X70
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C16 | sing | 1.40Å | 1.33Å | |
| C16 | F3 | sing | 1.40Å | 1.31Å | |
| C16 | F1 | sing | 1.40Å | 1.29Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C15 | O2 | doub | 1.21Å | 1.21Å | |
| C15 | N2 | sing | 1.35Å | 1.32Å | |
| C14 | C11 | sing | 1.53Å | 1.53Å | |
| N2 | C10 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C27 | C26 | sing | 1.53Å | 1.51Å | |
| C27 | N5 | sing | 1.46Å | 1.46Å | |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| O3 | C9 | doub | 1.21Å | 1.20Å | |
| C9 | N1 | sing | 1.35Å | 1.33Å | |
| N5 | C28 | sing | 1.33Å | 1.33Å | |
| C28 | O6 | doub | 1.21Å | 1.24Å | |
| C28 | C24 | sing | 1.50Å | 1.50Å | |
| N1 | C8 | sing | 1.48Å | 1.47Å | |
| N1 | C2 | sing | 1.48Å | 1.46Å | |
| C8 | C4 | sing | 1.54Å | 1.51Å | |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| C24 | C23 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.54Å | 1.51Å | |
| C1 | N3 | sing | 1.35Å | 1.33Å | |
| C23 | C17 | sing | 1.53Å | 1.53Å | |
| C5 | C3 | sing | 1.53Å | 1.51Å | |
| C5 | C7 | sing | 1.53Å | 1.52Å | |
| N3 | C17 | sing | 1.46Å | 1.46Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | O4 | sing | 1.43Å | 1.42Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| O5 | C19 | doub | 1.21Å | 1.21Å | |
| C19 | N4 | sing | 1.35Å | 1.33Å | |
| F5 | C21 | sing | 1.40Å | 1.36Å | |
| N4 | C20 | sing | 1.48Å | 1.48Å | |
| N4 | C22 | sing | 1.48Å | 1.48Å | |
| C20 | C21 | sing | 1.54Å | 1.54Å | |
| C22 | C21 | sing | 1.54Å | 1.54Å | |
| C21 | F4 | sing | 1.40Å | 1.35Å | |
| 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 | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| O4 | H26 | sing | 0.97Å | 0.95Å | |
| N5 | H27 | sing | 0.97Å | 1.00Å | |
| C12 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H32 | sing | 1.09Å | 1.10Å | |
| C14 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C16 | F3 | 114.5° | 109.5° |
| F2 | C16 | F1 | 103.3° | 109.5° |
| F2 | C16 | C15 | 112.1° | 109.5° |
| F3 | C16 | F1 | 101.4° | 109.4° |
| F3 | C16 | C15 | 110.5° | 109.5° |
| F1 | C16 | C15 | 114.5° | 109.5° |
| C16 | C15 | O2 | 118.8° | 120.0° |
| C16 | C15 | N2 | 115.0° | 120.0° |
| C12 | C11 | C14 | 109.4° | 109.4° |
| C12 | C11 | C10 | 109.0° | 109.5° |
| C12 | C11 | C13 | 109.6° | 109.5° |
| C11 | C12 | H28 | 109.5° | 109.5° |
| C11 | C12 | H29 | 109.5° | 109.5° |
| C11 | C12 | H30 | 109.5° | 109.5° |
| O2 | C15 | N2 | 126.2° | 120.0° |
| C15 | N2 | C10 | 121.4° | 120.0° |
| C15 | N2 | H24 | 119.3° | 120.0° |
| C14 | C11 | C10 | 111.6° | 109.5° |
| C14 | C11 | C13 | 108.9° | 109.5° |
| C11 | C14 | H31 | 109.5° | 109.4° |
| C11 | C14 | H32 | 109.4° | 109.5° |
| C11 | C14 | H33 | 109.5° | 109.5° |
| N2 | C10 | C11 | 112.8° | 109.5° |
| N2 | C10 | C9 | 106.3° | 109.4° |
| N2 | C10 | H11 | 108.7° | 109.5° |
| C10 | N2 | H24 | 119.3° | 120.0° |
| C10 | C11 | C13 | 108.3° | 109.5° |
| C11 | C10 | C9 | 113.5° | 109.5° |
| C11 | C10 | H11 | 107.5° | 109.5° |
| C11 | C13 | H12 | 109.5° | 109.5° |
| C11 | C13 | H13 | 109.5° | 109.5° |
| C11 | C13 | H14 | 109.5° | 109.5° |
| C10 | C9 | O3 | 119.7° | 120.0° |
| C10 | C9 | N1 | 118.6° | 120.0° |
| C9 | C10 | H11 | 107.8° | 109.5° |
| C26 | C27 | N5 | 109.9° | 110.5° |
| C27 | C26 | C25 | 108.0° | 108.7° |
| C27 | C26 | H21 | 109.9° | 109.6° |
| C27 | C26 | H22 | 109.8° | 109.8° |
| C26 | C27 | H39 | 109.3° | 109.3° |
| C26 | C27 | H40 | 109.4° | 109.3° |
| C27 | N5 | C28 | 126.4° | 124.1° |
| C27 | N5 | H27 | 116.8° | 118.0° |
| N5 | C27 | H39 | 109.4° | 109.3° |
| N5 | C27 | H40 | 109.4° | 109.3° |
| C26 | C25 | C24 | 111.1° | 108.4° |
| C25 | C26 | H21 | 109.9° | 109.6° |
| C25 | C26 | H22 | 109.9° | 109.6° |
| C26 | C25 | H37 | 109.1° | 109.7° |
| C26 | C25 | H38 | 109.1° | 109.7° |
| O3 | C9 | N1 | 121.7° | 120.0° |
| C9 | N1 | C8 | 126.1° | 127.8° |
| C9 | N1 | C2 | 120.3° | 127.8° |
| N5 | C28 | O6 | 121.6° | 118.2° |
| N5 | C28 | C24 | 120.2° | 123.5° |
| C28 | N5 | H27 | 116.8° | 117.9° |
| O6 | C28 | C24 | 118.1° | 118.3° |
| C28 | C24 | C25 | 112.8° | 109.8° |
| C28 | C24 | C23 | 108.2° | 109.4° |
| C28 | C24 | H20 | 107.0° | 109.4° |
| C8 | N1 | C2 | 113.6° | 104.3° |
| N1 | C8 | C4 | 105.0° | 104.6° |
| N1 | C8 | H9 | 110.6° | 110.4° |
| N1 | C8 | H10 | 110.6° | 110.4° |
| N1 | C2 | C1 | 109.9° | 110.4° |
| N1 | C2 | C3 | 104.7° | 104.6° |
| N1 | C2 | H23 | 110.2° | 110.4° |
| C8 | C4 | C5 | 117.9° | 118.1° |
| C8 | C4 | C3 | 108.2° | 104.9° |
| C8 | C4 | H2 | 118.7° | 118.2° |
| C4 | C8 | H9 | 110.6° | 110.4° |
| C4 | C8 | H10 | 110.6° | 110.3° |
| C25 | C24 | C23 | 115.2° | 109.4° |
| C25 | C24 | H20 | 106.6° | 109.4° |
| C24 | C25 | H37 | 109.0° | 109.7° |
| C24 | C25 | H38 | 109.1° | 109.6° |
| C24 | C23 | C17 | 112.8° | 109.5° |
| C23 | C24 | H20 | 106.6° | 109.4° |
| C24 | C23 | H35 | 108.6° | 109.4° |
| C24 | C23 | H36 | 108.6° | 109.4° |
| C6 | C5 | C4 | 117.3° | 117.5° |
| C6 | C5 | C3 | 121.6° | 117.4° |
| C6 | C5 | C7 | 113.5° | 115.5° |
| C5 | C6 | H3 | 109.5° | 109.4° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C1 | C2 | C3 | 113.4° | 110.4° |
| C2 | C1 | O1 | 119.7° | 120.0° |
| C2 | C1 | N3 | 119.0° | 120.0° |
| C1 | C2 | H23 | 109.4° | 110.4° |
| C2 | C3 | C4 | 107.8° | 105.0° |
| C2 | C3 | C5 | 120.0° | 118.1° |
| C3 | C2 | H23 | 109.2° | 110.5° |
| C2 | C3 | H25 | 118.1° | 118.2° |
| O1 | C1 | N3 | 121.3° | 120.0° |
| C5 | C4 | C3 | 60.2° | 59.7° |
| C4 | C5 | C3 | 60.1° | 60.6° |
| C4 | C5 | C7 | 118.3° | 117.4° |
| C5 | C4 | H2 | 118.8° | 119.6° |
| C4 | C3 | C5 | 59.6° | 59.7° |
| C3 | C4 | H2 | 118.6° | 121.8° |
| C4 | C3 | H25 | 118.3° | 121.8° |
| C1 | N3 | C17 | 122.3° | 120.0° |
| C1 | N3 | H1 | 118.8° | 120.0° |
| C23 | C17 | N3 | 109.6° | 109.5° |
| C23 | C17 | C18 | 118.3° | 109.5° |
| C23 | C17 | H15 | 107.9° | 109.5° |
| C17 | C23 | H35 | 108.6° | 109.5° |
| C17 | C23 | H36 | 108.6° | 109.5° |
| C3 | C5 | C7 | 116.0° | 117.4° |
| C5 | C3 | H25 | 118.3° | 119.6° |
| C5 | C7 | H6 | 109.5° | 109.5° |
| C5 | C7 | H7 | 109.5° | 109.5° |
| C5 | C7 | H8 | 109.5° | 109.5° |
| N3 | C17 | C18 | 104.2° | 109.5° |
| C17 | N3 | H1 | 118.9° | 120.0° |
| N3 | C17 | H15 | 108.8° | 109.4° |
| C17 | C18 | O4 | 109.4° | 109.5° |
| C17 | C18 | C19 | 109.4° | 109.5° |
| C18 | C17 | H15 | 107.7° | 109.4° |
| C17 | C18 | H34 | 109.6° | 109.5° |
| O4 | C18 | C19 | 107.3° | 109.5° |
| C18 | O4 | H26 | 109.5° | 113.9° |
| O4 | C18 | H34 | 111.3° | 109.4° |
| C18 | C19 | O5 | 119.2° | 120.0° |
| C18 | C19 | N4 | 120.2° | 120.0° |
| C19 | C18 | H34 | 109.9° | 109.5° |
| O5 | C19 | N4 | 120.6° | 120.0° |
| C19 | N4 | C20 | 137.2° | 134.4° |
| C19 | N4 | C22 | 130.9° | 134.5° |
| F5 | C21 | C20 | 115.8° | 113.7° |
| F5 | C21 | C22 | 114.8° | 113.8° |
| F5 | C21 | F4 | 107.7° | 113.0° |
| C20 | N4 | C22 | 92.0° | 91.0° |
| N4 | C20 | C21 | 87.1° | 86.1° |
| N4 | C20 | H16 | 114.7° | 113.8° |
| N4 | C20 | H17 | 114.7° | 113.8° |
| N4 | C22 | C21 | 87.3° | 86.2° |
| N4 | C22 | H18 | 114.7° | 113.8° |
| N4 | C22 | H19 | 114.7° | 113.9° |
| C20 | C21 | C22 | 87.5° | 86.3° |
| C20 | C21 | F4 | 116.6° | 113.7° |
| C21 | C20 | H16 | 114.7° | 113.8° |
| C21 | C20 | H17 | 114.7° | 113.7° |
| C22 | C21 | F4 | 113.6° | 113.8° |
| C21 | C22 | H18 | 114.7° | 113.7° |
| C21 | C22 | H19 | 114.7° | 113.8° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H3 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.4° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H8 | 109.4° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 110.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H12 | C13 | H14 | 109.4° | 109.4° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 113.0° |
| H18 | C22 | H19 | 109.5° | 112.9° |
| H21 | C26 | H22 | 109.4° | 109.6° |
| H28 | C12 | H29 | 109.5° | 109.5° |
| H28 | C12 | H30 | 109.5° | 109.4° |
| H29 | C12 | H30 | 109.5° | 109.4° |
| H31 | C14 | H32 | 109.4° | 109.4° |
| H31 | C14 | H33 | 109.5° | 109.5° |
| H32 | C14 | H33 | 109.5° | 109.5° |
| H35 | C23 | H36 | 109.5° | 109.4° |
| H37 | C25 | H38 | 109.5° | 109.7° |
| H39 | C27 | H40 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C16 | F3 | F1 | 110.5° | 120.0° |
| F2 | C16 | F3 | C15 | 127.7° | 120.0° |
| F2 | C16 | F1 | C15 | 122.2° | 120.0° |
| F2 | C16 | C15 | O2 | 85.5° | 120.0° |
| F2 | C16 | C15 | N2 | 93.5° | 60.0° |
| F3 | C16 | F1 | C15 | 118.9° | 120.0° |
| F3 | C16 | C15 | O2 | 43.6° | 0.0° |
| F3 | C16 | C15 | N2 | 137.4° | 180.0° |
| F1 | C16 | C15 | O2 | 157.3° | 120.0° |
| F1 | C16 | C15 | N2 | 23.7° | 60.0° |
| C16 | C15 | O2 | N2 | 178.9° | 180.0° |
| C16 | C15 | N2 | C10 | 175.2° | 180.0° |
| C16 | C15 | N2 | H24 | 4.8° | 0.0° |
| C12 | C11 | C14 | C10 | 120.8° | 120.0° |
| C12 | C11 | C14 | C13 | 119.7° | 120.0° |
| C12 | C11 | C10 | N2 | 65.6° | 55.7° |
| C12 | C11 | C10 | C13 | 119.1° | 120.0° |
| C12 | C11 | C10 | C9 | 173.5° | 175.6° |
| C12 | C11 | C10 | H11 | 54.3° | 64.3° |
| C12 | C11 | C13 | H12 | 180.0° | 55.9° |
| C12 | C11 | C13 | H13 | 60.0° | 64.1° |
| C12 | C11 | C13 | H14 | 60.0° | 175.9° |
| C11 | C12 | H28 | H29 | 120.0° | 120.1° |
| C11 | C12 | H28 | H30 | 120.0° | 120.0° |
| C11 | C12 | H29 | H30 | 120.0° | 120.0° |
| C12 | C11 | C14 | H31 | 180.0° | 180.0° |
| C12 | C11 | C14 | H32 | 60.0° | 60.1° |
| C12 | C11 | C14 | H33 | 60.0° | 60.0° |
| O2 | C15 | N2 | C10 | 3.7° | 0.0° |
| O2 | C15 | N2 | H24 | 176.3° | 180.0° |
| C15 | N2 | C10 | H24 | 180.0° | 180.0° |
| C15 | N2 | C10 | C11 | 109.9° | 85.0° |
| C15 | N2 | C10 | C9 | 125.1° | 155.0° |
| C15 | N2 | C10 | H11 | 9.3° | 35.0° |
| C14 | C11 | C10 | N2 | 55.5° | 64.3° |
| C14 | C11 | C10 | C13 | 119.8° | 120.0° |
| C14 | C11 | C10 | C9 | 65.5° | 55.7° |
| C14 | C11 | C10 | H11 | 175.3° | 175.7° |
| C14 | C11 | C13 | H12 | 60.3° | 175.9° |
| C14 | C11 | C13 | H13 | 179.6° | 55.9° |
| C14 | C11 | C13 | H14 | 59.6° | 64.1° |
| C14 | C11 | C12 | H28 | 180.0° | 60.0° |
| C14 | C11 | C12 | H29 | 60.0° | 60.1° |
| C14 | C11 | C12 | H30 | 60.0° | 180.0° |
| C11 | C14 | H31 | H32 | 120.0° | 120.0° |
| C11 | C14 | H31 | H33 | 120.0° | 120.0° |
| C11 | C14 | H32 | H33 | 120.0° | 120.1° |
| N2 | C10 | C11 | C9 | 121.0° | 120.0° |
| N2 | C10 | C11 | H11 | 119.9° | 120.0° |
| N2 | C10 | C11 | C13 | 175.3° | 175.7° |
| N2 | C10 | C9 | H11 | 116.4° | 120.0° |
| N2 | C10 | C9 | O3 | 61.1° | 28.7° |
| N2 | C10 | C9 | N1 | 119.3° | 151.3° |
| C11 | C10 | C9 | H11 | 119.0° | 120.0° |
| C11 | C10 | C9 | O3 | 63.5° | 91.3° |
| C11 | C10 | C9 | N1 | 116.1° | 88.7° |
| C10 | C11 | C13 | H12 | 61.2° | 64.1° |
| C10 | C11 | C13 | H13 | 58.8° | 175.9° |
| C10 | C11 | C13 | H14 | 178.8° | 55.9° |
| C11 | C10 | N2 | H24 | 70.1° | 95.0° |
| C10 | C11 | C12 | H28 | 57.6° | 60.0° |
| C10 | C11 | C12 | H29 | 62.4° | 180.0° |
| C10 | C11 | C12 | H30 | 177.6° | 60.0° |
| C10 | C11 | C14 | H31 | 59.2° | 60.0° |
| C10 | C11 | C14 | H32 | 179.2° | 180.0° |
| C10 | C11 | C14 | H33 | 60.8° | 60.0° |
| C13 | C11 | C10 | C9 | 54.3° | 64.3° |
| C13 | C11 | C10 | H11 | 64.8° | 55.7° |
| C11 | C13 | H12 | H13 | 120.0° | 120.1° |
| C11 | C13 | H12 | H14 | 120.0° | 120.0° |
| C11 | C13 | H13 | H14 | 120.0° | 120.0° |
| C13 | C11 | C12 | H28 | 60.7° | 180.0° |
| C13 | C11 | C12 | H29 | 179.3° | 59.9° |
| C13 | C11 | C12 | H30 | 59.3° | 60.0° |
| C13 | C11 | C14 | H31 | 60.3° | 60.0° |
| C13 | C11 | C14 | H32 | 59.7° | 59.9° |
| C13 | C11 | C14 | H33 | 179.7° | 180.0° |
| C10 | C9 | O3 | N1 | 179.6° | 180.0° |
| C10 | C9 | N1 | C8 | 2.2° | 4.7° |
| C10 | C9 | N1 | C2 | 177.7° | 175.0° |
| C9 | C10 | N2 | H24 | 54.9° | 25.0° |
| C26 | C27 | N5 | H39 | 120.0° | 120.3° |
| C26 | C27 | N5 | H40 | 120.1° | 120.3° |
| C27 | C26 | C25 | H21 | 119.8° | 119.7° |
| C27 | C26 | C25 | H22 | 119.8° | 120.0° |
| C26 | C27 | N5 | C28 | 20.4° | 19.1° |
| C27 | C26 | C25 | C24 | 63.9° | 67.6° |
| C27 | C26 | H21 | H22 | 120.7° | 120.5° |
| C26 | C27 | N5 | H27 | 159.6° | 161.0° |
| C27 | C26 | C25 | H37 | 175.9° | 52.2° |
| C27 | C26 | C25 | H38 | 56.4° | 172.7° |
| C26 | C27 | H39 | H40 | 119.8° | 119.5° |
| N5 | C27 | C26 | C25 | 53.6° | 50.7° |
| C27 | N5 | C28 | H27 | 180.0° | 179.9° |
| C27 | N5 | C28 | O6 | 174.6° | 177.7° |
| C27 | N5 | C28 | C24 | 6.0° | 2.2° |
| N5 | C27 | C26 | H21 | 66.2° | 170.5° |
| N5 | C27 | C26 | H22 | 173.4° | 69.1° |
| N5 | C27 | H39 | H40 | 119.8° | 119.5° |
| C26 | C25 | C24 | C28 | 37.9° | 48.9° |
| C26 | C25 | C24 | H37 | 120.3° | 119.8° |
| C26 | C25 | C24 | H38 | 120.2° | 119.7° |
| C26 | C25 | C24 | C23 | 162.8° | 169.0° |
| C26 | C25 | C24 | H20 | 79.2° | 71.1° |
| C25 | C26 | H21 | H22 | 120.7° | 120.3° |
| C26 | C25 | H37 | H38 | 119.3° | 120.5° |
| C25 | C26 | C27 | H39 | 66.4° | 69.6° |
| C25 | C26 | C27 | H40 | 173.7° | 171.0° |
| O3 | C9 | N1 | C8 | 178.3° | 175.3° |
| O3 | C9 | N1 | C2 | 1.9° | 5.0° |
| O3 | C9 | C10 | H11 | 177.6° | 148.7° |
| C9 | N1 | C8 | C2 | 179.9° | 179.8° |
| C9 | N1 | C8 | C4 | 172.6° | 140.7° |
| C9 | N1 | C2 | C1 | 66.8° | 100.6° |
| C9 | N1 | C2 | C3 | 171.1° | 140.6° |
| C9 | N1 | C8 | H9 | 53.3° | 21.9° |
| C9 | N1 | C8 | H10 | 68.1° | 100.6° |
| N1 | C9 | C10 | H11 | 2.8° | 31.3° |
| C9 | N1 | C2 | H23 | 53.7° | 21.7° |
| N5 | C28 | O6 | C24 | 179.5° | 180.0° |
| N5 | C28 | C24 | C25 | 3.1° | 17.6° |
| N5 | C28 | C24 | C23 | 131.7° | 137.7° |
| N5 | C28 | C24 | H20 | 113.8° | 102.4° |
| C28 | N5 | C27 | H39 | 99.7° | 101.2° |
| C28 | N5 | C27 | H40 | 140.4° | 139.4° |
| O6 | C28 | C24 | C25 | 176.4° | 162.3° |
| O6 | C28 | C24 | C23 | 47.8° | 42.2° |
| O6 | C28 | C24 | H20 | 66.7° | 77.6° |
| O6 | C28 | N5 | H27 | 5.4° | 2.2° |
| C28 | C24 | C25 | C23 | 124.9° | 120.1° |
| C28 | C24 | C25 | H20 | 117.1° | 120.0° |
| C28 | C24 | C23 | H20 | 114.7° | 119.8° |
| C28 | C24 | C23 | C17 | 169.5° | 68.6° |
| C24 | C28 | N5 | H27 | 174.0° | 177.8° |
| C28 | C24 | C23 | H35 | 70.0° | 51.5° |
| C28 | C24 | C23 | H36 | 49.0° | 171.4° |
| C28 | C24 | C25 | H37 | 158.1° | 70.9° |
| C28 | C24 | C25 | H38 | 82.4° | 168.7° |
| N1 | C8 | C4 | H9 | 119.3° | 118.8° |
| N1 | C8 | C4 | H10 | 119.3° | 118.8° |
| C8 | N1 | C2 | C1 | 113.1° | 79.2° |
| C8 | N1 | C2 | C3 | 9.0° | 39.6° |
| N1 | C8 | C4 | C5 | 62.6° | 39.5° |
| N1 | C8 | C4 | C3 | 2.7° | 23.8° |
| N1 | C8 | C4 | H2 | 141.7° | 163.5° |
| N1 | C8 | H9 | H10 | 122.1° | 122.5° |
| C8 | N1 | C2 | H23 | 126.4° | 158.5° |
| C2 | N1 | C8 | C4 | 7.5° | 39.5° |
| N1 | C2 | C1 | C3 | 116.8° | 115.2° |
| N1 | C2 | C1 | H23 | 121.1° | 122.3° |
| N1 | C2 | C3 | H23 | 118.0° | 118.8° |
| N1 | C2 | C1 | O1 | 36.6° | 14.2° |
| N1 | C2 | C3 | C4 | 6.8° | 23.8° |
| N1 | C2 | C1 | N3 | 140.5° | 165.8° |
| N1 | C2 | C3 | C5 | 57.9° | 39.5° |
| C2 | N1 | C8 | H9 | 126.8° | 158.3° |
| C2 | N1 | C8 | H10 | 111.8° | 79.2° |
| N1 | C2 | C3 | H25 | 144.2° | 163.5° |
| C8 | C4 | C5 | C6 | 16.6° | 16.1° |
| C8 | C4 | C3 | C2 | 2.5° | 0.0° |
| C8 | C4 | C5 | C3 | 96.0° | 91.5° |
| C8 | C4 | C5 | H2 | 155.6° | 156.7° |
| C8 | C4 | C3 | H2 | 139.1° | 137.8° |
| C8 | C4 | C5 | C7 | 158.7° | 160.8° |
| C4 | C8 | H9 | H10 | 122.1° | 122.3° |
| C8 | C4 | C3 | H25 | 139.8° | 137.8° |
| C25 | C24 | C23 | H20 | 118.0° | 119.9° |
| C25 | C24 | C23 | C17 | 63.2° | 171.0° |
| C24 | C25 | C26 | H21 | 55.9° | 172.7° |
| C24 | C25 | C26 | H22 | 176.3° | 52.4° |
| C25 | C24 | C23 | H35 | 57.3° | 68.9° |
| C25 | C24 | C23 | H36 | 176.3° | 51.0° |
| C24 | C25 | H37 | H38 | 119.2° | 120.5° |
| C24 | C23 | C17 | H35 | 120.5° | 120.0° |
| C24 | C23 | C17 | H36 | 120.5° | 120.0° |
| C24 | C23 | C17 | N3 | 66.3° | 176.6° |
| C24 | C23 | C17 | C18 | 174.5° | 63.4° |
| C24 | C23 | C17 | H15 | 51.9° | 56.6° |
| C24 | C23 | H35 | H36 | 118.5° | 119.9° |
| C23 | C24 | C25 | H37 | 76.9° | 49.2° |
| C23 | C24 | C25 | H38 | 42.6° | 71.3° |
| C6 | C5 | C3 | C2 | 11.4° | 16.1° |
| C6 | C5 | C4 | C3 | 112.6° | 107.6° |
| C6 | C5 | C4 | C7 | 142.1° | 144.8° |
| C6 | C5 | C3 | C7 | 145.3° | 144.7° |
| C6 | C5 | C4 | H2 | 139.0° | 140.6° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C6 | C5 | C7 | H6 | 180.0° | 154.0° |
| C6 | C5 | C7 | H7 | 60.0° | 85.9° |
| C6 | C5 | C7 | H8 | 60.0° | 34.0° |
| C6 | C5 | C3 | H25 | 146.5° | 140.6° |
| C1 | C2 | C3 | H23 | 122.2° | 122.4° |
| C2 | C1 | O1 | N3 | 177.0° | 180.0° |
| C1 | C2 | C3 | C4 | 113.0° | 94.9° |
| C1 | C2 | C3 | C5 | 177.7° | 158.2° |
| C2 | C1 | N3 | C17 | 175.4° | 175.0° |
| C2 | C1 | N3 | H1 | 4.7° | 5.0° |
| C1 | C2 | C3 | H25 | 24.4° | 44.7° |
| C3 | C2 | C1 | O1 | 80.2° | 101.0° |
| C2 | C3 | C5 | C4 | 94.1° | 91.6° |
| C2 | C3 | C4 | H25 | 137.2° | 137.8° |
| C3 | C2 | C1 | N3 | 102.7° | 79.0° |
| C2 | C3 | C5 | H25 | 157.9° | 156.7° |
| C2 | C3 | C5 | C7 | 156.7° | 160.8° |
| C2 | C3 | C4 | H2 | 136.5° | 137.8° |
| O1 | C1 | N3 | C17 | 7.7° | 5.0° |
| O1 | C1 | N3 | H1 | 172.3° | 175.0° |
| O1 | C1 | C2 | H23 | 157.6° | 136.5° |
| C5 | C4 | C3 | H2 | 108.6° | 108.1° |
| C4 | C5 | C3 | C7 | 109.2° | 107.6° |
| C4 | C5 | C6 | H3 | 180.0° | 111.4° |
| C4 | C5 | C6 | H4 | 60.0° | 128.6° |
| C4 | C5 | C6 | H5 | 60.0° | 8.6° |
| C4 | C5 | C7 | H6 | 36.6° | 8.6° |
| C4 | C5 | C7 | H7 | 156.6° | 128.6° |
| C4 | C5 | C7 | H8 | 83.4° | 111.4° |
| C5 | C4 | C8 | H9 | 56.7° | 79.3° |
| C5 | C4 | C8 | H10 | 178.1° | 158.3° |
| C5 | C4 | C3 | H25 | 107.9° | 108.1° |
| C3 | C4 | C8 | H9 | 122.0° | 142.6° |
| C3 | C4 | C8 | H10 | 116.6° | 95.0° |
| C4 | C3 | C2 | H23 | 124.8° | 142.7° |
| C1 | N3 | C17 | C23 | 118.6° | 89.4° |
| C1 | N3 | C17 | H1 | 180.0° | 180.0° |
| C1 | N3 | C17 | C18 | 113.8° | 150.6° |
| C1 | N3 | C17 | H15 | 0.9° | 30.6° |
| N3 | C1 | C2 | H23 | 19.4° | 43.5° |
| C23 | C17 | N3 | C18 | 127.6° | 120.0° |
| C23 | C17 | N3 | H15 | 117.7° | 120.0° |
| C23 | C17 | C18 | H15 | 122.6° | 120.0° |
| C23 | C17 | C18 | O4 | 167.9° | 60.0° |
| C23 | C17 | C18 | C19 | 74.8° | 180.0° |
| C23 | C17 | N3 | H1 | 61.4° | 90.6° |
| C17 | C23 | C24 | H20 | 54.7° | 51.2° |
| C23 | C17 | C18 | H34 | 45.7° | 60.0° |
| C17 | C23 | H35 | H36 | 118.5° | 120.1° |
| C3 | C5 | C6 | H3 | 109.9° | 179.3° |
| C3 | C5 | C6 | H4 | 10.1° | 59.4° |
| C3 | C5 | C6 | H5 | 130.1° | 60.7° |
| C3 | C5 | C7 | H6 | 31.9° | 60.7° |
| C3 | C5 | C7 | H7 | 88.1° | 59.4° |
| C3 | C5 | C7 | H8 | 151.9° | 179.4° |
| C5 | C3 | C2 | H23 | 60.1° | 79.4° |
| C7 | C5 | C4 | H2 | 3.1° | 4.2° |
| C7 | C5 | C6 | H3 | 36.2° | 34.0° |
| C7 | C5 | C6 | H4 | 156.2° | 85.9° |
| C7 | C5 | C6 | H5 | 83.8° | 154.0° |
| 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 | H25 | 1.2° | 4.1° |
| N3 | C17 | C18 | H15 | 115.4° | 119.9° |
| N3 | C17 | C18 | O4 | 45.9° | 60.1° |
| N3 | C17 | C18 | C19 | 163.2° | 60.0° |
| N3 | C17 | C18 | H34 | 76.3° | 180.0° |
| N3 | C17 | C23 | H35 | 173.2° | 56.6° |
| N3 | C17 | C23 | H36 | 54.1° | 63.5° |
| C17 | C18 | O4 | C19 | 118.6° | 120.1° |
| C17 | C18 | O4 | H34 | 121.2° | 120.0° |
| C17 | C18 | C19 | H34 | 120.3° | 120.0° |
| C17 | C18 | C19 | O5 | 64.1° | 115.0° |
| C17 | C18 | C19 | N4 | 113.3° | 65.0° |
| C18 | C17 | N3 | H1 | 66.2° | 29.4° |
| C17 | C18 | O4 | H26 | 180.0° | 60.0° |
| C18 | C17 | C23 | H35 | 54.0° | 176.6° |
| C18 | C17 | C23 | H36 | 65.1° | 56.6° |
| O4 | C18 | C19 | H34 | 121.1° | 120.0° |
| O4 | C18 | C19 | O5 | 177.3° | 5.1° |
| O4 | C18 | C19 | N4 | 5.2° | 175.0° |
| O4 | C18 | C17 | H15 | 69.5° | 180.0° |
| C18 | C19 | O5 | N4 | 177.4° | 179.9° |
| C18 | C19 | N4 | C20 | 1.0° | 180.0° |
| C18 | C19 | N4 | C22 | 177.8° | 0.0° |
| C19 | C18 | C17 | H15 | 47.7° | 60.0° |
| C19 | C18 | O4 | H26 | 61.4° | 60.0° |
| O5 | C19 | N4 | C20 | 178.4° | 0.0° |
| O5 | C19 | N4 | C22 | 0.4° | 180.0° |
| O5 | C19 | C18 | H34 | 56.2° | 125.0° |
| C19 | N4 | C20 | C22 | 179.1° | 180.0° |
| C19 | N4 | C20 | C21 | 160.0° | 155.4° |
| C19 | N4 | C22 | C21 | 160.1° | 155.4° |
| C19 | N4 | C20 | H16 | 84.0° | 41.0° |
| C19 | N4 | C20 | H17 | 44.0° | 90.3° |
| C19 | N4 | C22 | H18 | 44.1° | 90.3° |
| C19 | N4 | C22 | H19 | 83.9° | 41.1° |
| N4 | C19 | C18 | H34 | 126.4° | 55.0° |
| F5 | C21 | C20 | N4 | 98.1° | 90.9° |
| F5 | C21 | C22 | N4 | 99.0° | 90.7° |
| F5 | C21 | C20 | C22 | 116.4° | 114.4° |
| F5 | C21 | C20 | F4 | 128.4° | 131.2° |
| F5 | C21 | C22 | F4 | 124.6° | 131.4° |
| F5 | C21 | C20 | H16 | 146.0° | 23.4° |
| F5 | C21 | C20 | H17 | 17.9° | 154.8° |
| F5 | C21 | C22 | H18 | 17.0° | 155.0° |
| F5 | C21 | C22 | H19 | 145.0° | 23.8° |
| N4 | C20 | C21 | H16 | 115.9° | 114.3° |
| N4 | C20 | C21 | H17 | 116.0° | 114.3° |
| C20 | N4 | C22 | C21 | 19.1° | 24.6° |
| N4 | C20 | C21 | F4 | 133.6° | 138.0° |
| N4 | C20 | H16 | H17 | 130.7° | 131.8° |
| C20 | N4 | C22 | H18 | 135.1° | 89.7° |
| C20 | N4 | C22 | H19 | 96.9° | 138.9° |
| N4 | C22 | C21 | H18 | 116.0° | 114.3° |
| N4 | C22 | C21 | H19 | 116.0° | 114.5° |
| N4 | C22 | C21 | F4 | 136.4° | 137.9° |
| C22 | N4 | C20 | H16 | 96.9° | 139.0° |
| C22 | N4 | C20 | H17 | 135.0° | 89.7° |
| N4 | C22 | H18 | H19 | 130.6° | 131.9° |
| C20 | C21 | C22 | F4 | 118.0° | 114.3° |
| C21 | C20 | H16 | H17 | 130.7° | 131.7° |
| C20 | C21 | C22 | H18 | 134.3° | 90.7° |
| C20 | C21 | C22 | H19 | 97.7° | 138.0° |
| C22 | C21 | C20 | H16 | 97.7° | 137.9° |
| C22 | C21 | C20 | H17 | 134.3° | 90.8° |
| C21 | C22 | H18 | H19 | 130.6° | 131.6° |
| F4 | C21 | C20 | H16 | 17.6° | 107.7° |
| F4 | C21 | C20 | H17 | 110.5° | 23.6° |
| F4 | C21 | C22 | H18 | 107.6° | 23.6° |
| F4 | C21 | C22 | H19 | 20.4° | 107.6° |
| H1 | N3 | C17 | H15 | 179.1° | 149.4° |
| H2 | C4 | C8 | H9 | 99.0° | 77.7° |
| H2 | C4 | C8 | H10 | 22.4° | 44.7° |
| H2 | C4 | C3 | H25 | 0.7° | 0.0° |
| H3 | C6 | H4 | H5 | 120.0° | 120.0° |
| H6 | C7 | H7 | H8 | 120.0° | 120.0° |
| H11 | C10 | N2 | H24 | 170.7° | 145.0° |
| H12 | C13 | H13 | H14 | 119.9° | 119.9° |
| H15 | C17 | C18 | H34 | 168.3° | 60.0° |
| H15 | C17 | C23 | H35 | 68.5° | 63.4° |
| H15 | C17 | C23 | H36 | 172.4° | 176.6° |
| H20 | C24 | C23 | H35 | 175.2° | 171.2° |
| H20 | C24 | C23 | H36 | 65.7° | 68.8° |
| H20 | C24 | C25 | H37 | 41.0° | 169.1° |
| H20 | C24 | C25 | H38 | 160.5° | 48.6° |
| H21 | C26 | C25 | H37 | 64.3° | 67.5° |
| H21 | C26 | C25 | H38 | 176.2° | 53.0° |
| H21 | C26 | C27 | H39 | 173.8° | 50.2° |
| H21 | C26 | C27 | H40 | 53.9° | 69.2° |
| H22 | C26 | C25 | H37 | 56.1° | 172.2° |
| H22 | C26 | C25 | H38 | 63.4° | 67.3° |
| H22 | C26 | C27 | H39 | 53.4° | 170.6° |
| H22 | C26 | C27 | H40 | 66.5° | 51.2° |
| H23 | C2 | C3 | H25 | 97.9° | 77.7° |
| H26 | O4 | C18 | H34 | 58.8° | 180.0° |
| H27 | N5 | C27 | H39 | 80.3° | 78.7° |
| H27 | N5 | C27 | H40 | 39.6° | 40.7° |
| H28 | C12 | H29 | H30 | 120.0° | 119.9° |
| H31 | C14 | H32 | H33 | 120.0° | 120.0° |
