A1D72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C2 | sing | 1.38Å | 1.36Å | |
| C2 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| N2 | C3 | sing | 1.31Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.44Å | |
| C6 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C9 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | N4 | sing | 1.38Å | 1.37Å | |
| N4 | C10 | sing | 1.40Å | 1.41Å | |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | N5 | sing | 1.38Å | 1.37Å | Aromatic |
| N5 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | O1 | doub | 1.22Å | 1.23Å | |
| C15 | N6 | sing | 1.35Å | 1.34Å | |
| N6 | C16 | sing | 1.46Å | 1.46Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | N7 | sing | 1.47Å | 1.47Å | |
| N7 | C19 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C21 | sing | 1.43Å | 1.42Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C14 | C23 | doub | 1.36Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.42Å | 1.42Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C2 | S1 | sing | 1.71Å | 1.77Å | Aromatic |
| C6 | N8 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C24 | sing | 1.41Å | 1.41Å | Aromatic |
| N7 | C22 | sing | 1.47Å | 1.47Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.08Å | 1.08Å | |
| C25 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 127.4° | 120.0° |
| C1 | N1 | H4 | 104.8° | 120.1° |
| N1 | C1 | H2 | 109.5° | 109.4° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.4° | 109.5° |
| N1 | C2 | N2 | 123.8° | 124.8° |
| N1 | C2 | S1 | 122.5° | 124.9° |
| C2 | N1 | H4 | 104.8° | 120.0° |
| C2 | N2 | C3 | 107.3° | 117.1° |
| N2 | C2 | S1 | 113.6° | 110.3° |
| N2 | C3 | C4 | 121.1° | 122.8° |
| N2 | C3 | C5 | 112.2° | 114.3° |
| C4 | C3 | C5 | 125.9° | 122.9° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.4° | 109.4° |
| C3 | C4 | H6 | 109.4° | 109.5° |
| C3 | C5 | C6 | 130.1° | 126.1° |
| C3 | C5 | S1 | 107.1° | 107.9° |
| C5 | C6 | C7 | 122.6° | 120.6° |
| C6 | C5 | S1 | 122.8° | 126.0° |
| C5 | C6 | N8 | 116.4° | 120.5° |
| C6 | C7 | C8 | 116.9° | 118.5° |
| C7 | C6 | N8 | 120.8° | 118.9° |
| C6 | C7 | H8 | 121.6° | 120.7° |
| C7 | C8 | N3 | 123.7° | 119.3° |
| C7 | C8 | H9 | 118.1° | 120.4° |
| C8 | C7 | H8 | 121.5° | 120.8° |
| C8 | N3 | C9 | 115.8° | 121.0° |
| N3 | C8 | H9 | 118.2° | 120.3° |
| N3 | C9 | N4 | 122.1° | 119.1° |
| N3 | C9 | N8 | 124.5° | 121.7° |
| C9 | N4 | C10 | 135.4° | 120.0° |
| N4 | C9 | N8 | 113.3° | 119.2° |
| C9 | N4 | H10 | 112.3° | 120.0° |
| N4 | C10 | C11 | 125.7° | 119.8° |
| N4 | C10 | C25 | 112.2° | 119.8° |
| C10 | N4 | H10 | 112.3° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.6° |
| C11 | C10 | C25 | 121.9° | 120.4° |
| C10 | C11 | H11 | 119.8° | 119.7° |
| C11 | C12 | C13 | 117.8° | 120.1° |
| C12 | C11 | H11 | 119.7° | 119.7° |
| C11 | C12 | H12 | 121.1° | 119.9° |
| C12 | C13 | N5 | 130.7° | 133.0° |
| C12 | C13 | C24 | 121.7° | 119.6° |
| C13 | C12 | H12 | 121.1° | 120.0° |
| C13 | N5 | C14 | 108.9° | 108.8° |
| N5 | C13 | C24 | 107.6° | 107.3° |
| C13 | N5 | H13 | 125.6° | 125.6° |
| N5 | C14 | C15 | 123.4° | 125.4° |
| N5 | C14 | C23 | 109.4° | 109.1° |
| C14 | N5 | H13 | 125.5° | 125.6° |
| C14 | C15 | O1 | 122.6° | 120.0° |
| C14 | C15 | N6 | 113.7° | 120.1° |
| C15 | C14 | C23 | 127.2° | 125.5° |
| O1 | C15 | N6 | 123.7° | 120.0° |
| C15 | N6 | C16 | 124.7° | 120.0° |
| C15 | N6 | H14 | 117.7° | 120.0° |
| N6 | C16 | C17 | 111.6° | 109.5° |
| C16 | N6 | H14 | 117.6° | 120.0° |
| N6 | C16 | H15 | 108.9° | 109.4° |
| N6 | C16 | H16 | 108.9° | 109.5° |
| C16 | C17 | C18 | 115.0° | 109.5° |
| C17 | C16 | H15 | 108.9° | 109.5° |
| C17 | C16 | H16 | 108.9° | 109.5° |
| C16 | C17 | H18 | 108.1° | 109.4° |
| C16 | C17 | H17 | 108.1° | 109.4° |
| C17 | C18 | N7 | 114.4° | 109.4° |
| C18 | C17 | H18 | 108.1° | 109.5° |
| C18 | C17 | H17 | 108.1° | 109.5° |
| C17 | C18 | H20 | 108.2° | 109.5° |
| C17 | C18 | H19 | 108.2° | 109.5° |
| C18 | N7 | C19 | 113.2° | 111.0° |
| C18 | N7 | C22 | 110.2° | 111.0° |
| N7 | C18 | H20 | 108.2° | 109.5° |
| N7 | C18 | H19 | 108.2° | 109.5° |
| N7 | C19 | C20 | 111.7° | 109.2° |
| C19 | N7 | C22 | 110.1° | 110.7° |
| N7 | C19 | H21 | 108.9° | 109.6° |
| N7 | C19 | H22 | 108.9° | 109.5° |
| C19 | C20 | O2 | 110.3° | 109.2° |
| C20 | C19 | H21 | 108.9° | 109.5° |
| C20 | C19 | H22 | 108.9° | 109.5° |
| C19 | C20 | H23 | 109.3° | 109.5° |
| C19 | C20 | H24 | 109.3° | 109.5° |
| C20 | O2 | C21 | 110.7° | 113.7° |
| O2 | C20 | H23 | 109.3° | 109.5° |
| O2 | C20 | H24 | 109.3° | 109.5° |
| O2 | C21 | C22 | 114.6° | 109.3° |
| O2 | C21 | H25 | 108.2° | 109.5° |
| O2 | C21 | H26 | 108.2° | 109.5° |
| C21 | C22 | N7 | 113.0° | 109.2° |
| C22 | C21 | H25 | 108.2° | 109.4° |
| C22 | C21 | H26 | 108.2° | 109.5° |
| C21 | C22 | H28 | 108.6° | 109.5° |
| C21 | C22 | H27 | 108.6° | 109.6° |
| C14 | C23 | C24 | 107.2° | 107.8° |
| C14 | C23 | H29 | 126.4° | 126.1° |
| C23 | C24 | C25 | 133.6° | 133.3° |
| C23 | C24 | C13 | 106.9° | 107.0° |
| C24 | C23 | H29 | 126.4° | 126.1° |
| C24 | C25 | C10 | 118.5° | 119.6° |
| C25 | C24 | C13 | 119.5° | 119.7° |
| C24 | C25 | H30 | 120.8° | 120.1° |
| C9 | N8 | C6 | 118.3° | 120.6° |
| C5 | S1 | C2 | 87.1° | 90.4° |
| C10 | C25 | H30 | 120.7° | 120.2° |
| N7 | C22 | H28 | 108.6° | 109.5° |
| N7 | C22 | H27 | 108.5° | 109.5° |
| H7 | C4 | H5 | 109.5° | 109.4° |
| H7 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H18 | C17 | H17 | 109.5° | 109.5° |
| H20 | C18 | H19 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.4° | 109.5° |
| H23 | C20 | H24 | 109.4° | 109.6° |
| H25 | C21 | H26 | 109.5° | 109.6° |
| H28 | C22 | H27 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H4 | 122.4° | 179.9° |
| C1 | N1 | C2 | N2 | 37.6° | 0.1° |
| C1 | N1 | C2 | S1 | 143.2° | 179.8° |
| N1 | C1 | H2 | H3 | 120.0° | 119.9° |
| N1 | C1 | H2 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| N1 | C2 | N2 | S1 | 179.2° | 179.9° |
| N1 | C2 | N2 | C3 | 162.8° | 180.0° |
| N1 | C2 | S1 | C5 | 177.3° | 179.9° |
| C2 | N1 | C1 | H2 | 180.0° | 180.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.1° |
| C2 | N1 | C1 | H1 | 60.0° | 59.9° |
| C2 | N2 | C3 | C4 | 134.1° | 179.9° |
| C2 | N2 | C3 | C5 | 36.3° | 0.1° |
| N2 | C2 | S1 | C5 | 2.0° | 0.2° |
| N2 | C2 | N1 | H4 | 84.7° | 180.0° |
| N2 | C3 | C4 | C5 | 169.0° | 180.0° |
| N2 | C3 | C5 | C6 | 144.1° | 180.0° |
| N2 | C3 | C5 | S1 | 37.8° | 0.2° |
| C3 | N2 | C2 | S1 | 18.0° | 0.1° |
| N2 | C3 | C4 | H7 | 0.0° | 90.1° |
| N2 | C3 | C4 | H5 | 120.0° | 150.0° |
| N2 | C3 | C4 | H6 | 120.0° | 30.0° |
| C4 | C3 | C5 | C6 | 46.1° | 0.0° |
| C4 | C3 | C5 | S1 | 132.1° | 179.7° |
| C3 | C4 | H7 | H5 | 120.0° | 120.0° |
| C3 | C4 | H7 | H6 | 120.0° | 120.1° |
| C3 | C4 | H5 | H6 | 120.0° | 120.0° |
| C3 | C5 | C6 | S1 | 177.9° | 179.7° |
| C3 | C5 | C6 | C7 | 154.5° | 179.7° |
| C3 | C5 | S1 | C2 | 21.4° | 0.3° |
| C3 | C5 | C6 | N8 | 22.1° | 0.9° |
| C5 | C3 | C4 | H7 | 169.0° | 89.9° |
| C5 | C3 | C4 | H5 | 71.0° | 30.0° |
| C5 | C3 | C4 | H6 | 49.0° | 150.0° |
| C5 | C6 | C7 | N8 | 176.5° | 179.4° |
| C5 | C6 | C7 | C8 | 178.4° | 180.0° |
| C5 | C6 | N8 | C9 | 178.0° | 179.7° |
| C6 | C5 | S1 | C2 | 160.3° | 180.0° |
| C5 | C6 | C7 | H8 | 1.6° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | N3 | 0.8° | 0.0° |
| C7 | C6 | N8 | C9 | 1.3° | 0.8° |
| C7 | C6 | C5 | S1 | 23.4° | 0.0° |
| C6 | C7 | C8 | H9 | 179.2° | 179.8° |
| C7 | C8 | N3 | H9 | 180.0° | 179.8° |
| C7 | C8 | N3 | C9 | 0.9° | 0.2° |
| C8 | C7 | C6 | N8 | 1.9° | 0.6° |
| C8 | N3 | C9 | N4 | 177.4° | 180.0° |
| C8 | N3 | C9 | N8 | 1.6° | 0.0° |
| N3 | C8 | C7 | H8 | 179.2° | 180.0° |
| N3 | C9 | N4 | N8 | 176.2° | 180.0° |
| N3 | C9 | N4 | C10 | 40.6° | 5.2° |
| N3 | C9 | N8 | C6 | 0.5° | 0.6° |
| C9 | N3 | C8 | H9 | 179.1° | 180.0° |
| N3 | C9 | N4 | H10 | 139.3° | 174.8° |
| C9 | N4 | C10 | H10 | 180.0° | 180.0° |
| C9 | N4 | C10 | C11 | 34.4° | 147.2° |
| N4 | C9 | N8 | C6 | 176.6° | 179.4° |
| C9 | N4 | C10 | C25 | 149.0° | 33.0° |
| N4 | C10 | C11 | C25 | 176.3° | 179.8° |
| N4 | C10 | C11 | C12 | 178.1° | 179.9° |
| N4 | C10 | C25 | C24 | 178.4° | 179.7° |
| C10 | N4 | C9 | N8 | 143.2° | 174.7° |
| N4 | C10 | C11 | H11 | 1.9° | 0.0° |
| N4 | C10 | C25 | H30 | 1.7° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.2° | 0.0° |
| C11 | C10 | C25 | C24 | 1.6° | 0.5° |
| C11 | C10 | N4 | H10 | 145.6° | 32.8° |
| C10 | C11 | C12 | H12 | 178.8° | 180.0° |
| C11 | C10 | C25 | H30 | 178.4° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | N5 | 179.9° | 180.0° |
| C12 | C11 | C10 | C25 | 1.8° | 0.3° |
| C11 | C12 | C13 | C24 | 0.5° | 0.0° |
| C12 | C13 | N5 | C24 | 179.7° | 180.0° |
| C12 | C13 | N5 | C14 | 179.7° | 180.0° |
| C12 | C13 | C24 | C23 | 179.5° | 180.0° |
| C12 | C13 | C24 | C25 | 0.3° | 0.2° |
| C13 | C12 | C11 | H11 | 178.8° | 180.0° |
| C12 | C13 | N5 | H13 | 0.3° | 0.0° |
| C13 | N5 | C14 | H13 | 180.0° | 180.0° |
| C13 | N5 | C14 | C15 | 178.8° | 180.0° |
| C13 | N5 | C14 | C23 | 0.2° | 0.0° |
| N5 | C13 | C24 | C23 | 0.3° | 0.0° |
| N5 | C13 | C24 | C25 | 180.0° | 179.8° |
| N5 | C13 | C12 | H12 | 0.1° | 0.0° |
| N5 | C14 | C15 | C23 | 178.3° | 180.0° |
| N5 | C14 | C15 | O1 | 12.8° | 180.0° |
| N5 | C14 | C15 | N6 | 166.0° | 0.0° |
| N5 | C14 | C23 | C24 | 0.4° | 0.0° |
| C14 | N5 | C13 | C24 | 0.0° | 0.0° |
| N5 | C14 | C23 | H29 | 179.6° | 180.0° |
| C14 | C15 | O1 | N6 | 178.7° | 180.0° |
| C14 | C15 | N6 | C16 | 160.4° | 180.0° |
| C15 | C14 | C23 | C24 | 178.9° | 180.0° |
| C14 | C15 | N6 | H14 | 19.6° | 0.0° |
| C15 | C14 | N5 | H13 | 1.3° | 0.0° |
| C15 | C14 | C23 | H29 | 1.1° | 0.0° |
| O1 | C15 | N6 | C16 | 20.7° | 0.0° |
| O1 | C15 | C14 | C23 | 168.9° | 0.0° |
| O1 | C15 | N6 | H14 | 159.3° | 179.9° |
| C15 | N6 | C16 | H14 | 180.0° | 179.9° |
| C15 | N6 | C16 | C17 | 163.6° | 180.0° |
| N6 | C15 | C14 | C23 | 12.3° | 180.0° |
| C15 | N6 | C16 | H15 | 76.1° | 60.0° |
| C15 | N6 | C16 | H16 | 43.3° | 60.0° |
| N6 | C16 | C17 | H15 | 120.3° | 120.0° |
| N6 | C16 | C17 | H16 | 120.3° | 120.0° |
| N6 | C16 | C17 | C18 | 127.4° | 180.0° |
| N6 | C16 | H15 | H16 | 119.0° | 120.0° |
| N6 | C16 | C17 | H18 | 6.6° | 60.0° |
| N6 | C16 | C17 | H17 | 111.8° | 60.0° |
| C16 | C17 | C18 | H18 | 120.8° | 120.0° |
| C16 | C17 | C18 | H17 | 120.8° | 120.0° |
| C16 | C17 | C18 | N7 | 94.1° | 180.0° |
| C17 | C16 | N6 | H14 | 16.4° | 0.1° |
| C17 | C16 | H15 | H16 | 119.0° | 120.0° |
| C16 | C17 | H18 | H17 | 117.5° | 120.0° |
| C16 | C17 | C18 | H20 | 145.2° | 60.0° |
| C16 | C17 | C18 | H19 | 26.6° | 60.0° |
| C17 | C18 | N7 | H20 | 120.7° | 120.0° |
| C17 | C18 | N7 | H19 | 120.7° | 120.0° |
| C17 | C18 | N7 | C19 | 51.4° | 170.0° |
| C17 | C18 | N7 | C22 | 175.3° | 66.4° |
| C18 | C17 | C16 | H15 | 112.3° | 60.0° |
| C18 | C17 | C16 | H16 | 7.1° | 60.0° |
| C18 | C17 | H18 | H17 | 117.5° | 120.0° |
| C17 | C18 | H20 | H19 | 117.8° | 120.0° |
| C18 | N7 | C19 | C22 | 123.9° | 123.7° |
| C18 | N7 | C19 | C20 | 110.5° | 177.6° |
| C18 | N7 | C22 | C21 | 166.4° | 177.6° |
| N7 | C18 | C17 | H18 | 26.7° | 60.0° |
| N7 | C18 | C17 | H17 | 145.1° | 60.1° |
| N7 | C18 | H20 | H19 | 117.7° | 120.0° |
| C18 | N7 | C19 | H21 | 9.8° | 62.4° |
| C18 | N7 | C19 | H22 | 129.1° | 57.7° |
| C18 | N7 | C22 | H28 | 45.8° | 57.7° |
| C18 | N7 | C22 | H27 | 73.1° | 62.4° |
| N7 | C19 | C20 | H21 | 120.4° | 120.0° |
| N7 | C19 | C20 | H22 | 120.4° | 119.9° |
| N7 | C19 | C20 | O2 | 64.8° | 56.9° |
| C19 | N7 | C22 | C21 | 40.8° | 58.7° |
| C19 | N7 | C18 | H20 | 172.2° | 50.0° |
| C19 | N7 | C18 | H19 | 69.3° | 70.0° |
| N7 | C19 | H21 | H22 | 118.9° | 120.1° |
| N7 | C19 | C20 | H23 | 55.3° | 176.8° |
| N7 | C19 | C20 | H24 | 175.0° | 63.1° |
| C19 | N7 | C22 | H28 | 79.8° | 178.6° |
| C19 | N7 | C22 | H27 | 161.3° | 61.3° |
| C19 | C20 | O2 | H23 | 120.2° | 119.9° |
| C19 | C20 | O2 | H24 | 120.1° | 119.9° |
| C19 | C20 | O2 | C21 | 54.0° | 58.7° |
| C20 | C19 | N7 | C22 | 13.4° | 58.7° |
| C20 | C19 | H21 | H22 | 119.0° | 120.1° |
| C19 | C20 | H23 | H24 | 119.6° | 120.1° |
| C20 | O2 | C21 | C22 | 2.0° | 58.7° |
| O2 | C20 | C19 | H21 | 174.8° | 63.1° |
| O2 | C20 | C19 | H22 | 55.6° | 176.8° |
| O2 | C20 | H23 | H24 | 119.6° | 120.1° |
| C20 | O2 | C21 | H25 | 122.7° | 178.6° |
| C20 | O2 | C21 | H26 | 118.7° | 61.3° |
| O2 | C21 | C22 | H25 | 120.8° | 119.9° |
| O2 | C21 | C22 | H26 | 120.7° | 120.0° |
| O2 | C21 | C22 | N7 | 52.4° | 56.9° |
| C21 | O2 | C20 | H23 | 66.1° | 178.6° |
| C21 | O2 | C20 | H24 | 174.2° | 61.2° |
| O2 | C21 | H25 | H26 | 117.7° | 120.1° |
| O2 | C21 | C22 | H28 | 68.1° | 176.8° |
| O2 | C21 | C22 | H27 | 172.9° | 63.0° |
| C21 | C22 | N7 | H28 | 120.5° | 119.9° |
| C21 | C22 | N7 | H27 | 120.5° | 120.0° |
| C22 | C21 | H25 | H26 | 117.6° | 120.1° |
| C21 | C22 | H28 | H27 | 118.4° | 120.2° |
| C14 | C23 | C24 | H29 | 180.0° | 180.0° |
| C14 | C23 | C24 | C25 | 179.9° | 179.7° |
| C14 | C23 | C24 | C13 | 0.4° | 0.0° |
| C23 | C14 | N5 | H13 | 179.8° | 180.0° |
| C23 | C24 | C25 | C13 | 179.6° | 179.8° |
| C23 | C24 | C25 | C10 | 178.8° | 179.8° |
| C23 | C24 | C25 | H30 | 1.1° | 0.0° |
| C24 | C25 | C10 | H30 | 180.0° | 179.8° |
| C25 | C24 | C23 | H29 | 0.1° | 0.3° |
| N8 | C9 | N4 | H10 | 36.9° | 5.3° |
| S1 | C5 | C6 | N8 | 160.0° | 179.5° |
| S1 | C2 | N1 | H4 | 94.4° | 0.1° |
| N8 | C6 | C7 | H8 | 178.1° | 179.5° |
| C10 | C25 | C24 | C13 | 0.8° | 0.5° |
| C25 | C10 | N4 | H10 | 31.0° | 147.0° |
| C25 | C10 | C11 | H11 | 178.2° | 179.8° |
| C24 | C13 | C12 | H12 | 179.5° | 180.0° |
| C24 | C13 | N5 | H13 | 179.9° | 180.0° |
| C13 | C24 | C23 | H29 | 179.6° | 179.9° |
| C13 | C24 | C25 | H30 | 179.2° | 179.8° |
| C22 | N7 | C18 | H20 | 64.0° | 173.6° |
| C22 | N7 | C18 | H19 | 54.6° | 53.6° |
| C22 | N7 | C19 | H21 | 133.7° | 61.3° |
| C22 | N7 | C19 | H22 | 107.0° | 178.6° |
| N7 | C22 | C21 | H25 | 173.2° | 176.8° |
| N7 | C22 | C21 | H26 | 68.3° | 63.1° |
| N7 | C22 | H28 | H27 | 118.4° | 120.1° |
| H9 | C8 | C7 | H8 | 0.8° | 0.2° |
| H14 | N6 | C16 | H15 | 103.9° | 120.0° |
| H14 | N6 | C16 | H16 | 136.7° | 119.9° |
| H4 | N1 | C1 | H2 | 57.6° | 0.1° |
| H4 | N1 | C1 | H3 | 62.4° | 120.0° |
| H4 | N1 | C1 | H1 | 177.6° | 120.0° |
| H7 | C4 | H5 | H6 | 120.0° | 120.1° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 1.2° | 0.1° |
| H15 | C16 | C17 | H18 | 126.9° | 179.9° |
| H15 | C16 | C17 | H17 | 8.5° | 59.9° |
| H16 | C16 | C17 | H18 | 113.7° | 60.1° |
| H16 | C16 | C17 | H17 | 127.9° | 180.0° |
| H18 | C17 | C18 | H20 | 94.0° | 60.0° |
| H18 | C17 | C18 | H19 | 147.4° | 180.0° |
| H17 | C17 | C18 | H20 | 24.4° | 180.0° |
| H17 | C17 | C18 | H19 | 94.2° | 59.9° |
| H21 | C19 | C20 | H23 | 65.0° | 56.8° |
| H21 | C19 | C20 | H24 | 54.7° | 176.9° |
| H22 | C19 | C20 | H23 | 175.7° | 63.3° |
| H22 | C19 | C20 | H24 | 64.6° | 56.8° |
| H25 | C21 | C22 | H28 | 52.6° | 63.4° |
| H25 | C21 | C22 | H27 | 66.3° | 56.9° |
| H26 | C21 | C22 | H28 | 171.1° | 56.8° |
| H26 | C21 | C22 | H27 | 52.2° | 177.0° |
