VL2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.46Å | 1.46Å | |
| C13 | C14 | sing | 1.50Å | 1.50Å | |
| C13 | C22 | sing | 1.50Å | 1.50Å | |
| C13 | C17 | sing | 1.49Å | 1.49Å | |
| C13 | IR1 | sing | 2.08Å | 2.08Å | |
| C14 | C21 | sing | 1.54Å | 1.54Å | |
| C14 | C15 | sing | 1.47Å | 1.47Å | |
| C14 | IR1 | sing | 2.13Å | 2.13Å | |
| C15 | C20 | sing | 1.55Å | 1.55Å | |
| C15 | C16 | sing | 1.49Å | 1.49Å | |
| C15 | IR1 | sing | 2.13Å | 2.13Å | |
| C16 | C19 | sing | 1.52Å | 1.52Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | IR1 | sing | 2.11Å | 2.11Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | IR1 | sing | 2.03Å | 2.03Å | |
| IR1 | CL1 | sing | 2.37Å | 2.37Å | |
| IR1 | N1 | sing | 1.96Å | 1.96Å | |
| IR1 | N2 | sing | 2.09Å | 2.09Å | |
| N1 | C1 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C5 | sing | 1.46Å | 1.46Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.48Å | 1.48Å | Aromatic |
| C5 | C6 | sing | 1.45Å | 1.45Å | |
| N4 | O4 | sing | 1.23Å | 1.23Å | |
| N4 | O5 | doub | 1.47Å | 1.47Å | |
| N4 | C3 | sing | 1.48Å | 1.48Å | |
| C3 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| S1 | C10 | sing | 1.66Å | 1.66Å | |
| S1 | O2 | doub | 1.41Å | 1.41Å | |
| S1 | N3 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.45Å | 1.45Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.47Å | Aromatic |
| C11 | C12 | sing | 1.35Å | 1.35Å | Aromatic |
| C12 | C7 | doub | 1.37Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | |
| C23 | N2 | sing | 1.50Å | 1.50Å | |
| C24 | C7 | sing | 1.43Å | 1.43Å | |
| N2 | C6 | sing | 1.37Å | 1.37Å | |
| C6 | O3 | doub | 1.22Å | 1.22Å | |
| 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 | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.10Å | 1.10Å | |
| C23 | H24 | sing | 1.10Å | 1.10Å | |
| C24 | H25 | sing | 1.10Å | 1.10Å | |
| C24 | 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 | 106.3° | 106.3° |
| O1 | S1 | O2 | 114.7° | 114.7° |
| O1 | S1 | N3 | 112.1° | 112.1° |
| C14 | C13 | C22 | 121.3° | 121.3° |
| C14 | C13 | C17 | 108.8° | 108.8° |
| C14 | C13 | IR1 | 71.1° | 71.1° |
| C13 | C14 | C21 | 127.7° | 127.7° |
| C13 | C14 | C15 | 107.2° | 107.2° |
| C13 | C14 | IR1 | 67.3° | 67.3° |
| C22 | C13 | C17 | 129.9° | 129.9° |
| C22 | C13 | IR1 | 128.2° | 128.2° |
| C13 | C22 | H10 | 109.5° | 109.5° |
| C13 | C22 | H11 | 109.5° | 109.5° |
| C13 | C22 | H12 | 109.4° | 109.4° |
| C17 | C13 | IR1 | 66.9° | 66.9° |
| C13 | C17 | C16 | 107.3° | 107.3° |
| C13 | C17 | C18 | 126.6° | 126.6° |
| C13 | C17 | IR1 | 70.6° | 70.6° |
| C13 | IR1 | C14 | 41.6° | 41.6° |
| C13 | IR1 | C15 | 69.1° | 69.1° |
| C13 | IR1 | C16 | 70.4° | 70.4° |
| C13 | IR1 | C17 | 42.4° | 42.4° |
| C13 | IR1 | CL1 | 108.5° | 108.5° |
| C13 | IR1 | N1 | 168.8° | 168.8° |
| C13 | IR1 | N2 | 106.6° | 106.6° |
| C21 | C14 | C15 | 125.1° | 125.1° |
| C21 | C14 | IR1 | 130.3° | 130.3° |
| C14 | C21 | H1 | 109.5° | 109.5° |
| C14 | C21 | H2 | 109.5° | 109.5° |
| C14 | C21 | H3 | 109.5° | 109.5° |
| C15 | C14 | IR1 | 69.8° | 69.8° |
| C14 | C15 | C20 | 123.6° | 123.6° |
| C14 | C15 | C16 | 109.5° | 109.5° |
| C14 | C15 | IR1 | 69.9° | 69.9° |
| C14 | IR1 | C15 | 40.4° | 40.4° |
| C14 | IR1 | C16 | 69.6° | 69.6° |
| C14 | IR1 | C17 | 71.3° | 71.3° |
| C14 | IR1 | CL1 | 88.6° | 88.6° |
| C14 | IR1 | N1 | 139.7° | 139.7° |
| C14 | IR1 | N2 | 140.1° | 140.1° |
| C20 | C15 | C16 | 126.9° | 126.9° |
| C20 | C15 | IR1 | 128.0° | 128.0° |
| C15 | C20 | H4 | 109.5° | 109.5° |
| C15 | C20 | H5 | 109.5° | 109.5° |
| C15 | C20 | H6 | 109.5° | 109.5° |
| C16 | C15 | IR1 | 68.4° | 68.4° |
| C15 | C16 | C19 | 124.5° | 124.5° |
| C15 | C16 | C17 | 107.2° | 107.2° |
| C15 | C16 | IR1 | 70.4° | 70.4° |
| C15 | IR1 | C16 | 41.2° | 41.2° |
| C15 | IR1 | C17 | 70.8° | 70.8° |
| C15 | IR1 | CL1 | 107.7° | 107.7° |
| C15 | IR1 | N1 | 106.0° | 106.0° |
| C15 | IR1 | N2 | 171.8° | 171.8° |
| C19 | C16 | C17 | 128.0° | 128.0° |
| C19 | C16 | IR1 | 124.4° | 124.4° |
| C16 | C19 | H7 | 109.5° | 109.5° |
| C16 | C19 | H8 | 109.4° | 109.4° |
| C16 | C19 | H9 | 109.5° | 109.5° |
| C17 | C16 | IR1 | 66.0° | 66.0° |
| C16 | C17 | C18 | 125.7° | 125.7° |
| C16 | C17 | IR1 | 71.3° | 71.3° |
| C16 | IR1 | C17 | 42.7° | 42.7° |
| C16 | IR1 | CL1 | 148.4° | 148.4° |
| C16 | IR1 | N1 | 99.2° | 99.2° |
| C16 | IR1 | N2 | 131.2° | 131.2° |
| C18 | C17 | IR1 | 129.0° | 129.0° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| C17 | IR1 | CL1 | 150.4° | 150.4° |
| C17 | IR1 | N1 | 126.8° | 126.8° |
| C17 | IR1 | N2 | 101.2° | 101.2° |
| CL1 | IR1 | N1 | 82.5° | 82.5° |
| CL1 | IR1 | N2 | 80.2° | 80.2° |
| N1 | IR1 | N2 | 76.9° | 76.9° |
| IR1 | N1 | C1 | 127.5° | 127.5° |
| IR1 | N1 | C5 | 120.8° | 120.8° |
| IR1 | N2 | C23 | 133.4° | 133.4° |
| IR1 | N2 | C6 | 117.7° | 117.7° |
| C1 | N1 | C5 | 111.7° | 111.7° |
| N1 | C1 | C2 | 127.1° | 127.1° |
| N1 | C1 | H16 | 116.4° | 116.4° |
| N1 | C5 | C4 | 122.8° | 122.8° |
| N1 | C5 | C6 | 110.2° | 110.2° |
| C1 | C2 | C3 | 120.6° | 120.6° |
| C2 | C1 | H16 | 116.5° | 116.5° |
| C1 | C2 | H17 | 119.7° | 119.7° |
| C2 | C3 | N4 | 125.0° | 125.0° |
| C2 | C3 | C4 | 121.6° | 121.6° |
| C3 | C2 | H17 | 119.7° | 119.7° |
| C4 | C5 | C6 | 127.0° | 127.0° |
| C5 | C4 | C3 | 116.2° | 116.2° |
| C5 | C4 | H18 | 121.9° | 121.9° |
| C5 | C6 | N2 | 114.4° | 114.4° |
| C5 | C6 | O3 | 122.4° | 122.4° |
| O4 | N4 | O5 | 128.0° | 128.0° |
| O4 | N4 | C3 | 120.6° | 120.6° |
| O5 | N4 | C3 | 111.3° | 111.3° |
| N4 | C3 | C4 | 113.4° | 113.4° |
| C3 | C4 | H18 | 121.9° | 121.9° |
| C10 | S1 | O2 | 104.9° | 104.9° |
| C10 | S1 | N3 | 107.2° | 107.2° |
| S1 | C10 | C11 | 124.5° | 124.5° |
| S1 | C10 | C9 | 120.8° | 120.8° |
| O2 | S1 | N3 | 110.9° | 110.9° |
| S1 | N3 | H27 | 109.5° | 109.5° |
| S1 | N3 | H28 | 109.5° | 109.4° |
| C11 | C10 | C9 | 114.6° | 114.6° |
| C10 | C11 | C12 | 121.7° | 121.7° |
| C10 | C11 | H19 | 119.2° | 119.2° |
| C10 | C9 | C8 | 119.8° | 119.8° |
| C10 | C9 | H21 | 120.1° | 120.1° |
| C11 | C12 | C7 | 123.0° | 123.0° |
| C12 | C11 | H19 | 119.1° | 119.1° |
| C11 | C12 | H20 | 118.5° | 118.5° |
| C12 | C7 | C8 | 118.6° | 118.6° |
| C12 | C7 | C24 | 120.9° | 120.9° |
| C7 | C12 | H20 | 118.5° | 118.5° |
| C9 | C8 | C7 | 122.1° | 122.1° |
| C8 | C9 | H21 | 120.1° | 120.1° |
| C9 | C8 | H22 | 118.9° | 118.9° |
| C8 | C7 | C24 | 120.5° | 120.5° |
| C7 | C8 | H22 | 118.9° | 118.9° |
| C24 | C23 | N2 | 118.0° | 118.0° |
| C23 | C24 | C7 | 117.1° | 117.1° |
| C24 | C23 | H23 | 107.3° | 107.3° |
| C24 | C23 | H24 | 107.3° | 107.3° |
| C23 | C24 | H25 | 107.5° | 107.5° |
| C23 | C24 | H26 | 107.5° | 107.5° |
| C23 | N2 | C6 | 108.2° | 108.2° |
| N2 | C23 | H23 | 107.3° | 107.3° |
| N2 | C23 | H24 | 107.3° | 107.3° |
| C7 | C24 | H25 | 107.5° | 107.5° |
| C7 | C24 | H26 | 107.5° | 107.5° |
| N2 | C6 | O3 | 123.3° | 123.3° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H1 | C21 | H3 | 109.5° | 109.5° |
| H2 | C21 | H3 | 109.4° | 109.4° |
| H4 | C20 | H5 | 109.5° | 109.4° |
| 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 | 109.4° | 109.4° |
| H13 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H23 | C23 | H24 | 109.5° | 109.5° |
| H25 | C24 | 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 | 121.9° | 121.9° |
| O1 | S1 | C10 | N3 | 120.1° | 120.1° |
| O1 | S1 | O2 | N3 | 128.3° | 128.3° |
| O1 | S1 | C10 | C11 | 100.4° | 100.4° |
| O1 | S1 | C10 | C9 | 75.1° | 75.1° |
| O1 | S1 | N3 | H27 | 180.0° | 180.0° |
| O1 | S1 | N3 | H28 | 60.0° | 60.0° |
| C14 | C13 | C22 | C17 | 179.8° | 179.8° |
| C14 | C13 | C22 | IR1 | 89.7° | 89.7° |
| C14 | C13 | C17 | IR1 | 58.8° | 58.8° |
| C13 | C14 | C21 | C15 | 176.7° | 176.7° |
| C13 | C14 | C21 | IR1 | 90.9° | 90.9° |
| C13 | C14 | C15 | IR1 | 57.1° | 57.1° |
| C13 | C14 | C15 | C20 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C17 | C16 | 3.5° | 3.5° |
| C13 | C14 | IR1 | C16 | 83.0° | 83.0° |
| C14 | C13 | C17 | C18 | 176.5° | 176.5° |
| C14 | C13 | IR1 | CL1 | 65.4° | 65.4° |
| C14 | C13 | IR1 | N1 | 103.1° | 103.1° |
| C14 | C13 | IR1 | N2 | 150.4° | 150.4° |
| 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 | 121.3° | 121.3° |
| C22 | C13 | C14 | C21 | 0.5° | 0.5° |
| C22 | C13 | C14 | C15 | 177.6° | 177.6° |
| C22 | C13 | IR1 | C15 | 152.4° | 152.4° |
| C22 | C13 | C17 | C16 | 176.4° | 176.4° |
| C22 | C13 | IR1 | C16 | 163.5° | 163.5° |
| C22 | C13 | C17 | C18 | 3.4° | 3.4° |
| C22 | C13 | IR1 | CL1 | 49.9° | 49.9° |
| C22 | C13 | IR1 | N1 | 141.5° | 141.5° |
| C22 | C13 | IR1 | N2 | 35.0° | 35.0° |
| 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 | 179.4° | 179.4° |
| C17 | C13 | C14 | C15 | 2.2° | 2.2° |
| C13 | C17 | C16 | C15 | 3.3° | 3.3° |
| C13 | C17 | IR1 | C15 | 79.7° | 79.7° |
| C13 | C17 | C16 | C19 | 177.8° | 177.8° |
| C13 | C17 | C16 | C18 | 173.1° | 173.1° |
| C13 | C17 | C16 | IR1 | 61.8° | 61.8° |
| C13 | C17 | C18 | IR1 | 94.0° | 94.0° |
| C17 | C13 | IR1 | CL1 | 173.5° | 173.5° |
| C17 | C13 | IR1 | N1 | 17.9° | 17.9° |
| C17 | C13 | IR1 | N2 | 88.6° | 88.6° |
| C17 | C13 | C22 | H10 | 0.2° | 0.2° |
| C17 | C13 | C22 | H11 | 120.2° | 120.2° |
| C17 | C13 | C22 | H12 | 119.8° | 119.8° |
| 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 | 155.7° | 155.7° |
| C13 | IR1 | C16 | C15 | 80.4° | 80.4° |
| C13 | IR1 | C15 | CL1 | 103.5° | 103.5° |
| C13 | IR1 | C15 | N1 | 169.3° | 169.3° |
| C13 | IR1 | C15 | N2 | 59.7° | 59.7° |
| C13 | IR1 | C16 | C19 | 160.6° | 160.6° |
| C13 | IR1 | C16 | CL1 | 93.5° | 93.5° |
| C13 | IR1 | C16 | N1 | 175.8° | 175.8° |
| C13 | IR1 | C16 | N2 | 95.2° | 95.2° |
| C13 | IR1 | CL1 | N1 | 177.8° | 177.8° |
| C13 | IR1 | CL1 | N2 | 104.4° | 104.4° |
| C13 | IR1 | N1 | N2 | 109.4° | 109.4° |
| C13 | IR1 | N1 | C1 | 72.4° | 72.4° |
| C13 | IR1 | N1 | C5 | 108.7° | 108.7° |
| C13 | IR1 | N2 | C23 | 23.2° | 23.2° |
| C13 | IR1 | N2 | C6 | 167.5° | 167.5° |
| IR1 | C13 | C22 | H10 | 90.3° | 90.3° |
| IR1 | C13 | C22 | H11 | 29.7° | 29.7° |
| IR1 | C13 | C22 | H12 | 149.7° | 149.7° |
| C21 | C14 | C15 | IR1 | 125.7° | 125.7° |
| C21 | C14 | C15 | C20 | 2.7° | 2.7° |
| C21 | C14 | C15 | C16 | 177.4° | 177.4° |
| C21 | C14 | IR1 | C16 | 156.1° | 156.1° |
| C21 | C14 | IR1 | C17 | 158.5° | 158.5° |
| C21 | C14 | IR1 | CL1 | 0.6° | 0.6° |
| C21 | C14 | IR1 | N1 | 76.1° | 76.1° |
| C21 | C14 | IR1 | N2 | 73.3° | 73.3° |
| 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 | 179.9° | 179.9° |
| C14 | C15 | C20 | IR1 | 89.7° | 89.7° |
| C14 | C15 | C16 | IR1 | 57.8° | 57.8° |
| C14 | C15 | C16 | C19 | 176.7° | 176.7° |
| C14 | C15 | C16 | C17 | 2.0° | 2.0° |
| C14 | C15 | IR1 | C17 | 83.5° | 83.5° |
| C15 | C14 | IR1 | CL1 | 120.0° | 120.0° |
| C15 | C14 | IR1 | N1 | 43.3° | 43.3° |
| C15 | C14 | IR1 | N2 | 167.3° | 167.3° |
| C15 | C14 | C21 | H1 | 3.3° | 3.3° |
| C15 | C14 | C21 | H2 | 116.7° | 116.7° |
| C15 | C14 | C21 | H3 | 123.3° | 123.3° |
| 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 | 155.0° | 155.0° |
| C14 | IR1 | C17 | C16 | 79.9° | 79.9° |
| C14 | IR1 | C16 | CL1 | 49.1° | 49.1° |
| C14 | IR1 | C16 | N1 | 139.8° | 139.8° |
| C14 | IR1 | C16 | N2 | 139.6° | 139.6° |
| C14 | IR1 | C17 | C18 | 158.8° | 158.8° |
| C14 | IR1 | C17 | CL1 | 49.5° | 49.5° |
| C14 | IR1 | C17 | N1 | 138.8° | 138.8° |
| C14 | IR1 | C17 | N2 | 139.3° | 139.3° |
| C14 | IR1 | CL1 | N1 | 140.6° | 140.6° |
| C14 | IR1 | CL1 | N2 | 141.5° | 141.5° |
| C14 | IR1 | N1 | N2 | 160.4° | 160.4° |
| C14 | IR1 | N1 | C1 | 17.8° | 17.8° |
| C14 | IR1 | N1 | C5 | 161.1° | 161.1° |
| C14 | IR1 | N2 | C23 | 7.6° | 7.6° |
| C14 | IR1 | N2 | C6 | 161.7° | 161.7° |
| IR1 | C14 | C21 | H1 | 89.0° | 89.0° |
| IR1 | C14 | C21 | H2 | 150.9° | 150.9° |
| IR1 | C14 | C21 | H3 | 31.0° | 31.0° |
| C20 | C15 | C16 | IR1 | 122.0° | 122.0° |
| C20 | C15 | C16 | C19 | 3.2° | 3.2° |
| C20 | C15 | C16 | C17 | 177.9° | 177.9° |
| C20 | C15 | IR1 | C17 | 159.0° | 159.0° |
| C20 | C15 | IR1 | CL1 | 52.2° | 52.2° |
| C20 | C15 | IR1 | N1 | 35.0° | 35.0° |
| C20 | C15 | IR1 | N2 | 144.6° | 144.6° |
| 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 | 173.5° | 173.5° |
| C15 | C16 | C19 | IR1 | 88.7° | 88.7° |
| C15 | C16 | C17 | IR1 | 58.5° | 58.5° |
| C15 | C16 | C17 | C18 | 176.4° | 176.4° |
| C16 | C15 | IR1 | CL1 | 172.8° | 172.8° |
| C16 | C15 | IR1 | N1 | 85.6° | 85.6° |
| C16 | C15 | IR1 | N2 | 23.9° | 23.9° |
| C16 | C15 | C20 | H4 | 0.1° | 0.2° |
| C16 | C15 | C20 | H5 | 120.1° | 120.1° |
| C16 | C15 | C20 | H6 | 119.9° | 119.9° |
| 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 | 158.4° | 158.4° |
| C15 | IR1 | C17 | CL1 | 92.2° | 92.2° |
| C15 | IR1 | C17 | N1 | 96.0° | 96.0° |
| C15 | IR1 | C17 | N2 | 177.9° | 177.9° |
| C15 | IR1 | CL1 | N1 | 104.5° | 104.5° |
| C15 | IR1 | CL1 | N2 | 177.6° | 177.6° |
| C15 | IR1 | N1 | N2 | 172.1° | 172.1° |
| C15 | IR1 | N1 | C1 | 9.7° | 9.7° |
| C15 | IR1 | N1 | C5 | 171.4° | 171.4° |
| C15 | IR1 | N2 | C23 | 80.5° | 80.5° |
| C15 | IR1 | N2 | C6 | 110.2° | 110.2° |
| IR1 | C15 | C20 | H4 | 90.2° | 90.3° |
| IR1 | C15 | C20 | H5 | 149.8° | 149.7° |
| IR1 | C15 | C20 | H6 | 29.7° | 29.7° |
| C19 | C16 | C17 | IR1 | 115.9° | 115.9° |
| C19 | C16 | C17 | C18 | 9.1° | 9.1° |
| C19 | C16 | IR1 | CL1 | 105.8° | 105.8° |
| C19 | C16 | IR1 | N1 | 15.1° | 15.1° |
| C19 | C16 | IR1 | N2 | 65.4° | 65.4° |
| 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 | 94.3° | 94.3° |
| C17 | C16 | IR1 | CL1 | 133.3° | 133.3° |
| C17 | C16 | IR1 | N1 | 136.0° | 136.0° |
| C17 | C16 | IR1 | N2 | 55.5° | 55.5° |
| C17 | C16 | C19 | H7 | 6.5° | 6.5° |
| C17 | C16 | C19 | H8 | 126.4° | 126.4° |
| C17 | C16 | C19 | H9 | 113.6° | 113.6° |
| C16 | C17 | C18 | H13 | 8.3° | 8.3° |
| C16 | C17 | C18 | H14 | 128.3° | 128.3° |
| C16 | C17 | C18 | H15 | 111.8° | 111.8° |
| C16 | IR1 | CL1 | N1 | 95.4° | 95.4° |
| C16 | IR1 | CL1 | N2 | 173.3° | 173.3° |
| C16 | IR1 | N1 | N2 | 130.3° | 130.3° |
| C16 | IR1 | N1 | C1 | 51.4° | 51.4° |
| C16 | IR1 | N1 | C5 | 129.7° | 129.7° |
| C16 | IR1 | N2 | C23 | 101.3° | 101.3° |
| C16 | IR1 | N2 | C6 | 89.4° | 89.4° |
| IR1 | C16 | C19 | H7 | 91.3° | 91.3° |
| IR1 | C16 | C19 | H8 | 148.7° | 148.7° |
| IR1 | C16 | C19 | H9 | 28.7° | 28.7° |
| C18 | C17 | IR1 | CL1 | 109.3° | 109.3° |
| C18 | C17 | IR1 | N1 | 62.4° | 62.4° |
| C18 | C17 | IR1 | N2 | 19.5° | 19.5° |
| 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 | CL1 | N1 | 173.3° | 173.3° |
| C17 | IR1 | CL1 | N2 | 95.5° | 95.5° |
| C17 | IR1 | N1 | N2 | 94.3° | 94.3° |
| C17 | IR1 | N1 | C1 | 87.4° | 87.4° |
| C17 | IR1 | N1 | C5 | 93.7° | 93.7° |
| C17 | IR1 | N2 | C23 | 66.6° | 66.6° |
| C17 | IR1 | N2 | C6 | 124.1° | 124.1° |
| IR1 | C17 | C18 | H13 | 86.0° | 86.0° |
| IR1 | C17 | C18 | H14 | 34.0° | 34.0° |
| IR1 | C17 | C18 | H15 | 154.0° | 154.0° |
| CL1 | IR1 | N1 | N2 | 81.6° | 81.6° |
| CL1 | IR1 | N1 | C1 | 96.7° | 96.7° |
| CL1 | IR1 | N1 | C5 | 82.2° | 82.2° |
| CL1 | IR1 | N2 | C23 | 83.3° | 83.3° |
| CL1 | IR1 | N2 | C6 | 86.0° | 86.0° |
| IR1 | N1 | C1 | C5 | 179.0° | 179.0° |
| IR1 | N1 | C1 | C2 | 178.5° | 178.5° |
| IR1 | N1 | C5 | C4 | 179.9° | 179.9° |
| IR1 | N1 | C5 | C6 | 0.1° | 0.1° |
| N1 | IR1 | N2 | C23 | 167.9° | 167.9° |
| N1 | IR1 | N2 | C6 | 1.4° | 1.4° |
| IR1 | N1 | C1 | H16 | 1.5° | 1.5° |
| N2 | IR1 | N1 | C1 | 178.2° | 178.2° |
| N2 | IR1 | N1 | C5 | 0.6° | 0.6° |
| IR1 | N2 | C6 | C5 | 1.9° | 1.9° |
| IR1 | N2 | C23 | C24 | 91.5° | 91.5° |
| IR1 | N2 | C23 | C6 | 170.0° | 170.0° |
| IR1 | N2 | C6 | O3 | 178.3° | 178.3° |
| IR1 | N2 | C23 | H23 | 29.7° | 29.7° |
| IR1 | N2 | C23 | H24 | 147.3° | 147.3° |
| N1 | C1 | C2 | H16 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 2.3° | 2.3° |
| C1 | N1 | C5 | C4 | 1.0° | 1.0° |
| C1 | N1 | C5 | C6 | 179.2° | 179.2° |
| N1 | C1 | C2 | H17 | 177.7° | 177.8° |
| C5 | N1 | C1 | C2 | 2.5° | 2.5° |
| N1 | C5 | C4 | C6 | 179.8° | 179.8° |
| N1 | C5 | C4 | C3 | 0.7° | 0.7° |
| N1 | C5 | C6 | N2 | 1.3° | 1.3° |
| N1 | C5 | C6 | O3 | 178.9° | 178.9° |
| C5 | N1 | C1 | H16 | 177.5° | 177.5° |
| N1 | C5 | C4 | H18 | 179.3° | 179.3° |
| C1 | C2 | C3 | H17 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 178.2° | 178.2° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C3 | C4 | C5 | 1.1° | 1.1° |
| C2 | C3 | N4 | O4 | 18.9° | 18.9° |
| C2 | C3 | N4 | O5 | 162.9° | 162.9° |
| C2 | C3 | N4 | C4 | 178.4° | 178.4° |
| C3 | C2 | C1 | H16 | 177.7° | 177.7° |
| C2 | C3 | C4 | H18 | 178.9° | 178.9° |
| C5 | C4 | C3 | N4 | 179.6° | 179.6° |
| C5 | C4 | C3 | H18 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 178.9° | 178.9° |
| C4 | C5 | C6 | O3 | 0.9° | 0.9° |
| C6 | C5 | C4 | C3 | 179.1° | 179.1° |
| C5 | C6 | N2 | C23 | 169.9° | 169.9° |
| C5 | C6 | N2 | O3 | 179.8° | 179.8° |
| C6 | C5 | C4 | H18 | 0.9° | 0.9° |
| O4 | N4 | O5 | C3 | 178.1° | 178.1° |
| O4 | N4 | C3 | C4 | 162.7° | 162.7° |
| O5 | N4 | C3 | C4 | 15.5° | 15.5° |
| N4 | C3 | C2 | H17 | 1.9° | 1.8° |
| N4 | C3 | C4 | H18 | 0.4° | 0.4° |
| C4 | C3 | C2 | H17 | 179.9° | 179.9° |
| C10 | S1 | O2 | N3 | 115.4° | 115.4° |
| S1 | C10 | C11 | C9 | 175.7° | 175.7° |
| S1 | C10 | C11 | C12 | 177.0° | 177.0° |
| S1 | C10 | C9 | C8 | 179.5° | 179.5° |
| S1 | C10 | C11 | H19 | 3.0° | 3.0° |
| S1 | C10 | C9 | H21 | 0.5° | 0.5° |
| C10 | S1 | N3 | H27 | 63.7° | 63.7° |
| C10 | S1 | N3 | H28 | 56.3° | 56.3° |
| O2 | S1 | C10 | C11 | 21.5° | 21.5° |
| O2 | S1 | C10 | C9 | 163.0° | 163.0° |
| O2 | S1 | N3 | H27 | 50.3° | 50.3° |
| O2 | S1 | N3 | H28 | 170.3° | 170.3° |
| N3 | S1 | C10 | C11 | 139.5° | 139.5° |
| N3 | S1 | C10 | C9 | 45.1° | 45.1° |
| S1 | N3 | H27 | H28 | 120.0° | 120.0° |
| C10 | C11 | C12 | H19 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 2.1° | 2.1° |
| C11 | C10 | C9 | C8 | 3.6° | 3.6° |
| C10 | C11 | C12 | H20 | 177.9° | 177.9° |
| C11 | C10 | C9 | H21 | 176.4° | 176.4° |
| C9 | C10 | C11 | C12 | 1.3° | 1.3° |
| C10 | C9 | C8 | H21 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 2.7° | 2.7° |
| C9 | C10 | C11 | H19 | 178.8° | 178.8° |
| C10 | C9 | C8 | H22 | 177.3° | 177.3° |
| C11 | C12 | C7 | H20 | 180.0° | 180.0° |
| C11 | C12 | C7 | C8 | 3.2° | 3.2° |
| C11 | C12 | C7 | C24 | 178.9° | 178.9° |
| C12 | C7 | C8 | C9 | 0.7° | 0.7° |
| C12 | C7 | C8 | C24 | 177.9° | 177.9° |
| C12 | C7 | C24 | C23 | 105.6° | 105.6° |
| C7 | C12 | C11 | H19 | 177.8° | 177.8° |
| C12 | C7 | C8 | H22 | 179.3° | 179.3° |
| C12 | C7 | C24 | H25 | 133.3° | 133.3° |
| C12 | C7 | C24 | H26 | 15.5° | 15.5° |
| C9 | C8 | C7 | H22 | 180.0° | 180.0° |
| C9 | C8 | C7 | C24 | 178.6° | 178.6° |
| C8 | C7 | C24 | C23 | 76.6° | 76.6° |
| C8 | C7 | C12 | H20 | 176.8° | 176.8° |
| C7 | C8 | C9 | H21 | 177.3° | 177.2° |
| C8 | C7 | C24 | H25 | 44.6° | 44.6° |
| C8 | C7 | C24 | H26 | 162.3° | 162.3° |
| C24 | C23 | N2 | H23 | 121.2° | 121.2° |
| C24 | C23 | N2 | H24 | 121.2° | 121.2° |
| C23 | C24 | C7 | H25 | 121.1° | 121.1° |
| C23 | C24 | C7 | H26 | 121.1° | 121.1° |
| C24 | C23 | N2 | C6 | 98.5° | 98.5° |
| C24 | C23 | H23 | H24 | 116.1° | 116.1° |
| C23 | C24 | H25 | H26 | 116.5° | 116.5° |
| N2 | C23 | C24 | C7 | 158.1° | 158.1° |
| C23 | N2 | C6 | O3 | 9.8° | 9.8° |
| N2 | C23 | H23 | H24 | 116.1° | 116.1° |
| N2 | C23 | C24 | H25 | 80.7° | 80.7° |
| N2 | C23 | C24 | H26 | 37.0° | 37.0° |
| C24 | C7 | C12 | H20 | 1.1° | 1.1° |
| C24 | C7 | C8 | H22 | 1.4° | 1.4° |
| C7 | C24 | C23 | H23 | 80.6° | 80.6° |
| C7 | C24 | C23 | H24 | 36.9° | 36.9° |
| C7 | C24 | H25 | H26 | 116.5° | 116.5° |
| C6 | N2 | C23 | H23 | 140.3° | 140.3° |
| C6 | N2 | C23 | H24 | 22.7° | 22.7° |
| 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° | 120.0° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
| H16 | C1 | C2 | H17 | 2.3° | 2.3° |
| H19 | C11 | C12 | H20 | 2.2° | 2.2° |
| H21 | C9 | C8 | H22 | 2.7° | 2.8° |
| H23 | C23 | C24 | H25 | 40.5° | 40.5° |
| H23 | C23 | C24 | H26 | 158.3° | 158.3° |
| H24 | C23 | C24 | H25 | 158.0° | 158.0° |
| H24 | C23 | C24 | H26 | 84.2° | 84.2° |
