A1B7B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C7 | sing | 1.40Å | 1.32Å | |
| C30 | C28 | sing | 1.53Å | 1.51Å | |
| C29 | C28 | sing | 1.53Å | 1.51Å | |
| C7 | F2 | sing | 1.40Å | 1.33Å | |
| C7 | F1 | sing | 1.40Å | 1.31Å | |
| C7 | C6 | sing | 1.51Å | 1.55Å | |
| O1 | C6 | doub | 1.21Å | 1.21Å | |
| C28 | C10 | sing | 1.57Å | 1.52Å | |
| C28 | C11 | sing | 1.53Å | 1.51Å | |
| C6 | N1 | sing | 1.35Å | 1.32Å | |
| C10 | C9 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | sing | 1.54Å | 1.51Å | |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| C9 | N2 | sing | 1.48Å | 1.48Å | |
| C11 | C12 | sing | 1.54Å | 1.52Å | |
| N2 | C12 | sing | 1.48Å | 1.46Å | |
| N2 | C8 | sing | 1.35Å | 1.36Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C5 | C8 | sing | 1.51Å | 1.52Å | |
| C5 | C2 | sing | 1.53Å | 1.55Å | |
| C8 | O2 | doub | 1.21Å | 1.19Å | |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| S1 | C27 | sing | 1.76Å | 1.72Å | Aromatic |
| S1 | C21 | sing | 1.71Å | 1.74Å | Aromatic |
| C27 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | O3 | doub | 1.21Å | 1.23Å | |
| C13 | N3 | sing | 1.35Å | 1.34Å | |
| C24 | BR1 | sing | 1.89Å | 1.90Å | |
| C24 | C23 | doub | 1.37Å | 1.38Å | Aromatic |
| N3 | C14 | sing | 1.46Å | 1.45Å | |
| C22 | C23 | sing | 1.41Å | 1.39Å | Aromatic |
| C22 | N5 | sing | 1.35Å | 1.43Å | Aromatic |
| C21 | N5 | doub | 1.28Å | 1.32Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.39Å | |
| C14 | C20 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C20 | O5 | sing | 1.43Å | 1.22Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C19 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | sing | 1.55Å | 1.53Å | |
| O4 | C19 | doub | 1.21Å | 1.21Å | |
| C19 | N4 | sing | 1.34Å | 1.32Å | |
| C17 | C18 | sing | 1.54Å | 1.52Å | |
| C18 | N4 | sing | 1.47Å | 1.45Å | |
| 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) |
| F3 | C7 | F2 | 103.2° | 109.5° |
| F3 | C7 | F1 | 107.5° | 109.5° |
| F3 | C7 | C6 | 107.6° | 109.5° |
| C30 | C28 | C29 | 110.9° | 115.5° |
| C30 | C28 | C10 | 121.0° | 117.4° |
| C30 | C28 | C11 | 116.6° | 118.2° |
| C28 | C30 | H33 | 109.5° | 109.4° |
| C28 | C30 | H34 | 109.5° | 109.4° |
| C28 | C30 | H35 | 109.5° | 109.5° |
| C29 | C28 | C10 | 118.1° | 117.4° |
| C29 | C28 | C11 | 122.1° | 117.3° |
| C28 | C29 | H30 | 109.5° | 109.5° |
| C28 | C29 | H31 | 109.5° | 109.5° |
| C28 | C29 | H32 | 109.4° | 109.5° |
| F2 | C7 | F1 | 101.9° | 109.5° |
| F2 | C7 | C6 | 125.1° | 109.5° |
| F1 | C7 | C6 | 110.3° | 109.5° |
| C7 | C6 | O1 | 116.6° | 120.0° |
| C7 | C6 | N1 | 119.6° | 120.0° |
| O1 | C6 | N1 | 123.4° | 120.0° |
| C10 | C28 | C11 | 59.8° | 59.7° |
| C28 | C10 | C9 | 120.4° | 118.2° |
| C28 | C10 | C11 | 59.8° | 58.8° |
| C28 | C10 | H9 | 118.0° | 120.5° |
| C28 | C11 | C10 | 60.3° | 61.5° |
| C28 | C11 | C12 | 119.3° | 118.1° |
| C28 | C11 | H6 | 118.4° | 119.6° |
| C6 | N1 | C5 | 128.8° | 120.0° |
| C6 | N1 | H11 | 115.6° | 120.0° |
| C9 | C10 | C11 | 107.6° | 105.0° |
| C10 | C9 | N2 | 105.6° | 104.6° |
| C10 | C9 | H7 | 110.4° | 110.4° |
| C10 | C9 | H8 | 110.5° | 110.5° |
| C9 | C10 | H9 | 118.0° | 117.6° |
| C10 | C11 | C12 | 107.8° | 104.9° |
| C10 | C11 | H6 | 118.4° | 121.8° |
| C11 | C10 | H9 | 118.1° | 121.8° |
| N1 | C5 | C8 | 107.7° | 109.5° |
| N1 | C5 | C2 | 122.2° | 109.5° |
| N1 | C5 | H5 | 105.9° | 109.5° |
| C5 | N1 | H11 | 115.6° | 120.0° |
| C9 | N2 | C12 | 111.9° | 104.3° |
| C9 | N2 | C8 | 137.1° | 127.8° |
| N2 | C9 | H7 | 110.4° | 110.4° |
| N2 | C9 | H8 | 110.4° | 110.4° |
| C11 | C12 | N2 | 105.8° | 104.6° |
| C11 | C12 | C13 | 108.6° | 110.4° |
| C12 | C11 | H6 | 118.2° | 117.6° |
| C11 | C12 | H10 | 110.1° | 110.4° |
| C12 | N2 | C8 | 111.0° | 127.8° |
| N2 | C12 | C13 | 111.0° | 110.4° |
| N2 | C12 | H10 | 111.0° | 110.5° |
| N2 | C8 | C5 | 124.0° | 120.0° |
| N2 | C8 | O2 | 121.0° | 120.0° |
| C12 | C13 | O3 | 118.5° | 120.0° |
| C12 | C13 | N3 | 116.2° | 120.0° |
| C13 | C12 | H10 | 110.2° | 110.3° |
| C8 | C5 | C2 | 109.5° | 109.4° |
| C5 | C8 | O2 | 114.9° | 120.0° |
| C8 | C5 | H5 | 105.3° | 109.5° |
| C5 | C2 | C1 | 115.7° | 109.5° |
| C5 | C2 | C3 | 116.9° | 109.5° |
| C5 | C2 | C4 | 100.7° | 109.5° |
| C2 | C5 | H5 | 104.9° | 109.4° |
| C25 | C26 | C27 | 117.5° | 120.2° |
| C26 | C25 | C24 | 118.8° | 120.0° |
| C26 | C25 | H28 | 120.6° | 119.9° |
| C25 | C26 | H29 | 121.3° | 119.9° |
| C26 | C27 | S1 | 126.9° | 131.7° |
| C26 | C27 | C22 | 123.6° | 120.3° |
| C27 | C26 | H29 | 121.2° | 119.9° |
| C25 | C24 | BR1 | 117.3° | 119.6° |
| C25 | C24 | C23 | 124.5° | 120.7° |
| C24 | C25 | H28 | 120.6° | 120.0° |
| C1 | C2 | C3 | 108.3° | 109.5° |
| C1 | C2 | C4 | 108.8° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C3 | C2 | C4 | 105.5° | 109.4° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.5° |
| C2 | C3 | H14 | 109.5° | 109.4° |
| C2 | C4 | H1 | 109.5° | 109.5° |
| C2 | C4 | H2 | 109.5° | 109.5° |
| C2 | C4 | H3 | 109.5° | 109.5° |
| C27 | S1 | C21 | 92.0° | 90.9° |
| S1 | C27 | C22 | 109.6° | 108.0° |
| S1 | C21 | N5 | 112.6° | 111.5° |
| S1 | C21 | C20 | 131.9° | 124.3° |
| C27 | C22 | C23 | 118.4° | 118.5° |
| C27 | C22 | N5 | 113.4° | 111.8° |
| O3 | C13 | N3 | 125.0° | 120.0° |
| C13 | N3 | C14 | 123.7° | 120.0° |
| C13 | N3 | H15 | 118.1° | 120.0° |
| BR1 | C24 | C23 | 118.2° | 119.7° |
| C24 | C23 | C22 | 117.2° | 120.3° |
| C24 | C23 | H27 | 121.5° | 119.9° |
| N3 | C14 | C20 | 110.8° | 109.5° |
| N3 | C14 | C15 | 109.0° | 109.5° |
| N3 | C14 | H4 | 106.9° | 109.4° |
| C14 | N3 | H15 | 118.2° | 120.0° |
| C23 | C22 | N5 | 128.1° | 129.7° |
| C22 | C23 | H27 | 121.4° | 119.8° |
| C22 | N5 | C21 | 112.4° | 117.9° |
| N5 | C21 | C20 | 115.5° | 124.3° |
| C21 | C20 | C14 | 114.1° | 109.5° |
| C21 | C20 | O5 | 118.0° | 109.5° |
| C21 | C20 | H36 | 100.2° | 109.5° |
| C20 | C14 | C15 | 117.5° | 109.5° |
| C14 | C20 | O5 | 118.4° | 109.4° |
| C20 | C14 | H4 | 106.0° | 109.5° |
| C14 | C20 | H36 | 99.2° | 109.5° |
| C14 | C15 | C16 | 112.0° | 109.5° |
| C15 | C14 | H4 | 106.0° | 109.5° |
| C14 | C15 | H19 | 108.8° | 109.5° |
| C14 | C15 | H20 | 108.8° | 109.5° |
| O5 | C20 | H36 | 101.6° | 109.4° |
| C20 | O5 | H37 | 109.5° | 114.0° |
| C15 | C16 | C19 | 110.2° | 110.5° |
| C15 | C16 | C17 | 120.3° | 110.5° |
| C16 | C15 | H19 | 108.9° | 109.4° |
| C16 | C15 | H20 | 108.9° | 109.5° |
| C15 | C16 | H21 | 107.5° | 110.4° |
| C19 | C16 | C17 | 103.0° | 104.2° |
| C16 | C19 | O4 | 125.6° | 125.0° |
| C16 | C19 | N4 | 108.6° | 110.1° |
| C19 | C16 | H21 | 107.5° | 110.5° |
| C16 | C17 | C18 | 104.1° | 101.8° |
| C17 | C16 | H21 | 107.6° | 110.6° |
| C16 | C17 | H22 | 110.8° | 111.0° |
| C16 | C17 | H23 | 110.8° | 111.0° |
| O4 | C19 | N4 | 125.8° | 124.9° |
| C19 | N4 | C18 | 113.8° | 111.3° |
| C19 | N4 | H26 | 123.1° | 124.3° |
| C17 | C18 | N4 | 102.4° | 105.5° |
| C18 | C17 | H22 | 110.8° | 111.0° |
| C18 | C17 | H23 | 110.8° | 110.9° |
| C17 | C18 | H24 | 111.2° | 110.2° |
| C17 | C18 | H25 | 111.2° | 110.3° |
| N4 | C18 | H24 | 111.2° | 110.2° |
| N4 | C18 | H25 | 111.2° | 110.3° |
| C18 | N4 | H26 | 123.1° | 124.4° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.4° | 109.4° |
| H7 | C9 | H8 | 109.4° | 110.4° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H12 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H18 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.4° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 110.9° |
| H24 | C18 | H25 | 109.5° | 110.3° |
| H30 | C29 | H31 | 109.5° | 109.5° |
| H30 | C29 | H32 | 109.5° | 109.4° |
| H31 | C29 | H32 | 109.5° | 109.5° |
| H33 | C30 | H34 | 109.5° | 109.5° |
| H33 | C30 | H35 | 109.4° | 109.5° |
| H34 | C30 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C7 | F2 | F1 | 111.4° | 120.0° |
| F3 | C7 | F2 | C6 | 123.1° | 120.0° |
| F3 | C7 | F1 | C6 | 117.1° | 120.0° |
| F3 | C7 | C6 | O1 | 57.5° | 120.0° |
| F3 | C7 | C6 | N1 | 115.7° | 60.0° |
| C30 | C28 | C29 | C10 | 146.0° | 145.3° |
| C30 | C28 | C29 | C11 | 143.7° | 146.5° |
| C30 | C28 | C10 | C11 | 104.8° | 108.2° |
| C30 | C28 | C10 | C9 | 161.5° | 160.8° |
| C30 | C28 | C11 | C12 | 153.1° | 160.6° |
| C30 | C28 | C11 | H6 | 3.8° | 5.5° |
| C30 | C28 | C10 | H9 | 3.2° | 2.8° |
| C30 | C28 | C29 | H30 | 180.0° | 8.0° |
| C30 | C28 | C29 | H31 | 60.0° | 112.0° |
| C30 | C28 | C29 | H32 | 60.0° | 127.9° |
| C28 | C30 | H33 | H34 | 120.0° | 119.9° |
| C28 | C30 | H33 | H35 | 120.0° | 120.1° |
| C28 | C30 | H34 | H35 | 120.0° | 120.0° |
| C29 | C28 | C10 | C11 | 112.8° | 107.2° |
| C29 | C28 | C10 | C9 | 19.1° | 16.1° |
| C29 | C28 | C11 | C12 | 11.3° | 14.9° |
| C29 | C28 | C11 | H6 | 145.6° | 140.1° |
| C29 | C28 | C10 | H9 | 139.3° | 141.8° |
| C28 | C29 | H30 | H31 | 120.0° | 120.0° |
| C28 | C29 | H30 | H32 | 120.0° | 120.0° |
| C28 | C29 | H31 | H32 | 120.0° | 120.0° |
| C29 | C28 | C30 | H33 | 180.0° | 154.0° |
| C29 | C28 | C30 | H34 | 60.0° | 86.0° |
| C29 | C28 | C30 | H35 | 60.0° | 33.9° |
| F2 | C7 | F1 | C6 | 134.8° | 120.0° |
| F2 | C7 | C6 | O1 | 178.7° | 0.0° |
| F2 | C7 | C6 | N1 | 5.4° | 180.0° |
| F1 | C7 | C6 | O1 | 59.4° | 120.0° |
| F1 | C7 | C6 | N1 | 127.3° | 60.0° |
| C7 | C6 | O1 | N1 | 173.0° | 180.0° |
| C7 | C6 | N1 | C5 | 86.7° | 180.0° |
| C7 | C6 | N1 | H11 | 93.3° | 0.0° |
| O1 | C6 | N1 | C5 | 100.5° | 0.0° |
| O1 | C6 | N1 | H11 | 79.5° | 180.0° |
| C28 | C10 | C9 | C11 | 64.8° | 62.3° |
| C28 | C10 | C9 | H9 | 158.3° | 158.6° |
| C28 | C10 | C11 | H9 | 107.8° | 108.8° |
| C28 | C10 | C9 | N2 | 57.1° | 38.5° |
| C10 | C28 | C11 | C12 | 94.8° | 92.4° |
| C10 | C28 | C11 | H6 | 108.3° | 112.5° |
| C28 | C10 | C9 | H7 | 176.5° | 157.2° |
| C28 | C10 | C9 | H8 | 62.3° | 80.4° |
| C10 | C28 | C29 | H30 | 34.0° | 137.3° |
| C10 | C28 | C29 | H31 | 86.0° | 102.7° |
| C10 | C28 | C29 | H32 | 154.0° | 17.4° |
| C10 | C28 | C30 | H33 | 35.1° | 8.7° |
| C10 | C28 | C30 | H34 | 155.1° | 128.6° |
| C10 | C28 | C30 | H35 | 84.9° | 111.4° |
| C28 | C11 | C12 | H6 | 156.9° | 155.6° |
| C28 | C11 | C12 | N2 | 59.7° | 41.5° |
| C28 | C11 | C12 | C13 | 179.0° | 160.3° |
| C28 | C11 | C12 | H10 | 60.3° | 77.4° |
| C11 | C28 | C29 | H30 | 36.3° | 154.5° |
| C11 | C28 | C29 | H31 | 156.3° | 34.5° |
| C11 | C28 | C29 | H32 | 83.7° | 85.5° |
| C11 | C28 | C30 | H33 | 34.1° | 59.7° |
| C11 | C28 | C30 | H34 | 85.9° | 60.2° |
| C11 | C28 | C30 | H35 | 154.1° | 179.8° |
| C6 | N1 | C5 | H11 | 180.0° | 180.0° |
| C6 | N1 | C5 | C8 | 163.3° | 155.0° |
| C6 | N1 | C5 | C2 | 68.7° | 85.0° |
| C6 | N1 | C5 | H5 | 51.1° | 34.9° |
| C9 | C10 | C11 | H9 | 136.8° | 137.0° |
| C10 | C9 | N2 | H7 | 119.4° | 118.8° |
| C10 | C9 | N2 | H8 | 119.4° | 118.9° |
| C9 | C10 | C11 | C12 | 1.3° | 0.0° |
| C10 | C9 | N2 | C12 | 11.9° | 39.6° |
| C10 | C9 | N2 | C8 | 169.6° | 140.5° |
| C9 | C10 | C11 | H6 | 136.3° | 136.9° |
| C10 | C9 | H7 | H8 | 121.8° | 122.5° |
| C11 | C10 | C9 | N2 | 7.7° | 23.8° |
| C10 | C11 | C12 | H6 | 137.6° | 139.1° |
| C10 | C11 | C12 | N2 | 5.7° | 23.9° |
| C10 | C11 | C12 | C13 | 113.5° | 94.9° |
| C11 | C10 | C9 | H7 | 111.7° | 94.9° |
| C11 | C10 | C9 | H8 | 127.1° | 142.7° |
| C10 | C11 | C12 | H10 | 125.7° | 142.8° |
| N1 | C5 | C8 | N2 | 49.4° | 44.5° |
| N1 | C5 | C8 | C2 | 135.0° | 120.0° |
| N1 | C5 | C8 | H5 | 112.6° | 120.1° |
| N1 | C5 | C2 | H5 | 120.2° | 120.0° |
| N1 | C5 | C8 | O2 | 131.7° | 135.5° |
| N1 | C5 | C2 | C1 | 28.3° | 61.6° |
| N1 | C5 | C2 | C3 | 101.0° | 58.4° |
| N1 | C5 | C2 | C4 | 145.4° | 178.3° |
| C9 | N2 | C12 | C11 | 11.1° | 39.6° |
| C9 | N2 | C12 | C8 | 178.9° | 180.0° |
| C9 | N2 | C12 | C13 | 106.6° | 79.3° |
| C9 | N2 | C8 | C5 | 8.3° | 5.7° |
| C9 | N2 | C8 | O2 | 170.5° | 174.3° |
| N2 | C9 | H7 | H8 | 121.8° | 122.3° |
| N2 | C9 | C10 | H9 | 144.5° | 163.0° |
| C9 | N2 | C12 | H10 | 130.5° | 158.4° |
| C11 | C12 | N2 | C13 | 117.6° | 118.8° |
| C11 | C12 | N2 | H10 | 119.4° | 118.8° |
| C11 | C12 | N2 | C8 | 170.0° | 140.4° |
| C11 | C12 | C13 | H10 | 120.7° | 122.3° |
| C11 | C12 | C13 | O3 | 74.0° | 100.0° |
| C11 | C12 | C13 | N3 | 99.9° | 79.9° |
| C12 | C11 | C10 | H9 | 138.1° | 136.9° |
| N2 | C12 | C13 | H10 | 123.4° | 122.4° |
| C12 | N2 | C8 | C5 | 173.2° | 174.3° |
| C12 | N2 | C8 | O2 | 8.1° | 5.7° |
| N2 | C12 | C13 | O3 | 41.9° | 15.3° |
| N2 | C12 | C13 | N3 | 144.2° | 164.8° |
| N2 | C12 | C11 | H6 | 143.4° | 162.9° |
| C12 | N2 | C9 | H7 | 107.5° | 79.2° |
| C12 | N2 | C9 | H8 | 131.3° | 158.5° |
| C8 | N2 | C12 | C13 | 72.4° | 100.7° |
| N2 | C8 | C5 | O2 | 178.9° | 180.0° |
| N2 | C8 | C5 | C2 | 85.6° | 164.5° |
| N2 | C8 | C5 | H5 | 162.1° | 75.5° |
| C8 | N2 | C9 | H7 | 71.0° | 100.8° |
| C8 | N2 | C9 | H8 | 50.2° | 21.5° |
| C8 | N2 | C12 | H10 | 50.5° | 21.6° |
| C12 | C13 | O3 | N3 | 173.3° | 179.9° |
| C12 | C13 | N3 | C14 | 179.0° | 175.8° |
| C13 | C12 | C11 | H6 | 24.1° | 44.1° |
| C12 | C13 | N3 | H15 | 1.0° | 4.1° |
| C8 | C5 | C2 | H5 | 112.6° | 120.0° |
| C8 | C5 | C2 | C1 | 155.5° | 58.4° |
| C8 | C5 | C2 | C3 | 26.2° | 178.4° |
| C8 | C5 | C2 | C4 | 87.4° | 61.7° |
| C8 | C5 | N1 | H11 | 16.7° | 25.0° |
| C2 | C5 | C8 | O2 | 93.3° | 15.5° |
| C5 | C2 | C1 | C3 | 133.4° | 120.0° |
| C5 | C2 | C1 | C4 | 112.4° | 120.0° |
| C5 | C2 | C3 | C4 | 110.9° | 120.0° |
| C5 | C2 | C4 | H1 | 180.0° | 69.2° |
| C5 | C2 | C4 | H2 | 60.0° | 170.9° |
| C5 | C2 | C4 | H3 | 60.0° | 50.9° |
| C2 | C5 | N1 | H11 | 111.3° | 95.0° |
| C5 | C2 | C3 | H12 | 180.0° | 60.0° |
| C5 | C2 | C3 | H13 | 60.0° | 180.0° |
| C5 | C2 | C3 | H14 | 60.0° | 60.0° |
| C5 | C2 | C1 | H16 | 180.0° | 62.2° |
| C5 | C2 | C1 | H17 | 60.0° | 177.8° |
| C5 | C2 | C1 | H18 | 60.0° | 57.8° |
| O2 | C8 | C5 | H5 | 19.1° | 104.5° |
| C25 | C26 | C27 | H29 | 180.0° | 180.0° |
| C26 | C25 | C24 | H28 | 180.0° | 180.0° |
| C25 | C26 | C27 | S1 | 179.0° | 179.7° |
| C25 | C26 | C27 | C22 | 2.0° | 0.1° |
| C26 | C25 | C24 | BR1 | 177.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.6° | 0.0° |
| C27 | C26 | C25 | C24 | 1.8° | 0.0° |
| C26 | C27 | S1 | C22 | 179.1° | 179.7° |
| C26 | C27 | S1 | C21 | 179.5° | 179.9° |
| C26 | C27 | C22 | C23 | 0.9° | 0.0° |
| C26 | C27 | C22 | N5 | 179.5° | 180.0° |
| C27 | C26 | C25 | H28 | 178.2° | 180.0° |
| C25 | C24 | BR1 | C23 | 177.8° | 180.0° |
| C25 | C24 | C23 | C22 | 0.5° | 0.0° |
| C25 | C24 | C23 | H27 | 179.5° | 180.0° |
| C24 | C25 | C26 | H29 | 178.2° | 180.0° |
| C1 | C2 | C3 | C4 | 116.3° | 120.0° |
| C1 | C2 | C4 | H1 | 58.0° | 50.8° |
| C1 | C2 | C4 | H2 | 62.0° | 69.1° |
| C1 | C2 | C4 | H3 | 178.1° | 170.9° |
| C1 | C2 | C5 | H5 | 91.9° | 178.4° |
| C1 | C2 | C3 | H12 | 47.2° | 180.0° |
| C1 | C2 | C3 | H13 | 167.2° | 60.0° |
| C1 | C2 | C3 | H14 | 72.8° | 60.0° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| C3 | C2 | C4 | H1 | 57.9° | 170.8° |
| C3 | C2 | C4 | H2 | 178.0° | 50.9° |
| C3 | C2 | C4 | H3 | 62.1° | 69.1° |
| C3 | C2 | C5 | H5 | 138.8° | 61.6° |
| C2 | C3 | H12 | H13 | 120.0° | 120.0° |
| C2 | C3 | H12 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H14 | 120.0° | 120.0° |
| C3 | C2 | C1 | H16 | 46.6° | 57.8° |
| C3 | C2 | C1 | H17 | 73.4° | 62.2° |
| C3 | C2 | C1 | H18 | 166.6° | 177.8° |
| C2 | C4 | H1 | H2 | 120.0° | 120.0° |
| C2 | C4 | H1 | H3 | 120.0° | 120.0° |
| C2 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | C2 | C5 | H5 | 25.1° | 58.4° |
| C4 | C2 | C3 | H12 | 69.1° | 60.0° |
| C4 | C2 | C3 | H13 | 50.9° | 60.0° |
| C4 | C2 | C3 | H14 | 170.9° | 180.0° |
| C4 | C2 | C1 | H16 | 67.6° | 177.7° |
| C4 | C2 | C1 | H17 | 172.4° | 57.7° |
| C4 | C2 | C1 | H18 | 52.4° | 62.2° |
| S1 | C27 | C22 | C23 | 179.9° | 179.7° |
| S1 | C27 | C22 | N5 | 0.3° | 0.2° |
| C27 | S1 | C21 | N5 | 0.3° | 0.3° |
| C27 | S1 | C21 | C20 | 179.2° | 180.0° |
| S1 | C27 | C26 | H29 | 1.0° | 0.3° |
| C21 | S1 | C27 | C22 | 0.3° | 0.3° |
| S1 | C21 | N5 | C22 | 0.1° | 0.3° |
| S1 | C21 | N5 | C20 | 179.5° | 179.7° |
| S1 | C21 | C20 | C14 | 101.6° | 74.7° |
| S1 | C21 | C20 | O5 | 112.6° | 45.3° |
| S1 | C21 | C20 | H36 | 3.4° | 165.3° |
| C27 | C22 | C23 | C24 | 0.4° | 0.0° |
| C27 | C22 | C23 | N5 | 179.5° | 179.9° |
| C27 | C22 | N5 | C21 | 0.1° | 0.1° |
| C27 | C22 | C23 | H27 | 179.6° | 180.0° |
| C22 | C27 | C26 | H29 | 178.0° | 180.0° |
| O3 | C13 | N3 | C14 | 7.6° | 4.3° |
| O3 | C13 | C12 | H10 | 165.3° | 137.7° |
| O3 | C13 | N3 | H15 | 172.4° | 175.7° |
| C13 | N3 | C14 | H15 | 180.0° | 180.0° |
| C13 | N3 | C14 | C20 | 113.6° | 85.0° |
| C13 | N3 | C14 | C15 | 115.6° | 154.9° |
| C13 | N3 | C14 | H4 | 1.5° | 35.0° |
| N3 | C13 | C12 | H10 | 20.8° | 42.4° |
| BR1 | C24 | C23 | C22 | 178.1° | 180.0° |
| BR1 | C24 | C23 | H27 | 1.9° | 0.0° |
| BR1 | C24 | C25 | H28 | 3.0° | 0.0° |
| C24 | C23 | C22 | H27 | 180.0° | 180.0° |
| C24 | C23 | C22 | N5 | 179.2° | 179.9° |
| C23 | C24 | C25 | H28 | 179.4° | 180.0° |
| N3 | C14 | C20 | C21 | 51.7° | 175.0° |
| N3 | C14 | C20 | C15 | 126.1° | 120.0° |
| N3 | C14 | C20 | H4 | 115.7° | 119.9° |
| N3 | C14 | C15 | H4 | 114.7° | 119.9° |
| N3 | C14 | C20 | O5 | 162.6° | 65.0° |
| N3 | C14 | C15 | C16 | 68.2° | 82.6° |
| N3 | C14 | C15 | H19 | 52.2° | 37.4° |
| N3 | C14 | C15 | H20 | 171.4° | 157.4° |
| N3 | C14 | C20 | H36 | 53.9° | 54.9° |
| C23 | C22 | N5 | C21 | 179.7° | 180.0° |
| C22 | N5 | C21 | C20 | 179.4° | 180.0° |
| N5 | C22 | C23 | H27 | 0.8° | 0.0° |
| N5 | C21 | C20 | C14 | 79.0° | 105.0° |
| N5 | C21 | C20 | O5 | 66.8° | 135.0° |
| N5 | C21 | C20 | H36 | 176.0° | 15.1° |
| C21 | C20 | C14 | O5 | 145.7° | 120.0° |
| C21 | C20 | C14 | H36 | 105.6° | 120.1° |
| C21 | C20 | C14 | C15 | 177.9° | 65.0° |
| C21 | C20 | O5 | H36 | 108.3° | 120.0° |
| C21 | C20 | C14 | H4 | 63.9° | 55.0° |
| C21 | C20 | O5 | H37 | 180.0° | 60.0° |
| C20 | C14 | C15 | H4 | 118.2° | 120.0° |
| C14 | C20 | O5 | H36 | 107.3° | 120.0° |
| C20 | C14 | C15 | C16 | 164.7° | 157.4° |
| C20 | C14 | N3 | H15 | 66.4° | 95.0° |
| C20 | C14 | C15 | H19 | 74.9° | 82.6° |
| C20 | C14 | C15 | H20 | 44.3° | 37.4° |
| C14 | C20 | O5 | H37 | 35.7° | 60.1° |
| C15 | C14 | C20 | O5 | 36.4° | 55.0° |
| C14 | C15 | C16 | H19 | 120.3° | 120.0° |
| C14 | C15 | C16 | H20 | 120.4° | 120.0° |
| C14 | C15 | C16 | C19 | 177.4° | 60.2° |
| C14 | C15 | C16 | C17 | 63.0° | 175.0° |
| C15 | C14 | N3 | H15 | 64.4° | 25.0° |
| C14 | C15 | H19 | H20 | 118.8° | 120.0° |
| C14 | C15 | C16 | H21 | 60.5° | 62.4° |
| C15 | C14 | C20 | H36 | 72.2° | 175.0° |
| O5 | C20 | C14 | H4 | 81.8° | 175.1° |
| C15 | C16 | C19 | C17 | 129.6° | 118.7° |
| C15 | C16 | C19 | H21 | 116.9° | 122.5° |
| C15 | C16 | C17 | H21 | 123.4° | 122.5° |
| C15 | C16 | C19 | O4 | 40.2° | 77.6° |
| C15 | C16 | C19 | N4 | 139.9° | 102.4° |
| C15 | C16 | C17 | C18 | 146.6° | 93.9° |
| C16 | C15 | C14 | H4 | 46.5° | 37.4° |
| C16 | C15 | H19 | H20 | 118.9° | 120.0° |
| C15 | C16 | C17 | H22 | 27.5° | 24.2° |
| C15 | C16 | C17 | H23 | 94.2° | 148.0° |
| C19 | C16 | C17 | H21 | 113.4° | 118.7° |
| C16 | C19 | O4 | N4 | 179.9° | 179.9° |
| C19 | C16 | C17 | C18 | 23.5° | 24.8° |
| C16 | C19 | N4 | C18 | 8.4° | 0.4° |
| C19 | C16 | C15 | H19 | 57.1° | 59.8° |
| C19 | C16 | C15 | H20 | 62.2° | 179.8° |
| C19 | C16 | C17 | H22 | 95.6° | 142.9° |
| C19 | C16 | C17 | H23 | 142.6° | 93.3° |
| C16 | C19 | N4 | H26 | 171.6° | 179.6° |
| C17 | C16 | C19 | O4 | 169.8° | 163.7° |
| C17 | C16 | C19 | N4 | 10.3° | 16.3° |
| C16 | C17 | C18 | H22 | 119.2° | 118.1° |
| C16 | C17 | C18 | H23 | 119.1° | 118.1° |
| C16 | C17 | C18 | N4 | 27.8° | 25.4° |
| C17 | C16 | C15 | H19 | 176.7° | 55.0° |
| C17 | C16 | C15 | H20 | 57.4° | 65.0° |
| C16 | C17 | H22 | H23 | 122.5° | 123.8° |
| C16 | C17 | C18 | H24 | 146.7° | 93.6° |
| C16 | C17 | C18 | H25 | 91.0° | 144.4° |
| O4 | C19 | N4 | C18 | 171.5° | 179.7° |
| O4 | C19 | C16 | H21 | 76.8° | 44.9° |
| O4 | C19 | N4 | H26 | 8.5° | 0.4° |
| C19 | N4 | C18 | C17 | 23.4° | 17.0° |
| C19 | N4 | C18 | H26 | 180.0° | 180.0° |
| N4 | C19 | C16 | H21 | 103.2° | 135.0° |
| C19 | N4 | C18 | H24 | 142.3° | 102.0° |
| C19 | N4 | C18 | H25 | 95.5° | 136.0° |
| C17 | C18 | N4 | H24 | 118.9° | 119.0° |
| C17 | C18 | N4 | H25 | 118.9° | 119.0° |
| C18 | C17 | C16 | H21 | 89.9° | 143.5° |
| C18 | C17 | H22 | H23 | 122.5° | 123.8° |
| C17 | C18 | H24 | H25 | 123.3° | 122.0° |
| C17 | C18 | N4 | H26 | 156.6° | 163.0° |
| N4 | C18 | C17 | H22 | 91.3° | 143.5° |
| N4 | C18 | C17 | H23 | 147.0° | 92.7° |
| N4 | C18 | H24 | H25 | 123.3° | 122.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | C14 | N3 | H15 | 178.5° | 145.0° |
| H4 | C14 | C15 | H19 | 166.9° | 157.3° |
| H4 | C14 | C15 | H20 | 73.9° | 82.6° |
| H4 | C14 | C20 | H36 | 169.6° | 65.0° |
| H5 | C5 | N1 | H11 | 128.9° | 145.0° |
| H6 | C11 | C10 | H9 | 0.5° | 0.0° |
| H6 | C11 | C12 | H10 | 96.6° | 78.1° |
| H7 | C9 | C10 | H9 | 25.1° | 44.2° |
| H8 | C9 | C10 | H9 | 96.1° | 78.2° |
| H12 | C3 | H13 | H14 | 120.0° | 120.0° |
| H16 | C1 | H17 | H18 | 120.0° | 120.0° |
| H19 | C15 | C16 | H21 | 59.9° | 177.6° |
| H20 | C15 | C16 | H21 | 179.1° | 57.6° |
| H21 | C16 | C17 | H22 | 150.9° | 98.3° |
| H21 | C16 | C17 | H23 | 29.2° | 25.5° |
| H22 | C17 | C18 | H24 | 27.5° | 24.5° |
| H22 | C17 | C18 | H25 | 149.8° | 97.5° |
| H23 | C17 | C18 | H24 | 94.2° | 148.3° |
| H23 | C17 | C18 | H25 | 28.1° | 26.3° |
| H24 | C18 | N4 | H26 | 37.7° | 78.1° |
| H25 | C18 | N4 | H26 | 84.6° | 43.9° |
| H28 | C25 | C26 | H29 | 1.8° | 0.0° |
| H30 | C29 | H31 | H32 | 120.0° | 120.0° |
| H33 | C30 | H34 | H35 | 120.0° | 120.1° |
| H36 | C20 | O5 | H37 | 71.6° | 180.0° |
