A1IAT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C25 | sing | 1.71Å | 1.64Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.76Å | Aromatic |
| C25 | C24 | doub | 1.33Å | 1.46Å | Aromatic |
| O2 | C5 | doub | 1.22Å | 1.24Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.44Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.46Å | |
| C6 | C7 | doub | 1.38Å | 1.44Å | Aromatic |
| C24 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.35Å | 1.33Å | |
| C7 | N3 | sing | 1.39Å | 1.41Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| N6 | C | doub | 1.30Å | 1.33Å | |
| C11 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.51Å | |
| N2 | C4 | sing | 1.47Å | 1.41Å | |
| C16 | N4 | sing | 1.47Å | 1.47Å | |
| C4 | C26 | sing | 1.51Å | 1.48Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | N1 | sing | 1.46Å | 1.48Å | |
| O4 | C26 | doub | 1.21Å | 1.19Å | |
| N3 | S | sing | 1.66Å | 1.54Å | |
| C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| C26 | O3 | sing | 1.34Å | 1.29Å | |
| C10 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
| C | N1 | sing | 1.37Å | 1.35Å | |
| C | N | sing | 1.38Å | 1.35Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| O | S | doub | 1.42Å | 1.39Å | |
| C8 | S | sing | 1.76Å | 1.65Å | |
| C8 | C23 | doub | 1.41Å | 1.45Å | Aromatic |
| S | O1 | doub | 1.42Å | 1.50Å | |
| C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C23 | sing | 1.42Å | 1.52Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
| C23 | N5 | sing | 1.34Å | 1.36Å | Aromatic |
| N5 | C22 | doub | 1.31Å | 1.33Å | Aromatic |
| C20 | C21 | doub | 1.37Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| C17 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| N4 | H27 | sing | 1.01Å | 1.00Å | |
| N4 | H28 | sing | 1.01Å | 1.00Å | |
| C14 | H30 | sing | 1.08Å | 1.08Å | |
| C13 | H31 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | S1 | C6 | 91.0° | 91.7° |
| S1 | C25 | C24 | 117.1° | 111.2° |
| S1 | C25 | H17 | 121.4° | 124.4° |
| S1 | C6 | C5 | 113.9° | 125.5° |
| S1 | C6 | C7 | 111.5° | 109.0° |
| C25 | C24 | C7 | 107.8° | 115.1° |
| C24 | C25 | H17 | 121.4° | 124.4° |
| C25 | C24 | H18 | 126.1° | 122.5° |
| O2 | C5 | C6 | 124.2° | 120.0° |
| O2 | C5 | N2 | 119.6° | 120.0° |
| C14 | C13 | C12 | 120.3° | 120.1° |
| C13 | C14 | C15 | 118.8° | 120.2° |
| C13 | C14 | H30 | 120.6° | 119.9° |
| C14 | C13 | H31 | 119.9° | 119.9° |
| C13 | C12 | C11 | 121.8° | 119.9° |
| C13 | C12 | H9 | 119.1° | 120.1° |
| C12 | C13 | H31 | 119.9° | 120.0° |
| C14 | C15 | C16 | 116.4° | 119.9° |
| C14 | C15 | C17 | 118.8° | 120.1° |
| C15 | C14 | H30 | 120.6° | 119.8° |
| C5 | C6 | C7 | 134.5° | 125.5° |
| C6 | C5 | N2 | 116.0° | 120.0° |
| C6 | C7 | C24 | 112.4° | 113.0° |
| C6 | C7 | N3 | 115.1° | 123.5° |
| C24 | C7 | N3 | 132.4° | 123.5° |
| C7 | C24 | H18 | 126.1° | 122.5° |
| C12 | C11 | C17 | 116.7° | 119.7° |
| C12 | C11 | C10 | 121.5° | 120.1° |
| C11 | C12 | H9 | 119.1° | 120.0° |
| C5 | N2 | C4 | 122.8° | 120.0° |
| C5 | N2 | H16 | 118.6° | 120.0° |
| C7 | N3 | S | 117.2° | 120.0° |
| C7 | N3 | H19 | 107.5° | 120.0° |
| C16 | C15 | C17 | 124.6° | 120.0° |
| C15 | C16 | N4 | 115.5° | 109.5° |
| C15 | C16 | H25 | 108.0° | 109.5° |
| C15 | C16 | H26 | 108.0° | 109.5° |
| C15 | C17 | C11 | 123.4° | 119.9° |
| C15 | C17 | H24 | 118.3° | 120.0° |
| N6 | C | N1 | 122.7° | 120.1° |
| N6 | C | N | 119.4° | 120.0° |
| C | N6 | H12 | 112.0° | 120.0° |
| C17 | C11 | C10 | 121.8° | 120.1° |
| C11 | C17 | H24 | 118.3° | 120.1° |
| C11 | C10 | C9 | 119.6° | 119.8° |
| C11 | C10 | C18 | 119.3° | 119.8° |
| N2 | C4 | C26 | 113.6° | 109.5° |
| N2 | C4 | C3 | 110.2° | 109.5° |
| N2 | C4 | H7 | 108.4° | 109.4° |
| C4 | N2 | H16 | 118.6° | 120.0° |
| N4 | C16 | H25 | 107.9° | 109.5° |
| N4 | C16 | H26 | 107.9° | 109.5° |
| C16 | N4 | H27 | 109.5° | 111.0° |
| C16 | N4 | H28 | 109.5° | 111.0° |
| C26 | C4 | C3 | 110.2° | 109.5° |
| C4 | C26 | O4 | 120.9° | 120.0° |
| C4 | C26 | O3 | 120.4° | 120.0° |
| C26 | C4 | H7 | 107.5° | 109.5° |
| C4 | C3 | C2 | 112.8° | 109.5° |
| C4 | C3 | H5 | 108.7° | 109.5° |
| C4 | C3 | H6 | 108.6° | 109.5° |
| C3 | C4 | H7 | 106.7° | 109.5° |
| C2 | C1 | N1 | 115.4° | 109.5° |
| C1 | C2 | C3 | 107.1° | 109.5° |
| C2 | C1 | H1 | 108.0° | 109.5° |
| C2 | C1 | H2 | 108.0° | 109.5° |
| C1 | C2 | H3 | 110.1° | 109.4° |
| C1 | C2 | H4 | 110.1° | 109.5° |
| C1 | N1 | C | 120.7° | 120.1° |
| N1 | C1 | H1 | 108.0° | 109.4° |
| N1 | C1 | H2 | 108.0° | 109.4° |
| C1 | N1 | H11 | 119.6° | 120.0° |
| O4 | C26 | O3 | 118.6° | 120.0° |
| N3 | S | O | 113.5° | 106.4° |
| N3 | S | C8 | 112.0° | 107.2° |
| N3 | S | O1 | 105.3° | 106.4° |
| S | N3 | H19 | 107.5° | 120.0° |
| C10 | C9 | C8 | 121.8° | 121.0° |
| C9 | C10 | C18 | 121.0° | 120.4° |
| C10 | C9 | H8 | 119.1° | 119.5° |
| C9 | C8 | S | 122.3° | 120.0° |
| C9 | C8 | C23 | 119.6° | 120.1° |
| C8 | C9 | H8 | 119.1° | 119.5° |
| C26 | O3 | H10 | 109.5° | 117.1° |
| C10 | C18 | C19 | 121.5° | 119.4° |
| C10 | C18 | H23 | 119.2° | 120.3° |
| N1 | C | N | 117.8° | 120.0° |
| C | N1 | H11 | 119.7° | 119.9° |
| C | N | H14 | 120.0° | 120.0° |
| C | N | H15 | 120.0° | 120.0° |
| C3 | C2 | H3 | 110.1° | 109.5° |
| C3 | C2 | H4 | 110.1° | 109.5° |
| C2 | C3 | H5 | 108.6° | 109.5° |
| C2 | C3 | H6 | 108.6° | 109.4° |
| O | S | C8 | 108.7° | 106.4° |
| O | S | O1 | 110.7° | 123.2° |
| S | C8 | C23 | 118.0° | 120.0° |
| C8 | S | O1 | 106.5° | 106.4° |
| C8 | C23 | C19 | 117.1° | 119.4° |
| C8 | C23 | N5 | 120.2° | 120.9° |
| C18 | C19 | C23 | 118.7° | 119.8° |
| C18 | C19 | C20 | 125.0° | 121.2° |
| C19 | C18 | H23 | 119.3° | 120.3° |
| C23 | C19 | C20 | 116.3° | 119.0° |
| C19 | C23 | N5 | 122.5° | 119.7° |
| C19 | C20 | C21 | 117.8° | 118.2° |
| C19 | C20 | H22 | 121.1° | 120.9° |
| C23 | N5 | C22 | 118.3° | 121.3° |
| N5 | C22 | C21 | 121.6° | 121.8° |
| N5 | C22 | H20 | 119.2° | 119.1° |
| C20 | C21 | C22 | 123.4° | 119.9° |
| C20 | C21 | H21 | 118.3° | 120.1° |
| C21 | C20 | H22 | 121.1° | 120.9° |
| C21 | C22 | H20 | 119.2° | 119.1° |
| C22 | C21 | H21 | 118.3° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H14 | N | H15 | 120.0° | 120.0° |
| H25 | C16 | H26 | 109.5° | 109.4° |
| H27 | N4 | H28 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C25 | C24 | H17 | 180.0° | 179.8° |
| C25 | S1 | C6 | C5 | 179.3° | 180.0° |
| C25 | S1 | C6 | C7 | 2.0° | 0.3° |
| S1 | C25 | C24 | C7 | 0.4° | 0.1° |
| S1 | C25 | C24 | H18 | 179.6° | 180.0° |
| C6 | S1 | C25 | C24 | 0.9° | 0.2° |
| S1 | C6 | C5 | O2 | 0.8° | 179.7° |
| S1 | C6 | C5 | C7 | 176.5° | 179.7° |
| S1 | C6 | C7 | C24 | 2.6° | 0.2° |
| S1 | C6 | C5 | N2 | 176.9° | 0.3° |
| S1 | C6 | C7 | N3 | 179.8° | 179.7° |
| C6 | S1 | C25 | H17 | 179.1° | 180.0° |
| C25 | C24 | C7 | C6 | 1.9° | 0.1° |
| C25 | C24 | C7 | H18 | 180.0° | 179.8° |
| C25 | C24 | C7 | N3 | 178.5° | 179.9° |
| O2 | C5 | C6 | N2 | 176.0° | 180.0° |
| O2 | C5 | C6 | C7 | 175.7° | 0.0° |
| O2 | C5 | N2 | C4 | 1.2° | 0.0° |
| O2 | C5 | N2 | H16 | 178.8° | 179.9° |
| C14 | C13 | C12 | H31 | 180.0° | 179.1° |
| C13 | C14 | C15 | H30 | 180.0° | 179.4° |
| C14 | C13 | C12 | C11 | 4.6° | 0.6° |
| C13 | C14 | C15 | C16 | 179.9° | 179.5° |
| C13 | C14 | C15 | C17 | 3.7° | 0.6° |
| C14 | C13 | C12 | H9 | 175.4° | 179.4° |
| C12 | C13 | C14 | C15 | 5.2° | 0.9° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | C17 | 2.2° | 0.1° |
| C13 | C12 | C11 | C10 | 179.4° | 179.7° |
| C12 | C13 | C14 | H30 | 174.8° | 179.7° |
| C14 | C15 | C16 | C17 | 176.0° | 179.9° |
| C14 | C15 | C17 | C11 | 1.4° | 0.0° |
| C14 | C15 | C16 | N4 | 178.4° | 89.9° |
| C14 | C15 | C17 | H24 | 178.6° | 180.0° |
| C14 | C15 | C16 | H25 | 57.5° | 30.1° |
| C14 | C15 | C16 | H26 | 60.7° | 150.1° |
| C15 | C14 | C13 | H31 | 174.8° | 180.0° |
| C5 | C6 | C7 | C24 | 179.1° | 180.0° |
| C5 | C6 | C7 | N3 | 3.7° | 0.0° |
| C6 | C5 | N2 | C4 | 177.4° | 179.9° |
| C6 | C5 | N2 | H16 | 2.5° | 0.1° |
| C6 | C7 | C24 | N3 | 176.6° | 180.0° |
| C7 | C6 | C5 | N2 | 0.4° | 180.0° |
| C6 | C7 | N3 | S | 166.7° | 144.6° |
| C6 | C7 | C24 | H18 | 178.1° | 179.8° |
| C6 | C7 | N3 | H19 | 72.2° | 35.4° |
| C24 | C7 | N3 | S | 16.8° | 35.4° |
| C7 | C24 | C25 | H17 | 179.6° | 180.0° |
| C24 | C7 | N3 | H19 | 104.3° | 144.6° |
| C12 | C11 | C17 | C15 | 0.6° | 0.2° |
| C12 | C11 | C17 | C10 | 178.4° | 179.7° |
| C12 | C11 | C10 | C9 | 37.3° | 0.3° |
| C12 | C11 | C10 | C18 | 141.4° | 179.7° |
| C12 | C11 | C17 | H24 | 179.3° | 179.8° |
| C11 | C12 | C13 | H31 | 175.4° | 179.7° |
| C5 | N2 | C4 | H16 | 180.0° | 179.9° |
| C5 | N2 | C4 | C26 | 105.6° | 85.0° |
| C5 | N2 | C4 | C3 | 130.2° | 155.0° |
| C5 | N2 | C4 | H7 | 13.8° | 35.0° |
| C7 | N3 | S | H19 | 121.1° | 180.0° |
| C7 | N3 | S | O | 48.1° | 46.8° |
| C7 | N3 | S | C8 | 75.4° | 66.7° |
| C7 | N3 | S | O1 | 169.3° | 179.8° |
| N3 | C7 | C24 | H18 | 1.5° | 0.3° |
| C16 | C15 | C17 | C11 | 177.3° | 180.0° |
| C15 | C16 | N4 | H25 | 120.9° | 120.0° |
| C15 | C16 | N4 | H26 | 120.9° | 120.0° |
| C16 | C15 | C17 | H24 | 2.6° | 0.1° |
| C15 | C16 | H25 | H26 | 117.3° | 120.0° |
| C15 | C16 | N4 | H27 | 180.0° | 56.1° |
| C15 | C16 | N4 | H28 | 60.0° | 180.0° |
| C16 | C15 | C14 | H30 | 0.1° | 0.1° |
| C15 | C17 | C11 | H24 | 180.0° | 180.0° |
| C15 | C17 | C11 | C10 | 179.0° | 180.0° |
| C17 | C15 | C16 | N4 | 5.6° | 90.0° |
| C17 | C15 | C16 | H25 | 126.5° | 150.0° |
| C17 | C15 | C16 | H26 | 115.3° | 30.0° |
| C17 | C15 | C14 | H30 | 176.3° | 180.0° |
| N6 | C | N1 | C1 | 20.1° | 179.7° |
| N6 | C | N1 | N | 178.5° | 179.7° |
| N6 | C | N1 | H11 | 159.9° | 0.2° |
| N6 | C | N | H14 | 178.6° | 179.8° |
| N6 | C | N | H15 | 1.4° | 0.3° |
| C17 | C11 | C10 | C9 | 141.1° | 180.0° |
| C17 | C11 | C10 | C18 | 40.3° | 0.0° |
| C17 | C11 | C12 | H9 | 177.8° | 180.0° |
| C11 | C10 | C9 | C18 | 178.6° | 180.0° |
| C11 | C10 | C9 | C8 | 177.8° | 180.0° |
| C11 | C10 | C18 | C19 | 178.8° | 179.7° |
| C11 | C10 | C9 | H8 | 2.2° | 0.0° |
| C10 | C11 | C12 | H9 | 0.6° | 0.3° |
| C11 | C10 | C18 | H23 | 1.2° | 0.0° |
| C10 | C11 | C17 | H24 | 0.9° | 0.0° |
| N2 | C4 | C26 | C3 | 124.1° | 120.0° |
| N2 | C4 | C26 | H7 | 119.9° | 120.0° |
| N2 | C4 | C3 | H7 | 117.5° | 120.0° |
| N2 | C4 | C26 | O4 | 141.7° | 0.0° |
| N2 | C4 | C26 | O3 | 34.6° | 180.0° |
| N2 | C4 | C3 | C2 | 55.8° | 65.0° |
| N2 | C4 | C3 | H5 | 64.7° | 175.1° |
| N2 | C4 | C3 | H6 | 176.3° | 55.0° |
| N4 | C16 | H25 | H26 | 117.2° | 120.0° |
| C16 | N4 | H27 | H28 | 120.0° | 124.0° |
| C26 | C4 | C3 | H7 | 116.4° | 120.0° |
| C4 | C26 | O4 | O3 | 176.5° | 180.0° |
| C26 | C4 | C3 | C2 | 178.1° | 175.0° |
| C26 | C4 | C3 | H5 | 61.4° | 55.0° |
| C26 | C4 | C3 | H6 | 57.6° | 65.0° |
| C4 | C26 | O3 | H10 | 176.5° | 180.0° |
| C26 | C4 | N2 | H16 | 74.4° | 94.9° |
| C4 | C3 | C2 | C1 | 86.6° | 180.0° |
| C3 | C4 | C26 | O4 | 94.1° | 120.0° |
| C3 | C4 | C26 | O3 | 89.5° | 60.0° |
| C4 | C3 | C2 | H5 | 120.5° | 120.0° |
| C4 | C3 | C2 | H6 | 120.5° | 120.0° |
| C4 | C3 | C2 | H3 | 153.7° | 60.0° |
| C4 | C3 | C2 | H4 | 33.0° | 60.0° |
| C4 | C3 | H5 | H6 | 118.5° | 120.0° |
| C3 | C4 | N2 | H16 | 49.8° | 25.1° |
| C2 | C1 | N1 | H1 | 120.8° | 120.0° |
| C2 | C1 | N1 | H2 | 120.9° | 120.0° |
| C2 | C1 | N1 | C | 147.2° | 180.0° |
| C1 | C2 | C3 | H3 | 119.6° | 120.0° |
| C1 | C2 | C3 | H4 | 119.6° | 120.0° |
| C2 | C1 | H1 | H2 | 117.4° | 120.0° |
| C1 | C2 | H3 | H4 | 121.1° | 119.9° |
| C1 | C2 | C3 | H5 | 152.8° | 60.0° |
| C1 | C2 | C3 | H6 | 33.9° | 60.0° |
| C2 | C1 | N1 | H11 | 32.8° | 0.0° |
| C1 | N1 | C | H11 | 180.0° | 180.0° |
| C1 | N1 | C | N | 158.4° | 0.0° |
| N1 | C1 | C2 | C3 | 66.1° | 180.0° |
| N1 | C1 | H1 | H2 | 117.3° | 119.9° |
| N1 | C1 | C2 | H3 | 53.5° | 60.0° |
| N1 | C1 | C2 | H4 | 174.2° | 60.0° |
| O4 | C26 | C4 | H7 | 21.8° | 120.0° |
| O4 | C26 | O3 | H10 | 0.0° | 0.0° |
| N3 | S | C8 | C9 | 1.4° | 116.2° |
| N3 | S | O | C8 | 125.3° | 114.1° |
| N3 | S | O | O1 | 118.1° | 123.0° |
| N3 | S | C8 | O1 | 114.6° | 113.5° |
| N3 | S | C8 | C23 | 177.0° | 63.5° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | S | 176.3° | 179.9° |
| C10 | C9 | C8 | C23 | 2.0° | 0.3° |
| C9 | C10 | C18 | C19 | 0.1° | 0.3° |
| C9 | C10 | C18 | H23 | 179.9° | 180.0° |
| C8 | C9 | C10 | C18 | 3.6° | 0.0° |
| C9 | C8 | S | O | 124.7° | 2.7° |
| C9 | C8 | S | C23 | 178.4° | 179.7° |
| C9 | C8 | S | O1 | 116.0° | 130.3° |
| C9 | C8 | C23 | C19 | 2.5° | 0.2° |
| C9 | C8 | C23 | N5 | 177.1° | 179.7° |
| O3 | C26 | C4 | H7 | 154.6° | 60.0° |
| C10 | C18 | C19 | H23 | 180.0° | 179.7° |
| C10 | C18 | C19 | C23 | 4.4° | 0.3° |
| C10 | C18 | C19 | C20 | 178.2° | 179.8° |
| C18 | C10 | C9 | H8 | 176.4° | 180.0° |
| C | N1 | C1 | H1 | 92.0° | 60.0° |
| C | N1 | C1 | H2 | 26.3° | 60.0° |
| N1 | C | N6 | H12 | 178.5° | 180.0° |
| N1 | C | N | H14 | 0.0° | 0.0° |
| N1 | C | N | H15 | 180.0° | 180.0° |
| N | C | N1 | H11 | 21.6° | 180.0° |
| N | C | N6 | H12 | 0.0° | 0.3° |
| C | N | H14 | H15 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 54.7° | 60.0° |
| C3 | C2 | C1 | H2 | 173.0° | 60.0° |
| C3 | C2 | H3 | H4 | 121.1° | 120.1° |
| C2 | C3 | H5 | H6 | 118.4° | 120.0° |
| C2 | C3 | C4 | H7 | 61.7° | 55.0° |
| O | S | C8 | O1 | 119.3° | 132.9° |
| O | S | C8 | C23 | 56.9° | 177.0° |
| O | S | N3 | H19 | 169.2° | 133.2° |
| S | C8 | C23 | C19 | 179.1° | 179.9° |
| S | C8 | C23 | N5 | 4.5° | 0.0° |
| S | C8 | C9 | H8 | 3.7° | 0.0° |
| C8 | S | N3 | H19 | 45.7° | 113.3° |
| C23 | C8 | S | O1 | 62.4° | 50.1° |
| C8 | C23 | C19 | C18 | 5.6° | 0.0° |
| C8 | C23 | C19 | N5 | 174.5° | 179.9° |
| C8 | C23 | C19 | C20 | 176.7° | 180.0° |
| C8 | C23 | N5 | C22 | 178.5° | 180.0° |
| C23 | C8 | C9 | H8 | 178.0° | 179.7° |
| O1 | S | N3 | H19 | 69.6° | 0.2° |
| C18 | C19 | C23 | C20 | 177.7° | 180.0° |
| C18 | C19 | C23 | N5 | 179.9° | 179.9° |
| C18 | C19 | C20 | C21 | 176.6° | 180.0° |
| C18 | C19 | C20 | H22 | 3.3° | 0.0° |
| C19 | C23 | N5 | C22 | 4.2° | 0.1° |
| C23 | C19 | C20 | C21 | 0.9° | 0.1° |
| C23 | C19 | C20 | H22 | 179.2° | 179.9° |
| C23 | C19 | C18 | H23 | 175.6° | 180.0° |
| C20 | C19 | C23 | N5 | 2.2° | 0.1° |
| C19 | C20 | C21 | H22 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 2.0° | 0.1° |
| C19 | C20 | C21 | H21 | 178.0° | 179.9° |
| C20 | C19 | C18 | H23 | 1.8° | 0.0° |
| C23 | N5 | C22 | C21 | 3.0° | 0.1° |
| C23 | N5 | C22 | H20 | 177.0° | 180.0° |
| N5 | C22 | C21 | C20 | 0.1° | 0.1° |
| N5 | C22 | C21 | H20 | 180.0° | 179.9° |
| N5 | C22 | C21 | H21 | 179.9° | 179.9° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | H20 | 179.9° | 180.0° |
| C22 | C21 | C20 | H22 | 178.0° | 180.0° |
| H1 | C1 | C2 | H3 | 174.4° | 60.0° |
| H1 | C1 | C2 | H4 | 64.9° | 180.0° |
| H1 | C1 | N1 | H11 | 88.0° | 120.0° |
| H2 | C1 | C2 | H3 | 67.3° | 179.9° |
| H2 | C1 | C2 | H4 | 53.3° | 60.0° |
| H2 | C1 | N1 | H11 | 153.7° | 120.0° |
| H3 | C2 | C3 | H5 | 33.2° | 180.0° |
| H3 | C2 | C3 | H6 | 85.8° | 60.0° |
| H4 | C2 | C3 | H5 | 87.5° | 60.0° |
| H4 | C2 | C3 | H6 | 153.5° | 180.0° |
| H5 | C3 | C4 | H7 | 177.8° | 65.0° |
| H6 | C3 | C4 | H7 | 58.8° | 175.0° |
| H7 | C4 | N2 | H16 | 166.2° | 145.1° |
| H9 | C12 | C13 | H31 | 4.6° | 0.3° |
| H17 | C25 | C24 | H18 | 0.4° | 0.2° |
| H20 | C22 | C21 | H21 | 0.1° | 0.1° |
| H21 | C21 | C20 | H22 | 2.0° | 0.1° |
| H25 | C16 | N4 | H27 | 59.1° | 64.0° |
| H25 | C16 | N4 | H28 | 179.1° | 60.0° |
| H26 | C16 | N4 | H27 | 59.1° | 176.1° |
| H26 | C16 | N4 | H28 | 60.9° | 60.0° |
| H30 | C14 | C13 | H31 | 5.2° | 0.6° |
