 | C14 | 90.0° | 127.2° |
| C10 | C12 | H19 | H20 | 90.0° | 120.0° |
| C10 | C12 | C13 | H21 | 90.0° | 7.3° |
| C10 | C12 | C13 | H22 | 90.0° | 112.8° |
| C12 | C13 | C14 | H21 | 90.0° | 120.0° |
| C12 | C13 | C14 | H22 | 90.0° | 120.0° |
| C12 | C13 | C14 | C15 | 90.0° | 168.0° |
| C13 | C12 | H19 | H20 | 90.0° | 120.0° |
| C12 | C13 | H21 | H22 | 90.0° | 120.0° |
| C12 | C13 | C14 | H23 | 90.0° | 48.0° |
| C12 | C13 | C14 | H24 | 90.0° | 72.0° |
| C13 | C14 | C15 | H23 | 90.0° | 120.0° |
| C13 | C14 | C15 | H24 | 90.0° | 120.0° |
| C14 | C13 | C12 | H19 | 90.0° | 112.7° |
| C14 | C13 | C12 | H20 | 90.0° | 7.3° |
| C14 | C13 | H21 | H22 | 90.0° | 120.0° |
| C13 | C14 | H23 | H24 | 90.0° | 120.0° |
| C15 | C14 | C13 | H21 | 90.0° | 72.1° |
| C15 | C14 | C13 | H22 | 90.0° | 48.0° |
| C15 | C14 | H23 | H24 | 90.0° | 120.0° |
| H19 | C12 | C13 | H21 | 90.0° | 127.3° |
| H19 | C12 | C13 | H22 | 90.0° | 7.3° |
| H20 | C12 | C13 | H21 | 90.0° | 112.7° |
| H20 | C12 | C13 | H22 | 90.0° | 127.3° |
| H21 | C13 | C14 | H23 | 90.0° | 168.0° |
| H21 | C13 | C14 | H24 | 90.0° | 48.0° |
| H22 | C13 | C14 | H23 | 90.0° | 72.0° |
| H22 | C13 | C14 | H24 | 90.0° | 168.0° |
