A1B7A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C7 | sing | 1.40Å | 1.33Å | |
| C7 | F3 | sing | 1.40Å | 1.31Å | |
| C7 | F1 | sing | 1.40Å | 1.31Å | |
| C7 | C6 | sing | 1.51Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C6 | O1 | doub | 1.21Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C2 | C5 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C8 | sing | 1.51Å | 1.52Å | |
| N4 | C18 | sing | 1.47Å | 1.46Å | |
| N4 | C19 | sing | 1.35Å | 1.32Å | |
| C18 | C17 | sing | 1.55Å | 1.51Å | |
| O2 | C8 | doub | 1.21Å | 1.21Å | |
| C8 | N2 | sing | 1.35Å | 1.33Å | |
| C19 | O4 | doub | 1.21Å | 1.24Å | |
| C19 | C16 | sing | 1.51Å | 1.53Å | |
| C17 | C16 | sing | 1.55Å | 1.53Å | |
| N2 | C9 | sing | 1.47Å | 1.47Å | |
| N2 | C12 | sing | 1.48Å | 1.45Å | |
| C9 | C10 | sing | 1.54Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.54Å | 1.52Å | |
| O3 | C13 | doub | 1.21Å | 1.22Å | |
| C10 | C28 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.54Å | 1.50Å | |
| C13 | N3 | sing | 1.35Å | 1.34Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C28 | C11 | sing | 1.53Å | 1.51Å | |
| C28 | C30 | sing | 1.53Å | 1.51Å | |
| N3 | C14 | sing | 1.46Å | 1.46Å | |
| C14 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | O5 | sing | 1.43Å | 1.23Å | |
| C20 | C21 | sing | 1.51Å | 1.40Å | |
| C21 | N5 | doub | 1.28Å | 1.33Å | Aromatic |
| C21 | S1 | sing | 1.71Å | 1.75Å | Aromatic |
| N5 | C22 | sing | 1.35Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.41Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.42Å | Aromatic |
| S1 | C27 | sing | 1.76Å | 1.74Å | Aromatic |
| C23 | C24 | sing | 1.37Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | I1 | sing | 2.10Å | 2.12Å | |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| N4 | H26 | sing | 0.97Å | 1.00Å | |
| C23 | H27 | sing | 1.08Å | 1.08Å | |
| C25 | H28 | sing | 1.08Å | 1.08Å | |
| C26 | H29 | sing | 1.08Å | 1.08Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.09Å | 1.10Å | |
| C29 | H32 | sing | 1.09Å | 1.10Å | |
| C30 | H33 | sing | 1.09Å | 1.10Å | |
| C30 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| O5 | H37 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C7 | F3 | 99.5° | 109.5° |
| F2 | C7 | F1 | 106.6° | 109.5° |
| F2 | C7 | C6 | 120.1° | 109.5° |
| F3 | C7 | F1 | 104.4° | 109.5° |
| F3 | C7 | C6 | 110.0° | 109.5° |
| F1 | C7 | C6 | 114.1° | 109.4° |
| C7 | C6 | O1 | 120.0° | 120.0° |
| C7 | C6 | N1 | 114.5° | 120.0° |
| C3 | C2 | C1 | 108.7° | 109.4° |
| C3 | C2 | C5 | 111.8° | 109.5° |
| C3 | C2 | C4 | 108.1° | 109.5° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.4° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| O1 | C6 | N1 | 125.5° | 120.0° |
| C6 | N1 | C5 | 121.7° | 120.0° |
| C6 | N1 | H11 | 119.1° | 120.0° |
| C1 | C2 | C5 | 112.3° | 109.5° |
| C1 | C2 | C4 | 111.3° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| N1 | C5 | C2 | 115.3° | 109.5° |
| N1 | C5 | C8 | 106.9° | 109.5° |
| N1 | C5 | H5 | 107.8° | 109.4° |
| C5 | N1 | H11 | 119.1° | 119.9° |
| C5 | C2 | C4 | 104.6° | 109.5° |
| C2 | C5 | C8 | 112.5° | 109.5° |
| C2 | C5 | H5 | 106.9° | 109.5° |
| C2 | C4 | H1 | 109.5° | 109.5° |
| C2 | C4 | H2 | 109.5° | 109.5° |
| C2 | C4 | H3 | 109.5° | 109.5° |
| C5 | C8 | O2 | 120.5° | 120.0° |
| C5 | C8 | N2 | 117.1° | 120.0° |
| C8 | C5 | H5 | 107.1° | 109.5° |
| C18 | N4 | C19 | 114.8° | 111.3° |
| N4 | C18 | C17 | 102.7° | 105.4° |
| N4 | C18 | H24 | 111.1° | 110.2° |
| N4 | C18 | H25 | 111.1° | 110.3° |
| C18 | N4 | H26 | 122.6° | 124.3° |
| N4 | C19 | O4 | 122.9° | 124.9° |
| N4 | C19 | C16 | 104.6° | 109.9° |
| C19 | N4 | H26 | 122.6° | 124.3° |
| C18 | C17 | C16 | 102.7° | 101.8° |
| C18 | C17 | H22 | 111.1° | 111.0° |
| C18 | C17 | H23 | 111.1° | 111.0° |
| C17 | C18 | H24 | 111.1° | 110.3° |
| C17 | C18 | H25 | 111.2° | 110.3° |
| O2 | C8 | N2 | 122.4° | 120.0° |
| C8 | N2 | C9 | 127.5° | 127.8° |
| C8 | N2 | C12 | 119.1° | 127.4° |
| O4 | C19 | C16 | 132.0° | 125.1° |
| C19 | C16 | C17 | 101.0° | 104.3° |
| C19 | C16 | C15 | 142.2° | 110.5° |
| C19 | C16 | H21 | 104.8° | 110.5° |
| C17 | C16 | C15 | 93.6° | 110.5° |
| C17 | C16 | H21 | 104.8° | 110.5° |
| C16 | C17 | H22 | 111.2° | 111.0° |
| C16 | C17 | H23 | 111.1° | 111.0° |
| C9 | N2 | C12 | 113.4° | 104.8° |
| N2 | C9 | C10 | 104.5° | 105.0° |
| N2 | C9 | H7 | 110.7° | 109.1° |
| N2 | C9 | H8 | 110.7° | 111.4° |
| N2 | C12 | C13 | 110.4° | 110.4° |
| N2 | C12 | C11 | 105.2° | 104.6° |
| N2 | C12 | H10 | 110.4° | 110.5° |
| C9 | C10 | C28 | 117.5° | 118.1° |
| C9 | C10 | C11 | 108.6° | 105.0° |
| C10 | C9 | H7 | 110.7° | 110.4° |
| C10 | C9 | H8 | 110.7° | 110.4° |
| C9 | C10 | H9 | 118.7° | 117.6° |
| C16 | C15 | C14 | 126.7° | 109.5° |
| C16 | C15 | H19 | 105.0° | 109.4° |
| C16 | C15 | H20 | 105.0° | 109.5° |
| C15 | C16 | H21 | 104.8° | 110.5° |
| C29 | C28 | C10 | 119.9° | 117.5° |
| C29 | C28 | C11 | 122.4° | 117.5° |
| C29 | C28 | C30 | 111.8° | 115.5° |
| C28 | C29 | H30 | 109.5° | 109.5° |
| C28 | C29 | H31 | 109.5° | 109.5° |
| C28 | C29 | H32 | 109.5° | 109.4° |
| C13 | C12 | C11 | 111.8° | 110.4° |
| C12 | C13 | O3 | 120.7° | 120.0° |
| C12 | C13 | N3 | 112.3° | 120.0° |
| C13 | C12 | H10 | 109.5° | 110.4° |
| C12 | C11 | C10 | 107.5° | 104.9° |
| C12 | C11 | C28 | 119.9° | 118.9° |
| C12 | C11 | H6 | 118.0° | 117.6° |
| C11 | C12 | H10 | 109.5° | 110.4° |
| O3 | C13 | N3 | 127.0° | 120.0° |
| C28 | C10 | C11 | 60.0° | 59.7° |
| C10 | C28 | C11 | 59.6° | 60.6° |
| C10 | C28 | C30 | 117.4° | 117.5° |
| C28 | C10 | H9 | 118.7° | 119.5° |
| C10 | C11 | C28 | 60.4° | 59.7° |
| C10 | C11 | H6 | 118.4° | 121.8° |
| C11 | C10 | H9 | 119.0° | 123.1° |
| C13 | N3 | C14 | 132.9° | 120.0° |
| C13 | N3 | H15 | 113.5° | 120.0° |
| C15 | C14 | N3 | 110.6° | 109.5° |
| C15 | C14 | C20 | 110.0° | 109.5° |
| C15 | C14 | H4 | 108.5° | 109.5° |
| C14 | C15 | H19 | 105.0° | 109.5° |
| C14 | C15 | H20 | 105.0° | 109.4° |
| C11 | C28 | C30 | 116.6° | 117.5° |
| C28 | C11 | H6 | 118.2° | 119.6° |
| C28 | C30 | H33 | 109.5° | 109.5° |
| C28 | C30 | H34 | 109.5° | 109.4° |
| C28 | C30 | H35 | 109.5° | 109.5° |
| N3 | C14 | C20 | 109.9° | 109.4° |
| N3 | C14 | H4 | 109.3° | 109.5° |
| C14 | N3 | H15 | 113.6° | 120.1° |
| C14 | C20 | O5 | 117.6° | 109.5° |
| C14 | C20 | C21 | 118.9° | 109.5° |
| C20 | C14 | H4 | 108.5° | 109.4° |
| C14 | C20 | H36 | 95.7° | 109.5° |
| O5 | C20 | C21 | 119.8° | 109.4° |
| O5 | C20 | H36 | 97.1° | 109.5° |
| C20 | O5 | H37 | 109.5° | 114.0° |
| C20 | C21 | N5 | 118.4° | 124.2° |
| C20 | C21 | S1 | 127.5° | 124.2° |
| C21 | C20 | H36 | 96.2° | 109.4° |
| N5 | C21 | S1 | 114.0° | 111.6° |
| C21 | N5 | C22 | 112.5° | 117.9° |
| C21 | S1 | C27 | 90.3° | 90.8° |
| N5 | C22 | C23 | 127.5° | 129.7° |
| N5 | C22 | C27 | 112.9° | 111.8° |
| C23 | C22 | C27 | 119.6° | 118.5° |
| C22 | C23 | C24 | 117.6° | 120.3° |
| C22 | C23 | H27 | 121.2° | 119.8° |
| C22 | C27 | S1 | 110.2° | 108.0° |
| C22 | C27 | C26 | 121.5° | 120.4° |
| S1 | C27 | C26 | 128.3° | 131.6° |
| C23 | C24 | I1 | 119.3° | 119.7° |
| C23 | C24 | C25 | 123.2° | 120.6° |
| C24 | C23 | H27 | 121.2° | 119.9° |
| C27 | C26 | C25 | 118.3° | 120.1° |
| C27 | C26 | H29 | 120.9° | 120.0° |
| I1 | C24 | C25 | 117.4° | 119.7° |
| C24 | C25 | C26 | 119.7° | 120.1° |
| C24 | C25 | H28 | 120.1° | 120.0° |
| C26 | C25 | H28 | 120.1° | 120.0° |
| C25 | C26 | H29 | 120.8° | 119.9° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H1 | C4 | H3 | 109.4° | 109.4° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H7 | C9 | H8 | 109.5° | 110.4° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H12 | C3 | H14 | 109.5° | 109.6° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H18 | 109.4° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.4° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 110.8° |
| H24 | C18 | H25 | 109.5° | 110.3° |
| H30 | C29 | H31 | 109.5° | 109.5° |
| H30 | C29 | H32 | 109.4° | 109.5° |
| H31 | C29 | H32 | 109.4° | 109.5° |
| H33 | C30 | H34 | 109.5° | 109.5° |
| H33 | C30 | H35 | 109.5° | 109.5° |
| H34 | C30 | H35 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C7 | F3 | F1 | 110.0° | 120.0° |
| F2 | C7 | F3 | C6 | 127.1° | 120.0° |
| F2 | C7 | F1 | C6 | 135.1° | 120.0° |
| F2 | C7 | C6 | O1 | 82.0° | 120.0° |
| F2 | C7 | C6 | N1 | 97.8° | 60.0° |
| F3 | C7 | F1 | C6 | 120.1° | 120.0° |
| F3 | C7 | C6 | O1 | 163.5° | 0.0° |
| F3 | C7 | C6 | N1 | 16.7° | 180.0° |
| F1 | C7 | C6 | O1 | 46.5° | 120.0° |
| F1 | C7 | C6 | N1 | 133.7° | 60.0° |
| C7 | C6 | O1 | N1 | 179.8° | 180.0° |
| C7 | C6 | N1 | C5 | 175.0° | 180.0° |
| C7 | C6 | N1 | H11 | 5.0° | 0.0° |
| C3 | C2 | C1 | C5 | 124.2° | 120.0° |
| C3 | C2 | C1 | C4 | 118.9° | 120.0° |
| C3 | C2 | C5 | N1 | 69.0° | 176.3° |
| C3 | C2 | C5 | C4 | 116.7° | 120.0° |
| C3 | C2 | C5 | C8 | 168.1° | 56.3° |
| C3 | C2 | C4 | H1 | 180.0° | 60.0° |
| C3 | C2 | C4 | H2 | 60.0° | 180.0° |
| C3 | C2 | C4 | H3 | 60.0° | 60.0° |
| C3 | C2 | C5 | H5 | 50.8° | 63.7° |
| C2 | C3 | H12 | H13 | 120.0° | 119.9° |
| C2 | C3 | H12 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H14 | 120.0° | 119.9° |
| C3 | C2 | C1 | H16 | 180.0° | 60.0° |
| C3 | C2 | C1 | H17 | 60.0° | 180.0° |
| C3 | C2 | C1 | H18 | 60.0° | 60.0° |
| O1 | C6 | N1 | C5 | 5.2° | 0.0° |
| O1 | C6 | N1 | H11 | 174.8° | 180.0° |
| C6 | N1 | C5 | H11 | 180.0° | 180.0° |
| C6 | N1 | C5 | C2 | 112.9° | 85.0° |
| C6 | N1 | C5 | C8 | 121.3° | 155.0° |
| C6 | N1 | C5 | H5 | 6.4° | 35.0° |
| C1 | C2 | C5 | N1 | 53.4° | 56.4° |
| C1 | C2 | C5 | C4 | 120.9° | 120.0° |
| C1 | C2 | C5 | C8 | 69.4° | 63.6° |
| C1 | C2 | C4 | H1 | 60.7° | 180.0° |
| C1 | C2 | C4 | H2 | 179.3° | 60.0° |
| C1 | C2 | C4 | H3 | 59.3° | 59.9° |
| C1 | C2 | C5 | H5 | 173.2° | 176.3° |
| C1 | C2 | C3 | H12 | 180.0° | 63.1° |
| C1 | C2 | C3 | H13 | 60.0° | 176.9° |
| C1 | C2 | C3 | H14 | 60.0° | 57.0° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H18 | 120.0° | 120.1° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| N1 | C5 | C2 | C8 | 122.9° | 120.0° |
| N1 | C5 | C2 | H5 | 119.8° | 120.0° |
| N1 | C5 | C2 | C4 | 174.3° | 63.6° |
| N1 | C5 | C8 | H5 | 115.3° | 120.0° |
| N1 | C5 | C8 | O2 | 63.2° | 28.9° |
| N1 | C5 | C8 | N2 | 117.2° | 151.2° |
| C2 | C5 | C8 | H5 | 117.2° | 120.0° |
| C2 | C5 | C8 | O2 | 64.2° | 91.1° |
| C2 | C5 | C8 | N2 | 115.3° | 88.9° |
| C5 | C2 | C4 | H1 | 60.8° | 60.0° |
| C5 | C2 | C4 | H2 | 59.2° | 60.0° |
| C5 | C2 | C4 | H3 | 179.3° | 180.0° |
| C2 | C5 | N1 | H11 | 67.1° | 95.0° |
| C5 | C2 | C3 | H12 | 55.5° | 56.9° |
| C5 | C2 | C3 | H13 | 64.5° | 63.1° |
| C5 | C2 | C3 | H14 | 175.5° | 176.9° |
| C5 | C2 | C1 | H16 | 55.8° | 180.0° |
| C5 | C2 | C1 | H17 | 175.8° | 60.0° |
| C5 | C2 | C1 | H18 | 64.2° | 60.0° |
| C4 | C2 | C5 | C8 | 51.4° | 176.4° |
| C2 | C4 | H1 | H2 | 120.0° | 120.0° |
| C2 | C4 | H1 | H3 | 120.0° | 120.1° |
| C2 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | C2 | C5 | H5 | 65.9° | 56.3° |
| C4 | C2 | C3 | H12 | 59.1° | 176.9° |
| C4 | C2 | C3 | H13 | 179.1° | 56.9° |
| C4 | C2 | C3 | H14 | 60.9° | 63.0° |
| C4 | C2 | C1 | H16 | 61.1° | 60.0° |
| C4 | C2 | C1 | H17 | 58.9° | 60.1° |
| C4 | C2 | C1 | H18 | 178.9° | 180.0° |
| C5 | C8 | O2 | N2 | 179.6° | 180.0° |
| C5 | C8 | N2 | C9 | 2.5° | 4.5° |
| C5 | C8 | N2 | C12 | 177.8° | 174.0° |
| C8 | C5 | N1 | H11 | 58.7° | 25.0° |
| C18 | N4 | C19 | H26 | 180.0° | 180.0° |
| N4 | C18 | C17 | H24 | 118.9° | 118.9° |
| N4 | C18 | C17 | H25 | 118.9° | 119.1° |
| C18 | N4 | C19 | O4 | 168.6° | 179.5° |
| C18 | N4 | C19 | C16 | 18.5° | 0.4° |
| N4 | C18 | C17 | C16 | 26.2° | 25.4° |
| N4 | C18 | C17 | H22 | 92.7° | 92.7° |
| N4 | C18 | C17 | H23 | 145.2° | 143.6° |
| N4 | C18 | H24 | H25 | 123.2° | 122.0° |
| C19 | N4 | C18 | C17 | 5.2° | 17.0° |
| N4 | C19 | O4 | C16 | 170.7° | 179.8° |
| N4 | C19 | C16 | C17 | 33.7° | 16.3° |
| N4 | C19 | C16 | C15 | 144.6° | 102.4° |
| N4 | C19 | C16 | H21 | 74.9° | 135.1° |
| C19 | N4 | C18 | H24 | 124.0° | 136.0° |
| C19 | N4 | C18 | H25 | 113.8° | 102.0° |
| C18 | C17 | C16 | C19 | 36.2° | 24.9° |
| C18 | C17 | C16 | H22 | 118.9° | 118.1° |
| C18 | C17 | C16 | H23 | 118.9° | 118.2° |
| C18 | C17 | C16 | C15 | 178.8° | 93.8° |
| C18 | C17 | C16 | H21 | 72.4° | 143.6° |
| C18 | C17 | H22 | H23 | 123.1° | 123.8° |
| C17 | C18 | H24 | H25 | 123.2° | 122.0° |
| C17 | C18 | N4 | H26 | 174.9° | 163.0° |
| O2 | C8 | N2 | C9 | 177.9° | 175.4° |
| O2 | C8 | N2 | C12 | 1.8° | 6.0° |
| O2 | C8 | C5 | H5 | 178.6° | 148.8° |
| C8 | N2 | C9 | C12 | 179.7° | 178.8° |
| C8 | N2 | C9 | C10 | 172.2° | 140.5° |
| C8 | N2 | C12 | C13 | 69.1° | 101.2° |
| C8 | N2 | C12 | C11 | 170.2° | 139.9° |
| N2 | C8 | C5 | H5 | 1.8° | 31.2° |
| C8 | N2 | C9 | H7 | 53.0° | 101.2° |
| C8 | N2 | C9 | H8 | 68.6° | 20.9° |
| C8 | N2 | C12 | H10 | 52.1° | 21.1° |
| O4 | C19 | C16 | C17 | 154.3° | 163.8° |
| O4 | C19 | C16 | C15 | 43.5° | 77.4° |
| O4 | C19 | C16 | H21 | 97.0° | 45.1° |
| O4 | C19 | N4 | H26 | 11.4° | 0.5° |
| C19 | C16 | C17 | C15 | 145.0° | 118.7° |
| C19 | C16 | C17 | H21 | 108.7° | 118.7° |
| C19 | C16 | C15 | H21 | 140.5° | 122.5° |
| C19 | C16 | C15 | C14 | 31.5° | 70.1° |
| C19 | C16 | C15 | H19 | 90.8° | 170.0° |
| C19 | C16 | C15 | H20 | 153.8° | 49.9° |
| C19 | C16 | C17 | H22 | 82.7° | 93.3° |
| C19 | C16 | C17 | H23 | 155.1° | 143.0° |
| C16 | C19 | N4 | H26 | 161.5° | 179.7° |
| C17 | C16 | C15 | H21 | 106.3° | 122.6° |
| C17 | C16 | C15 | C14 | 144.6° | 175.0° |
| C17 | C16 | C15 | H19 | 22.4° | 55.1° |
| C17 | C16 | C15 | H20 | 93.0° | 65.0° |
| C16 | C17 | H22 | H23 | 123.1° | 123.8° |
| C16 | C17 | C18 | H24 | 145.1° | 144.4° |
| C16 | C17 | C18 | H25 | 92.7° | 93.7° |
| N2 | C9 | C10 | H7 | 119.2° | 117.5° |
| N2 | C9 | C10 | H8 | 119.2° | 120.2° |
| C9 | N2 | C12 | C13 | 111.2° | 79.9° |
| C9 | N2 | C12 | C11 | 9.5° | 38.9° |
| N2 | C9 | C10 | C28 | 63.0° | 40.8° |
| N2 | C9 | C10 | C11 | 2.2° | 22.6° |
| N2 | C9 | H7 | H8 | 122.3° | 122.7° |
| N2 | C9 | C10 | H9 | 142.3° | 163.7° |
| C9 | N2 | C12 | H10 | 127.6° | 157.7° |
| C12 | N2 | C9 | C10 | 7.5° | 38.4° |
| N2 | C12 | C13 | C11 | 116.7° | 115.2° |
| N2 | C12 | C13 | H10 | 121.8° | 122.4° |
| N2 | C12 | C11 | H10 | 118.7° | 118.8° |
| N2 | C12 | C13 | O3 | 33.0° | 12.1° |
| N2 | C12 | C11 | C10 | 7.6° | 23.9° |
| N2 | C12 | C13 | N3 | 148.1° | 167.9° |
| N2 | C12 | C11 | C28 | 57.8° | 39.4° |
| N2 | C12 | C11 | H6 | 144.6° | 162.9° |
| C12 | N2 | C9 | H7 | 126.7° | 80.0° |
| C12 | N2 | C9 | H8 | 111.7° | 157.9° |
| C9 | C10 | C28 | C29 | 15.7° | 16.1° |
| C9 | C10 | C11 | C12 | 3.3° | 0.9° |
| C9 | C10 | C28 | C11 | 96.6° | 91.6° |
| C9 | C10 | C28 | H9 | 154.7° | 155.1° |
| C9 | C10 | C11 | H9 | 140.0° | 138.4° |
| C9 | C10 | C28 | C30 | 157.2° | 160.8° |
| C9 | C10 | C11 | H6 | 140.2° | 137.8° |
| C10 | C9 | H7 | H8 | 122.3° | 122.3° |
| C16 | C15 | C14 | H19 | 122.3° | 120.0° |
| C16 | C15 | C14 | H20 | 122.3° | 120.0° |
| C16 | C15 | C14 | N3 | 108.6° | 174.3° |
| C16 | C15 | C14 | C20 | 129.9° | 65.7° |
| C16 | C15 | C14 | H4 | 11.3° | 54.3° |
| C16 | C15 | H19 | H20 | 112.3° | 120.1° |
| C15 | C16 | C17 | H22 | 62.3° | 148.0° |
| C15 | C16 | C17 | H23 | 59.9° | 24.3° |
| C29 | C28 | C11 | C12 | 14.1° | 16.6° |
| C29 | C28 | C10 | C11 | 112.3° | 107.7° |
| C29 | C28 | C10 | C30 | 141.4° | 144.7° |
| C29 | C28 | C11 | C30 | 144.1° | 144.7° |
| C29 | C28 | C11 | H6 | 143.4° | 140.6° |
| C29 | C28 | C10 | H9 | 139.0° | 139.0° |
| C28 | C29 | H30 | H31 | 120.0° | 120.0° |
| C28 | C29 | H30 | H32 | 120.0° | 119.9° |
| C28 | C29 | H31 | H32 | 120.0° | 119.9° |
| C29 | C28 | C30 | H33 | 180.0° | 154.0° |
| C29 | C28 | C30 | H34 | 60.0° | 86.0° |
| C29 | C28 | C30 | H35 | 60.0° | 34.0° |
| C13 | C12 | C11 | H10 | 121.5° | 122.4° |
| C12 | C13 | O3 | N3 | 178.7° | 180.0° |
| C13 | C12 | C11 | C10 | 112.3° | 94.9° |
| C13 | C12 | C11 | C28 | 177.7° | 158.2° |
| C12 | C13 | N3 | C14 | 165.5° | 175.0° |
| C13 | C12 | C11 | H6 | 24.8° | 44.1° |
| C12 | C13 | N3 | H15 | 14.5° | 5.1° |
| C11 | C12 | C13 | O3 | 83.7° | 103.1° |
| C12 | C11 | C28 | C10 | 94.1° | 91.1° |
| C12 | C11 | C10 | H6 | 136.9° | 136.8° |
| C11 | C12 | C13 | N3 | 95.1° | 76.9° |
| C12 | C11 | C28 | H6 | 157.5° | 157.2° |
| C12 | C11 | C28 | C30 | 158.2° | 161.3° |
| C12 | C11 | C10 | H9 | 136.7° | 137.5° |
| O3 | C13 | N3 | C14 | 15.7° | 5.1° |
| O3 | C13 | C12 | H10 | 154.8° | 134.5° |
| O3 | C13 | N3 | H15 | 164.3° | 174.9° |
| C28 | C10 | C11 | H9 | 108.3° | 107.5° |
| C10 | C28 | C11 | C30 | 107.7° | 107.7° |
| C28 | C10 | C11 | H6 | 108.1° | 108.1° |
| C28 | C10 | C9 | H7 | 56.2° | 158.2° |
| C28 | C10 | C9 | H8 | 177.8° | 79.5° |
| C10 | C28 | C29 | H30 | 180.0° | 111.3° |
| C10 | C28 | C29 | H31 | 60.0° | 128.6° |
| C10 | C28 | C29 | H32 | 60.0° | 8.6° |
| C10 | C28 | C30 | H33 | 35.6° | 8.6° |
| C10 | C28 | C30 | H34 | 155.6° | 128.7° |
| C10 | C28 | C30 | H35 | 84.4° | 111.4° |
| C11 | C10 | C9 | H7 | 121.4° | 94.9° |
| C11 | C10 | C9 | H8 | 117.0° | 142.8° |
| C10 | C11 | C12 | H10 | 126.3° | 142.7° |
| C13 | N3 | C14 | C15 | 20.6° | 88.2° |
| C13 | N3 | C14 | H15 | 180.0° | 179.9° |
| C13 | N3 | C14 | C20 | 101.1° | 151.8° |
| C13 | N3 | C14 | H4 | 140.0° | 31.8° |
| N3 | C13 | C12 | H10 | 26.4° | 45.5° |
| C15 | C14 | N3 | C20 | 121.7° | 120.0° |
| C15 | C14 | N3 | H4 | 119.4° | 120.1° |
| C15 | C14 | C20 | H4 | 118.6° | 120.0° |
| C15 | C14 | C20 | O5 | 57.3° | 55.0° |
| C15 | C14 | C20 | C21 | 101.2° | 175.0° |
| C15 | C14 | N3 | H15 | 159.4° | 91.7° |
| C14 | C15 | H19 | H20 | 112.3° | 120.0° |
| C14 | C15 | C16 | H21 | 109.0° | 52.5° |
| C15 | C14 | C20 | H36 | 158.4° | 65.0° |
| C28 | C11 | C12 | H10 | 60.8° | 79.4° |
| C11 | C28 | C29 | H30 | 109.0° | 179.4° |
| C11 | C28 | C29 | H31 | 11.0° | 59.3° |
| C11 | C28 | C29 | H32 | 131.0° | 60.7° |
| C11 | C28 | C30 | H33 | 32.2° | 60.6° |
| C11 | C28 | C30 | H34 | 87.8° | 59.4° |
| C11 | C28 | C30 | H35 | 152.2° | 179.3° |
| C30 | C28 | C11 | H6 | 0.7° | 4.1° |
| C30 | C28 | C10 | H9 | 2.5° | 5.7° |
| C30 | C28 | C29 | H30 | 36.6° | 34.0° |
| C30 | C28 | C29 | H31 | 156.6° | 86.1° |
| C30 | C28 | C29 | H32 | 83.4° | 154.0° |
| C28 | C30 | H33 | H34 | 120.0° | 120.0° |
| C28 | C30 | H33 | H35 | 120.0° | 120.1° |
| C28 | C30 | H34 | H35 | 120.0° | 120.0° |
| N3 | C14 | C20 | H4 | 119.4° | 120.0° |
| N3 | C14 | C20 | O5 | 179.3° | 65.0° |
| N3 | C14 | C20 | C21 | 20.7° | 55.0° |
| N3 | C14 | C15 | H19 | 13.7° | 65.7° |
| N3 | C14 | C15 | H20 | 129.1° | 54.4° |
| N3 | C14 | C20 | H36 | 79.6° | 175.0° |
| C14 | C20 | O5 | C21 | 158.3° | 120.0° |
| C14 | C20 | O5 | H36 | 100.3° | 120.1° |
| C14 | C20 | C21 | H36 | 100.1° | 120.0° |
| C14 | C20 | C21 | N5 | 93.1° | 104.9° |
| C14 | C20 | C21 | S1 | 85.8° | 74.7° |
| C20 | C14 | N3 | H15 | 78.9° | 28.3° |
| C20 | C14 | C15 | H19 | 107.9° | 54.3° |
| C20 | C14 | C15 | H20 | 7.6° | 174.3° |
| C14 | C20 | O5 | H37 | 180.0° | 60.0° |
| O5 | C20 | C21 | H36 | 101.9° | 120.0° |
| O5 | C20 | C21 | N5 | 65.0° | 135.0° |
| O5 | C20 | C21 | S1 | 116.2° | 45.3° |
| O5 | C20 | C14 | H4 | 61.3° | 175.0° |
| C20 | C21 | N5 | S1 | 179.0° | 179.7° |
| C20 | C21 | N5 | C22 | 176.7° | 180.0° |
| C20 | C21 | S1 | C27 | 176.7° | 180.0° |
| C21 | C20 | C14 | H4 | 140.2° | 65.0° |
| C21 | C20 | O5 | H37 | 21.7° | 60.0° |
| C21 | N5 | C22 | C23 | 178.8° | 180.0° |
| C21 | N5 | C22 | C27 | 1.2° | 0.1° |
| N5 | C21 | S1 | C27 | 2.2° | 0.3° |
| N5 | C21 | C20 | H36 | 166.9° | 15.1° |
| S1 | C21 | N5 | C22 | 2.3° | 0.3° |
| C21 | S1 | C27 | C22 | 1.4° | 0.3° |
| C21 | S1 | C27 | C26 | 179.5° | 179.9° |
| S1 | C21 | C20 | H36 | 14.3° | 165.3° |
| N5 | C22 | C23 | C27 | 180.0° | 180.0° |
| N5 | C22 | C27 | S1 | 0.4° | 0.2° |
| N5 | C22 | C23 | C24 | 178.4° | 180.0° |
| N5 | C22 | C27 | C26 | 178.6° | 180.0° |
| N5 | C22 | C23 | H27 | 1.6° | 0.0° |
| C23 | C22 | C27 | S1 | 179.6° | 179.8° |
| C22 | C23 | C24 | H27 | 180.0° | 180.0° |
| C23 | C22 | C27 | C26 | 1.3° | 0.1° |
| C22 | C23 | C24 | I1 | 179.4° | 180.0° |
| C22 | C23 | C24 | C25 | 1.7° | 0.0° |
| C22 | C27 | S1 | C26 | 178.1° | 179.8° |
| C27 | C22 | C23 | C24 | 1.6° | 0.0° |
| C22 | C27 | C26 | C25 | 1.1° | 0.1° |
| C27 | C22 | C23 | H27 | 178.4° | 180.0° |
| C22 | C27 | C26 | H29 | 179.0° | 180.0° |
| S1 | C27 | C26 | C25 | 178.9° | 179.7° |
| S1 | C27 | C26 | H29 | 1.1° | 0.2° |
| C23 | C24 | I1 | C25 | 177.9° | 179.9° |
| C23 | C24 | C25 | C26 | 1.5° | 0.1° |
| C23 | C24 | C25 | H28 | 178.6° | 180.0° |
| C27 | C26 | C25 | C24 | 1.1° | 0.1° |
| C27 | C26 | C25 | H29 | 180.0° | 179.9° |
| C27 | C26 | C25 | H28 | 178.9° | 180.0° |
| I1 | C24 | C25 | C26 | 179.2° | 180.0° |
| I1 | C24 | C23 | H27 | 0.6° | 0.1° |
| I1 | C24 | C25 | H28 | 0.8° | 0.1° |
| C24 | C25 | C26 | H28 | 180.0° | 179.9° |
| C25 | C24 | C23 | H27 | 178.3° | 180.0° |
| C24 | C25 | C26 | H29 | 178.9° | 179.9° |
| H1 | C4 | H2 | H3 | 120.0° | 119.9° |
| H4 | C14 | N3 | H15 | 40.0° | 148.2° |
| H4 | C14 | C15 | H19 | 133.6° | 174.2° |
| H4 | C14 | C15 | H20 | 111.0° | 65.7° |
| H4 | C14 | C20 | H36 | 39.8° | 55.0° |
| H5 | C5 | N1 | H11 | 173.6° | 145.0° |
| H6 | C11 | C10 | H9 | 0.2° | 0.6° |
| H6 | C11 | C12 | H10 | 96.7° | 78.2° |
| H7 | C9 | C10 | H9 | 98.5° | 46.2° |
| H8 | C9 | C10 | H9 | 23.1° | 76.1° |
| H12 | C3 | H13 | H14 | 120.0° | 120.1° |
| H16 | C1 | H17 | H18 | 120.0° | 119.9° |
| H19 | C15 | C16 | H21 | 128.7° | 67.5° |
| H20 | C15 | C16 | H21 | 13.3° | 172.4° |
| H21 | C16 | C17 | H22 | 168.6° | 25.5° |
| H21 | C16 | C17 | H23 | 46.5° | 98.2° |
| H22 | C17 | C18 | H24 | 26.2° | 26.2° |
| H22 | C17 | C18 | H25 | 148.4° | 148.2° |
| H23 | C17 | C18 | H24 | 96.0° | 97.5° |
| H23 | C17 | C18 | H25 | 26.2° | 24.5° |
| H24 | C18 | N4 | H26 | 56.0° | 44.1° |
| H25 | C18 | N4 | H26 | 66.2° | 77.9° |
| H28 | C25 | C26 | H29 | 1.1° | 0.1° |
| H30 | C29 | H31 | H32 | 119.9° | 120.1° |
| H33 | C30 | H34 | H35 | 120.0° | 120.0° |
| H36 | C20 | O5 | H37 | 79.7° | 180.0° |
