A1KEE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| O29 | S27 | doub | 1.42Å | 1.43Å | |
| O30 | S27 | doub | 1.42Å | 1.44Å | |
| S27 | C28 | sing | 1.81Å | 1.75Å | |
| S27 | C26 | sing | 1.76Å | 1.78Å | |
| C17 | N16 | sing | 1.47Å | 1.46Å | |
| C18 | N16 | sing | 1.46Å | 1.48Å | |
| C18 | C20 | sing | 1.53Å | 1.55Å | |
| N16 | C14 | sing | 1.35Å | 1.35Å | |
| C26 | C31 | doub | 1.37Å | 1.39Å | Aromatic |
| C26 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C20 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C31 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | O15 | doub | 1.22Å | 1.21Å | |
| C14 | C13 | sing | 1.48Å | 1.50Å | |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | sing | 1.48Å | 1.48Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | S2 | sing | 1.81Å | 1.80Å | |
| C3 | S2 | sing | 1.76Å | 1.77Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C5 | doub | 1.39Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | F6 | sing | 1.35Å | 1.35Å | |
| C23 | C22 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | N16 | 111.0° | 109.5° |
| C19 | C18 | C20 | 114.2° | 109.4° |
| C19 | C18 | H12 | 106.4° | 109.5° |
| C18 | C19 | H13 | 109.5° | 109.4° |
| C18 | C19 | H14 | 109.4° | 109.5° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| O29 | S27 | O30 | 117.1° | 121.1° |
| O29 | S27 | C28 | 109.6° | 110.5° |
| O29 | S27 | C26 | 108.9° | 104.3° |
| O30 | S27 | C28 | 108.3° | 110.5° |
| O30 | S27 | C26 | 108.8° | 104.3° |
| C28 | S27 | C26 | 103.3° | 104.4° |
| S27 | C28 | H27 | 109.5° | 109.5° |
| S27 | C28 | H28 | 109.5° | 109.4° |
| S27 | C28 | H29 | 109.5° | 109.4° |
| S27 | C26 | C31 | 116.6° | 119.9° |
| S27 | C26 | C13 | 122.6° | 119.9° |
| C17 | N16 | C18 | 117.3° | 120.0° |
| C17 | N16 | C14 | 123.6° | 120.0° |
| N16 | C17 | H9 | 109.5° | 109.5° |
| N16 | C17 | H10 | 109.5° | 109.5° |
| N16 | C17 | H11 | 109.5° | 109.5° |
| N16 | C18 | C20 | 111.6° | 109.5° |
| C18 | N16 | C14 | 119.0° | 120.0° |
| N16 | C18 | H12 | 106.9° | 109.5° |
| C18 | C20 | C25 | 112.1° | 109.5° |
| C18 | C20 | C21 | 111.7° | 109.5° |
| C20 | C18 | H12 | 106.2° | 109.4° |
| C18 | C20 | H16 | 107.7° | 109.5° |
| N16 | C14 | O15 | 122.3° | 120.0° |
| N16 | C14 | C13 | 118.9° | 120.0° |
| C31 | C26 | C13 | 120.7° | 120.2° |
| C26 | C31 | C10 | 120.2° | 120.1° |
| C26 | C31 | H30 | 119.9° | 120.0° |
| C26 | C13 | C14 | 122.0° | 120.1° |
| C26 | C13 | C12 | 118.6° | 119.9° |
| C20 | C25 | C24 | 112.2° | 109.5° |
| C25 | C20 | C21 | 109.4° | 109.5° |
| C25 | C20 | H16 | 107.9° | 109.4° |
| C20 | C25 | H25 | 108.8° | 109.5° |
| C20 | C25 | H26 | 108.8° | 109.4° |
| C25 | C24 | C23 | 111.5° | 109.5° |
| C25 | C24 | H23 | 109.0° | 109.5° |
| C25 | C24 | H24 | 109.0° | 109.5° |
| C24 | C25 | H25 | 108.8° | 109.5° |
| C24 | C25 | H26 | 108.8° | 109.5° |
| C20 | C21 | C22 | 113.0° | 109.5° |
| C21 | C20 | H16 | 107.9° | 109.5° |
| C20 | C21 | H17 | 108.6° | 109.4° |
| C20 | C21 | H18 | 108.6° | 109.4° |
| C31 | C10 | C9 | 121.2° | 120.0° |
| C31 | C10 | C11 | 118.7° | 120.0° |
| C10 | C31 | H30 | 119.9° | 119.9° |
| O15 | C14 | C13 | 118.8° | 120.0° |
| C14 | C13 | C12 | 119.4° | 120.0° |
| C13 | C12 | C11 | 120.5° | 119.8° |
| C13 | C12 | H8 | 119.7° | 120.1° |
| C24 | C23 | C22 | 109.9° | 109.5° |
| C24 | C23 | H21 | 109.4° | 109.5° |
| C24 | C23 | H22 | 109.4° | 109.5° |
| C23 | C24 | H23 | 109.0° | 109.5° |
| C23 | C24 | H24 | 108.9° | 109.5° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C10 | C9 | C8 | 116.8° | 120.1° |
| C10 | C9 | C3 | 124.5° | 120.2° |
| C10 | C11 | C12 | 121.2° | 119.9° |
| C10 | C11 | H7 | 119.4° | 120.1° |
| C12 | C11 | H7 | 119.4° | 120.0° |
| C11 | C12 | H8 | 119.7° | 120.1° |
| C8 | C9 | C3 | 118.7° | 119.7° |
| C9 | C8 | C7 | 121.2° | 120.0° |
| C9 | C8 | H6 | 119.4° | 120.0° |
| C9 | C3 | S2 | 118.9° | 120.1° |
| C9 | C3 | C4 | 119.8° | 119.8° |
| C21 | C22 | C23 | 112.3° | 109.5° |
| C22 | C21 | H17 | 108.6° | 109.5° |
| C22 | C21 | H18 | 108.6° | 109.5° |
| C21 | C22 | H19 | 108.8° | 109.4° |
| C21 | C22 | H20 | 108.8° | 109.5° |
| C8 | C7 | C5 | 118.0° | 120.3° |
| C8 | C7 | H5 | 121.0° | 119.9° |
| C7 | C8 | H6 | 119.4° | 120.0° |
| C1 | S2 | C3 | 102.0° | 103.0° |
| S2 | C1 | H1 | 109.5° | 109.4° |
| S2 | C1 | H2 | 109.5° | 109.4° |
| S2 | C1 | H3 | 109.5° | 109.4° |
| S2 | C3 | C4 | 121.2° | 120.1° |
| C3 | C4 | C5 | 118.6° | 120.0° |
| C3 | C4 | H4 | 120.7° | 120.0° |
| C7 | C5 | C4 | 123.6° | 120.3° |
| C7 | C5 | F6 | 118.5° | 119.8° |
| C5 | C7 | H5 | 121.0° | 119.8° |
| C4 | C5 | F6 | 117.9° | 119.9° |
| C5 | C4 | H4 | 120.7° | 120.0° |
| C23 | C22 | H19 | 108.8° | 109.5° |
| C23 | C22 | H20 | 108.8° | 109.4° |
| C22 | C23 | H21 | 109.4° | 109.4° |
| C22 | C23 | H22 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H9 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.4° | 109.4° |
| H23 | C24 | H24 | 109.5° | 109.5° |
| H25 | C25 | H26 | 109.5° | 109.5° |
| H27 | C28 | H28 | 109.4° | 109.5° |
| H27 | C28 | H29 | 109.5° | 109.5° |
| H28 | C28 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | N16 | C17 | 54.5° | 123.5° |
| C19 | C18 | N16 | C20 | 128.6° | 120.0° |
| C19 | C18 | N16 | H12 | 115.7° | 120.1° |
| C19 | C18 | C20 | H12 | 116.9° | 120.0° |
| C19 | C18 | N16 | C14 | 124.3° | 56.5° |
| C19 | C18 | C20 | C25 | 56.6° | 64.7° |
| C19 | C18 | C20 | C21 | 179.7° | 175.2° |
| C18 | C19 | H13 | H14 | 120.0° | 120.0° |
| C18 | C19 | H13 | H15 | 120.0° | 120.0° |
| C18 | C19 | H14 | H15 | 120.0° | 120.0° |
| C19 | C18 | C20 | H16 | 62.0° | 55.2° |
| O29 | S27 | O30 | C28 | 124.4° | 131.5° |
| O29 | S27 | O30 | C26 | 124.0° | 116.8° |
| O29 | S27 | C28 | C26 | 115.9° | 111.6° |
| O29 | S27 | C26 | C31 | 147.5° | 128.9° |
| O29 | S27 | C26 | C13 | 35.8° | 50.5° |
| O29 | S27 | C28 | H27 | 180.0° | 51.6° |
| O29 | S27 | C28 | H28 | 60.0° | 68.4° |
| O29 | S27 | C28 | H29 | 60.0° | 171.6° |
| O30 | S27 | C28 | C26 | 115.3° | 111.6° |
| O30 | S27 | C26 | C31 | 18.8° | 1.0° |
| O30 | S27 | C26 | C13 | 164.6° | 178.4° |
| O30 | S27 | C28 | H27 | 51.2° | 171.6° |
| O30 | S27 | C28 | H28 | 171.2° | 68.3° |
| O30 | S27 | C28 | H29 | 68.9° | 51.6° |
| C28 | S27 | C26 | C31 | 96.1° | 115.0° |
| C28 | S27 | C26 | C13 | 80.6° | 65.5° |
| S27 | C28 | H27 | H28 | 120.0° | 120.0° |
| S27 | C28 | H27 | H29 | 120.0° | 120.0° |
| S27 | C28 | H28 | H29 | 120.0° | 119.9° |
| S27 | C26 | C31 | C13 | 176.7° | 179.4° |
| S27 | C26 | C31 | C10 | 176.9° | 180.0° |
| S27 | C26 | C13 | C14 | 1.9° | 0.3° |
| S27 | C26 | C13 | C12 | 176.8° | 179.7° |
| C26 | S27 | C28 | H27 | 64.1° | 60.0° |
| C26 | S27 | C28 | H28 | 55.9° | 180.0° |
| C26 | S27 | C28 | H29 | 175.9° | 60.0° |
| S27 | C26 | C31 | H30 | 3.1° | 0.5° |
| C17 | N16 | C18 | C14 | 178.8° | 179.9° |
| C17 | N16 | C18 | C20 | 74.1° | 116.5° |
| C17 | N16 | C14 | O15 | 174.2° | 176.5° |
| C17 | N16 | C14 | C13 | 4.5° | 3.6° |
| N16 | C17 | H9 | H10 | 120.0° | 120.0° |
| N16 | C17 | H9 | H11 | 120.0° | 120.0° |
| N16 | C17 | H10 | H11 | 120.0° | 120.0° |
| C17 | N16 | C18 | H12 | 170.2° | 3.4° |
| N16 | C18 | C20 | H12 | 116.2° | 120.0° |
| N16 | C18 | C20 | C25 | 176.6° | 175.3° |
| N16 | C18 | C20 | C21 | 53.4° | 55.2° |
| C18 | N16 | C14 | O15 | 4.4° | 3.5° |
| C18 | N16 | C14 | C13 | 176.8° | 176.4° |
| C18 | N16 | C17 | H9 | 180.0° | 85.6° |
| C18 | N16 | C17 | H10 | 60.0° | 34.4° |
| C18 | N16 | C17 | H11 | 60.0° | 154.4° |
| N16 | C18 | C19 | H13 | 180.0° | 60.0° |
| N16 | C18 | C19 | H14 | 60.0° | 180.0° |
| N16 | C18 | C19 | H15 | 60.0° | 59.9° |
| N16 | C18 | C20 | H16 | 64.9° | 64.8° |
| C20 | C18 | N16 | C14 | 107.1° | 63.4° |
| C18 | C20 | C25 | C21 | 124.5° | 120.0° |
| C18 | C20 | C25 | H16 | 118.4° | 120.0° |
| C18 | C20 | C25 | C24 | 178.2° | NaN° |
| C18 | C20 | C21 | H16 | 118.2° | 120.0° |
| C18 | C20 | C21 | C22 | 176.1° | 180.0° |
| C20 | C18 | C19 | H13 | 52.8° | 180.0° |
| C20 | C18 | C19 | H14 | 67.2° | 60.0° |
| C20 | C18 | C19 | H15 | 172.8° | 60.0° |
| C18 | C20 | C21 | H17 | 55.6° | 60.0° |
| C18 | C20 | C21 | H18 | 63.4° | 60.0° |
| C18 | C20 | C25 | H25 | 61.4° | 60.0° |
| C18 | C20 | C25 | H26 | 57.8° | 60.0° |
| N16 | C14 | C13 | C26 | 106.2° | 117.8° |
| N16 | C14 | O15 | C13 | 178.8° | 179.9° |
| N16 | C14 | C13 | C12 | 75.2° | 62.2° |
| C14 | N16 | C17 | H9 | 1.3° | 94.4° |
| C14 | N16 | C17 | H10 | 118.7° | 145.6° |
| C14 | N16 | C17 | H11 | 121.3° | 25.7° |
| C14 | N16 | C18 | H12 | 8.6° | 176.6° |
| C26 | C31 | C10 | H30 | 180.0° | 179.5° |
| C31 | C26 | C13 | C14 | 178.4° | 179.7° |
| C31 | C26 | C13 | C12 | 0.3° | 0.3° |
| C26 | C31 | C10 | C9 | 178.8° | 179.8° |
| C26 | C31 | C10 | C11 | 0.0° | 0.5° |
| C13 | C26 | C31 | C10 | 0.1° | 0.5° |
| C26 | C13 | C14 | O15 | 72.6° | 62.1° |
| C26 | C13 | C14 | C12 | 178.6° | 180.0° |
| C26 | C13 | C12 | C11 | 0.3° | 0.0° |
| C26 | C13 | C12 | H8 | 179.7° | 180.0° |
| C13 | C26 | C31 | H30 | 179.9° | 180.0° |
| C20 | C25 | C24 | H25 | 120.4° | 120.1° |
| C20 | C25 | C24 | H26 | 120.4° | 120.0° |
| C25 | C20 | C21 | H16 | 117.1° | 120.0° |
| C20 | C25 | C24 | C23 | 58.4° | 60.0° |
| C25 | C20 | C21 | C22 | 51.4° | 60.0° |
| C25 | C20 | C18 | H12 | 60.4° | 55.3° |
| C25 | C20 | C21 | H17 | 69.1° | 60.0° |
| C25 | C20 | C21 | H18 | 171.9° | 180.0° |
| C20 | C25 | C24 | H23 | 61.9° | 180.0° |
| C20 | C25 | C24 | H24 | 178.7° | 60.0° |
| C20 | C25 | H25 | H26 | 118.8° | 120.0° |
| C24 | C25 | C20 | C21 | 53.7° | 60.0° |
| C25 | C24 | C23 | H23 | 120.3° | 120.0° |
| C25 | C24 | C23 | H24 | 120.3° | 120.0° |
| C25 | C24 | C23 | C22 | 57.6° | 60.0° |
| C24 | C25 | C20 | H16 | 63.4° | 60.0° |
| C25 | C24 | C23 | H21 | 177.6° | 60.0° |
| C25 | C24 | C23 | H22 | 62.5° | 180.0° |
| C25 | C24 | H23 | H24 | 119.1° | 120.0° |
| C24 | C25 | H25 | H26 | 118.8° | 120.0° |
| C20 | C21 | C22 | H17 | 120.5° | 120.0° |
| C20 | C21 | C22 | H18 | 120.5° | 120.0° |
| C20 | C21 | C22 | C23 | 53.3° | 60.0° |
| C21 | C20 | C18 | H12 | 62.8° | 64.8° |
| C20 | C21 | H17 | H18 | 118.4° | 119.9° |
| C20 | C21 | C22 | H19 | 173.7° | 180.0° |
| C20 | C21 | C22 | H20 | 67.1° | 60.0° |
| C21 | C20 | C25 | H25 | 174.2° | 180.0° |
| C21 | C20 | C25 | H26 | 66.7° | 60.0° |
| C31 | C10 | C9 | C11 | 178.7° | 179.7° |
| C31 | C10 | C11 | C12 | 0.1° | 0.3° |
| C31 | C10 | C9 | C8 | 126.8° | 50.3° |
| C31 | C10 | C9 | C3 | 51.8° | 129.2° |
| C31 | C10 | C11 | H7 | 179.9° | 179.8° |
| O15 | C14 | C13 | C12 | 106.0° | 117.9° |
| C14 | C13 | C12 | C11 | 178.4° | 180.0° |
| C14 | C13 | C12 | H8 | 1.6° | 0.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | H7 | 179.7° | 180.0° |
| C24 | C23 | C22 | C21 | 55.2° | 60.0° |
| C24 | C23 | C22 | H21 | 120.1° | 120.0° |
| C24 | C23 | C22 | H22 | 120.1° | 120.0° |
| C24 | C23 | C22 | H19 | 175.6° | 180.0° |
| C24 | C23 | C22 | H20 | 65.2° | 60.0° |
| C24 | C23 | H21 | H22 | 119.8° | 120.0° |
| C23 | C24 | H23 | H24 | 119.1° | 120.0° |
| C23 | C24 | C25 | H25 | 178.8° | 180.0° |
| C23 | C24 | C25 | H26 | 62.0° | 60.0° |
| C9 | C10 | C11 | C12 | 178.8° | 180.0° |
| C10 | C9 | C8 | C3 | 178.6° | 179.5° |
| C10 | C9 | C8 | C7 | 178.2° | 180.0° |
| C10 | C9 | C3 | S2 | 4.2° | 0.3° |
| C10 | C9 | C3 | C4 | 178.1° | 180.0° |
| C10 | C9 | C8 | H6 | 1.8° | 0.2° |
| C9 | C10 | C11 | H7 | 1.2° | 0.1° |
| C9 | C10 | C31 | H30 | 1.2° | 0.3° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 54.5° | 130.0° |
| C11 | C10 | C9 | C3 | 126.9° | 50.5° |
| C10 | C11 | C12 | H8 | 179.8° | 180.0° |
| C11 | C10 | C31 | H30 | 180.0° | 180.0° |
| C9 | C8 | C7 | H6 | 180.0° | 179.8° |
| C8 | C9 | C3 | S2 | 177.3° | 179.8° |
| C8 | C9 | C3 | C4 | 0.5° | 0.5° |
| C9 | C8 | C7 | C5 | 0.0° | 0.2° |
| C9 | C8 | C7 | H5 | 180.0° | 179.8° |
| C3 | C9 | C8 | C7 | 0.4° | 0.5° |
| C9 | C3 | S2 | C1 | 158.6° | 179.7° |
| C9 | C3 | S2 | C4 | 177.7° | 179.7° |
| C9 | C3 | C4 | C5 | 0.1° | 0.3° |
| C9 | C3 | C4 | H4 | 179.9° | 179.8° |
| C3 | C9 | C8 | H6 | 179.6° | 179.7° |
| C21 | C22 | C23 | H19 | 120.4° | 120.0° |
| C21 | C22 | C23 | H20 | 120.4° | 120.0° |
| C22 | C21 | C20 | H16 | 65.7° | 60.0° |
| C22 | C21 | H17 | H18 | 118.4° | 120.1° |
| C21 | C22 | H19 | H20 | 118.7° | 120.0° |
| C21 | C22 | C23 | H21 | 175.3° | 60.0° |
| C21 | C22 | C23 | H22 | 64.9° | 180.0° |
| C8 | C7 | C5 | H5 | 180.0° | 180.0° |
| C8 | C7 | C5 | C4 | 0.4° | 0.0° |
| C8 | C7 | C5 | F6 | 179.4° | 179.9° |
| C1 | S2 | C3 | C4 | 23.7° | 0.0° |
| S2 | C1 | H1 | H2 | 120.0° | 119.9° |
| S2 | C1 | H1 | H3 | 120.0° | 120.0° |
| S2 | C1 | H2 | H3 | 120.0° | 119.9° |
| S2 | C3 | C4 | C5 | 177.6° | 180.0° |
| C3 | S2 | C1 | H1 | 180.0° | 180.0° |
| C3 | S2 | C1 | H2 | 60.0° | 60.0° |
| C3 | S2 | C1 | H3 | 60.0° | 60.0° |
| S2 | C3 | C4 | H4 | 2.4° | 0.1° |
| C3 | C4 | C5 | C7 | 0.4° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | F6 | 179.5° | 180.0° |
| C7 | C5 | C4 | F6 | 179.9° | 180.0° |
| C7 | C5 | C4 | H4 | 179.6° | 180.0° |
| C5 | C7 | C8 | H6 | 180.0° | 180.0° |
| C4 | C5 | C7 | H5 | 179.6° | 180.0° |
| F6 | C5 | C4 | H4 | 0.5° | 0.1° |
| F6 | C5 | C7 | H5 | 0.5° | 0.0° |
| C23 | C22 | C21 | H17 | 67.2° | 60.0° |
| C23 | C22 | C21 | H18 | 173.9° | 180.0° |
| C23 | C22 | H19 | H20 | 118.7° | 120.0° |
| C22 | C23 | H21 | H22 | 119.8° | 120.0° |
| C22 | C23 | C24 | H23 | 62.7° | 180.0° |
| C22 | C23 | C24 | H24 | 177.9° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H5 | C7 | C8 | H6 | 0.0° | 0.1° |
| H7 | C11 | C12 | H8 | 0.2° | 0.1° |
| H9 | C17 | H10 | H11 | 120.0° | 120.0° |
| H12 | C18 | C19 | H13 | 64.0° | 60.0° |
| H12 | C18 | C19 | H14 | 176.0° | 59.9° |
| H12 | C18 | C19 | H15 | 56.0° | 180.0° |
| H12 | C18 | C20 | H16 | 178.9° | 175.2° |
| H13 | C19 | H14 | H15 | 120.0° | 120.0° |
| H16 | C20 | C21 | H17 | 173.8° | 180.0° |
| H16 | C20 | C21 | H18 | 54.8° | 60.0° |
| H16 | C20 | C25 | H25 | 57.1° | 60.0° |
| H16 | C20 | C25 | H26 | 176.2° | 180.0° |
| H17 | C21 | C22 | H19 | 53.2° | 60.1° |
| H17 | C21 | C22 | H20 | 172.4° | 180.0° |
| H18 | C21 | C22 | H19 | 65.7° | 60.0° |
| H18 | C21 | C22 | H20 | 53.4° | 60.0° |
| H19 | C22 | C23 | H21 | 64.3° | 60.0° |
| H19 | C22 | C23 | H22 | 55.5° | 60.0° |
| H20 | C22 | C23 | H21 | 54.8° | 180.0° |
| H20 | C22 | C23 | H22 | 174.7° | 60.0° |
| H21 | C23 | C24 | H23 | 57.3° | 60.0° |
| H21 | C23 | C24 | H24 | 62.1° | 180.0° |
| H22 | C23 | C24 | H23 | 177.2° | 60.0° |
| H22 | C23 | C24 | H24 | 57.8° | 60.0° |
| H23 | C24 | C25 | H25 | 58.5° | 60.0° |
| H23 | C24 | C25 | H26 | 177.7° | 60.0° |
| H24 | C24 | C25 | H25 | 60.9° | 60.0° |
| H24 | C24 | C25 | H26 | 58.3° | 180.0° |
| H27 | C28 | H28 | H29 | 120.0° | 120.1° |
