A1IEE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.42Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.62Å | |
| S1 | C8 | sing | 1.76Å | 1.76Å | |
| C9 | N1 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.55Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| N1 | C27 | sing | 1.47Å | 1.48Å | |
| C28 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C18 | sing | 1.55Å | 1.55Å | |
| C12 | C13 | sing | 1.54Å | 1.55Å | |
| C12 | C15 | sing | 1.54Å | 1.56Å | |
| C29 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.54Å | 1.56Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.53Å | |
| C27 | C18 | sing | 1.54Å | 1.54Å | |
| C18 | C14 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.54Å | 1.56Å | |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| O3 | C19 | sing | 1.45Å | 1.45Å | |
| O3 | C20 | sing | 1.35Å | 1.35Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C20 | sing | 1.35Å | 1.36Å | |
| N2 | C21 | sing | 1.40Å | 1.42Å | |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | O4 | doub | 1.22Å | 1.21Å | |
| C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | I1 | sing | 2.10Å | 2.11Å | |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.08Å | 1.08Å | |
| C23 | H31 | sing | 1.08Å | 1.08Å | |
| C25 | H32 | sing | 1.08Å | 1.08Å | |
| C26 | H33 | sing | 1.08Å | 1.08Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.08Å | 1.08Å | |
| C29 | H37 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H29 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O1 | 120.0° | 123.2° |
| O2 | S1 | N1 | 106.5° | 106.4° |
| O2 | S1 | C8 | 107.9° | 106.4° |
| O1 | S1 | N1 | 106.1° | 106.4° |
| O1 | S1 | C8 | 106.4° | 106.4° |
| N1 | S1 | C8 | 109.8° | 107.2° |
| S1 | N1 | C9 | 122.6° | 125.6° |
| S1 | N1 | C27 | 120.3° | 125.7° |
| S1 | C8 | C28 | 119.3° | 120.0° |
| S1 | C8 | C7 | 120.6° | 120.0° |
| N1 | C9 | C10 | 102.4° | 107.3° |
| C9 | N1 | C27 | 104.9° | 108.7° |
| N1 | C9 | H13 | 111.2° | 109.9° |
| N1 | C9 | H12 | 111.2° | 109.9° |
| C9 | C10 | C11 | 114.9° | 108.1° |
| C9 | C10 | C18 | 101.8° | 102.6° |
| C9 | C10 | H14 | 108.4° | 112.1° |
| C10 | C9 | H13 | 111.2° | 109.9° |
| C10 | C9 | H12 | 111.2° | 109.9° |
| C10 | C11 | C12 | 114.5° | 109.9° |
| C11 | C10 | C18 | 114.7° | 109.7° |
| C11 | C10 | H14 | 108.5° | 111.9° |
| C10 | C11 | H16 | 108.2° | 109.4° |
| C10 | C11 | H15 | 108.2° | 109.4° |
| C11 | C12 | C13 | 108.8° | 110.9° |
| C11 | C12 | C15 | 113.0° | 111.8° |
| C12 | C11 | H16 | 108.2° | 109.4° |
| C12 | C11 | H15 | 108.2° | 109.4° |
| C11 | C12 | H17 | 115.3° | 114.0° |
| N1 | C27 | C18 | 104.7° | 104.7° |
| N1 | C27 | H34 | 110.6° | 110.4° |
| N1 | C27 | H35 | 110.7° | 110.5° |
| C8 | C28 | C29 | 119.5° | 120.0° |
| C28 | C8 | C7 | 120.1° | 120.0° |
| C8 | C28 | H36 | 120.2° | 120.0° |
| C28 | C29 | C5 | 122.0° | 120.0° |
| C29 | C28 | H36 | 120.3° | 120.0° |
| C28 | C29 | H37 | 119.0° | 120.0° |
| C8 | C7 | C6 | 119.5° | 120.0° |
| C8 | C7 | H11 | 120.2° | 120.0° |
| C10 | C18 | C27 | 105.9° | 102.2° |
| C10 | C18 | C14 | 110.8° | 109.8° |
| C10 | C18 | C19 | 112.4° | 111.2° |
| C18 | C10 | H14 | 108.1° | 112.0° |
| C13 | C12 | C15 | 87.0° | 86.1° |
| C12 | C13 | C14 | 85.1° | 85.3° |
| C13 | C12 | H17 | 114.8° | 115.1° |
| C12 | C13 | H19 | 115.2° | 113.9° |
| C12 | C13 | H18 | 115.1° | 113.9° |
| C12 | C15 | C14 | 84.8° | 85.2° |
| C12 | C15 | C17 | 116.3° | 113.9° |
| C12 | C15 | C16 | 113.6° | 113.9° |
| C15 | C12 | H17 | 114.6° | 116.0° |
| C29 | C5 | C6 | 116.9° | 120.0° |
| C29 | C5 | C2 | 120.6° | 120.0° |
| C5 | C29 | H37 | 119.0° | 119.9° |
| C7 | C6 | C5 | 122.0° | 120.0° |
| C7 | C6 | H10 | 119.0° | 120.0° |
| C6 | C7 | H11 | 120.3° | 120.1° |
| C3 | C2 | C5 | 108.4° | 109.5° |
| C3 | C2 | C1 | 107.7° | 109.5° |
| C3 | C2 | C4 | 107.4° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C13 | C14 | C18 | 111.0° | 112.5° |
| C13 | C14 | C15 | 86.5° | 86.1° |
| C14 | C13 | H19 | 115.1° | 113.9° |
| C14 | C13 | H18 | 115.2° | 113.8° |
| C13 | C14 | H20 | 113.8° | 114.8° |
| C6 | C5 | C2 | 122.5° | 120.0° |
| C5 | C6 | H10 | 119.0° | 120.0° |
| C5 | C2 | C1 | 111.7° | 109.4° |
| C5 | C2 | C4 | 113.5° | 109.5° |
| C27 | C18 | C14 | 109.5° | 110.9° |
| C27 | C18 | C19 | 106.3° | 111.8° |
| C18 | C27 | H34 | 110.7° | 110.4° |
| C18 | C27 | H35 | 110.7° | 110.4° |
| C14 | C18 | C19 | 111.7° | 110.6° |
| C18 | C14 | C15 | 114.5° | 111.0° |
| C18 | C14 | H20 | 114.2° | 114.4° |
| C18 | C19 | O3 | 109.4° | 109.4° |
| C18 | C19 | H27 | 109.5° | 109.5° |
| C18 | C19 | H28 | 109.5° | 109.5° |
| C14 | C15 | C17 | 122.5° | 113.9° |
| C14 | C15 | C16 | 111.8° | 113.9° |
| C15 | C14 | H20 | 113.8° | 114.9° |
| C17 | C15 | C16 | 106.9° | 113.2° |
| C15 | C17 | H26 | 109.5° | 109.5° |
| C15 | C17 | H24 | 109.5° | 109.5° |
| C15 | C17 | H25 | 109.5° | 109.5° |
| C15 | C16 | H21 | 109.5° | 109.5° |
| C15 | C16 | H22 | 109.5° | 109.5° |
| C15 | C16 | H23 | 109.4° | 109.5° |
| C1 | C2 | C4 | 108.0° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C4 | H7 | 109.5° | 109.5° |
| C2 | C4 | H8 | 109.5° | 109.4° |
| C2 | C4 | H9 | 109.5° | 109.4° |
| C19 | O3 | C20 | 116.1° | 117.0° |
| O3 | C19 | H27 | 109.5° | 109.5° |
| O3 | C19 | H28 | 109.5° | 109.5° |
| O3 | C20 | N2 | 108.7° | 120.0° |
| O3 | C20 | O4 | 124.8° | 120.0° |
| C23 | C22 | C21 | 120.3° | 119.9° |
| C22 | C23 | C24 | 119.7° | 120.1° |
| C23 | C22 | H30 | 119.8° | 120.0° |
| C22 | C23 | H31 | 120.1° | 120.0° |
| C22 | C21 | N2 | 118.4° | 120.1° |
| C22 | C21 | C26 | 119.3° | 119.9° |
| C21 | C22 | H30 | 119.8° | 120.1° |
| C20 | N2 | C21 | 128.2° | 120.0° |
| N2 | C20 | O4 | 126.5° | 120.0° |
| C20 | N2 | H29 | 115.9° | 119.9° |
| N2 | C21 | C26 | 122.2° | 120.0° |
| C21 | N2 | H29 | 115.9° | 120.0° |
| C23 | C24 | C25 | 120.5° | 120.1° |
| C23 | C24 | I1 | 119.5° | 120.0° |
| C24 | C23 | H31 | 120.1° | 120.0° |
| C21 | C26 | C25 | 120.3° | 119.9° |
| C21 | C26 | H33 | 119.9° | 120.0° |
| C25 | C24 | I1 | 120.0° | 119.9° |
| C24 | C25 | C26 | 119.8° | 120.0° |
| C24 | C25 | H32 | 120.1° | 119.9° |
| C26 | C25 | H32 | 120.1° | 120.0° |
| C25 | C26 | H33 | 119.9° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H16 | C11 | H15 | 109.4° | 109.4° |
| H19 | C13 | H18 | 109.5° | 113.2° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H21 | C16 | H23 | 109.5° | 109.5° |
| H22 | C16 | H23 | 109.5° | 109.5° |
| H26 | C17 | H24 | 109.5° | 109.4° |
| H26 | C17 | H25 | 109.4° | 109.5° |
| H24 | C17 | H25 | 109.5° | 109.4° |
| H27 | C19 | H28 | 109.5° | 109.4° |
| H34 | C27 | H35 | 109.5° | 110.3° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H5 | C3 | H4 | 109.5° | 109.5° |
| H6 | C3 | H4 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H9 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H13 | C9 | H12 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O1 | N1 | 120.5° | 123.0° |
| O2 | S1 | O1 | C8 | 122.7° | 122.9° |
| O2 | S1 | N1 | C8 | 116.5° | 113.6° |
| O2 | S1 | N1 | C9 | 31.8° | 28.4° |
| O2 | S1 | N1 | C27 | 168.5° | 151.6° |
| O2 | S1 | C8 | C28 | 93.0° | 19.6° |
| O2 | S1 | C8 | C7 | 86.5° | 160.4° |
| O1 | S1 | N1 | C8 | 114.5° | 113.5° |
| O1 | S1 | N1 | C9 | 160.7° | 161.4° |
| O1 | S1 | N1 | C27 | 62.5° | 18.6° |
| O1 | S1 | C8 | C28 | 37.0° | 152.5° |
| O1 | S1 | C8 | C7 | 143.5° | 27.5° |
| S1 | N1 | C9 | C27 | 142.2° | 180.0° |
| S1 | N1 | C9 | C10 | 172.1° | 179.3° |
| N1 | S1 | C8 | C28 | 151.3° | 94.0° |
| N1 | S1 | C8 | C7 | 29.1° | 86.1° |
| S1 | N1 | C27 | C18 | 175.3° | 156.4° |
| S1 | N1 | C27 | H34 | 65.5° | 37.6° |
| S1 | N1 | C27 | H35 | 56.0° | 84.7° |
| S1 | N1 | C9 | H13 | 69.0° | 61.3° |
| S1 | N1 | C9 | H12 | 53.3° | 59.9° |
| C8 | S1 | N1 | C9 | 84.7° | 85.1° |
| C8 | S1 | N1 | C27 | 52.0° | 94.9° |
| S1 | C8 | C28 | C7 | 179.5° | 180.0° |
| S1 | C8 | C28 | C29 | 179.9° | 180.0° |
| S1 | C8 | C7 | C6 | 179.8° | 180.0° |
| S1 | C8 | C28 | H36 | 0.1° | 0.2° |
| S1 | C8 | C7 | H11 | 0.2° | 0.1° |
| N1 | C9 | C10 | H13 | 118.8° | 119.4° |
| N1 | C9 | C10 | H12 | 118.9° | 119.4° |
| N1 | C9 | C10 | C11 | 84.7° | 93.7° |
| N1 | C9 | C10 | C18 | 39.8° | 22.3° |
| C9 | N1 | C27 | C18 | 32.0° | 23.6° |
| N1 | C9 | C10 | H14 | 153.7° | 142.6° |
| C9 | N1 | C27 | H34 | 151.2° | 142.4° |
| C9 | N1 | C27 | H35 | 87.3° | 95.3° |
| N1 | C9 | H13 | H12 | 123.3° | 121.1° |
| C9 | C10 | C11 | C18 | 117.5° | 111.1° |
| C9 | C10 | C11 | H14 | 121.5° | 123.9° |
| C9 | C10 | C11 | C12 | 132.7° | 151.1° |
| C10 | C9 | N1 | C27 | 45.6° | 0.7° |
| C9 | C10 | C18 | H14 | 114.1° | 120.4° |
| C9 | C10 | C18 | C27 | 20.4° | 35.5° |
| C9 | C10 | C18 | C14 | 139.1° | 153.2° |
| C9 | C10 | C18 | C19 | 95.1° | 84.0° |
| C9 | C10 | C11 | H16 | 106.5° | 88.8° |
| C9 | C10 | C11 | H15 | 12.0° | 31.0° |
| C10 | C9 | H13 | H12 | 123.3° | 121.1° |
| C10 | C11 | C12 | H16 | 120.8° | 120.1° |
| C10 | C11 | C12 | H15 | 120.8° | 120.1° |
| C11 | C10 | C18 | H14 | 121.2° | 124.9° |
| C10 | C11 | C12 | C13 | 56.2° | 70.1° |
| C10 | C11 | C12 | C15 | 38.6° | 24.1° |
| C11 | C10 | C18 | C27 | 104.3° | 79.3° |
| C11 | C10 | C18 | C14 | 14.3° | 38.4° |
| C11 | C10 | C18 | C19 | 140.1° | 161.2° |
| C10 | C11 | H16 | H15 | 117.7° | 119.8° |
| C10 | C11 | C12 | H17 | 173.1° | 158.0° |
| C11 | C10 | C9 | H13 | 156.4° | 25.7° |
| C11 | C10 | C9 | H12 | 34.1° | 146.9° |
| C12 | C11 | C10 | C18 | 15.2° | 40.0° |
| C11 | C12 | C13 | C15 | 113.3° | 111.8° |
| C11 | C12 | C13 | H17 | 130.9° | 131.2° |
| C11 | C12 | C15 | H17 | 134.8° | 133.0° |
| C11 | C12 | C13 | C14 | 83.1° | 81.1° |
| C11 | C12 | C15 | C14 | 79.1° | 80.3° |
| C11 | C12 | C15 | C17 | 44.7° | 33.8° |
| C11 | C12 | C15 | C16 | 169.4° | 165.7° |
| C12 | C11 | C10 | H14 | 105.8° | 85.0° |
| C12 | C11 | H16 | H15 | 117.7° | 119.8° |
| C11 | C12 | C13 | H19 | 161.4° | 164.8° |
| C11 | C12 | C13 | H18 | 32.5° | 32.9° |
| N1 | C27 | C18 | C10 | 6.3° | 36.8° |
| N1 | C27 | C18 | H34 | 119.2° | 118.8° |
| N1 | C27 | C18 | H35 | 119.2° | 119.0° |
| N1 | C27 | C18 | C14 | 113.2° | 153.8° |
| N1 | C27 | C18 | C19 | 125.9° | 82.2° |
| N1 | C27 | H34 | H35 | 122.2° | 122.4° |
| C27 | N1 | C9 | H13 | 73.2° | 118.7° |
| C27 | N1 | C9 | H12 | 164.5° | 120.1° |
| C8 | C28 | C29 | H36 | 180.0° | 179.8° |
| C8 | C28 | C29 | C5 | 0.2° | 0.1° |
| C28 | C8 | C7 | C6 | 0.3° | NaN° |
| C8 | C28 | C29 | H37 | 179.8° | 180.0° |
| C28 | C8 | C7 | H11 | 179.7° | 179.9° |
| C29 | C28 | C8 | C7 | 0.4° | 0.1° |
| C28 | C29 | C5 | H37 | 180.0° | 179.9° |
| C28 | C29 | C5 | C6 | 0.8° | 0.1° |
| C28 | C29 | C5 | C2 | 178.8° | 180.0° |
| C8 | C7 | C6 | H11 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C7 | C8 | C28 | H36 | 179.6° | 179.7° |
| C8 | C7 | C6 | H10 | 179.6° | 180.0° |
| C10 | C18 | C14 | C13 | 55.6° | 67.3° |
| C10 | C18 | C27 | C14 | 119.5° | 117.0° |
| C10 | C18 | C27 | C19 | 119.7° | 119.0° |
| C10 | C18 | C14 | C19 | 126.1° | 123.2° |
| C10 | C18 | C14 | C15 | 40.4° | 27.3° |
| C10 | C18 | C19 | O3 | 57.3° | 59.8° |
| C18 | C10 | C11 | H16 | 135.9° | 160.1° |
| C18 | C10 | C11 | H15 | 105.5° | 80.1° |
| C10 | C18 | C14 | H20 | 174.1° | 159.3° |
| C10 | C18 | C19 | H27 | 62.7° | 60.2° |
| C10 | C18 | C19 | H28 | 177.3° | 179.8° |
| C10 | C18 | C27 | H34 | 125.5° | 155.7° |
| C10 | C18 | C27 | H35 | 113.0° | 82.1° |
| C18 | C10 | C9 | H13 | 79.0° | 141.7° |
| C18 | C10 | C9 | H12 | 158.7° | 97.2° |
| C13 | C12 | C15 | H17 | 116.0° | 116.1° |
| C12 | C13 | C14 | H19 | 115.6° | 114.1° |
| C12 | C13 | C14 | H18 | 115.5° | 114.1° |
| C12 | C13 | C14 | C18 | 84.9° | 80.5° |
| C13 | C12 | C15 | C14 | 30.1° | 30.7° |
| C13 | C12 | C15 | C17 | 153.9° | 144.7° |
| C13 | C12 | C15 | C16 | 81.4° | 83.4° |
| C13 | C12 | C11 | H16 | 177.0° | 169.8° |
| C13 | C12 | C11 | H15 | 64.5° | 50.0° |
| C12 | C13 | H19 | H18 | 131.6° | 132.3° |
| C12 | C13 | C14 | H20 | 144.6° | 146.3° |
| C12 | C15 | C14 | C18 | 81.5° | 82.0° |
| C12 | C15 | C14 | C17 | 117.9° | 114.1° |
| C12 | C15 | C14 | C16 | 113.4° | 114.0° |
| C12 | C15 | C17 | C16 | 128.1° | 132.2° |
| C15 | C12 | C11 | H16 | 82.1° | 96.0° |
| C15 | C12 | C11 | H15 | 159.4° | 144.2° |
| C15 | C12 | C13 | H19 | 85.3° | 83.3° |
| C15 | C12 | C13 | H18 | 145.8° | 144.8° |
| C12 | C15 | C14 | H20 | 144.5° | 146.3° |
| C12 | C15 | C16 | H21 | 180.0° | 40.5° |
| C12 | C15 | C16 | H22 | 60.0° | 160.5° |
| C12 | C15 | C16 | H23 | 60.0° | 79.5° |
| C12 | C15 | C17 | H26 | 180.0° | 23.9° |
| C12 | C15 | C17 | H24 | 60.0° | 143.8° |
| C12 | C15 | C17 | H25 | 60.0° | 96.1° |
| C29 | C5 | C6 | C7 | 0.9° | 0.0° |
| C29 | C5 | C2 | C3 | 74.0° | 57.4° |
| C29 | C5 | C6 | C2 | 177.9° | 179.9° |
| C29 | C5 | C2 | C1 | 44.4° | 62.6° |
| C29 | C5 | C2 | C4 | 166.8° | 177.4° |
| C5 | C29 | C28 | H36 | 179.8° | 179.7° |
| C29 | C5 | C6 | H10 | 179.1° | 180.0° |
| C7 | C6 | C5 | H10 | 180.0° | 180.0° |
| C7 | C6 | C5 | C2 | 178.8° | 179.9° |
| C3 | C2 | C5 | C6 | 103.8° | 122.6° |
| C3 | C2 | C5 | C1 | 118.4° | 120.0° |
| C3 | C2 | C5 | C4 | 119.2° | 120.1° |
| C3 | C2 | C1 | C4 | 115.7° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H4 | 120.0° | 120.0° |
| C2 | C3 | H6 | H4 | 120.0° | 120.0° |
| C3 | C2 | C4 | H7 | 180.0° | 177.5° |
| C3 | C2 | C4 | H8 | 60.0° | 57.5° |
| C3 | C2 | C4 | H9 | 60.0° | 62.5° |
| C13 | C14 | C18 | C27 | 60.9° | 44.9° |
| C13 | C14 | C18 | C15 | 95.9° | 94.7° |
| C13 | C14 | C18 | H20 | 130.3° | 133.4° |
| C13 | C14 | C18 | C19 | 178.3° | 169.5° |
| C13 | C14 | C15 | H20 | 114.6° | 115.6° |
| C13 | C14 | C15 | C17 | 147.9° | 144.8° |
| C13 | C14 | C15 | C16 | 83.4° | 83.3° |
| C14 | C13 | C12 | H17 | 146.0° | 147.7° |
| C14 | C13 | H19 | H18 | 131.7° | 132.1° |
| C6 | C5 | C2 | C1 | 137.8° | 117.4° |
| C6 | C5 | C2 | C4 | 15.4° | 2.5° |
| C6 | C5 | C29 | H37 | 179.2° | 180.0° |
| C5 | C6 | C7 | H11 | 179.6° | 179.9° |
| C5 | C2 | C1 | C4 | 125.4° | 120.0° |
| C5 | C2 | C1 | H1 | 61.2° | 180.0° |
| C5 | C2 | C1 | H2 | 58.9° | 60.0° |
| C5 | C2 | C1 | H3 | 178.8° | 60.0° |
| C2 | C5 | C29 | H37 | 1.2° | 0.1° |
| C5 | C2 | C3 | H5 | 180.0° | 175.1° |
| C5 | C2 | C3 | H6 | 60.0° | 55.1° |
| C5 | C2 | C3 | H4 | 60.0° | 64.8° |
| C5 | C2 | C4 | H7 | 60.2° | 57.4° |
| C5 | C2 | C4 | H8 | 179.7° | 62.5° |
| C5 | C2 | C4 | H9 | 59.8° | 177.5° |
| C2 | C5 | C6 | H10 | 1.2° | 0.1° |
| C27 | C18 | C14 | C19 | 117.5° | 124.7° |
| C27 | C18 | C14 | C15 | 156.8° | 139.5° |
| C27 | C18 | C19 | O3 | 58.0° | 53.7° |
| C27 | C18 | C10 | H14 | 134.5° | 155.9° |
| C27 | C18 | C14 | H20 | 69.5° | 88.5° |
| C27 | C18 | C19 | H27 | 178.1° | 173.7° |
| C27 | C18 | C19 | H28 | 62.0° | 66.3° |
| C18 | C27 | H34 | H35 | 122.2° | 122.3° |
| C18 | C14 | C15 | H20 | 134.0° | 131.7° |
| C18 | C14 | C15 | C17 | 36.4° | 32.1° |
| C18 | C14 | C15 | C16 | 165.1° | 164.0° |
| C14 | C18 | C19 | O3 | 177.4° | 177.8° |
| C14 | C18 | C10 | H14 | 106.9° | 86.4° |
| C18 | C14 | C13 | H19 | 159.5° | 165.4° |
| C18 | C14 | C13 | H18 | 30.6° | 33.6° |
| C14 | C18 | C19 | H27 | 62.6° | 62.1° |
| C14 | C18 | C19 | H28 | 57.4° | 57.8° |
| C14 | C18 | C27 | H34 | 6.0° | 87.4° |
| C14 | C18 | C27 | H35 | 127.5° | 34.8° |
| C19 | C18 | C14 | C15 | 85.8° | 95.8° |
| C18 | C19 | O3 | H27 | 120.0° | 120.0° |
| C18 | C19 | O3 | H28 | 120.0° | 120.0° |
| C18 | C19 | O3 | C20 | 149.3° | 178.2° |
| C19 | C18 | C10 | H14 | 18.9° | 36.4° |
| C19 | C18 | C14 | H20 | 48.0° | 36.2° |
| C18 | C19 | H27 | H28 | 120.0° | 120.0° |
| C19 | C18 | C27 | H34 | 114.9° | 36.6° |
| C19 | C18 | C27 | H35 | 6.7° | 158.8° |
| C14 | C15 | C17 | C16 | 130.8° | 132.3° |
| C14 | C15 | C12 | H17 | 146.1° | 146.8° |
| C15 | C14 | C13 | H19 | 85.5° | 83.5° |
| C15 | C14 | C13 | H18 | 145.6° | 144.8° |
| C14 | C15 | C16 | H21 | 86.1° | 55.0° |
| C14 | C15 | C16 | H22 | 153.9° | 65.0° |
| C14 | C15 | C16 | H23 | 33.9° | 175.0° |
| C14 | C15 | C17 | H26 | 78.9° | 119.4° |
| C14 | C15 | C17 | H24 | 41.1° | 120.6° |
| C14 | C15 | C17 | H25 | 161.2° | 0.6° |
| C17 | C15 | C12 | H17 | 90.1° | 99.2° |
| C17 | C15 | C14 | H20 | 97.6° | 99.6° |
| C17 | C15 | C16 | H21 | 50.4° | 172.7° |
| C17 | C15 | C16 | H22 | 69.6° | 67.3° |
| C17 | C15 | C16 | H23 | 170.4° | 52.7° |
| C15 | C17 | H26 | H24 | 120.0° | 120.0° |
| C15 | C17 | H26 | H25 | 120.0° | 120.1° |
| C15 | C17 | H24 | H25 | 120.0° | 120.1° |
| C16 | C15 | C12 | H17 | 34.6° | 32.7° |
| C16 | C15 | C14 | H20 | 31.1° | 32.3° |
| C15 | C16 | H21 | H22 | 120.0° | 120.0° |
| C15 | C16 | H21 | H23 | 120.0° | 120.0° |
| C15 | C16 | H22 | H23 | 120.0° | 120.0° |
| C16 | C15 | C17 | H26 | 51.9° | 108.3° |
| C16 | C15 | C17 | H24 | 171.9° | 11.6° |
| C16 | C15 | C17 | H25 | 68.1° | 131.6° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 59.0° | 64.9° |
| C1 | C2 | C3 | H6 | 61.0° | 175.1° |
| C1 | C2 | C3 | H4 | 179.0° | 55.1° |
| C1 | C2 | C4 | H7 | 64.2° | 62.5° |
| C1 | C2 | C4 | H8 | 55.8° | 177.5° |
| C1 | C2 | C4 | H9 | 175.8° | 57.5° |
| C4 | C2 | C1 | H1 | 64.3° | 60.0° |
| C4 | C2 | C1 | H2 | 175.7° | 180.0° |
| C4 | C2 | C1 | H3 | 55.7° | 60.0° |
| C4 | C2 | C3 | H5 | 57.1° | 55.1° |
| C4 | C2 | C3 | H6 | 177.1° | 64.9° |
| C4 | C2 | C3 | H4 | 62.9° | 175.1° |
| C2 | C4 | H7 | H8 | 120.0° | 119.9° |
| C2 | C4 | H7 | H9 | 120.0° | 120.0° |
| C2 | C4 | H8 | H9 | 120.0° | 120.0° |
| C19 | O3 | C20 | N2 | 178.1° | 176.4° |
| C19 | O3 | C20 | O4 | 1.0° | 3.6° |
| O3 | C19 | H27 | H28 | 120.0° | 120.0° |
| O3 | C20 | N2 | O4 | 179.1° | 180.0° |
| O3 | C20 | N2 | C21 | 173.8° | 174.5° |
| C20 | O3 | C19 | H27 | 90.7° | 58.2° |
| C20 | O3 | C19 | H28 | 29.3° | 61.8° |
| O3 | C20 | N2 | H29 | 6.2° | 5.5° |
| C23 | C22 | C21 | H30 | 180.0° | 180.0° |
| C23 | C22 | C21 | N2 | 179.3° | 179.7° |
| C22 | C23 | C24 | H31 | 180.0° | 180.0° |
| C23 | C22 | C21 | C26 | 0.5° | 0.0° |
| C22 | C23 | C24 | C25 | 0.5° | 0.0° |
| C22 | C23 | C24 | I1 | 179.6° | 180.0° |
| C22 | C21 | N2 | C20 | 164.1° | 33.6° |
| C22 | C21 | N2 | C26 | 178.7° | 179.7° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C26 | C25 | 0.8° | 0.1° |
| C21 | C22 | C23 | H31 | 179.6° | 180.0° |
| C22 | C21 | C26 | H33 | 179.2° | 179.9° |
| C22 | C21 | N2 | H29 | 16.0° | 146.4° |
| C20 | N2 | C21 | H29 | 180.0° | 180.0° |
| C20 | N2 | C21 | C26 | 14.7° | 146.7° |
| C21 | N2 | C20 | O4 | 5.3° | 5.6° |
| N2 | C21 | C26 | C25 | 179.5° | 179.7° |
| N2 | C21 | C22 | H30 | 0.7° | 0.3° |
| N2 | C21 | C26 | H33 | 0.5° | 0.2° |
| C23 | C24 | C25 | I1 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 0.7° | 0.0° |
| C24 | C23 | C22 | H30 | 179.6° | 180.0° |
| C23 | C24 | C25 | H32 | 179.3° | 180.0° |
| O4 | C20 | N2 | H29 | 174.7° | 174.5° |
| C21 | C26 | C25 | C24 | 0.9° | 0.1° |
| C21 | C26 | C25 | H33 | 180.0° | 179.9° |
| C26 | C21 | C22 | H30 | 179.4° | 180.0° |
| C21 | C26 | C25 | H32 | 179.1° | 180.0° |
| C26 | C21 | N2 | H29 | 165.3° | 33.4° |
| C24 | C25 | C26 | H32 | 180.0° | 179.9° |
| C25 | C24 | C23 | H31 | 179.5° | 180.0° |
| C24 | C25 | C26 | H33 | 179.1° | 180.0° |
| I1 | C24 | C25 | C26 | 179.3° | 179.9° |
| I1 | C24 | C23 | H31 | 0.4° | 0.0° |
| I1 | C24 | C25 | H32 | 0.7° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H14 | C10 | C11 | H16 | 15.0° | 35.1° |
| H14 | C10 | C11 | H15 | 133.5° | 154.9° |
| H14 | C10 | C9 | H13 | 34.8° | 98.0° |
| H14 | C10 | C9 | H12 | 87.5° | 23.2° |
| H16 | C11 | C12 | H17 | 52.4° | 37.9° |
| H15 | C11 | C12 | H17 | 66.1° | 81.9° |
| H17 | C12 | C13 | H19 | 30.5° | 33.6° |
| H17 | C12 | C13 | H18 | 98.4° | 98.3° |
| H19 | C13 | C14 | H20 | 29.0° | 32.2° |
| H18 | C13 | C14 | H20 | 99.9° | 99.5° |
| H21 | C16 | H22 | H23 | 120.0° | 120.0° |
| H26 | C17 | H24 | H25 | 120.0° | 119.9° |
| H30 | C22 | C23 | H31 | 0.4° | 0.0° |
| H32 | C25 | C26 | H33 | 0.9° | 0.1° |
| H36 | C28 | C29 | H37 | 0.2° | 0.2° |
| H5 | C3 | H6 | H4 | 120.0° | 120.0° |
| H7 | C4 | H8 | H9 | 119.9° | 120.1° |
| H10 | C6 | C7 | H11 | 0.4° | 0.0° |
