A1BX6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | N | sing | 1.47Å | 1.45Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C2 | C12 | sing | 1.41Å | 1.46Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.37Å | |
| N4 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| N | C | sing | 1.35Å | 1.34Å | |
| C | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | N2 | sing | 1.46Å | 1.48Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| N2 | C7 | sing | 1.34Å | 1.39Å | |
| O4 | S | doub | 1.42Å | 1.43Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | N5 | sing | 1.47Å | 1.49Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C7 | O1 | doub | 1.22Å | 1.22Å | |
| C7 | N3 | sing | 1.34Å | 1.37Å | |
| N5 | S | sing | 1.66Å | 1.64Å | |
| N5 | C21 | sing | 1.47Å | 1.48Å | |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| S | O3 | doub | 1.42Å | 1.43Å | |
| S | C22 | sing | 1.81Å | 1.79Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | N3 | sing | 1.35Å | 1.37Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.50Å | |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | H27 | sing | 1.08Å | 1.08Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H25 | sing | 1.08Å | 1.08Å | |
| C13 | H | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C5 | 105.4° | 109.3° |
| N1 | C4 | C3 | 130.4° | 132.4° |
| N1 | C4 | N4 | 111.2° | 108.1° |
| N1 | C5 | C6 | 110.4° | 108.6° |
| N1 | C5 | H5 | 124.8° | 125.7° |
| C4 | C3 | C2 | 120.8° | 119.4° |
| C3 | C4 | N4 | 118.4° | 119.6° |
| C4 | C3 | H4 | 119.6° | 120.3° |
| C3 | C2 | C1 | 119.0° | 120.1° |
| C3 | C2 | C12 | 118.5° | 119.8° |
| C2 | C3 | H4 | 119.6° | 120.3° |
| C4 | N4 | C6 | 105.9° | 107.0° |
| C4 | N4 | C11 | 122.0° | 120.3° |
| C5 | C6 | N4 | 107.1° | 107.1° |
| C5 | C6 | N2 | 128.6° | 126.5° |
| C6 | C5 | H5 | 124.8° | 125.7° |
| C2 | C1 | N | 113.8° | 109.5° |
| C1 | C2 | C12 | 122.5° | 120.1° |
| C2 | C1 | H3 | 108.4° | 109.4° |
| C2 | C1 | H2 | 108.4° | 109.5° |
| C1 | N | C | 122.6° | 120.0° |
| N | C1 | H3 | 108.4° | 109.4° |
| N | C1 | H2 | 108.4° | 109.5° |
| C1 | N | H1 | 118.7° | 120.0° |
| O | C | N | 122.8° | 120.0° |
| O | C | C13 | 120.0° | 120.0° |
| C2 | C12 | C11 | 120.8° | 120.3° |
| C2 | C12 | H12 | 119.6° | 119.8° |
| N4 | C6 | N2 | 124.2° | 126.5° |
| C6 | N4 | C11 | 132.1° | 132.6° |
| C6 | N2 | C10 | 116.8° | 119.5° |
| C6 | N2 | C7 | 119.9° | 119.5° |
| N4 | C11 | C12 | 119.4° | 120.6° |
| N4 | C11 | H11 | 120.3° | 119.7° |
| N | C | C13 | 117.1° | 120.0° |
| C | N | H1 | 118.7° | 120.0° |
| C | C13 | C14 | 110.0° | 109.7° |
| C | C13 | N5 | 114.7° | 109.8° |
| C | C13 | H | 107.5° | 109.8° |
| C11 | C12 | H12 | 119.6° | 119.9° |
| C12 | C11 | H11 | 120.3° | 119.7° |
| N2 | C10 | C9 | 111.1° | 109.5° |
| C10 | N2 | C7 | 123.3° | 120.9° |
| N2 | C10 | H10 | 109.0° | 109.5° |
| N2 | C10 | H9 | 109.1° | 109.5° |
| C10 | C9 | C8 | 111.9° | 109.3° |
| C9 | C10 | H10 | 109.1° | 109.5° |
| C9 | C10 | H9 | 109.1° | 109.4° |
| C10 | C9 | H7 | 108.8° | 109.6° |
| C10 | C9 | H8 | 108.9° | 109.5° |
| N2 | C7 | O1 | 122.3° | 119.2° |
| N2 | C7 | N3 | 115.8° | 121.6° |
| O4 | S | N5 | 108.0° | 104.3° |
| O4 | S | O3 | 118.9° | 121.0° |
| O4 | S | C22 | 107.7° | 110.5° |
| C9 | C8 | N3 | 117.3° | 120.0° |
| C9 | C8 | O2 | 122.5° | 120.0° |
| C8 | C9 | H7 | 108.9° | 109.6° |
| C8 | C9 | H8 | 108.9° | 109.3° |
| C14 | C13 | N5 | 108.7° | 107.9° |
| C13 | C14 | C15 | 109.5° | 110.9° |
| C13 | C14 | H13 | 109.5° | 109.3° |
| C13 | C14 | H14 | 109.5° | 109.2° |
| C14 | C13 | H | 107.6° | 109.8° |
| C13 | N5 | S | 121.2° | 121.4° |
| C13 | N5 | C21 | 119.7° | 117.3° |
| N5 | C13 | H | 108.0° | 109.8° |
| C14 | C15 | C20 | 120.0° | 117.6° |
| C14 | C15 | C16 | 120.7° | 122.9° |
| C15 | C14 | H13 | 109.4° | 109.2° |
| C15 | C14 | H14 | 109.5° | 109.2° |
| O1 | C7 | N3 | 121.9° | 119.2° |
| C7 | N3 | C8 | 125.8° | 121.0° |
| C7 | N3 | H6 | 117.1° | 119.5° |
| S | N5 | C21 | 118.5° | 121.3° |
| N5 | S | O3 | 107.0° | 104.3° |
| N5 | S | C22 | 107.2° | 104.5° |
| N5 | C21 | C16 | 112.7° | 109.7° |
| N5 | C21 | H19 | 108.7° | 109.5° |
| N5 | C21 | H20 | 108.7° | 109.4° |
| C25 | C26 | C27 | 119.6° | 120.0° |
| C26 | C25 | C24 | 120.3° | 120.1° |
| C26 | C25 | H24 | 119.9° | 120.0° |
| C25 | C26 | H25 | 120.2° | 120.0° |
| C26 | C27 | C28 | 120.2° | 120.0° |
| C27 | C26 | H25 | 120.2° | 120.0° |
| C26 | C27 | H26 | 119.9° | 120.0° |
| C25 | C24 | C23 | 120.6° | 120.0° |
| C25 | C24 | H23 | 119.7° | 120.0° |
| C24 | C25 | H24 | 119.9° | 120.0° |
| O3 | S | C22 | 107.5° | 110.6° |
| S | C22 | C23 | 112.4° | 109.5° |
| S | C22 | H21 | 108.7° | 109.5° |
| S | C22 | H22 | 108.7° | 109.4° |
| C27 | C28 | C23 | 120.7° | 120.0° |
| C27 | C28 | H27 | 119.7° | 120.0° |
| C28 | C27 | H26 | 119.9° | 120.0° |
| N3 | C8 | O2 | 120.2° | 120.0° |
| C8 | N3 | H6 | 117.1° | 119.5° |
| C24 | C23 | C28 | 118.7° | 120.0° |
| C24 | C23 | C22 | 120.6° | 120.0° |
| C23 | C24 | H23 | 119.7° | 120.0° |
| C20 | C15 | C16 | 119.2° | 119.5° |
| C15 | C20 | C19 | 120.6° | 120.5° |
| C15 | C20 | H18 | 119.7° | 119.7° |
| C15 | C16 | C21 | 121.4° | 122.3° |
| C15 | C16 | C17 | 119.2° | 119.9° |
| C28 | C23 | C22 | 120.7° | 120.0° |
| C23 | C28 | H27 | 119.6° | 120.0° |
| C23 | C22 | H21 | 108.7° | 109.5° |
| C23 | C22 | H22 | 108.7° | 109.5° |
| C20 | C19 | C18 | 120.1° | 119.8° |
| C20 | C19 | H17 | 119.9° | 120.0° |
| C19 | C20 | H18 | 119.7° | 119.8° |
| C21 | C16 | C17 | 119.4° | 117.8° |
| C16 | C21 | H19 | 108.7° | 109.4° |
| C16 | C21 | H20 | 108.7° | 109.4° |
| C16 | C17 | C18 | 120.7° | 120.5° |
| C16 | C17 | H15 | 119.7° | 119.8° |
| C19 | C18 | C17 | 120.1° | 119.8° |
| C19 | C18 | H16 | 119.9° | 120.1° |
| C18 | C19 | H17 | 119.9° | 120.1° |
| C17 | C18 | H16 | 120.0° | 120.1° |
| C18 | C17 | H15 | 119.6° | 119.8° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H10 | C10 | H9 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.2° |
| H21 | C22 | H22 | 109.5° | 109.4° |
| H7 | C9 | H8 | 109.5° | 109.6° |
| H19 | C21 | H20 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C4 | C3 | N4 | 179.3° | 180.0° |
| N1 | C4 | C3 | C2 | 178.2° | 180.0° |
| C4 | N1 | C5 | C6 | 0.4° | 0.1° |
| N1 | C4 | N4 | C6 | 0.4° | 0.0° |
| N1 | C4 | N4 | C11 | 178.9° | 179.8° |
| N1 | C4 | C3 | H4 | 1.8° | 0.1° |
| C4 | N1 | C5 | H5 | 179.6° | 180.0° |
| C5 | N1 | C4 | C3 | 179.4° | 179.9° |
| C5 | N1 | C4 | N4 | 0.0° | 0.0° |
| N1 | C5 | C6 | H5 | 180.0° | 180.0° |
| N1 | C5 | C6 | N4 | 0.6° | 0.0° |
| N1 | C5 | C6 | N2 | 177.4° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 178.7° | 179.7° |
| C4 | C3 | C2 | C12 | 0.8° | 0.1° |
| C3 | C4 | N4 | C6 | 179.8° | 179.9° |
| C3 | C4 | N4 | C11 | 0.6° | 0.3° |
| C2 | C3 | C4 | N4 | 1.1° | 0.1° |
| C3 | C2 | C1 | C12 | 179.5° | 179.7° |
| C3 | C2 | C1 | N | 164.9° | 95.4° |
| C3 | C2 | C12 | C11 | 0.1° | 0.3° |
| C3 | C2 | C1 | H3 | 74.4° | 144.7° |
| C3 | C2 | C1 | H2 | 44.3° | 24.7° |
| C3 | C2 | C12 | H12 | 179.9° | 179.7° |
| C4 | N4 | C6 | C5 | 0.6° | 0.0° |
| C4 | N4 | C6 | C11 | 179.2° | 179.7° |
| C4 | N4 | C6 | N2 | 177.6° | 180.0° |
| C4 | N4 | C11 | C12 | 0.3° | 0.5° |
| N4 | C4 | C3 | H4 | 178.9° | 180.0° |
| C4 | N4 | C11 | H11 | 179.7° | 180.0° |
| C5 | C6 | N4 | N2 | 178.2° | 180.0° |
| C5 | C6 | N4 | C11 | 178.5° | 179.8° |
| C5 | C6 | N2 | C10 | 86.0° | 94.9° |
| C5 | C6 | N2 | C7 | 92.9° | 85.0° |
| C2 | C1 | N | H3 | 120.7° | 119.9° |
| C2 | C1 | N | H2 | 120.6° | 120.1° |
| C2 | C1 | N | C | 100.0° | 180.0° |
| C1 | C2 | C12 | C11 | 179.6° | 180.0° |
| C2 | C1 | H3 | H2 | 118.0° | 120.1° |
| C1 | C2 | C3 | H4 | 1.3° | 0.4° |
| C1 | C2 | C12 | H12 | 0.4° | 0.0° |
| C2 | C1 | N | H1 | 80.0° | 0.1° |
| C1 | N | C | O | 8.7° | 0.1° |
| N | C1 | C2 | C12 | 15.6° | 85.0° |
| C1 | N | C | H1 | 180.0° | 179.9° |
| C1 | N | C | C13 | 166.1° | 180.0° |
| N | C1 | H3 | H2 | 118.1° | 120.0° |
| O | C | N | C13 | 174.8° | 180.0° |
| O | C | C13 | C14 | 54.8° | 58.2° |
| O | C | C13 | N5 | 177.8° | 60.2° |
| O | C | C13 | H | 62.1° | 179.0° |
| O | C | N | H1 | 171.3° | 180.0° |
| C2 | C12 | C11 | N4 | 0.6° | 0.5° |
| C2 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C2 | C1 | H3 | 105.1° | 35.0° |
| C12 | C2 | C1 | H2 | 136.2° | 155.0° |
| C12 | C2 | C3 | H4 | 179.2° | 180.0° |
| C2 | C12 | C11 | H11 | 179.4° | 180.0° |
| C6 | N4 | C11 | C12 | 178.8° | 179.8° |
| N4 | C6 | N2 | C10 | 96.2° | 85.1° |
| N4 | C6 | N2 | C7 | 84.9° | 94.9° |
| N4 | C6 | C5 | H5 | 179.4° | 180.0° |
| C6 | N4 | C11 | H11 | 1.2° | 0.3° |
| N2 | C6 | N4 | C11 | 3.3° | 0.3° |
| C6 | N2 | C10 | C7 | 178.8° | 180.0° |
| C6 | N2 | C10 | C9 | 149.2° | 144.1° |
| C6 | N2 | C7 | O1 | 1.4° | 5.7° |
| C6 | N2 | C7 | N3 | 178.3° | 174.0° |
| N2 | C6 | C5 | H5 | 2.6° | 0.0° |
| C6 | N2 | C10 | H10 | 28.9° | 24.1° |
| C6 | N2 | C10 | H9 | 90.6° | 95.9° |
| N4 | C11 | C12 | H11 | 180.0° | 179.5° |
| N4 | C11 | C12 | H12 | 179.4° | 179.5° |
| N | C | C13 | C14 | 130.3° | 121.8° |
| N | C | C13 | N5 | 7.3° | 119.8° |
| C | N | C1 | H3 | 20.6° | 60.1° |
| C | N | C1 | H2 | 139.4° | 59.9° |
| N | C | C13 | H | 112.9° | 1.0° |
| C | C13 | C14 | N5 | 126.4° | 119.6° |
| C | C13 | C14 | H | 116.8° | 120.8° |
| C | C13 | N5 | H | 119.9° | 120.8° |
| C | C13 | C14 | C15 | 70.0° | 167.1° |
| C | C13 | N5 | S | 117.2° | 3.8° |
| C | C13 | N5 | C21 | 71.4° | 176.2° |
| C | C13 | C14 | H13 | 50.0° | 46.7° |
| C | C13 | C14 | H14 | 170.0° | 72.6° |
| C13 | C | N | H1 | 13.9° | 0.1° |
| N2 | C10 | C9 | H10 | 120.2° | 120.0° |
| N2 | C10 | C9 | H9 | 120.2° | 120.0° |
| N2 | C10 | C9 | C8 | 42.9° | 46.5° |
| C10 | N2 | C7 | O1 | 179.9° | 174.3° |
| C10 | N2 | C7 | N3 | 0.4° | 6.0° |
| N2 | C10 | H10 | H9 | 119.2° | 120.0° |
| N2 | C10 | C9 | H7 | 77.5° | 166.6° |
| N2 | C10 | C9 | H8 | 163.2° | 73.2° |
| C9 | C10 | N2 | C7 | 29.6° | 35.9° |
| C10 | C9 | C8 | H7 | 120.4° | 120.1° |
| C10 | C9 | C8 | H8 | 120.4° | 119.9° |
| C10 | C9 | C8 | N3 | 31.2° | 34.0° |
| C10 | C9 | C8 | O2 | 149.0° | 145.7° |
| C9 | C10 | H10 | H9 | 119.3° | 120.0° |
| C10 | C9 | H7 | H8 | 118.9° | 120.2° |
| N2 | C7 | O1 | N3 | 179.7° | 179.7° |
| N2 | C7 | N3 | C8 | 15.6° | 11.8° |
| C7 | N2 | C10 | H10 | 149.9° | 155.9° |
| C7 | N2 | C10 | H9 | 90.6° | 84.1° |
| N2 | C7 | N3 | H6 | 164.4° | 168.3° |
| O4 | S | N5 | C13 | 18.3° | 35.3° |
| O4 | S | N5 | O3 | 129.1° | 127.9° |
| O4 | S | N5 | C22 | 115.8° | 116.0° |
| O4 | S | N5 | C21 | 170.2° | 144.7° |
| O4 | S | O3 | C22 | 122.6° | 131.5° |
| O4 | S | C22 | C23 | 4.2° | 68.3° |
| O4 | S | C22 | H21 | 124.6° | 171.6° |
| O4 | S | C22 | H22 | 116.3° | 51.7° |
| C9 | C8 | N3 | C7 | 1.1° | 4.4° |
| C9 | C8 | N3 | O2 | 179.8° | 179.7° |
| C8 | C9 | C10 | H10 | 163.1° | 166.5° |
| C8 | C9 | C10 | H9 | 77.4° | 73.5° |
| C8 | C9 | H7 | H8 | 118.9° | 119.9° |
| C9 | C8 | N3 | H6 | 178.9° | 175.5° |
| C14 | C13 | N5 | H | 116.5° | 119.6° |
| C13 | C14 | C15 | H13 | 120.0° | 120.4° |
| C13 | C14 | C15 | H14 | 120.0° | 120.3° |
| C14 | C13 | N5 | S | 119.1° | 115.7° |
| C14 | C13 | N5 | C21 | 52.3° | 64.2° |
| C13 | C14 | C15 | C20 | 146.3° | 160.0° |
| C13 | C14 | C15 | C16 | 30.1° | 20.2° |
| C13 | C14 | H13 | H14 | 120.0° | 119.3° |
| N5 | C13 | C14 | C15 | 56.5° | 47.5° |
| C13 | N5 | S | C21 | 171.5° | 180.0° |
| C13 | N5 | S | O3 | 147.4° | 163.2° |
| C13 | N5 | S | C22 | 97.5° | 80.7° |
| C13 | N5 | C21 | C16 | 16.1° | 44.5° |
| N5 | C13 | C14 | H13 | 176.5° | 72.9° |
| N5 | C13 | C14 | H14 | 63.6° | 167.8° |
| C13 | N5 | C21 | H19 | 136.6° | 164.5° |
| C13 | N5 | C21 | H20 | 104.4° | 75.6° |
| C14 | C15 | C20 | C16 | 176.5° | 179.8° |
| C14 | C15 | C20 | C19 | 174.8° | 179.5° |
| C14 | C15 | C16 | C21 | 6.6° | 1.5° |
| C14 | C15 | C16 | C17 | 174.3° | 179.2° |
| C15 | C14 | H13 | H14 | 120.0° | 119.3° |
| C15 | C14 | C13 | H | 173.2° | 72.1° |
| C14 | C15 | C20 | H18 | 5.2° | 0.6° |
| O1 | C7 | N3 | C8 | 164.1° | 168.0° |
| O1 | C7 | N3 | H6 | 15.9° | 12.0° |
| C7 | N3 | C8 | H6 | 180.0° | 180.0° |
| C7 | N3 | C8 | O2 | 179.1° | 175.3° |
| N5 | S | O3 | C22 | 114.9° | 111.8° |
| N5 | S | C22 | C23 | 120.2° | 180.0° |
| S | N5 | C21 | C16 | 155.5° | 135.5° |
| N5 | S | C22 | H21 | 119.4° | 60.0° |
| N5 | S | C22 | H22 | 0.3° | 60.0° |
| S | N5 | C13 | H | 2.7° | 124.6° |
| S | N5 | C21 | H19 | 35.0° | 15.5° |
| S | N5 | C21 | H20 | 84.0° | 104.4° |
| C21 | N5 | S | O3 | 41.1° | 16.8° |
| C21 | N5 | S | C22 | 74.0° | 99.3° |
| N5 | C21 | C16 | C15 | 14.6° | 11.6° |
| N5 | C21 | C16 | H19 | 120.5° | 120.1° |
| N5 | C21 | C16 | H20 | 120.5° | 120.1° |
| N5 | C21 | C16 | C17 | 166.2° | 169.1° |
| C21 | N5 | C13 | H | 168.7° | 55.4° |
| N5 | C21 | H19 | H20 | 118.5° | 119.9° |
| C25 | C26 | C27 | H25 | 180.0° | 179.8° |
| C26 | C25 | C24 | H24 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.3° |
| C26 | C25 | C24 | C23 | 0.5° | 0.0° |
| C26 | C25 | C24 | H23 | 179.6° | 180.0° |
| C25 | C26 | C27 | H26 | 179.9° | 180.0° |
| C27 | C26 | C25 | C24 | 0.1° | 0.3° |
| C26 | C27 | C28 | H26 | 180.0° | 179.7° |
| C26 | C27 | C28 | C23 | 0.1° | 0.0° |
| C26 | C27 | C28 | H27 | 179.9° | 180.0° |
| C27 | C26 | C25 | H24 | 179.9° | 179.7° |
| C25 | C24 | C23 | H23 | 180.0° | 179.9° |
| C25 | C24 | C23 | C28 | 0.6° | 0.3° |
| C25 | C24 | C23 | C22 | 177.2° | 179.9° |
| C24 | C25 | C26 | H25 | 179.9° | 180.0° |
| O3 | S | C22 | C23 | 125.1° | 68.4° |
| O3 | S | C22 | H21 | 4.6° | 51.7° |
| O3 | S | C22 | H22 | 114.5° | 171.6° |
| S | C22 | C23 | C24 | 90.7° | 90.0° |
| S | C22 | C23 | C28 | 91.5° | 90.2° |
| S | C22 | C23 | H21 | 120.4° | 120.0° |
| S | C22 | C23 | H22 | 120.4° | 120.0° |
| S | C22 | H21 | H22 | 118.7° | 120.0° |
| C27 | C28 | C23 | C24 | 0.5° | 0.3° |
| C27 | C28 | C23 | H27 | 180.0° | 180.0° |
| C27 | C28 | C23 | C22 | 177.4° | 180.0° |
| C28 | C27 | C26 | H25 | 179.9° | 179.9° |
| N3 | C8 | C9 | H7 | 89.2° | 154.1° |
| N3 | C8 | C9 | H8 | 151.5° | 85.8° |
| O2 | C8 | C9 | H7 | 90.6° | 25.6° |
| O2 | C8 | C9 | H8 | 28.6° | 94.4° |
| O2 | C8 | N3 | H6 | 0.9° | 4.7° |
| C24 | C23 | C28 | C22 | 177.8° | 179.8° |
| C24 | C23 | C22 | H21 | 148.8° | 150.0° |
| C24 | C23 | C22 | H22 | 29.7° | 30.0° |
| C24 | C23 | C28 | H27 | 179.5° | 179.7° |
| C23 | C24 | C25 | H24 | 179.5° | 180.0° |
| C15 | C20 | C19 | H18 | 180.0° | 179.9° |
| C20 | C15 | C16 | C21 | 177.0° | 178.7° |
| C20 | C15 | C16 | C17 | 2.2° | 0.6° |
| C15 | C20 | C19 | C18 | 0.0° | 0.1° |
| C20 | C15 | C14 | H13 | 26.3° | 79.6° |
| C20 | C15 | C14 | H14 | 93.7° | 39.7° |
| C15 | C20 | C19 | H17 | 180.0° | 179.8° |
| C16 | C15 | C20 | C19 | 1.7° | 0.3° |
| C15 | C16 | C21 | C17 | 179.2° | 179.3° |
| C15 | C16 | C17 | C18 | 1.0° | 0.5° |
| C16 | C15 | C14 | H13 | 150.1° | 100.3° |
| C16 | C15 | C14 | H14 | 89.9° | 140.5° |
| C15 | C16 | C17 | H15 | 178.9° | 179.5° |
| C16 | C15 | C20 | H18 | 178.3° | 179.6° |
| C15 | C16 | C21 | H19 | 105.9° | 131.7° |
| C15 | C16 | C21 | H20 | 135.1° | 108.5° |
| C28 | C23 | C22 | H21 | 29.0° | 29.8° |
| C28 | C23 | C22 | H22 | 148.1° | 149.8° |
| C28 | C23 | C24 | H23 | 179.4° | 179.8° |
| C23 | C28 | C27 | H26 | 179.9° | 179.7° |
| C23 | C22 | H21 | H22 | 118.7° | 120.0° |
| C22 | C23 | C24 | H23 | 2.8° | 0.0° |
| C22 | C23 | C28 | H27 | 2.6° | 0.0° |
| C20 | C19 | C18 | H17 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 1.2° | 0.2° |
| C20 | C19 | C18 | H16 | 178.8° | 179.7° |
| C21 | C16 | C17 | C18 | 178.2° | 178.8° |
| C21 | C16 | C17 | H15 | 1.9° | 1.2° |
| C16 | C21 | H19 | H20 | 118.5° | 119.9° |
| C16 | C17 | C18 | C19 | 0.7° | 0.1° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | H16 | 179.4° | 180.0° |
| C17 | C16 | C21 | H19 | 73.3° | 49.0° |
| C17 | C16 | C21 | H20 | 45.7° | 70.8° |
| C19 | C18 | C17 | H16 | 180.0° | 179.9° |
| C19 | C18 | C17 | H15 | 179.4° | 179.9° |
| C18 | C19 | C20 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | H17 | 178.8° | 179.7° |
| H3 | C1 | N | H1 | 159.4° | 120.0° |
| H2 | C1 | N | H1 | 40.6° | 120.0° |
| H10 | C10 | C9 | H7 | 42.7° | 73.4° |
| H10 | C10 | C9 | H8 | 76.5° | 46.8° |
| H9 | C10 | C9 | H7 | 162.3° | 46.6° |
| H9 | C10 | C9 | H8 | 43.0° | 166.8° |
| H13 | C14 | C13 | H | 66.8° | 167.5° |
| H14 | C14 | C13 | H | 53.2° | 48.2° |
| H16 | C18 | C19 | H17 | 1.1° | 0.4° |
| H16 | C18 | C17 | H15 | 0.6° | 0.0° |
| H23 | C24 | C25 | H24 | 0.4° | 0.1° |
| H27 | C28 | C27 | H26 | 0.1° | 0.3° |
| H24 | C25 | C26 | H25 | 0.1° | 0.1° |
| H25 | C26 | C27 | H26 | 0.1° | 0.3° |
| H12 | C12 | C11 | H11 | 0.6° | 0.0° |
| H17 | C19 | C20 | H18 | 0.0° | 0.1° |
