JR3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.37Å | 1.37Å | |
| C13 | C14 | sing | 1.50Å | 1.50Å | |
| C13 | C22 | sing | 1.52Å | 1.52Å | |
| C13 | C17 | sing | 1.51Å | 1.51Å | |
| C13 | IR1 | sing | 2.11Å | 2.11Å | |
| C14 | C21 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.50Å | 1.50Å | |
| C14 | IR1 | sing | 2.13Å | 2.13Å | |
| C15 | C20 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | IR1 | sing | 2.12Å | 2.12Å | |
| C16 | C19 | sing | 1.50Å | 1.50Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | IR1 | sing | 2.10Å | 2.10Å | |
| C17 | C18 | sing | 1.52Å | 1.52Å | |
| C17 | IR1 | sing | 2.09Å | 2.09Å | |
| IR1 | N1 | sing | 1.96Å | 1.96Å | |
| IR1 | N2 | sing | 2.08Å | 2.08Å | |
| N1 | C1 | doub | 1.28Å | 1.28Å | Aromatic |
| N1 | C5 | sing | 1.44Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.50Å | 1.50Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.47Å | |
| O5 | C3 | sing | 1.34Å | 1.34Å | |
| C3 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| S1 | C10 | sing | 1.67Å | 1.67Å | |
| S1 | O2 | doub | 1.47Å | 1.47Å | |
| S1 | N3 | sing | 1.65Å | 1.65Å | |
| N4 | C24 | sing | 1.43Å | 1.43Å | |
| N4 | C7 | sing | 1.40Å | 1.40Å | |
| C10 | C11 | doub | 1.48Å | 1.48Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.47Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.35Å | 1.35Å | Aromatic |
| C23 | C24 | sing | 1.37Å | 1.37Å | |
| C23 | N2 | sing | 1.44Å | 1.44Å | |
| C24 | O4 | doub | 1.34Å | 1.34Å | |
| N2 | C6 | sing | 1.44Å | 1.44Å | |
| C6 | O3 | doub | 1.22Å | 1.22Å | |
| IR1 | CL1 | sing | 2.45Å | 2.45Å | |
| C21 | H1 | sing | 1.10Å | 1.10Å | |
| C21 | H2 | sing | 1.10Å | 1.10Å | |
| C21 | H3 | sing | 1.10Å | 1.10Å | |
| C20 | H4 | sing | 1.10Å | 1.10Å | |
| C20 | H5 | sing | 1.10Å | 1.10Å | |
| C20 | H6 | sing | 1.10Å | 1.10Å | |
| C19 | H7 | sing | 1.10Å | 1.10Å | |
| C19 | H8 | sing | 1.10Å | 1.10Å | |
| C19 | H9 | sing | 1.10Å | 1.10Å | |
| C22 | H10 | sing | 1.10Å | 1.10Å | |
| C22 | H11 | sing | 1.10Å | 1.10Å | |
| C22 | H12 | sing | 1.10Å | 1.10Å | |
| C18 | H13 | sing | 1.10Å | 1.10Å | |
| C18 | H14 | sing | 1.10Å | 1.10Å | |
| C18 | H15 | sing | 1.10Å | 1.10Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| O5 | H18 | sing | 0.95Å | 0.95Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| N4 | H20 | sing | 1.00Å | 1.00Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å | |
| C8 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H25 | sing | 1.10Å | 1.10Å | |
| C23 | H26 | sing | 1.10Å | 1.10Å | |
| N3 | H27 | sing | 1.00Å | 1.00Å | |
| N3 | H28 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | C10 | 103.2° | 103.2° |
| O1 | S1 | O2 | 116.6° | 116.6° |
| O1 | S1 | N3 | 110.2° | 110.2° |
| C14 | C13 | C22 | 125.1° | 125.1° |
| C14 | C13 | C17 | 108.1° | 108.1° |
| C14 | C13 | IR1 | 70.1° | 70.1° |
| C13 | C14 | C21 | 125.7° | 125.7° |
| C13 | C14 | C15 | 108.7° | 108.7° |
| C13 | C14 | IR1 | 68.6° | 68.6° |
| C22 | C13 | C17 | 126.7° | 126.7° |
| C22 | C13 | IR1 | 127.6° | 127.6° |
| C13 | C22 | H10 | 109.5° | 109.5° |
| C13 | C22 | H11 | 109.5° | 109.5° |
| C13 | C22 | H12 | 109.4° | 109.5° |
| C17 | C13 | IR1 | 68.3° | 68.3° |
| C13 | C17 | C16 | 107.2° | 107.2° |
| C13 | C17 | C18 | 124.4° | 124.4° |
| C13 | C17 | IR1 | 69.4° | 69.4° |
| C13 | IR1 | C14 | 41.4° | 41.4° |
| C13 | IR1 | C15 | 70.3° | 70.3° |
| C13 | IR1 | C16 | 70.6° | 70.6° |
| C13 | IR1 | C17 | 42.2° | 42.2° |
| C13 | IR1 | N1 | 177.9° | 177.9° |
| C13 | IR1 | N2 | 98.0° | 98.0° |
| C13 | IR1 | CL1 | 90.4° | 90.4° |
| C21 | C14 | C15 | 125.6° | 125.6° |
| C21 | C14 | IR1 | 128.0° | 128.0° |
| C14 | C21 | H1 | 109.5° | 109.5° |
| C14 | C21 | H2 | 109.5° | 109.5° |
| C14 | C21 | H3 | 109.4° | 109.4° |
| C15 | C14 | IR1 | 69.1° | 69.1° |
| C14 | C15 | C20 | 126.5° | 126.5° |
| C14 | C15 | C16 | 107.3° | 107.3° |
| C14 | C15 | IR1 | 69.5° | 69.5° |
| C14 | IR1 | C15 | 41.4° | 41.4° |
| C14 | IR1 | C16 | 70.0° | 70.0° |
| C14 | IR1 | C17 | 70.5° | 70.5° |
| C14 | IR1 | N1 | 140.3° | 140.3° |
| C14 | IR1 | N2 | 129.8° | 129.8° |
| C14 | IR1 | CL1 | 82.7° | 82.7° |
| C20 | C15 | C16 | 126.2° | 126.2° |
| C20 | C15 | IR1 | 128.5° | 128.5° |
| C15 | C20 | H4 | 109.5° | 109.5° |
| C15 | C20 | H5 | 109.5° | 109.4° |
| C15 | C20 | H6 | 109.5° | 109.5° |
| C16 | C15 | IR1 | 68.1° | 68.1° |
| C15 | C16 | C19 | 123.8° | 123.8° |
| C15 | C16 | C17 | 108.6° | 108.6° |
| C15 | C16 | IR1 | 70.0° | 70.0° |
| C15 | IR1 | C16 | 41.9° | 41.9° |
| C15 | IR1 | C17 | 71.0° | 71.0° |
| C15 | IR1 | N1 | 111.8° | 111.8° |
| C15 | IR1 | N2 | 168.2° | 168.2° |
| C15 | IR1 | CL1 | 113.9° | 113.9° |
| C19 | C16 | C17 | 127.6° | 127.6° |
| C19 | C16 | IR1 | 127.0° | 127.0° |
| C16 | C19 | H7 | 109.5° | 109.5° |
| C16 | C19 | H8 | 109.5° | 109.5° |
| C16 | C19 | H9 | 109.5° | 109.5° |
| C17 | C16 | IR1 | 68.8° | 68.8° |
| C16 | C17 | C18 | 128.3° | 128.3° |
| C16 | C17 | IR1 | 69.1° | 69.1° |
| C16 | IR1 | C17 | 42.1° | 42.1° |
| C16 | IR1 | N1 | 110.9° | 110.9° |
| C16 | IR1 | N2 | 133.7° | 133.7° |
| C16 | IR1 | CL1 | 152.7° | 152.7° |
| C18 | C17 | IR1 | 127.3° | 127.3° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| C17 | C18 | H15 | 109.4° | 109.4° |
| C17 | IR1 | N1 | 137.9° | 137.9° |
| C17 | IR1 | N2 | 99.3° | 99.3° |
| C17 | IR1 | CL1 | 129.9° | 129.9° |
| N1 | IR1 | N2 | 79.9° | 79.9° |
| IR1 | N1 | C1 | 125.4° | 125.4° |
| IR1 | N1 | C5 | 120.4° | 120.4° |
| N1 | IR1 | CL1 | 88.8° | 88.8° |
| IR1 | N2 | C23 | 134.4° | 134.4° |
| IR1 | N2 | C6 | 113.2° | 113.2° |
| N2 | IR1 | CL1 | 66.6° | 66.6° |
| C1 | N1 | C5 | 114.1° | 114.1° |
| N1 | C1 | C2 | 124.5° | 124.5° |
| N1 | C1 | H16 | 117.7° | 117.7° |
| N1 | C5 | C4 | 122.1° | 122.1° |
| N1 | C5 | C6 | 110.5° | 110.5° |
| C1 | C2 | C3 | 124.2° | 124.2° |
| C2 | C1 | H16 | 117.7° | 117.7° |
| C1 | C2 | H17 | 117.9° | 117.9° |
| C2 | C3 | O5 | 121.2° | 121.2° |
| C2 | C3 | C4 | 119.0° | 119.0° |
| C3 | C2 | H17 | 117.9° | 117.9° |
| C4 | C5 | C6 | 127.4° | 127.4° |
| C5 | C4 | C3 | 116.0° | 116.0° |
| C5 | C4 | H19 | 122.0° | 122.0° |
| C5 | C6 | N2 | 115.9° | 115.9° |
| C5 | C6 | O3 | 115.1° | 115.1° |
| O5 | C3 | C4 | 119.7° | 119.7° |
| C3 | O5 | H18 | 109.5° | 109.5° |
| C3 | C4 | H19 | 122.0° | 122.0° |
| C10 | S1 | O2 | 104.7° | 104.7° |
| C10 | S1 | N3 | 110.2° | 110.2° |
| S1 | C10 | C11 | 125.0° | 125.0° |
| S1 | C10 | C9 | 116.5° | 116.5° |
| O2 | S1 | N3 | 111.3° | 111.3° |
| S1 | N3 | H27 | 109.5° | 109.5° |
| S1 | N3 | H28 | 109.4° | 109.5° |
| C24 | N4 | C7 | 122.3° | 122.3° |
| N4 | C24 | C23 | 117.8° | 117.8° |
| N4 | C24 | O4 | 117.6° | 117.6° |
| C24 | N4 | H20 | 118.9° | 118.9° |
| N4 | C7 | C12 | 125.1° | 125.1° |
| N4 | C7 | C8 | 114.5° | 114.5° |
| C7 | N4 | H20 | 118.8° | 118.8° |
| C11 | C10 | C9 | 118.4° | 118.4° |
| C10 | C11 | C12 | 118.1° | 118.1° |
| C10 | C11 | H21 | 120.9° | 120.9° |
| C10 | C9 | C8 | 116.4° | 116.4° |
| C10 | C9 | H23 | 121.8° | 121.8° |
| C11 | C12 | C7 | 121.4° | 121.4° |
| C12 | C11 | H21 | 121.0° | 121.0° |
| C11 | C12 | H22 | 119.3° | 119.3° |
| C12 | C7 | C8 | 120.3° | 120.3° |
| C7 | C12 | H22 | 119.3° | 119.3° |
| C9 | C8 | C7 | 125.3° | 125.3° |
| C8 | C9 | H23 | 121.8° | 121.8° |
| C9 | C8 | H24 | 117.4° | 117.4° |
| C7 | C8 | H24 | 117.3° | 117.3° |
| C24 | C23 | N2 | 124.9° | 124.9° |
| C23 | C24 | O4 | 117.9° | 117.9° |
| C24 | C23 | H25 | 105.5° | 105.5° |
| C24 | C23 | H26 | 105.5° | 105.5° |
| C23 | N2 | C6 | 111.3° | 111.3° |
| N2 | C23 | H25 | 105.5° | 105.5° |
| N2 | C23 | H26 | 105.5° | 105.5° |
| N2 | C6 | O3 | 129.0° | 129.0° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H1 | C21 | H3 | 109.5° | 109.5° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H6 | 109.5° | 109.5° |
| H5 | C20 | H6 | 109.4° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H7 | C19 | H9 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H10 | C22 | H12 | 109.5° | 109.4° |
| H11 | C22 | H12 | 109.5° | 109.4° |
| H13 | C18 | H14 | 109.4° | 109.4° |
| H13 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H25 | C23 | H26 | 109.5° | 109.5° |
| H27 | N3 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | C10 | O2 | 122.5° | 122.5° |
| O1 | S1 | C10 | N3 | 117.7° | 117.7° |
| O1 | S1 | O2 | N3 | 127.6° | 127.6° |
| O1 | S1 | C10 | C11 | 112.4° | 112.4° |
| O1 | S1 | C10 | C9 | 64.1° | 64.1° |
| O1 | S1 | N3 | H27 | 180.0° | 180.0° |
| O1 | S1 | N3 | H28 | 60.0° | 60.0° |
| C14 | C13 | C22 | C17 | 179.4° | 179.4° |
| C14 | C13 | C22 | IR1 | 90.9° | 90.9° |
| C14 | C13 | C17 | IR1 | 58.9° | 58.9° |
| C13 | C14 | C21 | C15 | 179.7° | 179.7° |
| C13 | C14 | C21 | IR1 | 89.4° | 89.4° |
| C13 | C14 | C15 | IR1 | 57.2° | 57.2° |
| C13 | C14 | C15 | C20 | 179.4° | 179.4° |
| C13 | C14 | C15 | C16 | 0.6° | 0.6° |
| C14 | C13 | C17 | C16 | 0.1° | 0.1° |
| C13 | C14 | IR1 | C16 | 83.0° | 83.0° |
| C14 | C13 | C17 | C18 | 179.2° | 179.2° |
| C14 | C13 | IR1 | N1 | 144.8° | 144.8° |
| C14 | C13 | IR1 | N2 | 144.9° | 144.9° |
| C14 | C13 | IR1 | CL1 | 78.5° | 78.5° |
| C13 | C14 | C21 | H1 | 180.0° | 180.0° |
| C13 | C14 | C21 | H2 | 60.0° | 60.0° |
| C13 | C14 | C21 | H3 | 60.0° | 60.0° |
| C14 | C13 | C22 | H10 | 180.0° | 180.0° |
| C14 | C13 | C22 | H11 | 60.0° | 60.0° |
| C14 | C13 | C22 | H12 | 60.0° | 60.0° |
| C22 | C13 | C17 | IR1 | 121.6° | 121.6° |
| C22 | C13 | C14 | C21 | 0.4° | 0.4° |
| C22 | C13 | C14 | C15 | 179.9° | 179.9° |
| C22 | C13 | IR1 | C15 | 156.4° | 156.4° |
| C22 | C13 | C17 | C16 | 179.5° | 179.5° |
| C22 | C13 | IR1 | C16 | 159.0° | 159.0° |
| C22 | C13 | C17 | C18 | 0.3° | 0.3° |
| C22 | C13 | IR1 | N1 | 25.3° | 25.3° |
| C22 | C13 | IR1 | N2 | 25.3° | 25.3° |
| C22 | C13 | IR1 | CL1 | 41.0° | 41.0° |
| C13 | C22 | H10 | H11 | 120.0° | 120.0° |
| C13 | C22 | H10 | H12 | 120.0° | 120.0° |
| C13 | C22 | H11 | H12 | 119.9° | 120.0° |
| C17 | C13 | C14 | C21 | 180.0° | 180.0° |
| C17 | C13 | C14 | C15 | 0.3° | 0.3° |
| C13 | C17 | C16 | C15 | 0.4° | 0.4° |
| C13 | C17 | IR1 | C15 | 81.3° | 81.3° |
| C13 | C17 | C16 | C19 | 179.7° | 179.7° |
| C13 | C17 | C16 | C18 | 179.1° | 179.1° |
| C13 | C17 | C16 | IR1 | 59.2° | 59.2° |
| C13 | C17 | C18 | IR1 | 89.3° | 89.3° |
| C17 | C13 | IR1 | N1 | 95.1° | 95.1° |
| C17 | C13 | IR1 | N2 | 95.1° | 95.1° |
| C17 | C13 | IR1 | CL1 | 161.5° | 161.5° |
| C17 | C13 | C22 | H10 | 0.6° | 0.6° |
| C17 | C13 | C22 | H11 | 120.6° | 120.6° |
| C17 | C13 | C22 | H12 | 119.4° | 119.4° |
| C13 | C17 | C18 | H13 | 180.0° | 180.0° |
| C13 | C17 | C18 | H14 | 60.0° | 60.0° |
| C13 | C17 | C18 | H15 | 60.0° | 60.0° |
| C13 | IR1 | C15 | C20 | 157.9° | 157.9° |
| C13 | IR1 | C16 | C15 | 81.8° | 81.8° |
| C13 | IR1 | C15 | N1 | 179.9° | 179.9° |
| C13 | IR1 | C15 | N2 | 8.6° | 8.6° |
| C13 | IR1 | C15 | CL1 | 81.3° | 81.3° |
| C13 | IR1 | C16 | C19 | 160.3° | 160.3° |
| C13 | IR1 | C16 | N1 | 178.3° | 178.3° |
| C13 | IR1 | C16 | N2 | 82.4° | 82.4° |
| C13 | IR1 | C16 | CL1 | 48.2° | 48.2° |
| C13 | IR1 | N1 | N2 | 0.1° | 0.1° |
| C13 | IR1 | N1 | CL1 | 66.4° | 66.4° |
| C13 | IR1 | N2 | CL1 | 86.9° | 86.9° |
| C13 | IR1 | N1 | C1 | 178.7° | 178.7° |
| C13 | IR1 | N1 | C5 | 2.3° | 2.3° |
| C13 | IR1 | N2 | C23 | 16.1° | 16.1° |
| C13 | IR1 | N2 | C6 | 177.4° | 177.4° |
| IR1 | C13 | C22 | H10 | 89.1° | 89.1° |
| IR1 | C13 | C22 | H11 | 30.9° | 30.9° |
| IR1 | C13 | C22 | H12 | 150.9° | 150.9° |
| C21 | C14 | C15 | IR1 | 122.5° | 122.5° |
| C21 | C14 | C15 | C20 | 0.9° | 0.9° |
| C21 | C14 | C15 | C16 | 179.7° | 179.7° |
| C21 | C14 | IR1 | C16 | 157.8° | 157.8° |
| C21 | C14 | IR1 | C17 | 157.3° | 157.3° |
| C21 | C14 | IR1 | N1 | 58.8° | 58.8° |
| C21 | C14 | IR1 | N2 | 71.4° | 71.4° |
| C21 | C14 | IR1 | CL1 | 20.3° | 20.3° |
| C14 | C21 | H1 | H2 | 120.0° | 120.0° |
| C14 | C21 | H1 | H3 | 120.0° | 120.0° |
| C14 | C21 | H2 | H3 | 120.0° | 120.0° |
| C14 | C15 | C20 | C16 | 178.6° | 178.6° |
| C14 | C15 | C20 | IR1 | 91.9° | 91.9° |
| C14 | C15 | C16 | IR1 | 58.7° | 58.7° |
| C14 | C15 | C16 | C19 | 179.5° | 179.5° |
| C14 | C15 | C16 | C17 | 0.7° | 0.7° |
| C14 | C15 | IR1 | C17 | 81.8° | 81.8° |
| C15 | C14 | IR1 | N1 | 60.7° | 60.7° |
| C15 | C14 | IR1 | N2 | 169.0° | 169.0° |
| C15 | C14 | IR1 | CL1 | 139.9° | 139.9° |
| C15 | C14 | C21 | H1 | 0.3° | 0.3° |
| C15 | C14 | C21 | H2 | 120.3° | 120.3° |
| C15 | C14 | C21 | H3 | 119.7° | 119.7° |
| C14 | C15 | C20 | H4 | 180.0° | 180.0° |
| C14 | C15 | C20 | H5 | 60.0° | 60.0° |
| C14 | C15 | C20 | H6 | 60.0° | 60.0° |
| C14 | IR1 | C16 | C19 | 155.6° | 155.6° |
| C14 | IR1 | C17 | C16 | 81.4° | 81.4° |
| C14 | IR1 | C16 | N1 | 137.6° | 137.6° |
| C14 | IR1 | C16 | N2 | 126.5° | 126.5° |
| C14 | IR1 | C16 | CL1 | 4.1° | 4.1° |
| C14 | IR1 | C17 | C18 | 155.6° | 155.6° |
| C14 | IR1 | C17 | N1 | 145.8° | 145.8° |
| C14 | IR1 | C17 | N2 | 129.0° | 129.0° |
| C14 | IR1 | C17 | CL1 | 61.9° | 61.9° |
| C14 | IR1 | N1 | N2 | 143.4° | 143.4° |
| C14 | IR1 | N1 | CL1 | 77.0° | 77.0° |
| C14 | IR1 | N2 | CL1 | 57.2° | 57.2° |
| C14 | IR1 | N1 | C1 | 37.9° | 37.9° |
| C14 | IR1 | N1 | C5 | 141.1° | 141.1° |
| C14 | IR1 | N2 | C23 | 45.8° | 45.8° |
| C14 | IR1 | N2 | C6 | 147.7° | 147.7° |
| IR1 | C14 | C21 | H1 | 90.5° | 90.5° |
| IR1 | C14 | C21 | H2 | 149.4° | 149.4° |
| IR1 | C14 | C21 | H3 | 29.5° | 29.5° |
| C20 | C15 | C16 | IR1 | 122.5° | 122.5° |
| C20 | C15 | C16 | C19 | 0.7° | 0.7° |
| C20 | C15 | C16 | C17 | 179.5° | 179.5° |
| C20 | C15 | IR1 | C17 | 157.3° | 157.3° |
| C20 | C15 | IR1 | N1 | 22.2° | 22.2° |
| C20 | C15 | IR1 | N2 | 166.5° | 166.5° |
| C20 | C15 | IR1 | CL1 | 76.6° | 76.6° |
| C15 | C20 | H4 | H5 | 120.0° | 120.0° |
| C15 | C20 | H4 | H6 | 120.0° | 120.0° |
| C15 | C20 | H5 | H6 | 119.9° | 120.0° |
| C15 | C16 | C19 | C17 | 179.8° | 179.8° |
| C15 | C16 | C19 | IR1 | 89.4° | 89.4° |
| C15 | C16 | C17 | IR1 | 58.8° | 58.8° |
| C15 | C16 | C17 | C18 | 179.6° | 179.6° |
| C16 | C15 | IR1 | N1 | 97.4° | 97.4° |
| C16 | C15 | IR1 | N2 | 73.9° | 73.9° |
| C16 | C15 | IR1 | CL1 | 163.9° | 163.9° |
| C16 | C15 | C20 | H4 | 1.4° | 1.4° |
| C16 | C15 | C20 | H5 | 118.6° | 118.6° |
| C16 | C15 | C20 | H6 | 121.4° | 121.4° |
| C15 | C16 | C19 | H7 | 180.0° | 180.0° |
| C15 | C16 | C19 | H8 | 60.0° | 60.0° |
| C15 | C16 | C19 | H9 | 60.0° | 60.0° |
| C15 | IR1 | C17 | C18 | 160.4° | 160.4° |
| C15 | IR1 | C17 | N1 | 101.9° | 101.9° |
| C15 | IR1 | C17 | N2 | 173.0° | 173.0° |
| C15 | IR1 | C17 | CL1 | 105.8° | 105.8° |
| C15 | IR1 | N1 | N2 | 178.2° | 178.2° |
| C15 | IR1 | N1 | CL1 | 115.4° | 115.4° |
| C15 | IR1 | N2 | CL1 | 95.1° | 95.1° |
| C15 | IR1 | N1 | C1 | 0.5° | 0.5° |
| C15 | IR1 | N1 | C5 | 179.4° | 179.4° |
| C15 | IR1 | N2 | C23 | 7.9° | 7.9° |
| C15 | IR1 | N2 | C6 | 174.4° | 174.4° |
| IR1 | C15 | C20 | H4 | 88.1° | 88.1° |
| IR1 | C15 | C20 | H5 | 151.8° | 151.9° |
| IR1 | C15 | C20 | H6 | 31.9° | 31.9° |
| C19 | C16 | C17 | IR1 | 121.1° | 121.1° |
| C19 | C16 | C17 | C18 | 0.6° | 0.6° |
| C19 | C16 | IR1 | N1 | 18.0° | 18.0° |
| C19 | C16 | IR1 | N2 | 77.9° | 77.9° |
| C19 | C16 | IR1 | CL1 | 151.4° | 151.4° |
| C16 | C19 | H7 | H8 | 120.0° | 120.0° |
| C16 | C19 | H7 | H9 | 120.0° | 120.0° |
| C16 | C19 | H8 | H9 | 120.0° | 120.0° |
| C16 | C17 | C18 | IR1 | 91.8° | 91.8° |
| C17 | C16 | IR1 | N1 | 139.7° | 139.7° |
| C17 | C16 | IR1 | N2 | 43.8° | 43.8° |
| C17 | C16 | IR1 | CL1 | 86.8° | 86.8° |
| C17 | C16 | C19 | H7 | 0.2° | 0.2° |
| C17 | C16 | C19 | H8 | 120.2° | 120.2° |
| C17 | C16 | C19 | H9 | 119.8° | 119.8° |
| C16 | C17 | C18 | H13 | 1.0° | 1.0° |
| C16 | C17 | C18 | H14 | 121.0° | 121.0° |
| C16 | C17 | C18 | H15 | 119.0° | 119.0° |
| C16 | IR1 | N1 | N2 | 133.1° | 133.1° |
| C16 | IR1 | N1 | CL1 | 160.5° | 160.5° |
| C16 | IR1 | N2 | CL1 | 157.7° | 157.7° |
| C16 | IR1 | N1 | C1 | 45.6° | 45.6° |
| C16 | IR1 | N1 | C5 | 135.4° | 135.4° |
| C16 | IR1 | N2 | C23 | 54.7° | 54.7° |
| C16 | IR1 | N2 | C6 | 111.9° | 111.9° |
| IR1 | C16 | C19 | H7 | 90.6° | 90.6° |
| IR1 | C16 | C19 | H8 | 149.4° | 149.4° |
| IR1 | C16 | C19 | H9 | 29.4° | 29.4° |
| C18 | C17 | IR1 | N1 | 58.6° | 58.6° |
| C18 | C17 | IR1 | N2 | 26.6° | 26.6° |
| C18 | C17 | IR1 | CL1 | 93.8° | 93.8° |
| C17 | C18 | H13 | H14 | 120.0° | 120.0° |
| C17 | C18 | H13 | H15 | 120.0° | 120.0° |
| C17 | C18 | H14 | H15 | 120.0° | 120.0° |
| C17 | IR1 | N1 | N2 | 92.7° | 92.7° |
| C17 | IR1 | N1 | CL1 | 159.2° | 159.2° |
| C17 | IR1 | N2 | CL1 | 129.6° | 129.6° |
| C17 | IR1 | N1 | C1 | 85.9° | 85.9° |
| C17 | IR1 | N1 | C5 | 95.1° | 95.1° |
| C17 | IR1 | N2 | C23 | 26.6° | 26.6° |
| C17 | IR1 | N2 | C6 | 139.9° | 139.9° |
| IR1 | C17 | C18 | H13 | 90.8° | 90.8° |
| IR1 | C17 | C18 | H14 | 29.2° | 29.2° |
| IR1 | C17 | C18 | H15 | 149.2° | 149.2° |
| N1 | IR1 | N2 | CL1 | 93.1° | 93.1° |
| IR1 | N1 | C1 | C5 | 179.0° | 179.0° |
| IR1 | N1 | C1 | C2 | 178.9° | 178.9° |
| IR1 | N1 | C5 | C4 | 179.9° | 179.9° |
| IR1 | N1 | C5 | C6 | 1.6° | 1.6° |
| N1 | IR1 | N2 | C23 | 163.9° | 163.9° |
| N1 | IR1 | N2 | C6 | 2.6° | 2.6° |
| IR1 | N1 | C1 | H16 | 1.1° | 1.1° |
| N2 | IR1 | N1 | C1 | 178.7° | 178.7° |
| N2 | IR1 | N1 | C5 | 2.4° | 2.4° |
| IR1 | N2 | C6 | C5 | 2.7° | 2.7° |
| IR1 | N2 | C23 | C24 | 111.7° | 111.7° |
| IR1 | N2 | C23 | C6 | 166.7° | 166.7° |
| IR1 | N2 | C6 | O3 | 177.8° | 177.8° |
| IR1 | N2 | C23 | H25 | 10.3° | 10.4° |
| IR1 | N2 | C23 | H26 | 126.2° | 126.2° |
| N1 | C1 | C2 | H16 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 0.9° | 0.9° |
| C1 | N1 | C5 | C4 | 1.1° | 1.1° |
| C1 | N1 | C5 | C6 | 179.4° | 179.4° |
| C1 | N1 | IR1 | CL1 | 114.9° | 114.9° |
| N1 | C1 | C2 | H17 | 179.1° | 179.1° |
| C5 | N1 | C1 | C2 | 0.1° | 0.1° |
| N1 | C5 | C4 | C6 | 178.0° | 178.0° |
| N1 | C5 | C4 | C3 | 1.6° | 1.6° |
| N1 | C5 | C6 | N2 | 0.9° | 0.9° |
| N1 | C5 | C6 | O3 | 179.5° | 179.5° |
| C5 | N1 | IR1 | CL1 | 64.0° | 64.0° |
| C5 | N1 | C1 | H16 | 179.9° | 179.9° |
| N1 | C5 | C4 | H19 | 178.4° | 178.4° |
| C1 | C2 | C3 | H17 | 180.0° | 180.0° |
| C1 | C2 | C3 | O5 | 179.4° | 179.4° |
| C1 | C2 | C3 | C4 | 0.3° | 0.3° |
| C2 | C3 | C4 | C5 | 0.9° | 0.9° |
| C2 | C3 | O5 | C4 | 179.2° | 179.2° |
| C3 | C2 | C1 | H16 | 179.2° | 179.2° |
| C2 | C3 | O5 | H18 | 180.0° | 180.0° |
| C2 | C3 | C4 | H19 | 179.2° | 179.2° |
| C5 | C4 | C3 | O5 | 178.3° | 178.3° |
| C5 | C4 | C3 | H19 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 177.3° | 177.3° |
| C4 | C5 | C6 | O3 | 2.3° | 2.3° |
| C6 | C5 | C4 | C3 | 179.6° | 179.6° |
| C5 | C6 | N2 | C23 | 167.1° | 167.1° |
| C5 | C6 | N2 | O3 | 179.6° | 179.6° |
| C6 | C5 | C4 | H19 | 0.4° | 0.4° |
| O5 | C3 | C2 | H17 | 0.5° | 0.5° |
| O5 | C3 | C4 | H19 | 1.7° | 1.7° |
| C4 | C3 | C2 | H17 | 179.7° | 179.7° |
| C4 | C3 | O5 | H18 | 0.8° | 0.8° |
| C10 | S1 | O2 | N3 | 119.1° | 119.1° |
| S1 | C10 | C11 | C9 | 176.5° | 176.5° |
| S1 | C10 | C11 | C12 | 178.5° | 178.5° |
| S1 | C10 | C9 | C8 | 178.8° | 178.8° |
| S1 | C10 | C11 | H21 | 1.5° | 1.5° |
| S1 | C10 | C9 | H23 | 1.2° | 1.2° |
| C10 | S1 | N3 | H27 | 66.7° | 66.7° |
| C10 | S1 | N3 | H28 | 53.3° | 53.3° |
| O2 | S1 | C10 | C11 | 10.1° | 10.1° |
| O2 | S1 | C10 | C9 | 173.4° | 173.4° |
| O2 | S1 | N3 | H27 | 49.0° | 49.0° |
| O2 | S1 | N3 | H28 | 169.0° | 169.0° |
| N3 | S1 | C10 | C11 | 129.9° | 129.9° |
| N3 | S1 | C10 | C9 | 53.6° | 53.6° |
| S1 | N3 | H27 | H28 | 120.0° | 120.1° |
| C24 | N4 | C7 | H20 | 180.0° | 180.0° |
| C24 | N4 | C7 | C12 | 29.0° | 29.0° |
| C24 | N4 | C7 | C8 | 155.1° | 155.1° |
| N4 | C24 | C23 | O4 | 150.8° | 150.8° |
| N4 | C24 | C23 | N2 | 143.3° | 143.3° |
| N4 | C24 | C23 | H25 | 21.2° | 21.2° |
| N4 | C24 | C23 | H26 | 94.6° | 94.6° |
| N4 | C7 | C12 | C11 | 177.9° | 177.9° |
| N4 | C7 | C12 | C8 | 175.7° | 175.7° |
| N4 | C7 | C8 | C9 | 178.4° | 178.4° |
| C7 | N4 | C24 | C23 | 162.0° | 162.0° |
| C7 | N4 | C24 | O4 | 11.1° | 11.1° |
| N4 | C7 | C12 | H22 | 2.1° | 2.1° |
| N4 | C7 | C8 | H24 | 1.6° | 1.6° |
| C10 | C11 | C12 | H21 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.1° | 0.1° |
| C11 | C10 | C9 | C8 | 2.0° | 2.0° |
| C10 | C11 | C12 | H22 | 179.9° | 179.9° |
| C11 | C10 | C9 | H23 | 177.9° | 177.9° |
| C9 | C10 | C11 | C12 | 2.0° | 2.0° |
| C10 | C9 | C8 | H23 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C10 | C11 | H21 | 178.0° | 178.0° |
| C10 | C9 | C8 | H24 | 180.0° | 180.0° |
| C11 | C12 | C7 | H22 | 180.0° | 180.0° |
| C11 | C12 | C7 | C8 | 2.2° | 2.2° |
| C12 | C7 | C8 | C9 | 2.2° | 2.2° |
| C12 | C7 | N4 | H20 | 151.0° | 151.0° |
| C7 | C12 | C11 | H21 | 179.9° | 179.9° |
| C12 | C7 | C8 | H24 | 177.8° | 177.8° |
| C9 | C8 | C7 | H24 | 180.0° | 180.0° |
| C8 | C7 | N4 | H20 | 24.9° | 24.9° |
| C8 | C7 | C12 | H22 | 177.8° | 177.8° |
| C7 | C8 | C9 | H23 | 180.0° | 180.0° |
| C24 | C23 | N2 | H25 | 122.1° | 122.1° |
| C24 | C23 | N2 | H26 | 122.1° | 122.1° |
| C24 | C23 | N2 | C6 | 55.0° | 55.0° |
| C23 | C24 | N4 | H20 | 18.0° | 18.0° |
| C24 | C23 | H25 | H26 | 113.1° | 113.1° |
| N2 | C23 | C24 | O4 | 65.9° | 65.9° |
| C23 | N2 | C6 | O3 | 12.5° | 12.5° |
| C23 | N2 | IR1 | CL1 | 103.0° | 103.0° |
| N2 | C23 | H25 | H26 | 113.1° | 113.1° |
| O4 | C24 | N4 | H20 | 168.9° | 168.9° |
| O4 | C24 | C23 | H25 | 172.0° | 172.0° |
| O4 | C24 | C23 | H26 | 56.2° | 56.2° |
| C6 | N2 | IR1 | CL1 | 90.5° | 90.5° |
| C6 | N2 | C23 | H25 | 177.1° | 177.1° |
| C6 | N2 | C23 | H26 | 67.1° | 67.1° |
| H1 | C21 | H2 | H3 | 120.0° | 120.0° |
| H4 | C20 | H5 | H6 | 120.0° | 120.0° |
| H7 | C19 | H8 | H9 | 120.0° | 120.0° |
| H10 | C22 | H11 | H12 | 120.0° | 119.9° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
| H16 | C1 | C2 | H17 | 0.9° | 0.9° |
| H21 | C11 | C12 | H22 | 0.1° | 0.1° |
| H23 | C9 | C8 | H24 | 0.0° | 0.0° |
