PRD_002187
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C20 | doub | 1.21Å | 1.21Å | |
| C20 | N1 | sing | 1.36Å | 1.33Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.48Å | 1.44Å | |
| C21 | O6 | sing | 1.43Å | 1.45Å | |
| C21 | C17 | sing | 1.53Å | 1.56Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.56Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | N5 | sing | 1.48Å | 1.44Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| N5 | C23 | sing | 1.37Å | 1.34Å | |
| C11 | C16 | sing | 1.51Å | 1.50Å | |
| O7 | C23 | doub | 1.21Å | 1.22Å | |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C16 | N3 | doub | 1.30Å | 1.35Å | Aromatic |
| C16 | O4 | sing | 1.34Å | 1.36Å | Aromatic |
| N3 | N2 | sing | 1.29Å | 1.40Å | Aromatic |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | N6 | sing | 1.48Å | 1.44Å | |
| O3 | C6 | doub | 1.21Å | 1.22Å | |
| O4 | C15 | sing | 1.34Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| N2 | C15 | doub | 1.30Å | 1.35Å | Aromatic |
| C6 | N6 | sing | 1.36Å | 1.32Å | |
| C6 | C12 | sing | 1.51Å | 1.50Å | |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C30 | C25 | sing | 1.53Å | 1.52Å | |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C12 | N4 | sing | 1.47Å | 1.44Å | |
| N4 | C1 | sing | 1.35Å | 1.33Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C28 | C27 | sing | 1.53Å | 1.51Å | |
| C1 | O2 | sing | 1.35Å | 1.45Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| O2 | C2 | sing | 1.45Å | 1.42Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.53Å | 1.53Å | |
| N6 | H36 | sing | 0.97Å | 1.00Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | 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 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| N5 | H27 | sing | 0.97Å | 1.00Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| O6 | H35 | sing | 0.97Å | 0.95Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| N4 | H26 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C20 | N1 | 115.7° | 120.5° |
| O5 | C20 | C19 | 122.2° | 120.5° |
| N1 | C20 | C19 | 122.1° | 119.0° |
| C20 | N1 | C7 | 127.5° | 116.5° |
| C20 | N1 | H10 | 116.2° | 121.8° |
| C20 | C19 | C18 | 111.5° | 109.5° |
| C20 | C19 | H31 | 108.9° | 109.5° |
| C20 | C19 | H32 | 108.9° | 109.4° |
| N1 | C7 | C8 | 109.6° | 108.8° |
| C7 | N1 | H10 | 116.3° | 121.8° |
| N1 | C7 | H11 | 109.4° | 109.6° |
| N1 | C7 | H12 | 109.4° | 109.6° |
| O6 | C21 | C17 | 91.0° | 109.5° |
| O6 | C21 | H33 | 113.9° | 109.5° |
| O6 | C21 | H34 | 113.9° | 109.5° |
| C21 | O6 | H35 | 109.5° | 114.0° |
| C21 | C17 | C18 | 112.5° | 109.7° |
| C21 | C17 | N5 | 110.8° | 109.6° |
| C21 | C17 | H28 | 106.6° | 109.7° |
| C17 | C21 | H33 | 113.9° | 109.5° |
| C17 | C21 | H34 | 113.9° | 109.5° |
| C7 | C8 | C9 | 112.2° | 109.5° |
| C8 | C7 | H11 | 109.4° | 109.5° |
| C8 | C7 | H12 | 109.4° | 109.7° |
| C7 | C8 | H13 | 108.8° | 109.5° |
| C7 | C8 | H14 | 108.8° | 109.5° |
| C8 | C9 | C10 | 108.5° | 108.7° |
| C9 | C8 | H13 | 108.8° | 109.5° |
| C9 | C8 | H14 | 108.8° | 109.5° |
| C8 | C9 | H16 | 109.7° | 109.5° |
| C8 | C9 | H15 | 109.7° | 109.4° |
| C19 | C18 | C17 | 117.7° | 109.4° |
| C19 | C18 | H29 | 107.4° | 109.4° |
| C19 | C18 | H30 | 107.4° | 109.5° |
| C18 | C19 | H31 | 109.0° | 109.5° |
| C18 | C19 | H32 | 109.0° | 109.5° |
| C18 | C17 | N5 | 111.6° | 108.6° |
| C18 | C17 | H28 | 106.8° | 109.6° |
| C17 | C18 | H29 | 107.4° | 109.5° |
| C17 | C18 | H30 | 107.4° | 109.5° |
| C17 | N5 | C23 | 124.0° | 115.2° |
| C17 | N5 | H27 | 118.0° | 122.4° |
| N5 | C17 | H28 | 108.1° | 109.6° |
| C9 | C10 | C11 | 109.3° | 108.6° |
| C10 | C9 | H16 | 109.7° | 110.1° |
| C10 | C9 | H15 | 109.7° | 109.6° |
| C9 | C10 | H17 | 109.5° | 109.5° |
| C9 | C10 | H18 | 109.5° | 109.5° |
| C10 | C11 | C16 | 108.3° | 109.4° |
| C11 | C10 | H17 | 109.5° | 109.8° |
| C11 | C10 | H18 | 109.5° | 110.0° |
| C10 | C11 | H19 | 109.8° | 109.5° |
| C10 | C11 | H20 | 109.7° | 109.5° |
| N5 | C23 | O7 | 123.8° | 120.7° |
| N5 | C23 | C22 | 117.2° | 118.5° |
| C23 | N5 | H27 | 118.0° | 122.4° |
| C11 | C16 | N3 | 126.1° | 126.4° |
| C11 | C16 | O4 | 125.2° | 126.2° |
| C16 | C11 | H19 | 109.7° | 109.5° |
| C16 | C11 | H20 | 109.8° | 109.5° |
| O7 | C23 | C22 | 118.9° | 120.7° |
| C23 | C22 | C24 | 110.9° | 109.6° |
| C23 | C22 | N6 | 107.1° | 108.9° |
| C23 | C22 | H37 | 108.4° | 109.6° |
| N3 | C16 | O4 | 108.8° | 107.4° |
| C16 | N3 | N2 | 107.5° | 109.4° |
| C16 | O4 | C15 | 107.6° | 106.4° |
| N3 | N2 | C15 | 107.3° | 109.4° |
| C24 | C22 | N6 | 113.0° | 109.6° |
| C22 | C24 | C25 | 116.6° | 109.5° |
| C24 | C22 | H37 | 108.1° | 109.6° |
| C22 | C24 | H38 | 107.7° | 109.4° |
| C22 | C24 | H39 | 107.7° | 109.5° |
| C22 | N6 | C6 | 121.2° | 116.4° |
| C22 | N6 | H36 | 119.4° | 121.8° |
| N6 | C22 | H37 | 109.2° | 109.6° |
| O3 | C6 | N6 | 123.2° | 120.5° |
| O3 | C6 | C12 | 120.3° | 120.5° |
| O4 | C15 | N2 | 108.9° | 107.4° |
| O4 | C15 | C14 | 125.8° | 126.2° |
| C24 | C25 | C30 | 111.6° | 109.5° |
| C24 | C25 | C26 | 106.6° | 109.5° |
| C25 | C24 | H38 | 107.6° | 109.5° |
| C25 | C24 | H39 | 107.6° | 109.5° |
| C24 | C25 | H40 | 109.2° | 109.5° |
| N2 | C15 | C14 | 125.3° | 126.4° |
| N6 | C6 | C12 | 116.5° | 118.9° |
| C6 | N6 | H36 | 119.4° | 121.8° |
| C6 | C12 | C13 | 109.1° | 109.6° |
| C6 | C12 | N4 | 109.4° | 109.5° |
| C6 | C12 | H21 | 108.6° | 109.4° |
| C15 | C14 | C13 | 105.0° | 109.4° |
| C15 | C14 | H24 | 110.6° | 109.4° |
| C15 | C14 | H25 | 110.6° | 109.5° |
| C12 | C13 | C14 | 112.6° | 109.4° |
| C13 | C12 | N4 | 112.0° | 109.5° |
| C13 | C12 | H21 | 108.4° | 109.4° |
| C12 | C13 | H22 | 108.7° | 109.4° |
| C12 | C13 | H23 | 108.7° | 109.5° |
| C14 | C13 | H22 | 108.7° | 109.4° |
| C14 | C13 | H23 | 108.7° | 109.5° |
| C13 | C14 | H24 | 110.6° | 109.5° |
| C13 | C14 | H25 | 110.6° | 109.5° |
| C25 | C30 | C29 | 111.3° | 109.5° |
| C30 | C25 | C26 | 110.8° | 109.5° |
| C30 | C25 | H40 | 109.3° | 109.5° |
| C25 | C30 | H49 | 109.0° | 109.4° |
| C25 | C30 | H50 | 109.0° | 109.4° |
| C30 | C29 | C28 | 109.3° | 109.5° |
| C30 | C29 | H48 | 109.5° | 109.5° |
| C30 | C29 | H47 | 109.5° | 109.5° |
| C29 | C30 | H49 | 109.0° | 109.5° |
| C29 | C30 | H50 | 109.0° | 109.5° |
| C25 | C26 | C27 | 113.0° | 109.5° |
| C26 | C25 | H40 | 109.3° | 109.4° |
| C25 | C26 | H42 | 108.6° | 109.4° |
| C25 | C26 | H41 | 108.6° | 109.5° |
| C26 | C27 | C28 | 111.6° | 109.4° |
| C27 | C26 | H42 | 108.6° | 109.5° |
| C27 | C26 | H41 | 108.6° | 109.5° |
| C26 | C27 | H44 | 109.0° | 109.5° |
| C26 | C27 | H43 | 109.0° | 109.4° |
| C12 | N4 | C1 | 122.6° | 120.0° |
| N4 | C12 | H21 | 109.3° | 109.5° |
| C12 | N4 | H26 | 118.7° | 120.0° |
| N4 | C1 | O2 | 113.9° | 120.0° |
| N4 | C1 | O1 | 125.1° | 120.0° |
| C1 | N4 | H26 | 118.7° | 120.0° |
| C29 | C28 | C27 | 107.0° | 109.5° |
| C29 | C28 | H46 | 110.1° | 109.4° |
| C29 | C28 | H45 | 110.1° | 109.5° |
| C28 | C29 | H48 | 109.5° | 109.5° |
| C28 | C29 | H47 | 109.5° | 109.5° |
| C28 | C27 | H44 | 109.0° | 109.5° |
| C28 | C27 | H43 | 109.0° | 109.5° |
| C27 | C28 | H46 | 110.1° | 109.5° |
| C27 | C28 | H45 | 110.1° | 109.5° |
| O2 | C1 | O1 | 121.0° | 120.0° |
| C1 | O2 | C2 | 121.7° | 117.0° |
| O2 | C2 | C4 | 108.2° | 109.5° |
| O2 | C2 | C3 | 111.1° | 109.5° |
| O2 | C2 | C5 | 106.1° | 109.5° |
| C4 | C2 | C3 | 108.7° | 109.5° |
| C4 | C2 | C5 | 111.7° | 109.5° |
| C2 | C4 | H4 | 109.5° | 109.5° |
| C2 | C4 | H5 | 109.5° | 109.5° |
| C2 | C4 | H6 | 109.5° | 109.4° |
| C3 | C2 | C5 | 111.0° | 109.5° |
| C2 | C3 | H1 | 109.5° | 109.5° |
| C2 | C3 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.5° |
| C2 | C5 | H7 | 109.5° | 109.5° |
| C2 | C5 | H8 | 109.4° | 109.4° |
| C2 | C5 | H9 | 109.5° | 109.4° |
| H38 | C24 | H39 | 109.5° | 109.5° |
| H42 | C26 | H41 | 109.5° | 109.5° |
| H44 | C27 | H43 | 109.4° | 109.5° |
| H46 | C28 | H45 | 109.5° | 109.5° |
| H48 | C29 | H47 | 109.5° | 109.5° |
| H49 | C30 | H50 | 109.5° | 109.5° |
| H29 | C18 | H30 | 109.5° | 109.5° |
| H31 | C19 | H32 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.6° |
| H13 | C8 | H14 | 109.4° | 109.5° |
| H16 | C9 | H15 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.4° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H33 | C21 | H34 | 109.5° | 109.4° |
| H22 | C13 | H23 | 109.4° | 109.5° |
| H24 | C14 | H25 | 109.5° | 109.5° |
| H1 | C3 | H2 | 109.4° | 109.5° |
| H1 | C3 | H3 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H4 | C4 | H6 | 109.4° | 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° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C20 | N1 | C19 | 179.8° | 179.9° |
| O5 | C20 | N1 | C7 | 178.3° | 0.2° |
| O5 | C20 | C19 | C18 | 1.9° | 56.7° |
| O5 | C20 | C19 | H31 | 122.3° | 63.3° |
| O5 | C20 | C19 | H32 | 118.4° | 176.7° |
| O5 | C20 | N1 | H10 | 1.6° | 179.9° |
| C20 | N1 | C7 | H10 | 180.0° | 179.9° |
| C20 | N1 | C7 | C8 | 179.9° | 167.3° |
| N1 | C20 | C19 | C18 | 177.9° | 123.4° |
| N1 | C20 | C19 | H31 | 57.5° | 116.5° |
| N1 | C20 | C19 | H32 | 61.8° | 3.4° |
| C20 | N1 | C7 | H11 | 60.1° | 47.5° |
| C20 | N1 | C7 | H12 | 59.9° | 72.8° |
| C19 | C20 | N1 | C7 | 1.5° | 180.0° |
| C20 | C19 | C18 | H31 | 120.3° | 120.0° |
| C20 | C19 | C18 | H32 | 120.3° | 120.0° |
| C20 | C19 | C18 | C17 | 174.9° | 158.4° |
| C20 | C19 | C18 | H29 | 53.7° | 38.4° |
| C20 | C19 | C18 | H30 | 63.9° | 81.6° |
| C20 | C19 | H31 | H32 | 119.0° | 120.0° |
| C19 | C20 | N1 | H10 | 178.6° | 0.1° |
| N1 | C7 | C8 | H11 | 120.0° | 119.8° |
| N1 | C7 | C8 | H12 | 120.0° | 119.9° |
| N1 | C7 | C8 | C9 | 124.4° | 109.2° |
| N1 | C7 | H11 | H12 | 120.0° | 120.3° |
| N1 | C7 | C8 | H13 | 4.0° | 130.8° |
| N1 | C7 | C8 | H14 | 115.2° | 10.8° |
| O6 | C21 | C17 | H33 | 116.7° | 120.0° |
| O6 | C21 | C17 | H34 | 116.8° | 120.0° |
| O6 | C21 | C17 | C18 | 176.6° | 175.7° |
| O6 | C21 | C17 | N5 | 50.8° | 65.0° |
| O6 | C21 | C17 | H28 | 66.6° | 55.3° |
| O6 | C21 | H33 | H34 | 128.7° | 120.0° |
| C21 | C17 | C18 | C19 | 138.0° | 93.8° |
| C21 | C17 | C18 | N5 | 125.4° | 119.9° |
| C21 | C17 | C18 | H28 | 116.7° | 120.5° |
| C21 | C17 | N5 | H28 | 116.5° | 120.4° |
| C21 | C17 | N5 | C23 | 130.9° | 132.9° |
| C21 | C17 | N5 | H27 | 49.1° | 47.0° |
| C21 | C17 | C18 | H29 | 16.9° | 146.3° |
| C21 | C17 | C18 | H30 | 100.8° | 26.3° |
| C17 | C21 | H33 | H34 | 128.8° | 120.0° |
| C17 | C21 | O6 | H35 | 180.0° | 180.0° |
| C7 | C8 | C9 | H13 | 120.5° | 120.0° |
| C7 | C8 | C9 | H14 | 120.4° | 120.0° |
| C7 | C8 | C9 | C10 | 91.8° | 130.0° |
| C8 | C7 | N1 | H10 | 0.1° | 12.6° |
| C8 | C7 | H11 | H12 | 120.0° | 120.4° |
| C7 | C8 | H13 | H14 | 118.7° | 120.0° |
| C7 | C8 | C9 | H16 | 28.1° | 109.6° |
| C7 | C8 | C9 | H15 | 148.4° | 10.3° |
| C8 | C9 | C10 | H16 | 119.9° | 119.9° |
| C8 | C9 | C10 | H15 | 119.8° | 119.6° |
| C8 | C9 | C10 | C11 | 169.8° | 154.3° |
| C9 | C8 | C7 | H11 | 115.6° | 10.6° |
| C9 | C8 | C7 | H12 | 4.4° | 130.9° |
| C9 | C8 | H13 | H14 | 118.7° | 120.0° |
| C8 | C9 | H16 | H15 | 120.4° | 120.0° |
| C8 | C9 | C10 | H17 | 70.3° | 34.4° |
| C8 | C9 | C10 | H18 | 49.8° | 85.6° |
| C19 | C18 | C17 | H29 | 121.2° | 119.9° |
| C19 | C18 | C17 | H30 | 121.2° | 120.0° |
| C19 | C18 | C17 | N5 | 96.6° | 146.4° |
| C19 | C18 | C17 | H28 | 21.3° | 26.7° |
| C19 | C18 | H29 | H30 | 116.3° | 120.0° |
| C18 | C19 | H31 | H32 | 119.1° | 120.0° |
| C18 | C17 | N5 | H28 | 117.2° | 119.7° |
| C18 | C17 | N5 | C23 | 102.8° | 107.2° |
| C18 | C17 | N5 | H27 | 77.2° | 72.9° |
| C17 | C18 | H29 | H30 | 116.3° | 120.0° |
| C17 | C18 | C19 | H31 | 64.8° | 81.6° |
| C17 | C18 | C19 | H32 | 54.6° | 38.4° |
| C18 | C17 | C21 | H33 | 59.9° | 55.8° |
| C18 | C17 | C21 | H34 | 66.6° | 64.2° |
| C17 | N5 | C23 | H27 | 180.0° | 180.0° |
| C17 | N5 | C23 | O7 | 1.7° | 1.5° |
| C17 | N5 | C23 | C22 | 177.0° | 178.4° |
| N5 | C17 | C18 | H29 | 142.2° | 26.4° |
| N5 | C17 | C18 | H30 | 24.6° | 93.6° |
| N5 | C17 | C21 | H33 | 65.9° | 175.0° |
| N5 | C17 | C21 | H34 | 167.6° | 55.0° |
| C9 | C10 | C11 | H17 | 120.0° | 119.7° |
| C9 | C10 | C11 | H18 | 120.0° | 119.9° |
| C9 | C10 | C11 | C16 | 89.9° | 140.5° |
| C10 | C9 | C8 | H13 | 147.7° | 110.0° |
| C10 | C9 | C8 | H14 | 28.6° | 10.0° |
| C10 | C9 | H16 | H15 | 120.4° | 120.6° |
| C9 | C10 | H17 | H18 | 120.1° | 120.0° |
| C9 | C10 | C11 | H19 | 29.9° | 20.5° |
| C9 | C10 | C11 | H20 | 150.3° | 99.6° |
| C10 | C11 | C16 | H19 | 119.8° | 120.0° |
| C10 | C11 | C16 | H20 | 119.8° | 119.9° |
| C10 | C11 | C16 | N3 | 82.0° | 163.8° |
| C10 | C11 | C16 | O4 | 97.4° | 16.3° |
| C11 | C10 | C9 | H16 | 49.9° | 34.3° |
| C11 | C10 | C9 | H15 | 70.4° | 86.2° |
| C11 | C10 | H17 | H18 | 120.1° | 120.8° |
| C10 | C11 | H19 | H20 | 120.5° | 120.0° |
| N5 | C23 | O7 | C22 | 178.7° | 179.9° |
| N5 | C23 | C22 | C24 | 95.5° | 74.8° |
| N5 | C23 | C22 | N6 | 140.7° | 165.3° |
| N5 | C23 | C22 | H37 | 23.0° | 45.5° |
| C23 | N5 | C17 | H28 | 14.4° | 12.5° |
| C11 | C16 | N3 | O4 | 179.5° | 179.9° |
| C11 | C16 | N3 | N2 | 179.5° | 179.9° |
| C11 | C16 | O4 | C15 | 179.8° | 179.9° |
| C16 | C11 | C10 | H17 | 150.2° | 99.8° |
| C16 | C11 | C10 | H18 | 30.1° | 20.6° |
| C16 | C11 | H19 | H20 | 120.6° | 120.0° |
| O7 | C23 | C22 | C24 | 85.7° | 105.1° |
| O7 | C23 | C22 | N6 | 38.1° | 14.7° |
| O7 | C23 | C22 | H37 | 155.8° | 134.6° |
| O7 | C23 | N5 | H27 | 178.3° | 178.5° |
| C23 | C22 | C24 | N6 | 120.3° | 119.5° |
| C23 | C22 | C24 | H37 | 118.6° | 120.3° |
| C23 | C22 | N6 | H37 | 117.2° | 119.9° |
| C23 | C22 | C24 | C25 | 165.9° | 175.5° |
| C23 | C22 | N6 | C6 | 71.4° | 96.2° |
| C23 | C22 | N6 | H36 | 108.6° | 83.8° |
| C23 | C22 | C24 | H38 | 73.1° | 64.4° |
| C23 | C22 | C24 | H39 | 44.9° | 55.5° |
| C22 | C23 | N5 | H27 | 3.0° | 1.5° |
| N3 | C16 | O4 | C15 | 0.3° | 0.0° |
| C16 | N3 | N2 | C15 | 0.2° | 0.0° |
| N3 | C16 | C11 | H19 | 158.2° | 76.2° |
| N3 | C16 | C11 | H20 | 37.8° | 43.9° |
| O4 | C16 | N3 | N2 | 0.1° | 0.0° |
| C16 | O4 | C15 | N2 | 0.5° | 0.0° |
| C16 | O4 | C15 | C14 | 179.2° | 180.0° |
| O4 | C16 | C11 | H19 | 22.5° | 103.7° |
| O4 | C16 | C11 | H20 | 142.8° | 136.2° |
| N3 | N2 | C15 | O4 | 0.4° | 0.0° |
| N3 | N2 | C15 | C14 | 179.2° | 180.0° |
| C24 | C22 | N6 | H37 | 120.4° | 120.2° |
| C22 | C24 | C25 | H38 | 121.0° | 120.0° |
| C22 | C24 | C25 | H39 | 121.1° | 120.0° |
| C24 | C22 | N6 | C6 | 166.2° | 143.9° |
| C22 | C24 | C25 | C30 | 51.5° | 65.0° |
| C22 | C24 | C25 | C26 | 172.6° | 175.0° |
| C24 | C22 | N6 | H36 | 13.8° | 36.1° |
| C22 | C24 | H38 | H39 | 116.8° | 120.0° |
| C22 | C24 | C25 | H40 | 69.5° | 55.0° |
| C22 | N6 | C6 | O3 | 1.5° | 7.0° |
| N6 | C22 | C24 | C25 | 73.8° | 65.0° |
| C22 | N6 | C6 | H36 | 180.0° | 180.0° |
| C22 | N6 | C6 | C12 | 177.4° | 173.2° |
| N6 | C22 | C24 | H38 | 47.2° | 55.1° |
| N6 | C22 | C24 | H39 | 165.2° | 175.0° |
| O3 | C6 | N6 | C12 | 178.9° | 179.8° |
| O3 | C6 | C12 | C13 | 78.9° | 61.8° |
| O3 | C6 | C12 | N4 | 44.0° | 58.3° |
| O3 | C6 | N6 | H36 | 178.5° | 173.0° |
| O3 | C6 | C12 | H21 | 163.1° | 178.3° |
| O4 | C15 | N2 | C14 | 178.8° | 180.0° |
| O4 | C15 | C14 | C13 | 95.2° | 18.6° |
| O4 | C15 | C14 | H24 | 24.1° | 138.6° |
| O4 | C15 | C14 | H25 | 145.6° | 101.4° |
| C24 | C25 | C30 | C26 | 118.6° | 120.0° |
| C24 | C25 | C30 | H40 | 120.9° | 120.1° |
| C24 | C25 | C30 | C29 | 171.0° | 180.0° |
| C24 | C25 | C26 | H40 | 117.9° | 120.0° |
| C24 | C25 | C26 | C27 | 170.0° | 180.0° |
| C25 | C24 | C22 | H37 | 47.3° | 55.2° |
| C25 | C24 | H38 | H39 | 116.7° | 120.0° |
| C24 | C25 | C26 | H42 | 69.5° | 60.0° |
| C24 | C25 | C26 | H41 | 49.4° | 60.0° |
| C24 | C25 | C30 | H49 | 50.8° | 60.0° |
| C24 | C25 | C30 | H50 | 68.7° | 60.0° |
| N2 | C15 | C14 | C13 | 83.4° | 161.3° |
| N2 | C15 | C14 | H24 | 157.3° | 41.3° |
| N2 | C15 | C14 | H25 | 35.9° | 78.7° |
| N6 | C6 | C12 | C13 | 100.0° | 118.0° |
| N6 | C6 | C12 | N4 | 137.1° | 122.0° |
| C6 | N6 | C22 | H37 | 45.8° | 23.7° |
| N6 | C6 | C12 | H21 | 17.9° | 2.0° |
| C6 | C12 | C13 | N4 | 121.3° | 120.0° |
| C6 | C12 | C13 | H21 | 118.1° | 120.0° |
| C6 | C12 | C13 | C14 | 170.3° | 125.9° |
| C6 | C12 | N4 | H21 | 118.7° | 119.9° |
| C6 | C12 | N4 | C1 | 125.1° | 142.0° |
| C12 | C6 | N6 | H36 | 2.6° | 6.8° |
| C6 | C12 | C13 | H22 | 49.9° | 6.0° |
| C6 | C12 | C13 | H23 | 69.2° | 114.1° |
| C6 | C12 | N4 | H26 | 54.9° | 38.1° |
| C15 | C14 | C13 | C12 | 170.2° | 153.6° |
| C15 | C14 | C13 | H24 | 119.3° | 119.9° |
| C15 | C14 | C13 | H25 | 119.3° | 120.0° |
| C15 | C14 | C13 | H22 | 49.8° | 33.6° |
| C15 | C14 | C13 | H23 | 69.3° | 86.4° |
| C15 | C14 | H24 | H25 | 122.1° | 120.0° |
| C12 | C13 | C14 | H22 | 120.5° | 119.9° |
| C12 | C13 | C14 | H23 | 120.5° | 120.0° |
| C13 | C12 | N4 | H21 | 120.1° | 119.9° |
| C13 | C12 | N4 | C1 | 113.7° | 97.9° |
| C12 | C13 | H22 | H23 | 118.5° | 120.1° |
| C12 | C13 | C14 | H24 | 50.9° | 86.5° |
| C12 | C13 | C14 | H25 | 70.5° | 33.6° |
| C13 | C12 | N4 | H26 | 66.2° | 82.0° |
| C14 | C13 | C12 | N4 | 49.1° | 5.9° |
| C14 | C13 | C12 | H21 | 71.6° | 114.1° |
| C14 | C13 | H22 | H23 | 118.6° | 120.0° |
| C13 | C14 | H24 | H25 | 122.1° | 120.1° |
| C25 | C30 | C29 | H49 | 120.3° | 120.0° |
| C25 | C30 | C29 | H50 | 120.3° | 120.0° |
| C30 | C25 | C26 | H40 | 120.5° | 120.0° |
| C30 | C25 | C26 | C27 | 48.3° | 60.0° |
| C25 | C30 | C29 | C28 | 61.9° | 60.0° |
| C30 | C25 | C24 | H38 | 172.5° | 175.0° |
| C30 | C25 | C24 | H39 | 69.6° | 55.0° |
| C30 | C25 | C26 | H42 | 168.8° | 60.0° |
| C30 | C25 | C26 | H41 | 72.2° | 180.0° |
| C25 | C30 | C29 | H48 | 178.2° | 180.0° |
| C25 | C30 | C29 | H47 | 58.1° | 60.0° |
| C25 | C30 | H49 | H50 | 119.2° | 119.9° |
| C29 | C30 | C25 | C26 | 52.4° | 60.0° |
| C30 | C29 | C28 | H48 | 120.0° | 120.0° |
| C30 | C29 | C28 | H47 | 120.0° | 120.0° |
| C30 | C29 | C28 | C27 | 64.5° | 60.0° |
| C29 | C30 | C25 | H40 | 68.0° | 60.0° |
| C30 | C29 | C28 | H46 | 55.1° | 60.0° |
| C30 | C29 | C28 | H45 | 175.9° | 180.0° |
| C30 | C29 | H48 | H47 | 120.1° | 120.0° |
| C29 | C30 | H49 | H50 | 119.2° | 120.1° |
| C25 | C26 | C27 | H42 | 120.5° | 120.0° |
| C25 | C26 | C27 | H41 | 120.5° | 120.0° |
| C25 | C26 | C27 | C28 | 53.8° | 60.0° |
| C26 | C25 | C24 | H38 | 66.4° | 55.0° |
| C26 | C25 | C24 | H39 | 51.5° | 65.0° |
| C25 | C26 | H42 | H41 | 118.4° | 120.0° |
| C25 | C26 | C27 | H44 | 66.6° | 180.0° |
| C25 | C26 | C27 | H43 | 174.1° | 60.0° |
| C26 | C25 | C30 | H49 | 67.8° | 60.0° |
| C26 | C25 | C30 | H50 | 172.7° | 180.0° |
| C26 | C27 | C28 | C29 | 60.6° | 60.0° |
| C26 | C27 | C28 | H44 | 120.3° | 120.0° |
| C26 | C27 | C28 | H43 | 120.3° | 119.9° |
| C27 | C26 | C25 | H40 | 72.1° | 60.0° |
| C27 | C26 | H42 | H41 | 118.4° | 120.0° |
| C26 | C27 | H44 | H43 | 119.0° | 120.0° |
| C26 | C27 | C28 | H46 | 59.0° | 60.0° |
| C26 | C27 | C28 | H45 | 179.8° | 180.0° |
| C12 | N4 | C1 | H26 | 180.0° | 179.9° |
| C12 | N4 | C1 | O2 | 176.1° | 180.0° |
| C12 | N4 | C1 | O1 | 2.8° | 0.4° |
| N4 | C12 | C13 | H22 | 71.4° | 114.1° |
| N4 | C12 | C13 | H23 | 169.6° | 125.9° |
| N4 | C1 | O2 | O1 | 179.0° | 179.7° |
| N4 | C1 | O2 | C2 | 152.3° | 179.7° |
| C1 | N4 | C12 | H21 | 6.4° | 22.0° |
| C29 | C28 | C27 | H46 | 119.6° | 120.0° |
| C29 | C28 | C27 | H45 | 119.6° | 120.0° |
| C29 | C28 | C27 | H44 | 59.7° | 180.0° |
| C29 | C28 | C27 | H43 | 179.1° | 59.9° |
| C29 | C28 | H46 | H45 | 121.2° | 120.0° |
| C28 | C29 | H48 | H47 | 120.1° | 120.0° |
| C28 | C29 | C30 | H49 | 58.4° | 60.0° |
| C28 | C29 | C30 | H50 | 177.9° | 180.0° |
| C28 | C27 | C26 | H42 | 174.3° | 60.0° |
| C28 | C27 | C26 | H41 | 66.8° | 180.0° |
| C28 | C27 | H44 | H43 | 119.0° | 120.0° |
| C27 | C28 | H46 | H45 | 121.2° | 120.0° |
| C27 | C28 | C29 | H48 | 175.5° | 180.0° |
| C27 | C28 | C29 | H47 | 55.5° | 60.0° |
| C1 | O2 | C2 | C4 | 154.0° | 180.0° |
| C1 | O2 | C2 | C3 | 34.8° | 60.0° |
| C1 | O2 | C2 | C5 | 86.0° | 60.0° |
| O2 | C1 | N4 | H26 | 3.9° | 0.1° |
| O1 | C1 | O2 | C2 | 28.7° | 0.1° |
| O1 | C1 | N4 | H26 | 177.2° | 179.7° |
| O2 | C2 | C4 | C3 | 120.8° | 120.0° |
| O2 | C2 | C4 | C5 | 116.4° | 120.0° |
| O2 | C2 | C3 | C5 | 117.8° | 120.0° |
| O2 | C2 | C3 | H1 | 180.0° | 60.0° |
| O2 | C2 | C3 | H2 | 60.0° | 180.0° |
| O2 | C2 | C3 | H3 | 60.0° | 60.0° |
| 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° |
| C4 | C2 | C3 | C5 | 123.3° | 120.0° |
| C4 | C2 | C3 | H1 | 61.0° | 60.0° |
| C4 | C2 | C3 | H2 | 59.0° | 60.0° |
| C4 | C2 | C3 | H3 | 179.0° | 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 | 62.3° | 180.0° |
| C4 | C2 | C5 | H8 | 177.6° | 60.0° |
| C4 | C2 | C5 | H9 | 57.6° | 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 | 59.2° | 180.0° |
| C3 | C2 | C4 | H5 | 179.2° | 60.0° |
| C3 | C2 | C4 | H6 | 60.8° | 60.0° |
| C3 | C2 | C5 | H7 | 59.2° | 60.0° |
| C3 | C2 | C5 | H8 | 60.8° | 60.0° |
| C3 | C2 | C5 | H9 | 179.2° | 180.0° |
| C5 | C2 | C3 | H1 | 62.2° | 180.0° |
| C5 | C2 | C3 | H2 | 177.8° | 60.0° |
| C5 | C2 | C3 | H3 | 57.8° | 60.0° |
| C5 | C2 | C4 | H4 | 63.7° | 60.0° |
| C5 | C2 | C4 | H5 | 56.3° | 60.0° |
| C5 | C2 | C4 | H6 | 176.4° | 180.0° |
| C2 | C5 | H7 | H8 | 120.0° | 120.0° |
| C2 | C5 | H7 | H9 | 120.0° | 120.0° |
| C2 | C5 | H8 | H9 | 120.0° | 120.0° |
| H36 | N6 | C22 | H37 | 134.2° | 156.3° |
| H37 | C22 | C24 | H38 | 168.3° | 175.3° |
| H37 | C22 | C24 | H39 | 73.8° | 64.8° |
| H38 | C24 | C25 | H40 | 51.6° | 64.9° |
| H39 | C24 | C25 | H40 | 169.5° | 175.0° |
| H40 | C25 | C26 | H42 | 48.3° | 180.0° |
| H40 | C25 | C26 | H41 | 167.3° | 60.0° |
| H40 | C25 | C30 | H49 | 171.7° | 180.0° |
| H40 | C25 | C30 | H50 | 52.2° | 60.0° |
| H42 | C26 | C27 | H44 | 53.9° | 60.0° |
| H42 | C26 | C27 | H43 | 65.4° | 179.9° |
| H41 | C26 | C27 | H44 | 172.9° | 60.0° |
| H41 | C26 | C27 | H43 | 53.6° | 60.1° |
| H44 | C27 | C28 | H46 | 179.3° | 60.0° |
| H44 | C27 | C28 | H45 | 59.9° | 60.0° |
| H43 | C27 | C28 | H46 | 61.3° | 179.9° |
| H43 | C27 | C28 | H45 | 59.5° | 60.0° |
| H46 | C28 | C29 | H48 | 64.9° | 60.0° |
| H46 | C28 | C29 | H47 | 175.1° | 180.0° |
| H45 | C28 | C29 | H48 | 56.0° | 60.0° |
| H45 | C28 | C29 | H47 | 64.1° | 60.0° |
| H48 | C29 | C30 | H49 | 61.6° | 60.1° |
| H48 | C29 | C30 | H50 | 57.9° | 60.0° |
| H47 | C29 | C30 | H49 | 178.3° | 180.0° |
| H47 | C29 | C30 | H50 | 62.2° | 60.0° |
| H27 | N5 | C17 | H28 | 165.6° | 167.4° |
| H28 | C17 | C18 | H29 | 99.8° | 93.2° |
| H28 | C17 | C18 | H30 | 142.5° | 146.8° |
| H28 | C17 | C21 | H33 | 176.6° | 64.7° |
| H28 | C17 | C21 | H34 | 50.1° | 175.3° |
| H29 | C18 | C19 | H31 | 174.0° | 158.4° |
| H29 | C18 | C19 | H32 | 66.6° | 81.5° |
| H30 | C18 | C19 | H31 | 56.4° | 38.4° |
| H30 | C18 | C19 | H32 | 175.8° | 158.5° |
| H10 | N1 | C7 | H11 | 120.0° | 132.4° |
| H10 | N1 | C7 | H12 | 120.1° | 107.3° |
| H11 | C7 | C8 | H13 | 124.0° | 109.4° |
| H11 | C7 | C8 | H14 | 4.9° | 130.6° |
| H12 | C7 | C8 | H13 | 116.0° | 10.9° |
| H12 | C7 | C8 | H14 | 124.8° | 109.1° |
| H13 | C8 | C9 | H16 | 92.4° | 10.4° |
| H13 | C8 | C9 | H15 | 27.9° | 130.3° |
| H14 | C8 | C9 | H16 | 148.5° | 130.4° |
| H14 | C8 | C9 | H15 | 91.2° | 109.7° |
| H16 | C9 | C10 | H17 | 169.9° | 85.6° |
| H16 | C9 | C10 | H18 | 70.1° | 154.5° |
| H15 | C9 | C10 | H17 | 49.6° | 154.0° |
| H15 | C9 | C10 | H18 | 169.6° | 34.0° |
| H17 | C10 | C11 | H19 | 90.0° | 140.1° |
| H17 | C10 | C11 | H20 | 30.3° | 20.1° |
| H18 | C10 | C11 | H19 | 149.9° | 99.4° |
| H18 | C10 | C11 | H20 | 89.7° | 140.6° |
| H33 | C21 | O6 | H35 | 63.2° | 60.0° |
| H34 | C21 | O6 | H35 | 63.2° | 59.9° |
| H21 | C12 | C13 | H22 | 167.9° | 125.9° |
| H21 | C12 | C13 | H23 | 48.9° | 5.9° |
| H21 | C12 | N4 | H26 | 173.6° | 158.1° |
| H22 | C13 | C14 | H24 | 69.5° | 153.6° |
| H22 | C13 | C14 | H25 | 169.0° | 86.4° |
| H23 | C13 | C14 | H24 | 171.4° | 33.5° |
| H23 | C13 | C14 | H25 | 50.0° | 153.6° |
| H1 | C3 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
