JR8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.52Å | 1.52Å | |
| C13 | C22 | sing | 1.53Å | 1.53Å | |
| C13 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | IR1 | sing | 2.09Å | 2.09Å | |
| C14 | C21 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | IR1 | sing | 2.11Å | 2.11Å | |
| C15 | C20 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.52Å | 1.52Å | |
| C15 | IR1 | sing | 2.11Å | 2.11Å | |
| C16 | C19 | sing | 1.52Å | 1.52Å | |
| C16 | C17 | sing | 1.52Å | 1.52Å | |
| C16 | IR1 | sing | 2.10Å | 2.10Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | IR1 | sing | 2.09Å | 2.09Å | |
| IR1 | N1 | sing | 1.97Å | 1.97Å | |
| IR1 | N2 | sing | 2.06Å | 2.06Å | |
| N1 | C1 | doub | 1.27Å | 1.27Å | Aromatic |
| N1 | C5 | sing | 1.46Å | 1.46Å | Aromatic |
| C1 | C2 | sing | 1.34Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.51Å | 1.51Å | Aromatic |
| C5 | C6 | sing | 1.50Å | 1.50Å | |
| O5 | C3 | sing | 1.33Å | 1.33Å | |
| C3 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| S1 | C10 | sing | 1.61Å | 1.61Å | |
| S1 | O2 | doub | 1.47Å | 1.47Å | |
| S1 | N3 | sing | 1.60Å | 1.60Å | |
| C25 | C24 | sing | 1.34Å | 1.34Å | |
| C25 | C7 | sing | 1.33Å | 1.33Å | |
| C10 | C11 | doub | 1.45Å | 1.45Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.48Å | Aromatic |
| C11 | C12 | sing | 1.34Å | 1.34Å | Aromatic |
| C12 | C7 | doub | 1.35Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.34Å | 1.34Å | Aromatic |
| C23 | C24 | sing | 1.34Å | 1.34Å | |
| C23 | N2 | sing | 1.43Å | 1.43Å | |
| N2 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | O3 | doub | 1.23Å | 1.23Å | |
| N2 | CL1 | sing | 2.36Å | 2.36Å | |
| 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 | |
| C25 | H20 | sing | 1.10Å | 1.10Å | |
| C25 | H21 | sing | 1.10Å | 1.10Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å | |
| C12 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.08Å | 1.08Å | |
| C8 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H26 | sing | 1.10Å | 1.10Å | |
| C23 | H27 | sing | 1.10Å | 1.10Å | |
| C24 | H28 | sing | 1.10Å | 1.10Å | |
| C24 | H29 | sing | 1.10Å | 1.10Å | |
| N3 | H30 | sing | 1.00Å | 1.00Å | |
| N3 | H31 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | C10 | 99.0° | 99.0° |
| O1 | S1 | O2 | 110.0° | 110.0° |
| O1 | S1 | N3 | 117.0° | 117.0° |
| C14 | C13 | C22 | 123.8° | 123.8° |
| C14 | C13 | C17 | 108.0° | 108.0° |
| C14 | C13 | IR1 | 69.3° | 69.3° |
| C13 | C14 | C21 | 127.1° | 127.1° |
| C13 | C14 | C15 | 108.0° | 108.0° |
| C13 | C14 | IR1 | 68.2° | 68.2° |
| C22 | C13 | C17 | 128.2° | 128.2° |
| C22 | C13 | IR1 | 127.3° | 127.3° |
| C13 | C22 | H10 | 109.5° | 109.5° |
| C13 | C22 | H11 | 109.4° | 109.4° |
| C13 | C22 | H12 | 109.5° | 109.5° |
| C17 | C13 | IR1 | 68.5° | 68.5° |
| C13 | C17 | C16 | 107.4° | 107.4° |
| C13 | C17 | C18 | 126.9° | 126.9° |
| C13 | C17 | IR1 | 68.5° | 68.5° |
| C13 | IR1 | C14 | 42.4° | 42.4° |
| C13 | IR1 | C15 | 71.5° | 71.5° |
| C13 | IR1 | C16 | 71.9° | 71.9° |
| C13 | IR1 | C17 | 43.0° | 43.0° |
| C13 | IR1 | N1 | 168.4° | 168.4° |
| C13 | IR1 | N2 | 98.1° | 98.1° |
| C21 | C14 | C15 | 124.9° | 124.9° |
| C21 | C14 | IR1 | 128.6° | 128.6° |
| C14 | C21 | H1 | 109.5° | 109.5° |
| C14 | C21 | H2 | 109.5° | 109.5° |
| C14 | C21 | H3 | 109.5° | 109.5° |
| C15 | C14 | IR1 | 69.1° | 69.1° |
| C14 | C15 | C20 | 125.2° | 125.2° |
| C14 | C15 | C16 | 108.4° | 108.4° |
| C14 | C15 | IR1 | 68.8° | 68.8° |
| C14 | IR1 | C15 | 42.1° | 42.1° |
| C14 | IR1 | C16 | 71.5° | 71.5° |
| C14 | IR1 | C17 | 72.1° | 72.1° |
| C14 | IR1 | N1 | 127.4° | 127.4° |
| C14 | IR1 | N2 | 127.6° | 127.6° |
| C20 | C15 | C16 | 126.4° | 126.4° |
| C20 | C15 | IR1 | 129.1° | 129.1° |
| C15 | C20 | H4 | 109.5° | 109.5° |
| C15 | C20 | H5 | 109.4° | 109.4° |
| C15 | C20 | H6 | 109.5° | 109.5° |
| C16 | C15 | IR1 | 68.6° | 68.6° |
| C15 | C16 | C19 | 125.5° | 125.5° |
| C15 | C16 | C17 | 108.2° | 108.2° |
| C15 | C16 | IR1 | 69.2° | 69.2° |
| C15 | IR1 | C16 | 42.2° | 42.2° |
| C15 | IR1 | C17 | 71.8° | 71.8° |
| C15 | IR1 | N1 | 104.2° | 104.2° |
| C15 | IR1 | N2 | 169.1° | 169.1° |
| C19 | C16 | C17 | 126.3° | 126.3° |
| C19 | C16 | IR1 | 128.3° | 128.3° |
| C16 | C19 | H7 | 109.5° | 109.5° |
| C16 | C19 | H8 | 109.4° | 109.5° |
| C16 | C19 | H9 | 109.4° | 109.4° |
| C17 | C16 | IR1 | 68.3° | 68.3° |
| C16 | C17 | C18 | 125.7° | 125.7° |
| C16 | C17 | IR1 | 69.1° | 69.1° |
| C16 | IR1 | C17 | 42.6° | 42.6° |
| C16 | IR1 | N1 | 112.5° | 112.5° |
| C16 | IR1 | N2 | 138.7° | 138.7° |
| C18 | C17 | IR1 | 127.4° | 127.4° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C17 | C18 | H14 | 109.4° | 109.4° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| C17 | IR1 | N1 | 146.9° | 146.9° |
| C17 | IR1 | N2 | 103.1° | 103.1° |
| N1 | IR1 | N2 | 85.4° | 85.4° |
| IR1 | N1 | C1 | 128.0° | 128.0° |
| IR1 | N1 | C5 | 113.3° | 113.3° |
| IR1 | N2 | C23 | 135.5° | 135.5° |
| IR1 | N2 | C6 | 110.8° | 110.8° |
| IR1 | N2 | CL1 | 66.6° | 66.6° |
| C1 | N1 | C5 | 118.7° | 118.7° |
| N1 | C1 | C2 | 123.5° | 123.5° |
| N1 | C1 | H16 | 118.2° | 118.2° |
| N1 | C5 | C4 | 116.7° | 116.7° |
| N1 | C5 | C6 | 114.7° | 114.7° |
| C1 | C2 | C3 | 123.1° | 123.1° |
| C2 | C1 | H16 | 118.3° | 118.2° |
| C1 | C2 | H17 | 118.4° | 118.4° |
| C2 | C3 | O5 | 119.3° | 119.3° |
| C2 | C3 | C4 | 120.4° | 120.4° |
| C3 | C2 | H17 | 118.5° | 118.5° |
| C4 | C5 | C6 | 128.6° | 128.6° |
| C5 | C4 | C3 | 117.6° | 117.6° |
| C5 | C4 | H19 | 121.3° | 121.3° |
| C5 | C6 | N2 | 115.9° | 115.9° |
| C5 | C6 | O3 | 120.2° | 120.2° |
| O5 | C3 | C4 | 120.4° | 120.4° |
| C3 | O5 | H18 | 109.5° | 109.5° |
| C3 | C4 | H19 | 121.2° | 121.2° |
| C10 | S1 | O2 | 102.7° | 102.7° |
| C10 | S1 | N3 | 111.8° | 111.8° |
| S1 | C10 | C11 | 118.9° | 118.9° |
| S1 | C10 | C9 | 124.2° | 124.2° |
| O2 | S1 | N3 | 114.4° | 114.4° |
| S1 | N3 | H30 | 109.5° | 109.5° |
| S1 | N3 | H31 | 109.5° | 109.4° |
| C24 | C25 | C7 | 124.8° | 124.8° |
| C25 | C24 | C23 | 117.2° | 117.2° |
| C24 | C25 | H20 | 105.5° | 105.5° |
| C24 | C25 | H21 | 105.5° | 105.5° |
| C25 | C24 | H28 | 107.5° | 107.5° |
| C25 | C24 | H29 | 107.5° | 107.5° |
| C25 | C7 | C12 | 116.9° | 116.9° |
| C25 | C7 | C8 | 120.8° | 120.8° |
| C7 | C25 | H20 | 105.5° | 105.5° |
| C7 | C25 | H21 | 105.5° | 105.5° |
| C11 | C10 | C9 | 116.9° | 116.9° |
| C10 | C11 | C12 | 119.9° | 119.9° |
| C10 | C11 | H22 | 120.1° | 120.1° |
| C10 | C9 | C8 | 117.3° | 117.3° |
| C10 | C9 | H24 | 121.3° | 121.3° |
| C11 | C12 | C7 | 120.6° | 120.6° |
| C12 | C11 | H22 | 120.0° | 120.0° |
| C11 | C12 | H23 | 119.7° | 119.7° |
| C12 | C7 | C8 | 122.4° | 122.4° |
| C7 | C12 | H23 | 119.7° | 119.7° |
| C9 | C8 | C7 | 123.0° | 123.0° |
| C8 | C9 | H24 | 121.4° | 121.4° |
| C9 | C8 | H25 | 118.5° | 118.5° |
| C7 | C8 | H25 | 118.5° | 118.5° |
| C24 | C23 | N2 | 123.4° | 123.4° |
| C24 | C23 | H26 | 105.9° | 105.9° |
| C24 | C23 | H27 | 105.9° | 105.9° |
| C23 | C24 | H28 | 107.5° | 107.5° |
| C23 | C24 | H29 | 107.5° | 107.5° |
| C23 | N2 | C6 | 112.3° | 112.3° |
| C23 | N2 | CL1 | 120.9° | 120.9° |
| N2 | C23 | H26 | 105.9° | 105.9° |
| N2 | C23 | H27 | 105.9° | 105.9° |
| N2 | C6 | O3 | 123.9° | 123.9° |
| C6 | N2 | CL1 | 93.0° | 93.0° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H1 | C21 | H3 | 109.4° | 109.4° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H6 | 109.5° | 109.5° |
| H5 | C20 | H6 | 109.5° | 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° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H15 | 109.4° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H20 | C25 | H21 | 109.5° | 109.5° |
| H26 | C23 | H27 | 109.5° | 109.5° |
| H28 | C24 | H29 | 109.4° | 109.4° |
| H30 | N3 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | C10 | O2 | 113.0° | 113.0° |
| O1 | S1 | C10 | N3 | 123.9° | 123.9° |
| O1 | S1 | O2 | N3 | 134.0° | 134.0° |
| O1 | S1 | C10 | C11 | 126.2° | 126.2° |
| O1 | S1 | C10 | C9 | 52.1° | 52.1° |
| O1 | S1 | N3 | H30 | 180.0° | 180.0° |
| O1 | S1 | N3 | H31 | 60.0° | 60.0° |
| C14 | C13 | C22 | C17 | 179.2° | 179.2° |
| C14 | C13 | C22 | IR1 | 88.6° | 88.6° |
| C14 | C13 | C17 | IR1 | 58.2° | 58.2° |
| C13 | C14 | C21 | C15 | 179.5° | 179.5° |
| C13 | C14 | C21 | IR1 | 90.5° | 90.5° |
| C13 | C14 | C15 | IR1 | 57.2° | 57.2° |
| C13 | C14 | C15 | C20 | 179.1° | 179.1° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C17 | C16 | 0.2° | 0.2° |
| C13 | C14 | IR1 | C16 | 83.2° | 83.2° |
| C14 | C13 | C17 | C18 | 179.6° | 179.6° |
| C14 | C13 | IR1 | N1 | 32.4° | 32.4° |
| C14 | C13 | IR1 | N2 | 139.2° | 139.2° |
| 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 | 121.2° | 121.2° |
| C22 | C13 | C14 | C21 | 1.0° | 1.0° |
| C22 | C13 | C14 | C15 | 179.5° | 179.5° |
| C22 | C13 | IR1 | C15 | 154.8° | 154.8° |
| C22 | C13 | C17 | C16 | 179.5° | 179.5° |
| C22 | C13 | IR1 | C16 | 160.6° | 160.6° |
| C22 | C13 | C17 | C18 | 0.2° | 0.2° |
| C22 | C13 | IR1 | N1 | 84.9° | 84.9° |
| C22 | C13 | IR1 | N2 | 21.9° | 21.9° |
| C13 | C22 | H10 | H11 | 120.0° | 120.0° |
| C13 | C22 | H10 | H12 | 120.0° | 120.0° |
| C13 | C22 | H11 | H12 | 120.0° | 120.0° |
| C17 | C13 | C14 | C21 | 179.7° | 179.7° |
| C17 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C17 | C16 | C15 | 0.2° | 0.2° |
| C13 | C17 | IR1 | C15 | 82.2° | 82.2° |
| C13 | C17 | C16 | C19 | 179.7° | 179.7° |
| C13 | C17 | C16 | C18 | 179.7° | 179.7° |
| C13 | C17 | C16 | IR1 | 58.0° | 58.0° |
| C13 | C17 | C18 | IR1 | 89.8° | 89.8° |
| C17 | C13 | IR1 | N1 | 152.7° | 152.7° |
| C17 | C13 | IR1 | N2 | 100.5° | 100.5° |
| C17 | C13 | C22 | H10 | 0.8° | 0.8° |
| C17 | C13 | C22 | H11 | 119.2° | 119.2° |
| C17 | C13 | C22 | H12 | 120.8° | 120.8° |
| 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 | 156.6° | 156.6° |
| C13 | IR1 | C16 | C15 | 82.1° | 82.1° |
| C13 | IR1 | C15 | N1 | 168.7° | 168.7° |
| C13 | IR1 | C15 | N2 | 17.6° | 17.6° |
| C13 | IR1 | C16 | C19 | 158.4° | 158.4° |
| C13 | IR1 | C16 | N1 | 168.6° | 168.6° |
| C13 | IR1 | C16 | N2 | 81.6° | 81.6° |
| C13 | IR1 | N1 | N2 | 108.0° | 108.0° |
| C13 | IR1 | N1 | C1 | 71.8° | 71.8° |
| C13 | IR1 | N1 | C5 | 107.3° | 107.3° |
| C13 | IR1 | N2 | C23 | 26.9° | 26.9° |
| C13 | IR1 | N2 | C6 | 168.1° | 168.1° |
| C13 | IR1 | N2 | CL1 | 84.1° | 84.1° |
| IR1 | C13 | C22 | H10 | 91.5° | 91.5° |
| IR1 | C13 | C22 | H11 | 28.6° | 28.6° |
| IR1 | C13 | C22 | H12 | 148.5° | 148.5° |
| C21 | C14 | C15 | IR1 | 123.2° | 123.2° |
| C21 | C14 | C15 | C20 | 0.5° | 0.5° |
| C21 | C14 | C15 | C16 | 179.6° | 179.6° |
| C21 | C14 | IR1 | C16 | 156.0° | 156.0° |
| C21 | C14 | IR1 | C17 | 159.1° | 159.1° |
| C21 | C14 | IR1 | N1 | 51.4° | 51.4° |
| C21 | C14 | IR1 | N2 | 66.1° | 66.1° |
| 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 | 179.0° | 179.0° |
| C14 | C15 | C20 | IR1 | 90.2° | 90.2° |
| C14 | C15 | C16 | IR1 | 57.4° | 57.4° |
| C14 | C15 | C16 | C19 | 179.7° | 179.7° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | IR1 | C17 | 83.3° | 83.3° |
| C15 | C14 | IR1 | N1 | 67.2° | 67.2° |
| C15 | C14 | IR1 | N2 | 175.3° | 175.3° |
| C15 | C14 | C21 | H1 | 0.5° | 0.5° |
| C15 | C14 | C21 | H2 | 119.5° | 119.5° |
| C15 | C14 | C21 | H3 | 120.5° | 120.5° |
| 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 | 156.8° | 156.8° |
| C14 | IR1 | C17 | C16 | 81.9° | 81.9° |
| C14 | IR1 | C16 | N1 | 123.7° | 123.7° |
| C14 | IR1 | C16 | N2 | 126.4° | 126.4° |
| C14 | IR1 | C17 | C18 | 158.5° | 158.5° |
| C14 | IR1 | C17 | N1 | 132.5° | 132.5° |
| C14 | IR1 | C17 | N2 | 125.6° | 125.6° |
| C14 | IR1 | N1 | N2 | 135.1° | 135.1° |
| C14 | IR1 | N1 | C1 | 44.7° | 44.7° |
| C14 | IR1 | N1 | C5 | 134.4° | 134.4° |
| C14 | IR1 | N2 | C23 | 60.7° | 60.7° |
| C14 | IR1 | N2 | C6 | 134.3° | 134.3° |
| C14 | IR1 | N2 | CL1 | 50.3° | 50.3° |
| IR1 | C14 | C21 | H1 | 89.5° | 89.5° |
| IR1 | C14 | C21 | H2 | 150.5° | 150.5° |
| IR1 | C14 | C21 | H3 | 30.5° | 30.5° |
| C20 | C15 | C16 | IR1 | 123.5° | 123.5° |
| C20 | C15 | C16 | C19 | 0.6° | 0.6° |
| C20 | C15 | C16 | C17 | 179.2° | 179.2° |
| C20 | C15 | IR1 | C17 | 157.9° | 157.9° |
| C20 | C15 | IR1 | N1 | 12.1° | 12.1° |
| C20 | C15 | IR1 | N2 | 139.1° | 139.1° |
| C15 | C20 | H4 | H5 | 120.0° | 120.0° |
| C15 | C20 | H4 | H6 | 120.0° | 120.0° |
| C15 | C20 | H5 | H6 | 120.0° | 120.0° |
| C15 | C16 | C19 | C17 | 179.8° | 179.8° |
| C15 | C16 | C19 | IR1 | 90.4° | 90.4° |
| C15 | C16 | C17 | IR1 | 57.8° | 57.8° |
| C15 | C16 | C17 | C18 | 179.5° | 179.5° |
| C16 | C15 | IR1 | N1 | 108.0° | 108.0° |
| C16 | C15 | IR1 | N2 | 100.8° | 100.8° |
| C16 | C15 | C20 | H4 | 1.0° | 1.0° |
| C16 | C15 | C20 | H5 | 119.0° | 119.0° |
| C16 | C15 | C20 | H6 | 121.0° | 121.0° |
| 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 | 157.1° | 157.1° |
| C15 | IR1 | C17 | N1 | 88.1° | 88.1° |
| C15 | IR1 | C17 | N2 | 170.1° | 170.1° |
| C15 | IR1 | N1 | N2 | 174.8° | 174.8° |
| C15 | IR1 | N1 | C1 | 5.1° | 5.1° |
| C15 | IR1 | N1 | C5 | 174.0° | 174.0° |
| C15 | IR1 | N2 | C23 | 43.7° | 43.7° |
| C15 | IR1 | N2 | C6 | 151.3° | 151.3° |
| C15 | IR1 | N2 | CL1 | 67.3° | 67.3° |
| IR1 | C15 | C20 | H4 | 89.8° | 89.8° |
| IR1 | C15 | C20 | H5 | 150.2° | 150.2° |
| IR1 | C15 | C20 | H6 | 30.2° | 30.2° |
| C19 | C16 | C17 | IR1 | 122.4° | 122.4° |
| C19 | C16 | C17 | C18 | 0.6° | 0.6° |
| C19 | C16 | IR1 | N1 | 33.1° | 33.1° |
| C19 | C16 | IR1 | N2 | 76.8° | 76.8° |
| 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 | 89.8° | 89.8° |
| C17 | C16 | IR1 | N1 | 152.9° | 152.9° |
| C17 | C16 | IR1 | N2 | 43.0° | 43.0° |
| C17 | C16 | C19 | H7 | 0.2° | 0.2° |
| C17 | C16 | C19 | H8 | 119.9° | 119.8° |
| C17 | C16 | C19 | H9 | 120.2° | 120.2° |
| C16 | C17 | C18 | H13 | 0.3° | 0.3° |
| C16 | C17 | C18 | H14 | 119.7° | 119.7° |
| C16 | C17 | C18 | H15 | 120.3° | 120.3° |
| C16 | IR1 | N1 | N2 | 141.5° | 141.5° |
| C16 | IR1 | N1 | C1 | 38.7° | 38.7° |
| C16 | IR1 | N1 | C5 | 142.2° | 142.2° |
| C16 | IR1 | N2 | C23 | 44.9° | 44.9° |
| C16 | IR1 | N2 | C6 | 120.1° | 120.1° |
| C16 | IR1 | N2 | CL1 | 155.9° | 155.9° |
| IR1 | C16 | C19 | H7 | 89.5° | 89.5° |
| IR1 | C16 | C19 | H8 | 150.4° | 150.5° |
| IR1 | C16 | C19 | H9 | 30.4° | 30.4° |
| C18 | C17 | IR1 | N1 | 69.0° | 69.0° |
| C18 | C17 | IR1 | N2 | 32.8° | 32.8° |
| 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 | 107.0° | 107.0° |
| C17 | IR1 | N1 | C1 | 73.2° | 73.2° |
| C17 | IR1 | N1 | C5 | 107.7° | 107.7° |
| C17 | IR1 | N2 | C23 | 16.6° | 16.6° |
| C17 | IR1 | N2 | C6 | 148.3° | 148.3° |
| C17 | IR1 | N2 | CL1 | 127.6° | 127.6° |
| IR1 | C17 | C18 | H13 | 90.2° | 90.1° |
| IR1 | C17 | C18 | H14 | 29.8° | 29.8° |
| IR1 | C17 | C18 | H15 | 149.8° | 149.8° |
| IR1 | N1 | C1 | C5 | 179.1° | 179.1° |
| IR1 | N1 | C1 | C2 | 179.6° | 179.6° |
| IR1 | N1 | C5 | C4 | 179.7° | 179.7° |
| IR1 | N1 | C5 | C6 | 0.6° | 0.6° |
| N1 | IR1 | N2 | C23 | 164.3° | 164.3° |
| N1 | IR1 | N2 | C6 | 0.7° | 0.7° |
| N1 | IR1 | N2 | CL1 | 84.8° | 84.8° |
| IR1 | N1 | C1 | H16 | 0.4° | 0.4° |
| N2 | IR1 | N1 | C1 | 179.8° | 179.8° |
| N2 | IR1 | N1 | C5 | 0.7° | 0.7° |
| IR1 | N2 | C6 | C5 | 0.6° | 0.6° |
| IR1 | N2 | C23 | C24 | 88.9° | 88.9° |
| IR1 | N2 | C23 | C6 | 164.8° | 164.8° |
| IR1 | N2 | C23 | CL1 | 87.1° | 87.1° |
| IR1 | N2 | C6 | CL1 | 66.1° | 66.1° |
| IR1 | N2 | C6 | O3 | 179.3° | 179.3° |
| IR1 | N2 | C23 | H26 | 33.0° | 33.0° |
| IR1 | N2 | C23 | H27 | 149.2° | 149.2° |
| N1 | C1 | C2 | H16 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 0.4° | 0.4° |
| C1 | N1 | C5 | C4 | 0.5° | 0.5° |
| C1 | N1 | C5 | C6 | 179.8° | 179.8° |
| N1 | C1 | C2 | H17 | 179.6° | 179.6° |
| C5 | N1 | C1 | C2 | 0.5° | 0.5° |
| N1 | C5 | C4 | C6 | 179.7° | 179.7° |
| N1 | C5 | C4 | C3 | 0.3° | 0.3° |
| N1 | C5 | C6 | N2 | 0.0° | 0.0° |
| N1 | C5 | C6 | O3 | 179.9° | 179.9° |
| C5 | N1 | C1 | H16 | 179.5° | 179.5° |
| N1 | C5 | C4 | H19 | 179.7° | 179.7° |
| C1 | C2 | C3 | H17 | 180.0° | 180.0° |
| C1 | C2 | C3 | O5 | 179.7° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.2° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | O5 | C4 | 179.9° | 179.9° |
| C3 | C2 | C1 | H16 | 179.6° | 179.6° |
| C2 | C3 | O5 | H18 | 180.0° | 180.0° |
| C2 | C3 | C4 | H19 | 179.8° | 179.8° |
| C5 | C4 | C3 | O5 | 179.7° | 179.7° |
| C5 | C4 | C3 | H19 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 179.7° | 179.7° |
| C4 | C5 | C6 | O3 | 0.5° | 0.5° |
| C6 | C5 | C4 | C3 | 180.0° | 180.0° |
| C5 | C6 | N2 | C23 | 168.1° | 168.1° |
| C5 | C6 | N2 | O3 | 179.8° | 179.8° |
| C5 | C6 | N2 | CL1 | 66.6° | 66.6° |
| C6 | C5 | C4 | H19 | 0.0° | 0.0° |
| O5 | C3 | C2 | H17 | 0.3° | 0.3° |
| O5 | C3 | C4 | H19 | 0.3° | 0.3° |
| C4 | C3 | C2 | H17 | 179.8° | 179.8° |
| C4 | C3 | O5 | H18 | 0.1° | 0.1° |
| C10 | S1 | O2 | N3 | 121.3° | 121.3° |
| S1 | C10 | C11 | C9 | 178.4° | 178.4° |
| S1 | C10 | C11 | C12 | 179.5° | 179.5° |
| S1 | C10 | C9 | C8 | 179.4° | 179.4° |
| S1 | C10 | C11 | H22 | 0.5° | 0.5° |
| S1 | C10 | C9 | H24 | 0.6° | 0.6° |
| C10 | S1 | N3 | H30 | 66.8° | 66.8° |
| C10 | S1 | N3 | H31 | 53.2° | 53.2° |
| O2 | S1 | C10 | C11 | 13.2° | 13.2° |
| O2 | S1 | C10 | C9 | 165.0° | 165.0° |
| O2 | S1 | N3 | H30 | 49.3° | 49.3° |
| O2 | S1 | N3 | H31 | 169.4° | 169.3° |
| N3 | S1 | C10 | C11 | 109.9° | 109.9° |
| N3 | S1 | C10 | C9 | 71.9° | 71.9° |
| S1 | N3 | H30 | H31 | 120.0° | 120.0° |
| C24 | C25 | C7 | H20 | 122.1° | 122.1° |
| C24 | C25 | C7 | H21 | 122.1° | 122.1° |
| C24 | C25 | C7 | C12 | 172.3° | 172.3° |
| C24 | C25 | C7 | C8 | 8.6° | 8.6° |
| C25 | C24 | C23 | H28 | 121.1° | 121.1° |
| C25 | C24 | C23 | H29 | 121.1° | 121.1° |
| C25 | C24 | C23 | N2 | 86.1° | 86.1° |
| C24 | C25 | H20 | H21 | 113.1° | 113.1° |
| C25 | C24 | C23 | H26 | 152.0° | 152.0° |
| C25 | C24 | C23 | H27 | 35.8° | 35.8° |
| C25 | C24 | H28 | H29 | 116.5° | 116.5° |
| C25 | C7 | C12 | C11 | 179.5° | 179.5° |
| C25 | C7 | C12 | C8 | 179.1° | 179.1° |
| C25 | C7 | C8 | C9 | 179.4° | 179.4° |
| C7 | C25 | C24 | C23 | 131.5° | 131.5° |
| C7 | C25 | H20 | H21 | 113.1° | 113.1° |
| C25 | C7 | C12 | H23 | 0.5° | 0.5° |
| C25 | C7 | C8 | H25 | 0.6° | 0.6° |
| C7 | C25 | C24 | H28 | 107.3° | 107.3° |
| C7 | C25 | C24 | H29 | 10.4° | 10.4° |
| C10 | C11 | C12 | H22 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 1.2° | 1.2° |
| C11 | C10 | C9 | C8 | 1.1° | 1.1° |
| C10 | C11 | C12 | H23 | 178.8° | 178.8° |
| C11 | C10 | C9 | H24 | 178.9° | 178.9° |
| C9 | C10 | C11 | C12 | 1.1° | 1.1° |
| C10 | C9 | C8 | H24 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.3° | 1.3° |
| C9 | C10 | C11 | H22 | 178.9° | 178.9° |
| C10 | C9 | C8 | H25 | 178.7° | 178.7° |
| C11 | C12 | C7 | H23 | 180.0° | 180.0° |
| C11 | C12 | C7 | C8 | 1.4° | 1.4° |
| C12 | C7 | C8 | C9 | 1.5° | 1.5° |
| C12 | C7 | C25 | H20 | 50.2° | 50.2° |
| C12 | C7 | C25 | H21 | 65.6° | 65.6° |
| C7 | C12 | C11 | H22 | 178.8° | 178.8° |
| C12 | C7 | C8 | H25 | 178.5° | 178.5° |
| C9 | C8 | C7 | H25 | 180.0° | 180.0° |
| C8 | C7 | C25 | H20 | 130.6° | 130.6° |
| C8 | C7 | C25 | H21 | 113.5° | 113.5° |
| C8 | C7 | C12 | H23 | 178.6° | 178.6° |
| C7 | C8 | C9 | H24 | 178.7° | 178.7° |
| C24 | C23 | N2 | H26 | 121.9° | 121.9° |
| C24 | C23 | N2 | H27 | 121.9° | 121.9° |
| C24 | C23 | N2 | C6 | 75.9° | 75.9° |
| C24 | C23 | N2 | CL1 | 176.0° | 176.0° |
| C23 | C24 | C25 | H20 | 106.4° | 106.4° |
| C23 | C24 | C25 | H21 | 9.5° | 9.5° |
| C24 | C23 | H26 | H27 | 113.8° | 113.8° |
| C23 | C24 | H28 | H29 | 116.5° | 116.5° |
| C23 | N2 | C6 | CL1 | 125.3° | 125.3° |
| C23 | N2 | C6 | O3 | 12.0° | 12.0° |
| N2 | C23 | H26 | H27 | 113.7° | 113.7° |
| N2 | C23 | C24 | H28 | 35.0° | 35.0° |
| N2 | C23 | C24 | H29 | 152.7° | 152.7° |
| C6 | N2 | C23 | H26 | 162.2° | 162.2° |
| C6 | N2 | C23 | H27 | 46.0° | 46.0° |
| O3 | C6 | N2 | CL1 | 113.2° | 113.2° |
| CL1 | N2 | C23 | H26 | 54.1° | 54.1° |
| CL1 | N2 | C23 | H27 | 62.1° | 62.1° |
| H1 | C21 | H2 | H3 | 119.9° | 119.9° |
| H4 | C20 | H5 | H6 | 120.0° | 120.0° |
| H7 | C19 | H8 | H9 | 120.0° | 120.0° |
| H10 | C22 | H11 | H12 | 120.0° | 120.0° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
| H16 | C1 | C2 | H17 | 0.4° | 0.4° |
| H20 | C25 | C24 | H28 | 14.7° | 14.7° |
| H20 | C25 | C24 | H29 | 132.5° | 132.5° |
| H21 | C25 | C24 | H28 | 130.6° | 130.6° |
| H21 | C25 | C24 | H29 | 111.7° | 111.7° |
| H22 | C11 | C12 | H23 | 1.2° | 1.2° |
| H24 | C9 | C8 | H25 | 1.3° | 1.3° |
| H26 | C23 | C24 | H28 | 86.9° | 86.9° |
| H26 | C23 | C24 | H29 | 30.8° | 30.8° |
| H27 | C23 | C24 | H28 | 156.9° | 156.9° |
| H27 | C23 | C24 | H29 | 85.4° | 85.4° |
