A1JSO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| N | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | doub | 1.34Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | C12 | doub | 1.31Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | O1 | sing | 1.36Å | 1.39Å | |
| O1 | C15 | sing | 1.36Å | 1.39Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C18 | sing | 1.40Å | 1.40Å | |
| C19 | N3 | sing | 1.35Å | 1.34Å | |
| O2 | C19 | doub | 1.21Å | 1.22Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.48Å | |
| C22 | C20 | sing | 1.53Å | 1.53Å | |
| C23 | C20 | sing | 1.51Å | 1.54Å | |
| O3 | C23 | doub | 1.21Å | 1.22Å | |
| N4 | C23 | sing | 1.35Å | 1.35Å | |
| C24 | N4 | sing | 1.40Å | 1.42Å | |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.37Å | Aromatic |
| F | C27 | sing | 1.35Å | 1.36Å | |
| C27 | C28 | sing | 1.38Å | 1.37Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C31 | sing | 1.39Å | 1.38Å | Aromatic |
| C31 | F1 | sing | 1.35Å | 1.35Å | |
| C32 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C32 | doub | 1.40Å | 1.39Å | Aromatic |
| S | C32 | sing | 1.76Å | 1.73Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.76Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H28 | sing | 1.08Å | 1.08Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| C29 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H26 | sing | 1.08Å | 1.08Å | |
| C26 | H25 | sing | 1.08Å | 1.08Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| N | H29 | sing | 1.01Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 112.6° | 114.0° |
| O | C | H | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H2 | 109.4° | 109.5° |
| O | C1 | C2 | 110.9° | 109.5° |
| O | C1 | H3 | 109.1° | 109.5° |
| O | C1 | H4 | 109.1° | 109.4° |
| C1 | C2 | N | 110.4° | 109.5° |
| C2 | C1 | H3 | 109.1° | 109.5° |
| C2 | C1 | H4 | 109.1° | 109.5° |
| C1 | C2 | H5 | 109.3° | 109.5° |
| C1 | C2 | H6 | 109.2° | 109.4° |
| C2 | N | C3 | 113.5° | 111.0° |
| N | C2 | H5 | 109.2° | 109.4° |
| N | C2 | H6 | 109.3° | 109.5° |
| C2 | N | H29 | 108.5° | 111.0° |
| N | C3 | C4 | 111.7° | 109.5° |
| N | C3 | H8 | 108.9° | 109.4° |
| N | C3 | H9 | 108.9° | 109.5° |
| C3 | N | H29 | 108.5° | 111.0° |
| C3 | C4 | C5 | 122.0° | 120.3° |
| C3 | C4 | C8 | 121.0° | 120.3° |
| C4 | C3 | H8 | 108.9° | 109.5° |
| C4 | C3 | H9 | 108.9° | 109.5° |
| C4 | C5 | C6 | 120.3° | 118.6° |
| C5 | C4 | C8 | 117.0° | 119.4° |
| C4 | C5 | H10 | 119.8° | 120.8° |
| C5 | C6 | C7 | 118.4° | 119.0° |
| C5 | C6 | H11 | 120.8° | 120.5° |
| C6 | C5 | H10 | 119.9° | 120.7° |
| C6 | C7 | N1 | 122.3° | 120.5° |
| C6 | C7 | C9 | 121.4° | 119.7° |
| C7 | C6 | H11 | 120.8° | 120.5° |
| C7 | N1 | C8 | 117.7° | 121.6° |
| N1 | C7 | C9 | 115.9° | 119.8° |
| N1 | C8 | C4 | 124.3° | 120.9° |
| N1 | C8 | H12 | 117.9° | 119.6° |
| C4 | C8 | H12 | 117.9° | 119.6° |
| C7 | C9 | C10 | 128.7° | 124.7° |
| C7 | C9 | S | 119.6° | 124.7° |
| C9 | C10 | C11 | 113.9° | 115.6° |
| C10 | C9 | S | 111.6° | 110.6° |
| C9 | C10 | H13 | 123.1° | 122.2° |
| C10 | C11 | N2 | 125.9° | 128.5° |
| C10 | C11 | C32 | 111.6° | 112.5° |
| C11 | C10 | H13 | 123.1° | 122.2° |
| C11 | N2 | C12 | 116.9° | 122.4° |
| N2 | C11 | C32 | 122.5° | 119.0° |
| N2 | C12 | C13 | 124.3° | 121.5° |
| N2 | C12 | H14 | 117.9° | 119.3° |
| C12 | C13 | C14 | 117.9° | 119.1° |
| C13 | C12 | H14 | 117.9° | 119.3° |
| C12 | C13 | H15 | 121.1° | 120.4° |
| C13 | C14 | O1 | 123.1° | 120.8° |
| C13 | C14 | C32 | 118.9° | 118.5° |
| C14 | C13 | H15 | 121.1° | 120.4° |
| C14 | O1 | C15 | 118.4° | 118.0° |
| O1 | C14 | C32 | 117.7° | 120.7° |
| O1 | C15 | C16 | 121.7° | 120.0° |
| O1 | C15 | C31 | 119.8° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | C31 | 118.4° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | H17 | 119.8° | 119.9° |
| C17 | C18 | N3 | 116.8° | 120.0° |
| C17 | C18 | C30 | 119.8° | 120.0° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C18 | N3 | C19 | 128.6° | 120.0° |
| N3 | C18 | C30 | 123.4° | 120.0° |
| C18 | N3 | H18 | 115.7° | 120.0° |
| N3 | C19 | O2 | 124.7° | 120.0° |
| N3 | C19 | C20 | 114.4° | 120.0° |
| C19 | N3 | H18 | 115.7° | 120.0° |
| O2 | C19 | C20 | 120.9° | 120.0° |
| C19 | C20 | C21 | 115.6° | 117.5° |
| C19 | C20 | C22 | 114.3° | 117.5° |
| C19 | C20 | C23 | 120.1° | 115.5° |
| C20 | C21 | C22 | 60.9° | 60.0° |
| C21 | C20 | C22 | 58.0° | 60.0° |
| C21 | C20 | C23 | 116.4° | 117.5° |
| C20 | C21 | H19 | 119.9° | 117.5° |
| C20 | C21 | H20 | 119.9° | 117.5° |
| C21 | C22 | C20 | 61.1° | 60.0° |
| C22 | C21 | H19 | 119.8° | 117.5° |
| C22 | C21 | H20 | 119.9° | 117.5° |
| C21 | C22 | H21 | 119.8° | 117.5° |
| C21 | C22 | H22 | 119.8° | 117.5° |
| C22 | C20 | C23 | 117.2° | 117.5° |
| C20 | C22 | H21 | 119.8° | 117.5° |
| C20 | C22 | H22 | 119.8° | 117.5° |
| C20 | C23 | O3 | 120.4° | 120.0° |
| C20 | C23 | N4 | 117.8° | 120.0° |
| O3 | C23 | N4 | 121.7° | 120.0° |
| C23 | N4 | C24 | 123.9° | 120.0° |
| C23 | N4 | H23 | 118.1° | 120.0° |
| N4 | C24 | C25 | 121.2° | 120.1° |
| N4 | C24 | C29 | 119.3° | 120.1° |
| C24 | N4 | H23 | 118.0° | 120.0° |
| C24 | C25 | C26 | 120.5° | 120.0° |
| C25 | C24 | C29 | 119.3° | 119.9° |
| C24 | C25 | H24 | 119.8° | 120.0° |
| C25 | C26 | C27 | 118.2° | 120.0° |
| C25 | C26 | H25 | 120.9° | 120.0° |
| C26 | C25 | H24 | 119.7° | 120.0° |
| C26 | C27 | F | 118.6° | 119.9° |
| C26 | C27 | C28 | 122.9° | 120.1° |
| C27 | C26 | H25 | 120.9° | 120.0° |
| F | C27 | C28 | 118.4° | 120.0° |
| C27 | C28 | C29 | 118.4° | 120.0° |
| C27 | C28 | H26 | 120.8° | 120.0° |
| C28 | C29 | C24 | 120.4° | 120.0° |
| C28 | C29 | H27 | 119.8° | 120.0° |
| C29 | C28 | H26 | 120.8° | 120.0° |
| C24 | C29 | H27 | 119.8° | 120.0° |
| C18 | C30 | C31 | 118.3° | 120.0° |
| C18 | C30 | H28 | 120.8° | 120.0° |
| C30 | C31 | C15 | 122.6° | 120.0° |
| C30 | C31 | F1 | 119.2° | 120.0° |
| C31 | C30 | H28 | 120.8° | 120.0° |
| C15 | C31 | F1 | 118.0° | 120.0° |
| C14 | C32 | C11 | 119.0° | 119.6° |
| C14 | C32 | S | 128.0° | 130.7° |
| C11 | C32 | S | 112.1° | 109.7° |
| C32 | S | C9 | 90.7° | 91.6° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.4° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.4° | 115.6° |
| H21 | C22 | H22 | 109.5° | 115.6° |
| H | C | H1 | 109.5° | 109.4° |
| H | C | H2 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 102.2° | 180.0° |
| C | O | C1 | H3 | 137.6° | 60.0° |
| C | O | C1 | H4 | 18.0° | 60.0° |
| O | C | H | H1 | 120.0° | 120.0° |
| O | C | H | H2 | 120.0° | 120.0° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C1 | C2 | H3 | 120.2° | 120.0° |
| O | C1 | C2 | H4 | 120.2° | 120.0° |
| O | C1 | C2 | N | 159.9° | 65.0° |
| O | C1 | H3 | H4 | 119.3° | 120.0° |
| O | C1 | C2 | H5 | 39.8° | 175.0° |
| O | C1 | C2 | H6 | 79.9° | 55.1° |
| C1 | O | C | H | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 180.0° |
| C1 | C2 | N | H5 | 120.2° | 120.0° |
| C1 | C2 | N | H6 | 120.2° | 120.0° |
| C1 | C2 | N | C3 | 134.7° | 180.0° |
| C2 | C1 | H3 | H4 | 119.3° | 120.0° |
| C1 | C2 | H5 | H6 | 119.6° | 120.0° |
| C1 | C2 | N | H29 | 14.1° | 56.0° |
| C2 | N | C3 | H29 | 120.6° | 124.0° |
| C2 | N | C3 | C4 | 98.0° | 180.0° |
| N | C2 | C1 | H3 | 79.8° | 175.0° |
| N | C2 | C1 | H4 | 39.7° | 55.0° |
| N | C2 | H5 | H6 | 119.6° | 120.0° |
| C2 | N | C3 | H8 | 22.3° | 60.0° |
| C2 | N | C3 | H9 | 141.7° | 60.0° |
| N | C3 | C4 | H8 | 120.3° | 120.0° |
| N | C3 | C4 | H9 | 120.3° | 120.0° |
| N | C3 | C4 | C5 | 52.3° | 90.0° |
| N | C3 | C4 | C8 | 127.4° | 89.7° |
| C3 | N | C2 | H5 | 105.1° | 60.0° |
| C3 | N | C2 | H6 | 14.6° | 60.0° |
| N | C3 | H8 | H9 | 119.0° | 120.0° |
| C3 | C4 | C5 | C8 | 179.7° | 179.8° |
| C3 | C4 | C5 | C6 | 179.6° | 180.0° |
| C3 | C4 | C8 | N1 | 179.7° | 180.0° |
| C4 | C3 | H8 | H9 | 119.0° | 120.0° |
| C3 | C4 | C8 | H12 | 0.3° | 0.1° |
| C3 | C4 | C5 | H10 | 0.4° | 0.0° |
| C4 | C3 | N | H29 | 141.4° | 56.0° |
| C4 | C5 | C6 | H10 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 2.0° | 0.0° |
| C5 | C4 | C8 | N1 | 0.0° | 0.3° |
| C5 | C4 | C3 | H8 | 172.6° | 150.0° |
| C5 | C4 | C3 | H9 | 68.1° | 30.0° |
| C5 | C4 | C8 | H12 | 180.0° | 179.7° |
| C4 | C5 | C6 | H11 | 178.0° | 180.0° |
| C5 | C6 | C7 | H11 | 180.0° | 180.0° |
| C5 | C6 | C7 | N1 | 4.3° | 0.3° |
| C6 | C5 | C4 | C8 | 0.0° | 0.3° |
| C5 | C6 | C7 | C9 | 176.8° | 180.0° |
| C6 | C7 | N1 | C9 | 172.8° | 179.6° |
| C6 | C7 | N1 | C8 | 4.4° | 0.3° |
| C6 | C7 | C9 | C10 | 3.0° | 180.0° |
| C6 | C7 | C9 | S | 172.0° | 0.2° |
| C7 | C6 | C5 | H10 | 178.0° | 179.9° |
| C7 | N1 | C8 | C4 | 2.2° | 0.1° |
| N1 | C7 | C9 | C10 | 175.9° | 0.3° |
| N1 | C7 | C9 | S | 0.9° | 179.4° |
| C7 | N1 | C8 | H12 | 177.9° | 180.0° |
| N1 | C7 | C6 | H11 | 175.6° | 179.7° |
| N1 | C8 | C4 | H12 | 180.0° | 179.9° |
| C8 | N1 | C7 | C9 | 177.2° | 180.0° |
| C8 | C4 | C3 | H8 | 7.0° | 30.2° |
| C8 | C4 | C3 | H9 | 112.3° | 150.2° |
| C8 | C4 | C5 | H10 | 179.9° | 179.8° |
| C7 | C9 | C10 | S | 175.3° | 179.8° |
| C7 | C9 | C10 | C11 | 176.5° | 180.0° |
| C7 | C9 | S | C32 | 177.9° | 179.9° |
| C7 | C9 | C10 | H13 | 3.5° | 0.0° |
| C9 | C7 | C6 | H11 | 3.2° | 0.1° |
| C9 | C10 | C11 | H13 | 180.0° | 180.0° |
| C9 | C10 | C11 | N2 | 178.4° | 180.0° |
| C9 | C10 | C11 | C32 | 0.8° | 0.0° |
| C10 | C9 | S | C32 | 2.1° | 0.3° |
| C10 | C11 | N2 | C32 | 179.1° | 180.0° |
| C10 | C11 | N2 | C12 | 174.1° | 180.0° |
| C10 | C11 | C32 | C14 | 172.4° | 180.0° |
| C10 | C11 | C32 | S | 2.4° | 0.2° |
| C11 | C10 | C9 | S | 1.2° | 0.2° |
| C11 | N2 | C12 | C13 | 4.3° | 0.0° |
| N2 | C11 | C32 | C14 | 6.8° | 0.0° |
| N2 | C11 | C32 | S | 176.8° | 179.7° |
| N2 | C11 | C10 | H13 | 1.6° | 0.0° |
| C11 | N2 | C12 | H14 | 175.7° | 180.0° |
| N2 | C12 | C13 | H14 | 180.0° | 180.0° |
| N2 | C12 | C13 | C14 | 5.2° | 0.1° |
| C12 | N2 | C11 | C32 | 5.0° | 0.0° |
| N2 | C12 | C13 | H15 | 174.8° | 179.9° |
| C12 | C13 | C14 | H15 | 180.0° | 179.9° |
| C12 | C13 | C14 | O1 | 179.8° | 180.0° |
| C12 | C13 | C14 | C32 | 6.7° | 0.1° |
| C13 | C14 | O1 | C32 | 173.6° | 180.0° |
| C13 | C14 | O1 | C15 | 22.4° | 4.2° |
| C13 | C14 | C32 | C11 | 7.5° | 0.0° |
| C13 | C14 | C32 | S | 175.8° | 179.6° |
| C14 | C13 | C12 | H14 | 174.8° | 180.0° |
| C14 | O1 | C15 | C16 | 70.5° | 96.2° |
| C14 | O1 | C15 | C31 | 106.5° | 83.5° |
| O1 | C14 | C32 | C11 | 178.6° | 180.0° |
| O1 | C14 | C32 | S | 10.3° | 0.3° |
| O1 | C14 | C13 | H15 | 0.2° | 0.1° |
| O1 | C15 | C16 | C31 | 177.1° | 179.7° |
| O1 | C15 | C16 | C17 | 177.8° | 179.8° |
| O1 | C15 | C31 | C30 | 177.5° | 179.8° |
| O1 | C15 | C31 | F1 | 2.6° | 0.3° |
| C15 | O1 | C14 | C32 | 164.0° | 175.8° |
| O1 | C15 | C16 | H16 | 2.2° | 0.3° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C16 | C15 | C31 | C30 | 5.4° | 0.0° |
| C16 | C15 | C31 | F1 | 179.8° | 180.0° |
| C15 | C16 | C17 | H17 | 179.7° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | N3 | 176.2° | 180.0° |
| C16 | C17 | C18 | C30 | 3.2° | 0.1° |
| C17 | C16 | C15 | C31 | 0.7° | 0.0° |
| C17 | C18 | N3 | C30 | 179.4° | 179.9° |
| C17 | C18 | N3 | C19 | 172.0° | 34.0° |
| C17 | C18 | C30 | C31 | 7.5° | 0.1° |
| C18 | C17 | C16 | H16 | 179.8° | 179.9° |
| C17 | C18 | C30 | H28 | 172.5° | 179.9° |
| C17 | C18 | N3 | H18 | 8.0° | 146.0° |
| C18 | N3 | C19 | H18 | 180.0° | 180.0° |
| C18 | N3 | C19 | O2 | 1.0° | 5.0° |
| C18 | N3 | C19 | C20 | 178.9° | 175.0° |
| N3 | C18 | C30 | C31 | 171.9° | 180.0° |
| N3 | C18 | C30 | H28 | 8.2° | 0.0° |
| N3 | C18 | C17 | H17 | 3.8° | 0.1° |
| N3 | C19 | O2 | C20 | 177.8° | 180.0° |
| N3 | C19 | C20 | C21 | 152.8° | 163.7° |
| N3 | C19 | C20 | C22 | 142.6° | 95.1° |
| N3 | C19 | C20 | C23 | 4.8° | 50.6° |
| C19 | N3 | C18 | C30 | 8.6° | 145.9° |
| O2 | C19 | C20 | C21 | 25.2° | 16.3° |
| O2 | C19 | C20 | C22 | 39.4° | 84.9° |
| O2 | C19 | C20 | C23 | 173.2° | 129.4° |
| O2 | C19 | N3 | H18 | 179.0° | 175.0° |
| C19 | C20 | C21 | C22 | 103.8° | 107.5° |
| C19 | C20 | C21 | C23 | 149.2° | 145.0° |
| C19 | C20 | C22 | C23 | 148.4° | 145.0° |
| C19 | C20 | C23 | O3 | 2.1° | 154.8° |
| C19 | C20 | C23 | N4 | 175.0° | 25.1° |
| C19 | C20 | C21 | H19 | 146.5° | 145.1° |
| C19 | C20 | C21 | H20 | 6.0° | 0.0° |
| C19 | C20 | C22 | H21 | 144.2° | 0.0° |
| C19 | C20 | C22 | H22 | 3.7° | 145.0° |
| C20 | C19 | N3 | H18 | 1.1° | 5.0° |
| C20 | C21 | C22 | H19 | 109.8° | 107.5° |
| C20 | C21 | C22 | H20 | 109.7° | 107.5° |
| C21 | C20 | C22 | C23 | 105.6° | 107.5° |
| C21 | C20 | C23 | O3 | 145.6° | 9.1° |
| C21 | C20 | C23 | N4 | 37.2° | 170.8° |
| C20 | C21 | H19 | H20 | 144.2° | 145.7° |
| C21 | C20 | C22 | H21 | 109.7° | 107.5° |
| C21 | C20 | C22 | H22 | 109.8° | 107.5° |
| C22 | C21 | H19 | H20 | 144.2° | 145.7° |
| C21 | C22 | H21 | H22 | 144.2° | 145.7° |
| C22 | C20 | C23 | O3 | 148.5° | 59.5° |
| C22 | C20 | C23 | N4 | 28.6° | 120.5° |
| C20 | C22 | H21 | H22 | 144.1° | 145.7° |
| C20 | C23 | O3 | N4 | 177.0° | 179.9° |
| C20 | C23 | N4 | C24 | 179.6° | 174.3° |
| C23 | C20 | C21 | H19 | 2.7° | 0.0° |
| C23 | C20 | C21 | H20 | 143.3° | 145.0° |
| C23 | C20 | C22 | H21 | 4.2° | 145.0° |
| C23 | C20 | C22 | H22 | 144.7° | 0.0° |
| C20 | C23 | N4 | H23 | 0.4° | 5.6° |
| O3 | C23 | N4 | C24 | 2.5° | 5.8° |
| O3 | C23 | N4 | H23 | 177.5° | 174.3° |
| C23 | N4 | C24 | H23 | 180.0° | 179.9° |
| C23 | N4 | C24 | C25 | 40.9° | 146.3° |
| C23 | N4 | C24 | C29 | 134.2° | 34.0° |
| N4 | C24 | C25 | C29 | 175.1° | 179.7° |
| N4 | C24 | C25 | C26 | 177.5° | 180.0° |
| N4 | C24 | C29 | C28 | 178.2° | 180.0° |
| N4 | C24 | C29 | H27 | 1.8° | 0.1° |
| N4 | C24 | C25 | H24 | 2.5° | 0.0° |
| C24 | C25 | C26 | H24 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 2.8° | 0.0° |
| C25 | C24 | C29 | C28 | 3.0° | 0.3° |
| C25 | C24 | N4 | H23 | 139.1° | 33.8° |
| C25 | C24 | C29 | H27 | 177.0° | 179.8° |
| C24 | C25 | C26 | H25 | 177.2° | 179.8° |
| C25 | C26 | C27 | H25 | 180.0° | 179.8° |
| C25 | C26 | C27 | F | 179.9° | 180.0° |
| C25 | C26 | C27 | C28 | 4.1° | 0.2° |
| C26 | C25 | C24 | C29 | 2.4° | 0.3° |
| C26 | C27 | F | C28 | 176.2° | 179.8° |
| C26 | C27 | C28 | C29 | 4.7° | 0.2° |
| C26 | C27 | C28 | H26 | 175.3° | 179.8° |
| C27 | C26 | C25 | H24 | 177.2° | 179.9° |
| F | C27 | C28 | C29 | 179.2° | 180.0° |
| F | C27 | C28 | H26 | 0.8° | 0.0° |
| F | C27 | C26 | H25 | 0.1° | 0.2° |
| C27 | C28 | C29 | H26 | 180.0° | 180.0° |
| C27 | C28 | C29 | C24 | 4.1° | 0.0° |
| C27 | C28 | C29 | H27 | 175.9° | 180.0° |
| C28 | C27 | C26 | H25 | 175.9° | 180.0° |
| C28 | C29 | C24 | H27 | 180.0° | 179.9° |
| C29 | C24 | N4 | H23 | 45.8° | 145.9° |
| C24 | C29 | C28 | H26 | 175.9° | 180.0° |
| C29 | C24 | C25 | H24 | 177.6° | 179.7° |
| C18 | C30 | C31 | H28 | 180.0° | 180.0° |
| C18 | C30 | C31 | C15 | 8.8° | 0.0° |
| C18 | C30 | C31 | F1 | 176.5° | 180.0° |
| C30 | C18 | N3 | H18 | 171.4° | 34.1° |
| C30 | C18 | C17 | H17 | 176.8° | 180.0° |
| C30 | C31 | C15 | F1 | 174.8° | 180.0° |
| C31 | C15 | C16 | H16 | 179.3° | 179.9° |
| C15 | C31 | C30 | H28 | 171.2° | 179.9° |
| F1 | C31 | C30 | H28 | 3.5° | 0.1° |
| C14 | C32 | C11 | S | 170.0° | 179.7° |
| C14 | C32 | S | C9 | 171.5° | 180.0° |
| C32 | C14 | C13 | H15 | 173.4° | 179.9° |
| C11 | C32 | S | C9 | 2.6° | 0.3° |
| C32 | C11 | C10 | H13 | 179.2° | 180.0° |
| S | C9 | C10 | H13 | 178.9° | 179.8° |
| H3 | C1 | C2 | H5 | 160.0° | 55.0° |
| H3 | C1 | C2 | H6 | 40.4° | 65.0° |
| H4 | C1 | C2 | H5 | 80.4° | 65.0° |
| H4 | C1 | C2 | H6 | 159.9° | 175.0° |
| H5 | C2 | N | H29 | 134.3° | 176.0° |
| H6 | C2 | N | H29 | 106.0° | 64.0° |
| H8 | C3 | N | H29 | 98.3° | 64.0° |
| H9 | C3 | N | H29 | 21.1° | 176.1° |
| H14 | C12 | C13 | H15 | 5.2° | 0.1° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
| H19 | C21 | C22 | H21 | 0.0° | 145.0° |
| H19 | C21 | C22 | H22 | 140.5° | 0.0° |
| H20 | C21 | C22 | H21 | 140.5° | 0.0° |
| H20 | C21 | C22 | H22 | 0.0° | 145.0° |
| H27 | C29 | C28 | H26 | 4.1° | 0.0° |
| H25 | C26 | C25 | H24 | 2.8° | 0.3° |
| H11 | C6 | C5 | H10 | 2.0° | 0.1° |
| H | C | H1 | H2 | 120.0° | 120.0° |
