XA8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C16 | sing | 1.40Å | 1.33Å | |
| F3 | C16 | sing | 1.40Å | 1.31Å | |
| C16 | F1 | sing | 1.40Å | 1.33Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C11 | sing | 1.53Å | 1.54Å | |
| C15 | O2 | doub | 1.21Å | 1.21Å | |
| C15 | N2 | sing | 1.35Å | 1.32Å | |
| C13 | C11 | sing | 1.53Å | 1.54Å | |
| N2 | C10 | sing | 1.46Å | 1.45Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.51Å | |
| C26 | C25 | sing | 1.53Å | 1.44Å | |
| C27 | C28 | sing | 1.50Å | 1.51Å | |
| O3 | C9 | doub | 1.21Å | 1.21Å | |
| C9 | N1 | sing | 1.35Å | 1.33Å | |
| C25 | C24 | sing | 1.53Å | 1.50Å | |
| N1 | C8 | sing | 1.48Å | 1.48Å | |
| N1 | C2 | sing | 1.48Å | 1.45Å | |
| C8 | C4 | sing | 1.54Å | 1.51Å | |
| C28 | O6 | doub | 1.21Å | 1.23Å | |
| C28 | N5 | sing | 1.33Å | 1.34Å | |
| C7 | C5 | sing | 1.53Å | 1.51Å | |
| C24 | N5 | sing | 1.46Å | 1.49Å | |
| N5 | C23 | sing | 1.46Å | 1.47Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.54Å | 1.52Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.54Å | 1.50Å | |
| C1 | N3 | sing | 1.35Å | 1.33Å | |
| C5 | C3 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| N3 | C17 | sing | 1.46Å | 1.46Å | |
| C23 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | O4 | sing | 1.43Å | 1.43Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| O5 | C19 | doub | 1.21Å | 1.21Å | |
| C19 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | C20 | sing | 1.48Å | 1.47Å | |
| N4 | C22 | sing | 1.48Å | 1.46Å | |
| C20 | C21 | sing | 1.54Å | 1.54Å | |
| C22 | C21 | sing | 1.54Å | 1.54Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H26 | sing | 1.09Å | 1.10Å | |
| N2 | H27 | sing | 0.97Å | 1.00Å | |
| C3 | H28 | sing | 1.09Å | 1.10Å | |
| O4 | H29 | sing | 0.97Å | 0.95Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.09Å | 1.10Å | |
| C12 | H32 | sing | 1.09Å | 1.10Å | |
| C14 | H33 | sing | 1.09Å | 1.10Å | |
| C14 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C16 | F3 | 104.9° | 109.5° |
| F2 | C16 | F1 | 117.5° | 109.4° |
| F2 | C16 | C15 | 108.3° | 109.5° |
| F3 | C16 | F1 | 100.8° | 109.4° |
| F3 | C16 | C15 | 111.3° | 109.5° |
| F1 | C16 | C15 | 113.5° | 109.5° |
| C16 | C15 | O2 | 118.8° | 120.0° |
| C16 | C15 | N2 | 114.2° | 120.0° |
| C14 | C11 | C13 | 109.3° | 109.5° |
| C14 | C11 | C10 | 107.4° | 109.5° |
| C14 | C11 | C12 | 109.6° | 109.5° |
| C11 | C14 | H33 | 109.5° | 109.5° |
| C11 | C14 | H34 | 109.5° | 109.5° |
| C11 | C14 | H35 | 109.5° | 109.5° |
| O2 | C15 | N2 | 127.0° | 120.0° |
| C15 | N2 | C10 | 122.5° | 120.0° |
| C15 | N2 | H27 | 118.8° | 120.0° |
| C13 | C11 | C10 | 113.7° | 109.5° |
| C13 | C11 | C12 | 109.5° | 109.4° |
| C11 | C13 | H12 | 109.5° | 109.5° |
| C11 | C13 | H13 | 109.5° | 109.5° |
| C11 | C13 | H14 | 109.5° | 109.5° |
| N2 | C10 | C11 | 113.5° | 109.5° |
| N2 | C10 | C9 | 106.1° | 109.5° |
| N2 | C10 | H11 | 108.3° | 109.5° |
| C10 | N2 | H27 | 118.7° | 120.0° |
| C10 | C11 | C12 | 107.3° | 109.4° |
| C11 | C10 | C9 | 114.0° | 109.5° |
| C11 | C10 | H11 | 107.1° | 109.5° |
| C11 | C12 | H30 | 109.5° | 109.5° |
| C11 | C12 | H31 | 109.4° | 109.4° |
| C11 | C12 | H32 | 109.5° | 109.5° |
| C10 | C9 | O3 | 121.6° | 120.0° |
| C10 | C9 | N1 | 116.7° | 120.0° |
| C9 | C10 | H11 | 107.4° | 109.4° |
| C27 | C26 | C25 | 111.9° | 108.4° |
| C26 | C27 | C28 | 117.9° | 109.9° |
| C27 | C26 | H24 | 108.9° | 109.7° |
| C27 | C26 | H25 | 108.9° | 109.7° |
| C26 | C27 | H41 | 107.3° | 109.4° |
| C26 | C27 | H42 | 107.3° | 109.4° |
| C26 | C25 | C24 | 110.6° | 108.7° |
| C25 | C26 | H24 | 108.8° | 109.7° |
| C25 | C26 | H25 | 108.9° | 109.7° |
| C26 | C25 | H39 | 109.2° | 109.6° |
| C26 | C25 | H40 | 109.2° | 109.6° |
| C27 | C28 | O6 | 121.4° | 118.2° |
| C27 | C28 | N5 | 117.8° | 123.5° |
| C28 | C27 | H41 | 107.3° | 109.4° |
| C28 | C27 | H42 | 107.3° | 109.4° |
| O3 | C9 | N1 | 121.5° | 120.0° |
| C9 | N1 | C8 | 125.9° | 127.8° |
| C9 | N1 | C2 | 119.8° | 127.8° |
| C25 | C24 | N5 | 109.6° | 110.5° |
| C25 | C24 | H22 | 109.4° | 109.3° |
| C25 | C24 | H23 | 109.4° | 109.1° |
| C24 | C25 | H39 | 109.2° | 109.6° |
| C24 | C25 | H40 | 109.2° | 109.6° |
| C8 | N1 | C2 | 114.2° | 104.3° |
| N1 | C8 | C4 | 104.1° | 104.6° |
| N1 | C8 | H9 | 110.8° | 110.4° |
| N1 | C8 | H10 | 110.8° | 110.4° |
| N1 | C2 | C1 | 112.0° | 110.4° |
| N1 | C2 | C3 | 103.8° | 104.6° |
| N1 | C2 | H26 | 110.7° | 110.5° |
| C8 | C4 | C5 | 117.1° | 118.1° |
| C8 | C4 | C3 | 108.4° | 105.0° |
| C8 | C4 | H2 | 118.9° | 118.2° |
| C4 | C8 | H9 | 110.8° | 110.5° |
| C4 | C8 | H10 | 110.8° | 110.4° |
| O6 | C28 | N5 | 120.8° | 118.2° |
| C28 | N5 | C24 | 122.8° | 124.1° |
| C28 | N5 | C23 | 119.9° | 118.0° |
| C7 | C5 | C4 | 115.1° | 117.5° |
| C7 | C5 | C3 | 122.7° | 117.5° |
| C7 | C5 | C6 | 113.0° | 115.5° |
| C5 | C7 | H6 | 109.5° | 109.4° |
| C5 | C7 | H7 | 109.4° | 109.5° |
| C5 | C7 | H8 | 109.5° | 109.5° |
| C24 | N5 | C23 | 117.3° | 117.9° |
| N5 | C24 | H22 | 109.4° | 109.3° |
| N5 | C24 | H23 | 109.4° | 109.3° |
| N5 | C23 | C17 | 112.4° | 109.5° |
| N5 | C23 | H37 | 108.7° | 109.5° |
| N5 | C23 | H38 | 108.8° | 109.4° |
| C1 | C2 | C3 | 110.9° | 110.4° |
| C2 | C1 | O1 | 122.8° | 120.0° |
| C2 | C1 | N3 | 116.2° | 120.0° |
| C1 | C2 | H26 | 109.7° | 110.4° |
| C2 | C3 | C4 | 108.4° | 104.9° |
| C2 | C3 | C5 | 120.1° | 118.1° |
| C3 | C2 | H26 | 109.7° | 110.5° |
| C2 | C3 | H28 | 117.8° | 118.2° |
| O1 | C1 | N3 | 121.0° | 120.0° |
| C5 | C4 | C3 | 60.2° | 59.7° |
| C4 | C5 | C3 | 59.7° | 60.5° |
| C4 | C5 | C6 | 119.9° | 117.4° |
| C5 | C4 | H2 | 118.9° | 119.5° |
| C4 | C3 | C5 | 60.1° | 59.7° |
| C3 | C4 | H2 | 119.0° | 121.8° |
| C4 | C3 | H28 | 118.2° | 121.8° |
| C1 | N3 | C17 | 121.9° | 120.0° |
| C1 | N3 | H1 | 119.0° | 120.0° |
| C3 | C5 | C6 | 116.5° | 117.4° |
| C5 | C3 | H28 | 118.1° | 119.6° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.4° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| N3 | C17 | C23 | 111.1° | 109.5° |
| N3 | C17 | C18 | 105.8° | 109.5° |
| C17 | N3 | H1 | 119.1° | 120.0° |
| N3 | C17 | H15 | 108.6° | 109.5° |
| C23 | C17 | C18 | 116.0° | 109.5° |
| C23 | C17 | H15 | 107.6° | 109.4° |
| C17 | C23 | H37 | 108.7° | 109.5° |
| C17 | C23 | H38 | 108.7° | 109.5° |
| C17 | C18 | O4 | 109.6° | 109.4° |
| C17 | C18 | C19 | 110.0° | 109.5° |
| C18 | C17 | H15 | 107.5° | 109.4° |
| C17 | C18 | H36 | 109.5° | 109.5° |
| O4 | C18 | C19 | 107.1° | 109.5° |
| C18 | O4 | H29 | 109.5° | 114.0° |
| O4 | C18 | H36 | 111.0° | 109.5° |
| C18 | C19 | O5 | 119.5° | 120.0° |
| C18 | C19 | N4 | 119.0° | 120.0° |
| C19 | C18 | H36 | 109.7° | 109.5° |
| O5 | C19 | N4 | 121.5° | 120.0° |
| C19 | N4 | C20 | 134.7° | 134.5° |
| C19 | N4 | C22 | 130.5° | 134.5° |
| C20 | N4 | C22 | 94.7° | 91.0° |
| N4 | C20 | C21 | 88.0° | 86.1° |
| N4 | C20 | H16 | 114.5° | 113.8° |
| N4 | C20 | H17 | 114.6° | 113.9° |
| N4 | C22 | C21 | 87.9° | 86.1° |
| N4 | C22 | H20 | 114.6° | 113.7° |
| N4 | C22 | H21 | 114.6° | 113.9° |
| C20 | C21 | C22 | 89.0° | 86.3° |
| C21 | C20 | H16 | 114.6° | 113.8° |
| C21 | C20 | H17 | 114.5° | 113.8° |
| C20 | C21 | H18 | 114.3° | 113.8° |
| C20 | C21 | H19 | 114.3° | 113.7° |
| C22 | C21 | H18 | 114.3° | 113.8° |
| C22 | C21 | H19 | 114.3° | 113.8° |
| C21 | C22 | H20 | 114.6° | 113.7° |
| C21 | C22 | H21 | 114.5° | 113.8° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H3 | C6 | H5 | 109.4° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H6 | C7 | H8 | 109.4° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 110.4° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H12 | C13 | H14 | 109.5° | 109.4° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.4° | 112.9° |
| H18 | C21 | H19 | 109.5° | 112.9° |
| H20 | C22 | H21 | 109.5° | 113.0° |
| H22 | C24 | H23 | 109.5° | 109.3° |
| H24 | C26 | H25 | 109.5° | 109.7° |
| H30 | C12 | H31 | 109.5° | 109.5° |
| H30 | C12 | H32 | 109.5° | 109.5° |
| H31 | C12 | H32 | 109.5° | 109.4° |
| H33 | C14 | H34 | 109.4° | 109.5° |
| H33 | C14 | H35 | 109.4° | 109.5° |
| H34 | C14 | H35 | 109.5° | 109.4° |
| H37 | C23 | H38 | 109.5° | 109.5° |
| H39 | C25 | H40 | 109.5° | 109.8° |
| H41 | C27 | H42 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C16 | F3 | F1 | 122.5° | 119.9° |
| F2 | C16 | F3 | C15 | 116.8° | 120.1° |
| F2 | C16 | F1 | C15 | 127.7° | 120.0° |
| F2 | C16 | C15 | O2 | 48.4° | 119.9° |
| F2 | C16 | C15 | N2 | 131.1° | 60.0° |
| F3 | C16 | F1 | C15 | 119.1° | 120.0° |
| F3 | C16 | C15 | O2 | 163.2° | 120.0° |
| F3 | C16 | C15 | N2 | 16.3° | 60.0° |
| F1 | C16 | C15 | O2 | 83.9° | 0.0° |
| F1 | C16 | C15 | N2 | 96.5° | 180.0° |
| C16 | C15 | O2 | N2 | 179.5° | 180.0° |
| C16 | C15 | N2 | C10 | 174.8° | 180.0° |
| C16 | C15 | N2 | H27 | 5.1° | 0.0° |
| C14 | C11 | C13 | C10 | 120.0° | 120.0° |
| C14 | C11 | C13 | C12 | 120.0° | 120.0° |
| C14 | C11 | C10 | N2 | 62.8° | 76.4° |
| C14 | C11 | C10 | C12 | 117.8° | 120.0° |
| C14 | C11 | C10 | C9 | 175.4° | 43.6° |
| C14 | C11 | C10 | H11 | 56.7° | 163.6° |
| C14 | C11 | C13 | H12 | 180.0° | 173.6° |
| C14 | C11 | C13 | H13 | 60.0° | 53.5° |
| C14 | C11 | C13 | H14 | 60.0° | 66.5° |
| C14 | C11 | C12 | H30 | 180.0° | 180.0° |
| C14 | C11 | C12 | H31 | 60.0° | 60.0° |
| C14 | C11 | C12 | H32 | 60.0° | 59.9° |
| C11 | C14 | H33 | H34 | 120.0° | 120.0° |
| C11 | C14 | H33 | H35 | 120.0° | 120.0° |
| C11 | C14 | H34 | H35 | 120.0° | 120.0° |
| O2 | C15 | N2 | C10 | 5.7° | 0.0° |
| O2 | C15 | N2 | H27 | 174.4° | 180.0° |
| C15 | N2 | C10 | H27 | 180.0° | 180.0° |
| C15 | N2 | C10 | C11 | 114.1° | 85.0° |
| C15 | N2 | C10 | C9 | 119.8° | 155.0° |
| C15 | N2 | C10 | H11 | 4.7° | 35.0° |
| C13 | C11 | C10 | N2 | 58.2° | 163.6° |
| C13 | C11 | C10 | C12 | 121.2° | 119.9° |
| C13 | C11 | C10 | C9 | 63.5° | 76.4° |
| C13 | C11 | C10 | H11 | 177.7° | 43.6° |
| C11 | C13 | H12 | H13 | 120.0° | 120.0° |
| C11 | C13 | H12 | H14 | 120.0° | 120.0° |
| C11 | C13 | H13 | H14 | 120.0° | 120.0° |
| C13 | C11 | C12 | H30 | 60.2° | 60.0° |
| C13 | C11 | C12 | H31 | 179.8° | 180.0° |
| C13 | C11 | C12 | H32 | 59.8° | 60.1° |
| C13 | C11 | C14 | H33 | 180.0° | 61.8° |
| C13 | C11 | C14 | H34 | 60.0° | 178.2° |
| C13 | C11 | C14 | H35 | 60.0° | 58.2° |
| N2 | C10 | C11 | C9 | 121.8° | 120.0° |
| N2 | C10 | C11 | H11 | 119.5° | 120.0° |
| N2 | C10 | C11 | C12 | 179.4° | 43.7° |
| N2 | C10 | C9 | H11 | 115.7° | 120.0° |
| N2 | C10 | C9 | O3 | 64.3° | 21.1° |
| N2 | C10 | C9 | N1 | 121.6° | 158.9° |
| C11 | C10 | C9 | H11 | 118.6° | 120.0° |
| C11 | C10 | C9 | O3 | 61.5° | 98.9° |
| C11 | C10 | C9 | N1 | 112.6° | 81.0° |
| C10 | C11 | C13 | H12 | 60.0° | 66.4° |
| C10 | C11 | C13 | H13 | 180.0° | 173.5° |
| C10 | C11 | C13 | H14 | 60.0° | 53.6° |
| C11 | C10 | N2 | H27 | 65.9° | 95.0° |
| C10 | C11 | C12 | H30 | 63.7° | 60.0° |
| C10 | C11 | C12 | H31 | 56.3° | 60.1° |
| C10 | C11 | C12 | H32 | 176.3° | 180.0° |
| C10 | C11 | C14 | H33 | 56.2° | 178.2° |
| C10 | C11 | C14 | H34 | 63.8° | 58.2° |
| C10 | C11 | C14 | H35 | 176.2° | 61.8° |
| C12 | C11 | C10 | C9 | 57.7° | 163.7° |
| C12 | C11 | C10 | H11 | 61.1° | 76.4° |
| C12 | C11 | C13 | H12 | 60.0° | 53.5° |
| C12 | C11 | C13 | H13 | 60.0° | 66.5° |
| C12 | C11 | C13 | H14 | 180.0° | 173.5° |
| C11 | C12 | H30 | H31 | 120.0° | 120.0° |
| C11 | C12 | H30 | H32 | 120.0° | 120.0° |
| C11 | C12 | H31 | H32 | 120.0° | 120.0° |
| C12 | C11 | C14 | H33 | 60.1° | 58.2° |
| C12 | C11 | C14 | H34 | 179.9° | 61.8° |
| C12 | C11 | C14 | H35 | 59.9° | 178.2° |
| C10 | C9 | O3 | N1 | 173.8° | 180.0° |
| C10 | C9 | N1 | C8 | 7.8° | 179.6° |
| C10 | C9 | N1 | C2 | 170.3° | 0.1° |
| C9 | C10 | N2 | H27 | 60.2° | 25.0° |
| C27 | C26 | C25 | H24 | 120.4° | 119.7° |
| C27 | C26 | C25 | H25 | 120.4° | 119.8° |
| C26 | C27 | C28 | H41 | 121.2° | 120.1° |
| C26 | C27 | C28 | H42 | 121.2° | 120.2° |
| C27 | C26 | C25 | C24 | 55.8° | 67.5° |
| C26 | C27 | C28 | O6 | 167.9° | 162.4° |
| C26 | C27 | C28 | N5 | 9.6° | 17.6° |
| C27 | C26 | H24 | H25 | 118.9° | 120.6° |
| C27 | C26 | C25 | H39 | 64.4° | 172.7° |
| C27 | C26 | C25 | H40 | 175.9° | 52.2° |
| C26 | C27 | H41 | H42 | 116.2° | 119.8° |
| C25 | C26 | C27 | C28 | 21.3° | 48.9° |
| C26 | C25 | C24 | H39 | 120.2° | 119.7° |
| C26 | C25 | C24 | H40 | 120.2° | 119.7° |
| C26 | C25 | C24 | N5 | 59.9° | 50.8° |
| C26 | C25 | C24 | H22 | 179.9° | 69.6° |
| C26 | C25 | C24 | H23 | 60.2° | 170.9° |
| C25 | C26 | H24 | H25 | 118.9° | 120.5° |
| C26 | C25 | H39 | H40 | 119.5° | 120.4° |
| C25 | C26 | C27 | H41 | 142.5° | 169.0° |
| C25 | C26 | C27 | H42 | 99.9° | 71.3° |
| C27 | C28 | O6 | N5 | 177.4° | 180.0° |
| C27 | C28 | N5 | C24 | 4.9° | 2.3° |
| C27 | C28 | N5 | C23 | 174.2° | 177.8° |
| C28 | C27 | C26 | H24 | 141.7° | 70.8° |
| C28 | C27 | C26 | H25 | 99.1° | 168.6° |
| C28 | C27 | H41 | H42 | 116.2° | 119.8° |
| O3 | C9 | N1 | C8 | 178.1° | 0.5° |
| O3 | C9 | N1 | C2 | 3.9° | 179.8° |
| O3 | C9 | C10 | H11 | 179.9° | 141.1° |
| C9 | N1 | C8 | C2 | 178.2° | 179.7° |
| C9 | N1 | C8 | C4 | 172.6° | 140.7° |
| C9 | N1 | C2 | C1 | 69.9° | 100.5° |
| C9 | N1 | C2 | C3 | 170.4° | 140.7° |
| C9 | N1 | C8 | H9 | 53.4° | 21.9° |
| C9 | N1 | C8 | H10 | 68.3° | 100.5° |
| N1 | C9 | C10 | H11 | 6.0° | 38.9° |
| C9 | N1 | C2 | H26 | 52.9° | 21.8° |
| C25 | C24 | N5 | C28 | 28.9° | 19.1° |
| C25 | C24 | N5 | H22 | 120.0° | 120.4° |
| C25 | C24 | N5 | H23 | 120.0° | 120.0° |
| C25 | C24 | N5 | C23 | 152.0° | 160.9° |
| C25 | C24 | H22 | H23 | 119.9° | 119.4° |
| C24 | C25 | C26 | H24 | 176.1° | 52.2° |
| C24 | C25 | C26 | H25 | 64.6° | 172.7° |
| C24 | C25 | H39 | H40 | 119.5° | 120.4° |
| N1 | C8 | C4 | H9 | 119.1° | 118.8° |
| N1 | C8 | C4 | H10 | 119.1° | 118.8° |
| C8 | N1 | C2 | C1 | 108.4° | 79.2° |
| C8 | N1 | C2 | C3 | 11.3° | 39.5° |
| N1 | C8 | C4 | C5 | 62.1° | 39.5° |
| N1 | C8 | C4 | C3 | 3.1° | 23.8° |
| N1 | C8 | C4 | H2 | 143.3° | 163.6° |
| N1 | C8 | H9 | H10 | 122.5° | 122.4° |
| C8 | N1 | C2 | H26 | 128.8° | 158.5° |
| C2 | N1 | C8 | C4 | 9.3° | 39.5° |
| N1 | C2 | C1 | C3 | 115.4° | 115.2° |
| N1 | C2 | C1 | H26 | 123.3° | 122.4° |
| N1 | C2 | C3 | H26 | 118.3° | 118.9° |
| N1 | C2 | C1 | O1 | 37.8° | 19.7° |
| N1 | C2 | C3 | C4 | 8.6° | 23.8° |
| N1 | C2 | C1 | N3 | 142.5° | 160.3° |
| N1 | C2 | C3 | C5 | 57.0° | 39.5° |
| C2 | N1 | C8 | H9 | 128.4° | 158.4° |
| C2 | N1 | C8 | H10 | 109.9° | 79.3° |
| N1 | C2 | C3 | H28 | 146.2° | 163.5° |
| C8 | C4 | C5 | C7 | 18.1° | 16.1° |
| C8 | C4 | C3 | C2 | 3.4° | 0.0° |
| C8 | C4 | C5 | C3 | 96.6° | 91.6° |
| C8 | C4 | C5 | H2 | 154.6° | 156.6° |
| C8 | C4 | C3 | H2 | 140.1° | 137.9° |
| C8 | C4 | C5 | C6 | 158.3° | 160.8° |
| C4 | C8 | H9 | H10 | 122.5° | 122.4° |
| C8 | C4 | C3 | H28 | 140.8° | 137.8° |
| O6 | C28 | N5 | C24 | 172.7° | 177.8° |
| O6 | C28 | N5 | C23 | 8.2° | 2.2° |
| O6 | C28 | C27 | H41 | 70.9° | 42.3° |
| O6 | C28 | C27 | H42 | 46.7° | 77.4° |
| C28 | N5 | C24 | C23 | 179.1° | 179.9° |
| C28 | N5 | C23 | C17 | 117.4° | 82.3° |
| C28 | N5 | C24 | H22 | 148.9° | 101.2° |
| C28 | N5 | C24 | H23 | 91.1° | 139.2° |
| C28 | N5 | C23 | H37 | 122.2° | 157.7° |
| C28 | N5 | C23 | H38 | 3.1° | 37.7° |
| N5 | C28 | C27 | H41 | 111.6° | 137.7° |
| N5 | C28 | C27 | H42 | 130.8° | 102.5° |
| C7 | C5 | C3 | C2 | 7.0° | 16.1° |
| C7 | C5 | C4 | C3 | 114.7° | 107.7° |
| C7 | C5 | C4 | C6 | 140.2° | 144.7° |
| C7 | C5 | C3 | C6 | 147.2° | 144.7° |
| C7 | C5 | C4 | H2 | 136.5° | 140.6° |
| C7 | C5 | C6 | H3 | 180.0° | 154.0° |
| C7 | C5 | C6 | H4 | 60.0° | 86.0° |
| C7 | C5 | C6 | H5 | 60.0° | 34.0° |
| C5 | C7 | H6 | H7 | 120.0° | 120.0° |
| C5 | C7 | H6 | H8 | 120.0° | 120.0° |
| C5 | C7 | H7 | H8 | 120.0° | 120.0° |
| C7 | C5 | C3 | H28 | 149.8° | 140.6° |
| C24 | N5 | C23 | C17 | 63.5° | 97.7° |
| N5 | C24 | H22 | H23 | 119.9° | 119.6° |
| C24 | N5 | C23 | H37 | 56.9° | 22.4° |
| C24 | N5 | C23 | H38 | 176.1° | 142.3° |
| N5 | C24 | C25 | H39 | 60.3° | 170.5° |
| N5 | C24 | C25 | H40 | 180.0° | 69.0° |
| N5 | C23 | C17 | N3 | 70.5° | 64.1° |
| N5 | C23 | C17 | H37 | 120.4° | 120.0° |
| N5 | C23 | C17 | H38 | 120.4° | 120.0° |
| N5 | C23 | C17 | C18 | 168.6° | 175.8° |
| N5 | C23 | C17 | H15 | 48.2° | 55.9° |
| C23 | N5 | C24 | H22 | 32.0° | 78.7° |
| C23 | N5 | C24 | H23 | 88.0° | 40.9° |
| N5 | C23 | H37 | H38 | 118.7° | 119.9° |
| C1 | C2 | C3 | H26 | 121.3° | 122.3° |
| C2 | C1 | O1 | N3 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 111.9° | 94.9° |
| C1 | C2 | C3 | C5 | 177.4° | 158.2° |
| C2 | C1 | N3 | C17 | 164.2° | 176.1° |
| C2 | C1 | N3 | H1 | 15.8° | 3.9° |
| C1 | C2 | C3 | H28 | 25.7° | 44.8° |
| C3 | C2 | C1 | O1 | 77.6° | 95.5° |
| C2 | C3 | C5 | C4 | 95.1° | 91.5° |
| C2 | C3 | C4 | H28 | 137.4° | 137.9° |
| C3 | C2 | C1 | N3 | 102.1° | 84.5° |
| C2 | C3 | C5 | H28 | 156.8° | 156.7° |
| C2 | C3 | C5 | C6 | 154.2° | 160.8° |
| C2 | C3 | C4 | H2 | 136.7° | 137.9° |
| O1 | C1 | N3 | C17 | 15.5° | 3.9° |
| O1 | C1 | N3 | H1 | 164.5° | 176.1° |
| O1 | C1 | C2 | H26 | 161.1° | 142.1° |
| C5 | C4 | C3 | H2 | 108.6° | 108.0° |
| C4 | C5 | C3 | C6 | 110.7° | 107.6° |
| C4 | C5 | C6 | H3 | 39.0° | 8.7° |
| C4 | C5 | C6 | H4 | 159.1° | 128.6° |
| C4 | C5 | C6 | H5 | 81.0° | 111.4° |
| C4 | C5 | C7 | H6 | 180.0° | 92.9° |
| C4 | C5 | C7 | H7 | 60.0° | 147.2° |
| C4 | C5 | C7 | H8 | 60.0° | 27.1° |
| C5 | C4 | C8 | H9 | 57.0° | 79.3° |
| C5 | C4 | C8 | H10 | 178.8° | 158.3° |
| C5 | C4 | C3 | H28 | 107.9° | 108.1° |
| C3 | C4 | C8 | H9 | 122.2° | 142.6° |
| C3 | C4 | C8 | H10 | 116.0° | 95.0° |
| C4 | C3 | C2 | H26 | 126.9° | 142.7° |
| C1 | N3 | C17 | H1 | 180.0° | 179.9° |
| C1 | N3 | C17 | C23 | 129.0° | 85.2° |
| C1 | N3 | C17 | C18 | 104.3° | 154.8° |
| C1 | N3 | C17 | H15 | 10.9° | 34.8° |
| N3 | C1 | C2 | H26 | 19.2° | 37.9° |
| C3 | C5 | C6 | H3 | 29.7° | 60.6° |
| C3 | C5 | C6 | H4 | 90.4° | 59.4° |
| C3 | C5 | C6 | H5 | 149.7° | 179.4° |
| C3 | C5 | C7 | H6 | 111.1° | 162.1° |
| C3 | C5 | C7 | H7 | 8.9° | 77.9° |
| C3 | C5 | C7 | H8 | 128.9° | 42.1° |
| C5 | C3 | C2 | H26 | 61.3° | 79.4° |
| C6 | C5 | C4 | H2 | 3.7° | 4.1° |
| C5 | C6 | H3 | H4 | 120.0° | 119.9° |
| C5 | C6 | H3 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C6 | C5 | C7 | H6 | 37.1° | 52.5° |
| C6 | C5 | C7 | H7 | 157.1° | 67.5° |
| C6 | C5 | C7 | H8 | 82.9° | 172.5° |
| C6 | C5 | C3 | H28 | 2.6° | 4.1° |
| N3 | C17 | C23 | C18 | 120.9° | 120.1° |
| N3 | C17 | C23 | H15 | 118.7° | 120.0° |
| N3 | C17 | C18 | H15 | 115.9° | 120.0° |
| N3 | C17 | C18 | O4 | 55.0° | 60.0° |
| N3 | C17 | C18 | C19 | 172.5° | 60.0° |
| N3 | C17 | C18 | H36 | 66.9° | 180.0° |
| N3 | C17 | C23 | H37 | 169.1° | 55.9° |
| N3 | C17 | C23 | H38 | 50.0° | 175.9° |
| C23 | C17 | C18 | H15 | 120.4° | 119.9° |
| C23 | C17 | C18 | O4 | 178.7° | 60.0° |
| C23 | C17 | C18 | C19 | 63.8° | 180.0° |
| C23 | C17 | N3 | H1 | 51.0° | 94.7° |
| C23 | C17 | C18 | H36 | 56.8° | 60.0° |
| C17 | C23 | H37 | H38 | 118.7° | 120.0° |
| C17 | C18 | O4 | C19 | 119.2° | 120.0° |
| C17 | C18 | O4 | H36 | 121.0° | 120.0° |
| C17 | C18 | C19 | H36 | 120.5° | 120.0° |
| C17 | C18 | C19 | O5 | 63.1° | 114.9° |
| C17 | C18 | C19 | N4 | 118.5° | 65.0° |
| C18 | C17 | N3 | H1 | 75.7° | 25.3° |
| C17 | C18 | O4 | H29 | 180.0° | 60.0° |
| C18 | C17 | C23 | H37 | 48.2° | 64.1° |
| C18 | C17 | C23 | H38 | 71.0° | 55.9° |
| O4 | C18 | C19 | H36 | 120.6° | 120.0° |
| O4 | C18 | C19 | O5 | 177.9° | 5.0° |
| O4 | C18 | C19 | N4 | 0.5° | 175.0° |
| O4 | C18 | C17 | H15 | 60.8° | 180.0° |
| C18 | C19 | O5 | N4 | 178.3° | 180.0° |
| C18 | C19 | N4 | C20 | 0.2° | 180.0° |
| C18 | C19 | N4 | C22 | 177.1° | 0.0° |
| C19 | C18 | C17 | H15 | 56.6° | 60.1° |
| C19 | C18 | O4 | H29 | 60.8° | 60.0° |
| O5 | C19 | N4 | C20 | 178.2° | 0.0° |
| O5 | C19 | N4 | C22 | 1.2° | 179.9° |
| O5 | C19 | C18 | H36 | 57.3° | 125.0° |
| C19 | N4 | C20 | C22 | 177.7° | 180.0° |
| C19 | N4 | C20 | C21 | 172.4° | 155.4° |
| C19 | N4 | C22 | C21 | 172.6° | 155.4° |
| C19 | N4 | C20 | H16 | 56.2° | 41.0° |
| C19 | N4 | C20 | H17 | 71.4° | 90.3° |
| C19 | N4 | C22 | H20 | 71.3° | 90.4° |
| C19 | N4 | C22 | H21 | 56.5° | 41.0° |
| N4 | C19 | C18 | H36 | 121.0° | 55.0° |
| N4 | C20 | C21 | H16 | 116.2° | 114.3° |
| N4 | C20 | C21 | H17 | 116.2° | 114.4° |
| C20 | N4 | C22 | C21 | 5.2° | 24.6° |
| N4 | C20 | H16 | H17 | 130.2° | 131.8° |
| N4 | C20 | C21 | H18 | 111.4° | 138.0° |
| N4 | C20 | C21 | H19 | 121.3° | 90.9° |
| C20 | N4 | C22 | H20 | 110.9° | 89.7° |
| C20 | N4 | C22 | H21 | 121.3° | 138.9° |
| N4 | C22 | C21 | H20 | 116.1° | 114.2° |
| N4 | C22 | C21 | H21 | 116.1° | 114.4° |
| C22 | N4 | C20 | H16 | 121.4° | 138.9° |
| C22 | N4 | C20 | H17 | 110.9° | 89.7° |
| N4 | C22 | C21 | H18 | 111.3° | 137.9° |
| N4 | C22 | C21 | H19 | 121.3° | 90.8° |
| N4 | C22 | H20 | H21 | 130.3° | 131.8° |
| C20 | C21 | C22 | H18 | 116.3° | 114.4° |
| C20 | C21 | C22 | H19 | 116.3° | 114.4° |
| C21 | C20 | H16 | H17 | 130.2° | 131.7° |
| C20 | C21 | H18 | H19 | 129.7° | 131.6° |
| C20 | C21 | C22 | H20 | 111.1° | 90.7° |
| C20 | C21 | C22 | H21 | 121.1° | 138.0° |
| C22 | C21 | C20 | H16 | 121.1° | 137.9° |
| C22 | C21 | C20 | H17 | 111.2° | 90.8° |
| C22 | C21 | H18 | H19 | 129.8° | 131.7° |
| C21 | C22 | H20 | H21 | 130.3° | 131.7° |
| H1 | N3 | C17 | H15 | 169.1° | 145.3° |
| H2 | C4 | C8 | H9 | 97.6° | 77.6° |
| H2 | C4 | C8 | H10 | 24.2° | 44.8° |
| H2 | C4 | C3 | H28 | 0.7° | 0.0° |
| H3 | C6 | H4 | H5 | 120.0° | 120.0° |
| H6 | C7 | H7 | H8 | 120.0° | 120.1° |
| H11 | C10 | N2 | H27 | 175.3° | 145.0° |
| H12 | C13 | H13 | H14 | 120.0° | 120.0° |
| H15 | C17 | C18 | H36 | 177.2° | 60.0° |
| H15 | C17 | C23 | H37 | 72.2° | 175.9° |
| H15 | C17 | C23 | H38 | 168.7° | 64.0° |
| H16 | C20 | C21 | H18 | 4.8° | 107.7° |
| H16 | C20 | C21 | H19 | 122.5° | 23.5° |
| H17 | C20 | C21 | H18 | 132.4° | 23.6° |
| H17 | C20 | C21 | H19 | 5.2° | 154.7° |
| H18 | C21 | C22 | H20 | 132.5° | 23.7° |
| H18 | C21 | C22 | H21 | 4.8° | 107.7° |
| H19 | C21 | C22 | H20 | 5.2° | 155.0° |
| H19 | C21 | C22 | H21 | 122.5° | 23.6° |
| H22 | C24 | C25 | H39 | 59.7° | 50.2° |
| H22 | C24 | C25 | H40 | 60.0° | 170.7° |
| H23 | C24 | C25 | H39 | 179.6° | 69.3° |
| H23 | C24 | C25 | H40 | 60.0° | 51.2° |
| H24 | C26 | C25 | H39 | 55.9° | 67.6° |
| H24 | C26 | C25 | H40 | 63.7° | 171.9° |
| H24 | C26 | C27 | H41 | 97.1° | 49.3° |
| H24 | C26 | C27 | H42 | 20.5° | 169.0° |
| H25 | C26 | C25 | H39 | 175.2° | 53.0° |
| H25 | C26 | C25 | H40 | 55.6° | 67.6° |
| H25 | C26 | C27 | H41 | 22.1° | 71.2° |
| H25 | C26 | C27 | H42 | 139.7° | 48.4° |
| H26 | C2 | C3 | H28 | 95.6° | 77.6° |
| H29 | O4 | C18 | H36 | 59.0° | 180.0° |
| H30 | C12 | H31 | H32 | 120.0° | 120.0° |
| H33 | C14 | H34 | H35 | 120.0° | 120.0° |
