A1E3H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C30 | sing | 1.43Å | 1.28Å | |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C30 | N6 | trip | 1.14Å | 1.16Å | |
| C19 | N5 | sing | 1.47Å | 1.44Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C22 | N5 | sing | 1.35Å | 1.31Å | |
| C22 | O3 | doub | 1.21Å | 1.21Å | |
| N5 | C20 | sing | 1.47Å | 1.45Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C21 | N4 | sing | 1.47Å | 1.46Å | |
| C18 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C17 | sing | 1.47Å | 1.45Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | N | sing | 1.47Å | 1.46Å | |
| N | C | sing | 1.47Å | 1.44Å | |
| N | S | sing | 1.66Å | 1.59Å | |
| O1 | S | doub | 1.42Å | 1.41Å | |
| S | O | doub | 1.42Å | 1.39Å | |
| S | C5 | sing | 1.76Å | 1.57Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.33Å | |
| N1 | C11 | sing | 1.35Å | 1.31Å | |
| F2 | C31 | sing | 1.40Å | 1.30Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.47Å | |
| C11 | O2 | doub | 1.22Å | 1.21Å | |
| C31 | C14 | sing | 1.51Å | 1.48Å | |
| C31 | F1 | sing | 1.40Å | 1.30Å | |
| C31 | F | sing | 1.40Å | 1.30Å | |
| C12 | N3 | sing | 1.37Å | 1.32Å | Aromatic |
| C14 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | N2 | sing | 1.28Å | 1.39Å | Aromatic |
| N3 | C15 | sing | 1.46Å | 1.47Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C3 | H30 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H32 | sing | 1.09Å | 1.10Å | |
| C6 | H33 | sing | 1.08Å | 1.08Å | |
| C7 | H34 | sing | 1.08Å | 1.08Å | |
| C9 | H35 | sing | 1.08Å | 1.08Å | |
| N1 | H36 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C28 | C27 | 120.0° | 120.2° |
| C28 | C29 | C24 | 120.4° | 120.3° |
| C29 | C28 | H28 | 120.0° | 119.9° |
| C28 | C29 | H29 | 119.8° | 119.9° |
| C28 | C27 | C26 | 119.9° | 119.8° |
| C28 | C27 | H27 | 120.1° | 120.1° |
| C27 | C28 | H28 | 120.0° | 119.9° |
| C29 | C24 | C23 | 118.3° | 119.9° |
| C29 | C24 | C25 | 119.1° | 120.2° |
| C24 | C29 | H29 | 119.8° | 119.8° |
| C27 | C26 | C25 | 119.9° | 119.7° |
| C27 | C26 | C30 | 120.4° | 120.2° |
| C26 | C27 | H27 | 120.1° | 120.1° |
| C23 | C24 | C25 | 122.6° | 119.9° |
| C24 | C23 | C22 | 117.0° | 109.4° |
| C24 | C23 | H24 | 107.5° | 109.5° |
| C24 | C23 | H25 | 107.5° | 109.5° |
| C24 | C25 | C26 | 120.7° | 119.8° |
| C24 | C25 | H26 | 119.6° | 120.1° |
| C25 | C26 | C30 | 119.7° | 120.1° |
| C26 | C25 | H26 | 119.6° | 120.1° |
| C26 | C30 | N6 | 179.8° | 179.9° |
| C23 | C22 | N5 | 114.6° | 120.0° |
| C23 | C22 | O3 | 124.4° | 120.0° |
| C22 | C23 | H24 | 107.6° | 109.5° |
| C22 | C23 | H25 | 107.5° | 109.5° |
| N5 | C19 | C18 | 100.7° | 108.6° |
| C19 | N5 | C22 | 121.1° | 120.9° |
| C19 | N5 | C20 | 116.4° | 118.2° |
| N5 | C19 | H16 | 111.6° | 109.6° |
| N5 | C19 | H17 | 111.6° | 109.6° |
| C19 | C18 | N4 | 106.5° | 109.3° |
| C19 | C18 | H14 | 110.2° | 109.5° |
| C19 | C18 | H15 | 110.2° | 109.5° |
| C18 | C19 | H16 | 111.6° | 109.6° |
| C18 | C19 | H17 | 111.6° | 109.7° |
| N5 | C22 | O3 | 121.0° | 120.0° |
| C22 | N5 | C20 | 122.6° | 120.9° |
| N5 | C20 | C21 | 105.3° | 108.5° |
| N5 | C20 | H20 | 110.5° | 109.6° |
| N5 | C20 | H21 | 110.5° | 109.8° |
| C20 | C21 | N4 | 109.5° | 109.3° |
| C21 | C20 | H20 | 110.5° | 109.6° |
| C21 | C20 | H21 | 110.5° | 109.6° |
| C20 | C21 | H22 | 109.5° | 109.5° |
| C20 | C21 | H23 | 109.5° | 109.5° |
| C21 | N4 | C18 | 110.4° | 111.3° |
| C21 | N4 | C17 | 110.1° | 111.0° |
| N4 | C21 | H22 | 109.5° | 109.5° |
| N4 | C21 | H23 | 109.4° | 109.5° |
| C18 | N4 | C17 | 109.6° | 111.0° |
| N4 | C18 | H14 | 110.2° | 109.5° |
| N4 | C18 | H15 | 110.2° | 109.4° |
| N4 | C17 | C16 | 107.1° | 109.4° |
| N4 | C17 | H12 | 110.1° | 109.5° |
| N4 | C17 | H13 | 110.1° | 109.5° |
| C17 | C16 | C4 | 109.0° | 109.5° |
| C17 | C16 | H10 | 109.6° | 109.4° |
| C17 | C16 | H11 | 109.6° | 109.5° |
| C16 | C17 | H12 | 110.1° | 109.5° |
| C16 | C17 | H13 | 110.1° | 109.5° |
| C16 | C4 | C3 | 107.1° | 109.6° |
| C16 | C4 | N | 107.6° | 109.6° |
| C4 | C16 | H10 | 109.6° | 109.5° |
| C4 | C16 | H11 | 109.6° | 109.5° |
| C16 | C4 | H32 | 110.8° | 109.6° |
| C1 | C2 | C3 | 108.5° | 109.5° |
| C2 | C1 | C | 106.4° | 109.3° |
| C2 | C1 | H3 | 110.2° | 109.5° |
| C2 | C1 | H4 | 110.2° | 109.5° |
| C1 | C2 | H18 | 109.7° | 109.5° |
| C1 | C2 | H19 | 109.7° | 109.4° |
| C2 | C3 | C4 | 110.6° | 109.4° |
| C3 | C2 | H18 | 109.7° | 109.5° |
| C3 | C2 | H19 | 109.7° | 109.5° |
| C2 | C3 | H30 | 109.2° | 109.5° |
| C2 | C3 | H31 | 109.2° | 109.5° |
| C1 | C | N | 114.6° | 108.8° |
| C1 | C | H1 | 108.2° | 109.6° |
| C1 | C | H2 | 108.2° | 109.7° |
| C | C1 | H3 | 110.3° | 109.5° |
| C | C1 | H4 | 110.2° | 109.5° |
| C3 | C4 | N | 108.7° | 109.0° |
| C4 | C3 | H30 | 109.2° | 109.6° |
| C4 | C3 | H31 | 109.2° | 109.4° |
| C3 | C4 | H32 | 110.8° | 109.6° |
| C4 | N | C | 108.7° | 118.7° |
| C4 | N | S | 113.5° | 120.6° |
| N | C4 | H32 | 111.7° | 109.4° |
| C | N | S | 109.9° | 120.6° |
| N | C | H1 | 108.2° | 109.6° |
| N | C | H2 | 108.1° | 109.6° |
| N | S | O1 | 109.2° | 106.4° |
| N | S | O | 109.0° | 106.4° |
| N | S | C5 | 111.2° | 107.2° |
| O1 | S | O | 107.6° | 123.2° |
| O1 | S | C5 | 109.7° | 106.4° |
| O | S | C5 | 110.1° | 106.4° |
| S | C5 | C6 | 118.8° | 119.9° |
| S | C5 | C10 | 120.4° | 119.9° |
| C5 | C6 | C7 | 119.8° | 120.1° |
| C6 | C5 | C10 | 120.8° | 120.1° |
| C5 | C6 | H33 | 120.1° | 120.0° |
| C6 | C7 | C8 | 119.4° | 119.9° |
| C7 | C6 | H33 | 120.1° | 119.9° |
| C6 | C7 | H34 | 120.3° | 120.0° |
| C5 | C10 | C9 | 119.4° | 120.1° |
| C5 | C10 | H5 | 120.3° | 120.0° |
| C7 | C8 | C9 | 121.1° | 119.9° |
| C7 | C8 | N1 | 117.9° | 120.1° |
| C8 | C7 | H34 | 120.3° | 120.0° |
| C10 | C9 | C8 | 119.5° | 119.9° |
| C9 | C10 | H5 | 120.3° | 119.9° |
| C10 | C9 | H35 | 120.2° | 120.1° |
| C9 | C8 | N1 | 121.0° | 120.0° |
| C8 | C9 | H35 | 120.2° | 120.1° |
| C8 | N1 | C11 | 121.9° | 120.0° |
| C8 | N1 | H36 | 119.0° | 120.0° |
| N1 | C11 | C12 | 115.9° | 120.0° |
| N1 | C11 | O2 | 123.7° | 120.0° |
| C11 | N1 | H36 | 119.0° | 120.0° |
| F2 | C31 | C14 | 111.4° | 109.4° |
| F2 | C31 | F1 | 109.2° | 109.4° |
| F2 | C31 | F | 109.9° | 109.5° |
| C12 | C13 | C14 | 103.2° | 105.4° |
| C13 | C12 | C11 | 126.2° | 126.9° |
| C13 | C12 | N3 | 107.7° | 106.2° |
| C12 | C13 | H6 | 128.4° | 127.3° |
| C13 | C14 | C31 | 124.0° | 126.1° |
| C13 | C14 | N2 | 115.0° | 107.8° |
| C14 | C13 | H6 | 128.4° | 127.3° |
| C12 | C11 | O2 | 120.3° | 120.0° |
| C11 | C12 | N3 | 126.1° | 126.9° |
| C14 | C31 | F1 | 109.2° | 109.5° |
| C14 | C31 | F | 109.4° | 109.5° |
| C31 | C14 | N2 | 121.0° | 126.1° |
| F1 | C31 | F | 107.8° | 109.5° |
| C12 | N3 | N2 | 112.6° | 109.6° |
| C12 | N3 | C15 | 133.3° | 125.2° |
| C14 | N2 | N3 | 101.4° | 110.9° |
| N2 | N3 | C15 | 114.1° | 125.2° |
| N3 | C15 | H7 | 109.5° | 109.5° |
| N3 | C15 | H8 | 109.5° | 109.5° |
| N3 | C15 | H9 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.6° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.4° | 109.4° |
| H7 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.4° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.7° |
| H18 | C2 | H19 | 109.5° | 109.5° |
| H20 | C20 | H21 | 109.4° | 109.6° |
| H22 | C21 | H23 | 109.5° | 109.5° |
| H24 | C23 | H25 | 109.5° | 109.5° |
| H30 | C3 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C28 | C27 | H28 | 180.0° | 179.6° |
| C28 | C29 | C24 | H29 | 180.0° | 179.5° |
| C29 | C28 | C27 | C26 | 0.0° | 0.3° |
| C28 | C29 | C24 | C23 | 180.0° | 179.8° |
| C28 | C29 | C24 | C25 | 0.3° | 0.5° |
| C29 | C28 | C27 | H27 | 179.9° | 179.8° |
| C27 | C28 | C29 | C24 | 0.1° | 0.5° |
| C28 | C27 | C26 | H27 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.0° | 0.0° |
| C28 | C27 | C26 | C30 | 179.9° | 180.0° |
| C27 | C28 | C29 | H29 | 179.9° | 180.0° |
| C29 | C24 | C23 | C25 | 179.7° | 179.7° |
| C29 | C24 | C25 | C26 | 0.4° | 0.3° |
| C29 | C24 | C23 | C22 | 174.1° | 90.3° |
| C29 | C24 | C23 | H24 | 64.8° | 149.7° |
| C29 | C24 | C23 | H25 | 53.1° | 29.7° |
| C29 | C24 | C25 | H26 | 179.6° | 179.8° |
| C24 | C29 | C28 | H28 | 179.9° | 179.9° |
| C27 | C26 | C25 | C24 | 0.2° | 0.0° |
| C27 | C26 | C25 | C30 | 179.9° | 180.0° |
| C27 | C26 | C30 | N6 | 131.2° | 50.9° |
| C27 | C26 | C25 | H26 | 179.8° | 180.0° |
| C26 | C27 | C28 | H28 | 179.9° | 179.8° |
| C23 | C24 | C25 | C26 | 179.9° | 180.0° |
| C24 | C23 | C22 | H24 | 121.1° | 120.0° |
| C24 | C23 | C22 | H25 | 121.1° | 120.0° |
| C24 | C23 | C22 | N5 | 178.9° | 180.0° |
| C24 | C23 | C22 | O3 | 1.3° | 0.0° |
| C24 | C23 | H24 | H25 | 116.6° | 120.0° |
| C23 | C24 | C25 | H26 | 0.1° | 0.1° |
| C23 | C24 | C29 | H29 | 0.0° | 0.3° |
| C24 | C25 | C26 | H26 | 180.0° | 179.9° |
| C24 | C25 | C26 | C30 | 179.9° | 180.0° |
| C25 | C24 | C23 | C22 | 6.2° | 90.0° |
| C25 | C24 | C23 | H24 | 114.9° | 29.9° |
| C25 | C24 | C23 | H25 | 127.3° | 150.0° |
| C25 | C24 | C29 | H29 | 179.6° | 180.0° |
| C25 | C26 | C30 | N6 | 48.7° | 129.1° |
| C25 | C26 | C27 | H27 | 180.0° | 180.0° |
| C30 | C26 | C25 | H26 | 0.1° | 0.1° |
| C30 | C26 | C27 | H27 | 0.1° | 0.1° |
| C23 | C22 | N5 | C19 | 104.1° | 180.0° |
| C23 | C22 | N5 | O3 | 179.9° | 180.0° |
| C23 | C22 | N5 | C20 | 76.7° | 0.0° |
| C22 | C23 | H24 | H25 | 116.6° | 120.0° |
| N5 | C19 | C18 | H16 | 118.6° | 119.7° |
| N5 | C19 | C18 | H17 | 118.6° | 119.8° |
| C19 | N5 | C22 | C20 | 179.2° | 180.0° |
| C19 | N5 | C22 | O3 | 75.8° | 0.0° |
| C19 | N5 | C20 | C21 | 20.0° | 51.2° |
| N5 | C19 | C18 | N4 | 77.7° | 53.8° |
| N5 | C19 | C18 | H14 | 162.7° | 173.8° |
| N5 | C19 | C18 | H15 | 41.8° | 66.1° |
| N5 | C19 | H16 | H17 | 124.0° | 120.4° |
| C19 | N5 | C20 | H20 | 99.4° | 68.5° |
| C19 | N5 | C20 | H21 | 139.3° | 171.0° |
| C18 | C19 | N5 | C22 | 133.1° | 128.8° |
| C18 | C19 | N5 | C20 | 46.2° | 51.2° |
| C19 | C18 | N4 | C21 | 35.2° | 63.1° |
| C19 | C18 | N4 | H14 | 119.5° | 120.0° |
| C19 | C18 | N4 | H15 | 119.6° | 120.0° |
| C19 | C18 | N4 | C17 | 156.6° | 172.8° |
| C19 | C18 | H14 | H15 | 121.4° | 120.2° |
| C18 | C19 | H16 | H17 | 124.1° | 120.5° |
| C22 | N5 | C20 | C21 | 160.8° | 128.8° |
| C22 | N5 | C19 | H16 | 108.3° | 9.0° |
| C22 | N5 | C19 | H17 | 14.5° | 111.4° |
| C22 | N5 | C20 | H20 | 79.9° | 111.5° |
| C22 | N5 | C20 | H21 | 41.4° | 9.0° |
| N5 | C22 | C23 | H24 | 57.8° | 60.0° |
| N5 | C22 | C23 | H25 | 60.1° | 60.0° |
| O3 | C22 | N5 | C20 | 103.4° | 180.0° |
| O3 | C22 | C23 | H24 | 122.3° | 120.0° |
| O3 | C22 | C23 | H25 | 119.8° | 120.0° |
| N5 | C20 | C21 | H20 | 119.4° | 119.7° |
| N5 | C20 | C21 | H21 | 119.3° | 120.0° |
| N5 | C20 | C21 | N4 | 65.1° | 53.8° |
| C20 | N5 | C19 | H16 | 72.4° | 170.9° |
| C20 | N5 | C19 | H17 | 164.8° | 68.6° |
| N5 | C20 | H20 | H21 | 121.9° | 120.7° |
| N5 | C20 | C21 | H22 | 174.9° | 66.2° |
| N5 | C20 | C21 | H23 | 54.9° | 173.8° |
| C20 | C21 | N4 | H22 | 120.0° | 120.0° |
| C20 | C21 | N4 | H23 | 120.0° | 119.9° |
| C20 | C21 | N4 | C18 | 34.9° | 63.1° |
| C20 | C21 | N4 | C17 | 86.2° | 172.8° |
| C21 | C20 | H20 | H21 | 121.9° | 120.3° |
| C20 | C21 | H22 | H23 | 120.0° | 120.0° |
| C21 | N4 | C18 | C17 | 121.4° | 124.1° |
| C21 | N4 | C17 | C16 | 90.6° | 72.1° |
| C21 | N4 | C17 | H12 | 149.8° | 48.0° |
| C21 | N4 | C17 | H13 | 29.1° | 168.0° |
| C21 | N4 | C18 | H14 | 154.7° | 176.9° |
| C21 | N4 | C18 | H15 | 84.4° | 56.8° |
| N4 | C21 | C20 | H20 | 54.3° | 65.9° |
| N4 | C21 | C20 | H21 | 175.6° | 173.8° |
| N4 | C21 | H22 | H23 | 120.0° | 120.1° |
| C18 | N4 | C17 | C16 | 147.9° | 163.7° |
| C18 | N4 | C17 | H12 | 28.3° | 76.3° |
| C18 | N4 | C17 | H13 | 92.5° | 43.7° |
| N4 | C18 | H14 | H15 | 121.3° | 120.0° |
| N4 | C18 | C19 | H16 | 40.9° | 173.5° |
| N4 | C18 | C19 | H17 | 163.7° | 65.9° |
| C18 | N4 | C21 | H22 | 154.9° | 56.8° |
| C18 | N4 | C21 | H23 | 85.1° | 176.9° |
| N4 | C17 | C16 | H12 | 119.6° | 120.0° |
| N4 | C17 | C16 | H13 | 119.6° | 120.0° |
| N4 | C17 | C16 | C4 | 178.6° | 176.3° |
| N4 | C17 | C16 | H10 | 61.4° | 56.3° |
| N4 | C17 | C16 | H11 | 58.7° | 63.7° |
| N4 | C17 | H12 | H13 | 121.1° | 120.0° |
| C17 | N4 | C18 | H14 | 83.8° | 52.8° |
| C17 | N4 | C18 | H15 | 37.1° | 67.3° |
| C17 | N4 | C21 | H22 | 33.8° | 67.2° |
| C17 | N4 | C21 | H23 | 153.8° | 52.9° |
| C17 | C16 | C4 | H10 | 119.9° | 120.0° |
| C17 | C16 | C4 | H11 | 119.9° | 120.0° |
| C17 | C16 | C4 | C3 | 157.6° | 68.2° |
| C17 | C16 | C4 | N | 40.9° | 172.2° |
| C17 | C16 | H10 | H11 | 120.2° | 120.0° |
| C16 | C17 | H12 | H13 | 121.1° | 120.0° |
| C17 | C16 | C4 | H32 | 81.5° | 52.1° |
| C16 | C4 | C3 | C2 | 47.8° | 174.4° |
| C16 | C4 | C3 | N | 116.0° | 120.0° |
| C16 | C4 | C3 | H32 | 121.0° | 120.3° |
| C16 | C4 | N | H32 | 121.8° | 120.2° |
| C16 | C4 | N | C | 99.5° | 173.3° |
| C16 | C4 | N | S | 137.9° | 6.5° |
| C4 | C16 | H10 | H11 | 120.2° | 120.0° |
| C4 | C16 | C17 | H12 | 59.0° | 56.3° |
| C4 | C16 | C17 | H13 | 61.8° | 63.7° |
| C16 | C4 | C3 | H30 | 167.9° | 65.5° |
| C16 | C4 | C3 | H31 | 72.4° | 54.5° |
| C1 | C2 | C3 | H18 | 119.9° | 120.0° |
| C1 | C2 | C3 | H19 | 119.9° | 120.0° |
| C2 | C1 | C | H3 | 119.5° | 119.9° |
| C2 | C1 | C | H4 | 119.5° | 120.0° |
| C1 | C2 | C3 | C4 | 49.1° | 61.2° |
| C2 | C1 | C | N | 67.9° | 54.6° |
| C2 | C1 | C | H1 | 171.3° | 65.2° |
| C2 | C1 | C | H2 | 52.8° | 174.5° |
| C2 | C1 | H3 | H4 | 121.4° | 120.1° |
| C1 | C2 | H18 | H19 | 120.4° | 119.9° |
| C1 | C2 | C3 | H30 | 71.1° | 178.7° |
| C1 | C2 | C3 | H31 | 169.3° | 58.6° |
| C3 | C2 | C1 | C | 12.8° | 61.4° |
| C2 | C3 | C4 | H30 | 120.2° | 120.0° |
| C2 | C3 | C4 | H31 | 120.2° | 120.0° |
| C2 | C3 | C4 | N | 68.2° | 54.4° |
| C3 | C2 | C1 | H3 | 106.7° | 178.7° |
| C3 | C2 | C1 | H4 | 132.3° | 58.6° |
| C3 | C2 | H18 | H19 | 120.4° | 120.0° |
| C2 | C3 | H30 | H31 | 119.5° | 120.0° |
| C2 | C3 | C4 | H32 | 168.8° | 65.3° |
| C1 | C | N | C4 | 50.5° | 53.4° |
| C1 | C | N | H1 | 120.8° | 119.8° |
| C1 | C | N | H2 | 120.8° | 119.9° |
| C1 | C | N | S | 175.3° | 126.4° |
| C1 | C | H1 | H2 | 117.7° | 120.4° |
| C | C1 | H3 | H4 | 121.4° | 120.0° |
| C | C1 | C2 | H18 | 107.0° | 58.6° |
| C | C1 | C2 | H19 | 132.7° | 178.6° |
| C3 | C4 | N | H32 | 122.5° | 119.8° |
| C3 | C4 | N | C | 16.1° | 53.3° |
| C3 | C4 | N | S | 106.4° | 126.4° |
| C3 | C4 | C16 | H10 | 37.6° | 171.9° |
| C3 | C4 | C16 | H11 | 82.5° | 51.8° |
| C4 | C3 | C2 | H18 | 168.9° | 58.8° |
| C4 | C3 | C2 | H19 | 70.8° | 178.8° |
| C4 | C3 | H30 | H31 | 119.5° | 120.0° |
| C4 | N | C | S | 124.8° | 179.7° |
| C4 | N | S | O1 | 59.5° | 30.9° |
| C4 | N | S | O | 176.8° | 163.8° |
| C4 | N | S | C5 | 61.7° | 82.6° |
| C4 | N | C | H1 | 171.3° | 66.4° |
| C4 | N | C | H2 | 70.3° | 173.3° |
| N | C4 | C16 | H10 | 79.0° | 52.3° |
| N | C4 | C16 | H11 | 160.8° | 67.7° |
| N | C4 | C3 | H30 | 52.0° | 174.5° |
| N | C4 | C3 | H31 | 171.6° | 65.5° |
| C | N | S | O1 | 178.5° | 148.9° |
| C | N | S | O | 61.3° | 15.9° |
| C | N | S | C5 | 60.3° | 97.6° |
| N | C | H1 | H2 | 117.6° | 120.3° |
| N | C | C1 | H3 | 51.6° | 174.6° |
| N | C | C1 | H4 | 172.6° | 65.4° |
| C | N | C4 | H32 | 138.6° | 66.5° |
| N | S | O1 | O | 118.1° | 122.9° |
| N | S | O1 | C5 | 122.1° | 114.1° |
| N | S | O | C5 | 122.2° | 114.1° |
| N | S | C5 | C6 | 86.5° | 82.6° |
| N | S | C5 | C10 | 92.4° | 97.4° |
| S | N | C | H1 | 64.0° | 113.8° |
| S | N | C | H2 | 54.5° | 6.5° |
| S | N | C4 | H32 | 16.0° | 113.7° |
| O1 | S | O | C5 | 119.5° | 123.0° |
| O1 | S | C5 | C6 | 34.4° | 163.9° |
| O1 | S | C5 | C10 | 146.7° | 16.1° |
| O | S | C5 | C6 | 152.6° | 30.9° |
| O | S | C5 | C10 | 28.5° | 149.0° |
| S | C5 | C6 | C10 | 178.8° | 180.0° |
| S | C5 | C6 | C7 | 179.0° | 180.0° |
| S | C5 | C10 | C9 | 178.9° | 180.0° |
| S | C5 | C10 | H5 | 1.0° | 0.3° |
| S | C5 | C6 | H33 | 1.0° | 0.0° |
| C5 | C6 | C7 | H33 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.0° |
| C6 | C5 | C10 | H5 | 179.9° | 179.7° |
| C5 | C6 | C7 | H34 | 179.6° | 179.9° |
| C7 | C6 | C5 | C10 | 0.2° | 0.0° |
| C6 | C7 | C8 | H34 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.2° | 0.1° |
| C6 | C7 | C8 | N1 | 179.0° | 180.0° |
| C5 | C10 | C9 | H5 | 180.0° | 179.7° |
| C5 | C10 | C9 | C8 | 0.6° | 0.0° |
| C10 | C5 | C6 | H33 | 179.8° | 179.9° |
| C5 | C10 | C9 | H35 | 179.4° | 179.8° |
| C7 | C8 | C9 | C10 | 1.2° | 0.1° |
| C7 | C8 | C9 | N1 | 177.7° | 179.9° |
| C7 | C8 | N1 | C11 | 157.6° | 144.9° |
| C8 | C7 | C6 | H33 | 179.5° | 179.9° |
| C7 | C8 | C9 | H35 | 178.8° | 179.7° |
| C7 | C8 | N1 | H36 | 22.4° | 35.1° |
| C10 | C9 | C8 | H35 | 180.0° | 179.8° |
| C10 | C9 | C8 | N1 | 179.0° | 180.0° |
| C9 | C8 | N1 | C11 | 24.6° | 35.1° |
| C8 | C9 | C10 | H5 | 179.4° | 179.7° |
| C9 | C8 | C7 | H34 | 178.8° | 180.0° |
| C9 | C8 | N1 | H36 | 155.5° | 144.9° |
| C8 | N1 | C11 | H36 | 180.0° | 180.0° |
| C8 | N1 | C11 | C12 | 151.5° | 172.9° |
| C8 | N1 | C11 | O2 | 28.6° | 7.1° |
| N1 | C8 | C7 | H34 | 1.0° | 0.1° |
| N1 | C8 | C9 | H35 | 1.0° | 0.2° |
| N1 | C11 | C12 | C13 | 23.0° | 4.9° |
| N1 | C11 | C12 | O2 | 179.9° | 180.0° |
| N1 | C11 | C12 | N3 | 157.6° | 175.3° |
| F2 | C31 | C14 | C13 | 6.7° | 150.1° |
| F2 | C31 | C14 | F1 | 120.6° | 119.9° |
| F2 | C31 | C14 | F | 121.7° | 120.1° |
| F2 | C31 | F1 | F | 119.3° | 120.0° |
| F2 | C31 | C14 | N2 | 173.7° | 30.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | N3 | 179.4° | 179.7° |
| C13 | C12 | C11 | O2 | 157.1° | 175.0° |
| C12 | C13 | C14 | C31 | 179.8° | 179.9° |
| C12 | C13 | C14 | N2 | 0.2° | 0.0° |
| C13 | C12 | N3 | N2 | 0.4° | 0.4° |
| C13 | C12 | N3 | C15 | 179.9° | 179.8° |
| C14 | C13 | C12 | C11 | 179.6° | 180.0° |
| C13 | C14 | C31 | N2 | 179.6° | 179.9° |
| C13 | C14 | C31 | F1 | 113.9° | 90.0° |
| C13 | C14 | C31 | F | 128.4° | 30.0° |
| C14 | C13 | C12 | N3 | 0.2° | 0.2° |
| C13 | C14 | N2 | N3 | 0.4° | 0.2° |
| C11 | C12 | N3 | N2 | 179.9° | 179.8° |
| C11 | C12 | N3 | C15 | 0.6° | 0.0° |
| C11 | C12 | C13 | H6 | 0.4° | 0.1° |
| C12 | C11 | N1 | H36 | 28.5° | 7.1° |
| O2 | C11 | C12 | N3 | 22.3° | 4.7° |
| O2 | C11 | N1 | H36 | 151.4° | 172.9° |
| C14 | C31 | F1 | F | 118.7° | 120.0° |
| C31 | C14 | N2 | N3 | 180.0° | 179.7° |
| C31 | C14 | C13 | H6 | 0.2° | 0.2° |
| F1 | C31 | C14 | N2 | 65.8° | 89.9° |
| F | C31 | C14 | N2 | 52.0° | 150.1° |
| C12 | N3 | N2 | C14 | 0.5° | 0.4° |
| C12 | N3 | N2 | C15 | 179.6° | 179.8° |
| N3 | C12 | C13 | H6 | 179.9° | 179.9° |
| C12 | N3 | C15 | H7 | 179.4° | 84.3° |
| C12 | N3 | C15 | H8 | 59.5° | 155.7° |
| C12 | N3 | C15 | H9 | 60.5° | 35.7° |
| C14 | N2 | N3 | C15 | 180.0° | 179.8° |
| N2 | C14 | C13 | H6 | 179.8° | 179.9° |
| N2 | N3 | C15 | H7 | 0.0° | 95.4° |
| N2 | N3 | C15 | H8 | 120.0° | 24.6° |
| N2 | N3 | C15 | H9 | 120.0° | 144.6° |
| N3 | C15 | H7 | H8 | 120.0° | 120.1° |
| N3 | C15 | H7 | H9 | 120.0° | 120.0° |
| N3 | C15 | H8 | H9 | 120.0° | 120.0° |
| H1 | C | C1 | H3 | 69.1° | 54.8° |
| H1 | C | C1 | H4 | 51.8° | 174.8° |
| H2 | C | C1 | H3 | 172.4° | 65.6° |
| H2 | C | C1 | H4 | 66.7° | 54.5° |
| H3 | C1 | C2 | H18 | 133.5° | 61.3° |
| H3 | C1 | C2 | H19 | 13.2° | 58.7° |
| H4 | C1 | C2 | H18 | 12.5° | 178.6° |
| H4 | C1 | C2 | H19 | 107.8° | 61.4° |
| H5 | C10 | C9 | H35 | 0.6° | 0.1° |
| H7 | C15 | H8 | H9 | 120.0° | 119.9° |
| H10 | C16 | C17 | H12 | 178.9° | 63.7° |
| H10 | C16 | C17 | H13 | 58.2° | 176.3° |
| H10 | C16 | C4 | H32 | 158.6° | 67.8° |
| H11 | C16 | C17 | H12 | 60.9° | 176.3° |
| H11 | C16 | C17 | H13 | 178.4° | 56.3° |
| H11 | C16 | C4 | H32 | 38.4° | 172.1° |
| H14 | C18 | C19 | H16 | 78.7° | 66.5° |
| H14 | C18 | C19 | H17 | 44.2° | 54.0° |
| H15 | C18 | C19 | H16 | 160.4° | 53.6° |
| H15 | C18 | C19 | H17 | 76.7° | 174.2° |
| H18 | C2 | C3 | H30 | 48.8° | 61.3° |
| H18 | C2 | C3 | H31 | 70.9° | 178.7° |
| H19 | C2 | C3 | H30 | 169.1° | 58.7° |
| H19 | C2 | C3 | H31 | 49.4° | 61.4° |
| H20 | C20 | C21 | H22 | 65.7° | 174.1° |
| H20 | C20 | C21 | H23 | 174.3° | 54.1° |
| H21 | C20 | C21 | H22 | 55.6° | 53.8° |
| H21 | C20 | C21 | H23 | 64.4° | 66.3° |
| H27 | C27 | C28 | H28 | 0.1° | 0.3° |
| H28 | C28 | C29 | H29 | 0.1° | 0.5° |
| H30 | C3 | C4 | H32 | 71.1° | 54.7° |
| H31 | C3 | C4 | H32 | 48.6° | 174.7° |
| H33 | C6 | C7 | H34 | 0.5° | 0.0° |
