VKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.43Å | 1.44Å | |
| C13 | C14 | doub | 1.42Å | 1.50Å | Aromatic |
| C13 | C22 | sing | 1.51Å | 1.53Å | |
| C13 | C17 | sing | 1.42Å | 1.48Å | Aromatic |
| C13 | IR1 | sing | 2.18Å | 2.17Å | |
| C14 | C21 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.42Å | 1.49Å | Aromatic |
| C14 | IR1 | sing | 2.18Å | 2.15Å | |
| C15 | C20 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | doub | 1.43Å | 1.48Å | Aromatic |
| C15 | IR1 | sing | 2.17Å | 2.16Å | |
| C16 | C19 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | sing | 1.42Å | 1.49Å | Aromatic |
| C16 | IR1 | sing | 2.17Å | 2.17Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C17 | IR1 | sing | 2.18Å | 2.18Å | |
| IR1 | N1 | sing | 2.14Å | 1.98Å | |
| IR1 | N2 | sing | 2.19Å | 2.08Å | |
| N1 | C1 | doub | 1.34Å | 1.28Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.49Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.47Å | |
| N4 | C3 | sing | 1.37Å | 1.51Å | |
| C3 | C4 | sing | 1.39Å | 1.33Å | Aromatic |
| S1 | C10 | sing | 1.77Å | 1.66Å | |
| S1 | O2 | doub | 1.43Å | 1.43Å | |
| S1 | N3 | sing | 1.60Å | 1.47Å | |
| C10 | C11 | doub | 1.39Å | 1.45Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.46Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C7 | doub | 1.39Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.35Å | Aromatic |
| C23 | C24 | sing | 1.52Å | 1.36Å | |
| C23 | N2 | sing | 1.46Å | 1.42Å | |
| C24 | C7 | sing | 1.51Å | 1.37Å | |
| N2 | C6 | sing | 1.34Å | 1.40Å | |
| C6 | O3 | doub | 1.24Å | 1.23Å | |
| IR1 | CL1 | sing | 2.40Å | 2.45Å | |
| C21 | H1 | sing | 0.97Å | 1.10Å | |
| C21 | H2 | sing | 0.97Å | 1.10Å | |
| C21 | H3 | sing | 0.97Å | 1.10Å | |
| C20 | H4 | sing | 0.97Å | 1.10Å | |
| C20 | H5 | sing | 0.97Å | 1.10Å | |
| C20 | H6 | sing | 0.97Å | 1.10Å | |
| C19 | H7 | sing | 0.97Å | 1.10Å | |
| C19 | H8 | sing | 0.97Å | 1.10Å | |
| C19 | H9 | sing | 0.97Å | 1.10Å | |
| C22 | H10 | sing | 0.97Å | 1.10Å | |
| C22 | H11 | sing | 0.97Å | 1.10Å | |
| C22 | H12 | sing | 0.97Å | 1.10Å | |
| C18 | H13 | sing | 0.97Å | 1.10Å | |
| C18 | H14 | sing | 0.97Å | 1.10Å | |
| C18 | H15 | sing | 0.97Å | 1.10Å | |
| C1 | H16 | sing | 0.94Å | 1.08Å | |
| C2 | H17 | sing | 0.94Å | 1.08Å | |
| N4 | H18 | sing | 0.88Å | 1.00Å | |
| N4 | H19 | sing | 0.88Å | 1.00Å | |
| C4 | H20 | sing | 0.94Å | 1.08Å | |
| C11 | H21 | sing | 0.94Å | 1.08Å | |
| C12 | H22 | sing | 0.94Å | 1.08Å | |
| C9 | H23 | sing | 0.94Å | 1.08Å | |
| C8 | H24 | sing | 0.94Å | 1.08Å | |
| C23 | H25 | sing | 0.98Å | 1.10Å | |
| C23 | H26 | sing | 0.98Å | 1.10Å | |
| C24 | H27 | sing | 0.98Å | 1.10Å | |
| C24 | H28 | sing | 0.98Å | 1.10Å | |
| N3 | H29 | sing | 0.86Å | 1.00Å | |
| N3 | H30 | sing | 0.86Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | C10 | 109.6° | 108.0° |
| O1 | S1 | O2 | 116.4° | 118.6° |
| O1 | S1 | N3 | 105.5° | 107.0° |
| C14 | C13 | C22 | 126.3° | 129.1° |
| C14 | C13 | C17 | 108.7° | 108.0° |
| C14 | C13 | IR1 | 69.0° | 70.7° |
| C13 | C14 | C21 | 128.0° | 127.9° |
| C13 | C14 | C15 | 107.4° | 108.2° |
| C13 | C14 | IR1 | 70.4° | 71.2° |
| C22 | C13 | C17 | 125.0° | 122.9° |
| C22 | C13 | IR1 | 127.2° | 126.1° |
| C13 | C22 | H10 | 109.5° | 109.9° |
| C13 | C22 | H11 | 109.5° | 110.3° |
| C13 | C22 | H12 | 109.5° | 109.5° |
| C17 | C13 | IR1 | 70.5° | 71.0° |
| C13 | C17 | C16 | 106.9° | 108.2° |
| C13 | C17 | C18 | 125.5° | 124.4° |
| C13 | C17 | IR1 | 69.7° | 71.1° |
| C13 | IR1 | C14 | 40.6° | 38.1° |
| C13 | IR1 | C15 | 67.7° | 63.8° |
| C13 | IR1 | C16 | 66.6° | 63.7° |
| C13 | IR1 | C17 | 39.7° | 37.9° |
| C13 | IR1 | N1 | 165.2° | 163.0° |
| C13 | IR1 | N2 | 97.3° | 109.2° |
| C13 | IR1 | CL1 | 117.0° | 115.3° |
| C21 | C14 | C15 | 124.6° | 123.9° |
| C21 | C14 | IR1 | 126.6° | 124.1° |
| C14 | C21 | H1 | 109.5° | 109.9° |
| C14 | C21 | H2 | 109.4° | 110.4° |
| C14 | C21 | H3 | 109.5° | 109.5° |
| C15 | C14 | IR1 | 70.0° | 70.7° |
| C14 | C15 | C20 | 126.9° | 123.0° |
| C14 | C15 | C16 | 107.5° | 107.9° |
| C14 | C15 | IR1 | 69.5° | 71.2° |
| C14 | IR1 | C15 | 40.5° | 38.1° |
| C14 | IR1 | C16 | 67.3° | 63.8° |
| C14 | IR1 | C17 | 68.0° | 63.6° |
| C14 | IR1 | N1 | 124.7° | 125.1° |
| C14 | IR1 | N2 | 98.6° | 109.4° |
| C14 | IR1 | CL1 | 157.6° | 152.2° |
| C20 | C15 | C16 | 125.6° | 129.1° |
| C20 | C15 | IR1 | 127.6° | 123.3° |
| C15 | C20 | H4 | 109.5° | 110.3° |
| C15 | C20 | H5 | 109.5° | 109.8° |
| C15 | C20 | H6 | 109.5° | 109.7° |
| C16 | C15 | IR1 | 70.4° | 71.0° |
| C15 | C16 | C19 | 123.5° | 126.7° |
| C15 | C16 | C17 | 109.6° | 107.8° |
| C15 | C16 | IR1 | 69.7° | 70.7° |
| C15 | IR1 | C16 | 39.9° | 38.3° |
| C15 | IR1 | C17 | 67.8° | 63.9° |
| C15 | IR1 | N1 | 99.5° | 100.8° |
| C15 | IR1 | N2 | 132.5° | 137.7° |
| C15 | IR1 | CL1 | 142.8° | 136.8° |
| C19 | C16 | C17 | 126.9° | 125.5° |
| C19 | C16 | IR1 | 127.2° | 123.5° |
| C16 | C19 | H7 | 109.5° | 110.0° |
| C16 | C19 | H8 | 109.5° | 110.0° |
| C16 | C19 | H9 | 109.5° | 109.5° |
| C17 | C16 | IR1 | 70.6° | 71.2° |
| C16 | C17 | C18 | 127.6° | 127.5° |
| C16 | C17 | IR1 | 69.5° | 70.6° |
| C16 | IR1 | C17 | 40.0° | 38.1° |
| C16 | IR1 | N1 | 108.8° | 109.4° |
| C16 | IR1 | N2 | 163.6° | 172.6° |
| C16 | IR1 | CL1 | 105.2° | 99.9° |
| C18 | C17 | IR1 | 128.1° | 124.8° |
| C17 | C18 | H13 | 109.5° | 110.4° |
| C17 | C18 | H14 | 109.5° | 110.0° |
| C17 | C18 | H15 | 109.5° | 109.6° |
| C17 | IR1 | N1 | 143.8° | 143.8° |
| C17 | IR1 | N2 | 128.3° | 137.3° |
| C17 | IR1 | CL1 | 92.5° | 89.5° |
| N1 | IR1 | N2 | 85.9° | 76.8° |
| IR1 | N1 | C1 | 130.0° | 126.4° |
| IR1 | N1 | C5 | 111.1° | 115.6° |
| N1 | IR1 | CL1 | 77.6° | 80.6° |
| IR1 | N2 | C23 | 140.0° | 123.4° |
| IR1 | N2 | C6 | 108.0° | 114.9° |
| N2 | IR1 | CL1 | 84.7° | 85.1° |
| C1 | N1 | C5 | 118.9° | 117.5° |
| N1 | C1 | C2 | 121.3° | 123.8° |
| N1 | C1 | H16 | 119.4° | 118.4° |
| N1 | C5 | C4 | 119.5° | 122.4° |
| N1 | C5 | C6 | 117.1° | 116.9° |
| C1 | C2 | C3 | 124.4° | 119.1° |
| C2 | C1 | H16 | 119.4° | 117.8° |
| C1 | C2 | H17 | 117.8° | 120.6° |
| C2 | C3 | N4 | 122.5° | 121.6° |
| C2 | C3 | C4 | 119.2° | 117.6° |
| C3 | C2 | H17 | 117.8° | 120.3° |
| C4 | C5 | C6 | 123.3° | 120.7° |
| C5 | C4 | C3 | 116.7° | 119.5° |
| C5 | C4 | H20 | 121.6° | 120.7° |
| C5 | C6 | N2 | 117.6° | 115.3° |
| C5 | C6 | O3 | 115.6° | 120.1° |
| N4 | C3 | C4 | 118.4° | 120.8° |
| C3 | N4 | H18 | 109.5° | 120.4° |
| C3 | N4 | H19 | 109.4° | 120.3° |
| C3 | C4 | H20 | 121.6° | 119.7° |
| C10 | S1 | O2 | 106.2° | 107.8° |
| C10 | S1 | N3 | 114.3° | 108.0° |
| S1 | C10 | C11 | 122.3° | 119.9° |
| S1 | C10 | C9 | 123.5° | 120.1° |
| O2 | S1 | N3 | 105.2° | 107.0° |
| S1 | N3 | H29 | 109.5° | 113.4° |
| S1 | N3 | H30 | 109.5° | 113.4° |
| C11 | C10 | C9 | 114.2° | 120.0° |
| C10 | C11 | C12 | 119.9° | 119.6° |
| C10 | C11 | H21 | 120.0° | 120.3° |
| C10 | C9 | C8 | 121.5° | 119.6° |
| C10 | C9 | H23 | 119.2° | 120.4° |
| C11 | C12 | C7 | 122.4° | 121.5° |
| C12 | C11 | H21 | 120.0° | 120.1° |
| C11 | C12 | H22 | 118.8° | 119.2° |
| C12 | C7 | C8 | 119.8° | 117.8° |
| C12 | C7 | C24 | 121.9° | 121.3° |
| C7 | C12 | H22 | 118.8° | 119.3° |
| C9 | C8 | C7 | 122.0° | 121.6° |
| C8 | C9 | H23 | 119.2° | 120.1° |
| C9 | C8 | H24 | 119.0° | 119.1° |
| C8 | C7 | C24 | 118.3° | 120.9° |
| C7 | C8 | H24 | 119.0° | 119.3° |
| C24 | C23 | N2 | 119.8° | 111.8° |
| C23 | C24 | C7 | 121.8° | 114.0° |
| C24 | C23 | H25 | 106.8° | 109.3° |
| C24 | C23 | H26 | 106.8° | 109.5° |
| C23 | C24 | H27 | 106.3° | 108.7° |
| C23 | C24 | H28 | 106.3° | 108.5° |
| C23 | N2 | C6 | 111.4° | 121.5° |
| N2 | C23 | H25 | 106.8° | 109.5° |
| N2 | C23 | H26 | 106.8° | 109.4° |
| C7 | C24 | H27 | 106.3° | 109.0° |
| C7 | C24 | H28 | 106.3° | 109.2° |
| N2 | C6 | O3 | 126.7° | 124.7° |
| H1 | C21 | H2 | 109.4° | 108.7° |
| H1 | C21 | H3 | 109.5° | 109.2° |
| H2 | C21 | H3 | 109.5° | 109.1° |
| H4 | C20 | H5 | 109.5° | 108.7° |
| H4 | C20 | H6 | 109.4° | 109.1° |
| H5 | C20 | H6 | 109.5° | 109.3° |
| H7 | C19 | H8 | 109.4° | 108.7° |
| H7 | C19 | H9 | 109.5° | 109.3° |
| H8 | C19 | H9 | 109.5° | 109.3° |
| H10 | C22 | H11 | 109.5° | 108.7° |
| H10 | C22 | H12 | 109.5° | 109.2° |
| H11 | C22 | H12 | 109.5° | 109.2° |
| H13 | C18 | H14 | 109.5° | 108.4° |
| H13 | C18 | H15 | 109.5° | 109.1° |
| H14 | C18 | H15 | 109.4° | 109.3° |
| H18 | N4 | H19 | 109.5° | 119.3° |
| H25 | C23 | H26 | 109.5° | 107.2° |
| H27 | C24 | H28 | 109.5° | 107.4° |
| H29 | N3 | H30 | 109.5° | 116.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | C10 | O2 | 126.4° | 129.2° |
| O1 | S1 | C10 | N3 | 118.1° | 115.5° |
| O1 | S1 | O2 | N3 | 116.3° | 121.0° |
| O1 | S1 | C10 | C11 | 110.8° | 157.8° |
| O1 | S1 | C10 | C9 | 68.4° | 22.9° |
| O1 | S1 | N3 | H29 | 180.0° | 60.0° |
| O1 | S1 | N3 | H30 | 60.0° | 164.5° |
| C14 | C13 | C22 | C17 | 178.9° | 176.7° |
| C14 | C13 | C22 | IR1 | 89.9° | 93.7° |
| C14 | C13 | C17 | IR1 | 58.6° | 61.4° |
| C13 | C14 | C21 | C15 | 177.5° | 179.6° |
| C13 | C14 | C21 | IR1 | 92.8° | 91.9° |
| C13 | C14 | C15 | IR1 | 60.8° | 61.7° |
| C13 | C14 | C15 | C20 | 177.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.3° | 0.2° |
| C14 | C13 | C17 | C16 | 1.2° | 0.1° |
| C13 | C14 | IR1 | C16 | 80.1° | 80.1° |
| C14 | C13 | C17 | C18 | 178.4° | 178.8° |
| C14 | C13 | IR1 | N1 | 7.2° | 10.9° |
| C14 | C13 | IR1 | N2 | 94.7° | 97.2° |
| C14 | C13 | IR1 | CL1 | 177.6° | 169.1° |
| C13 | C14 | C21 | H1 | 180.0° | 127.3° |
| C13 | C14 | C21 | H2 | 60.0° | 7.3° |
| C13 | C14 | C21 | H3 | 60.0° | 112.7° |
| C14 | C13 | C22 | H10 | 180.0° | 131.2° |
| C14 | C13 | C22 | H11 | 60.0° | 11.3° |
| C14 | C13 | C22 | H12 | 60.0° | 108.8° |
| C22 | C13 | C17 | IR1 | 122.3° | 121.3° |
| C22 | C13 | C14 | C21 | 0.2° | 2.3° |
| C22 | C13 | C14 | C15 | 178.1° | 177.3° |
| C22 | C13 | IR1 | C15 | 158.7° | 162.2° |
| C22 | C13 | C17 | C16 | 177.8° | 177.5° |
| C22 | C13 | IR1 | C16 | 157.9° | 154.9° |
| C22 | C13 | C17 | C18 | 0.7° | 1.5° |
| C22 | C13 | IR1 | N1 | 127.5° | 135.7° |
| C22 | C13 | IR1 | N2 | 25.6° | 27.6° |
| C22 | C13 | IR1 | CL1 | 62.1° | 66.1° |
| C13 | C22 | H10 | H11 | 120.0° | 120.8° |
| C13 | C22 | H10 | H12 | 120.0° | 120.1° |
| C13 | C22 | H11 | H12 | 120.0° | 120.3° |
| C17 | C13 | C14 | C21 | 178.8° | 179.4° |
| C17 | C13 | C14 | C15 | 1.0° | 0.2° |
| C13 | C17 | C16 | C15 | 1.0° | 0.0° |
| C13 | C17 | IR1 | C15 | 81.3° | 80.2° |
| C13 | C17 | C16 | C19 | 177.5° | 179.8° |
| C13 | C17 | C16 | C18 | 177.1° | 178.9° |
| C13 | C17 | C16 | IR1 | 60.0° | 61.6° |
| C13 | C17 | C18 | IR1 | 91.0° | 89.9° |
| C17 | C13 | IR1 | N1 | 112.8° | 106.9° |
| C17 | C13 | IR1 | N2 | 145.3° | 145.0° |
| C17 | C13 | IR1 | CL1 | 57.6° | 51.3° |
| C17 | C13 | C22 | H10 | 1.1° | 52.1° |
| C17 | C13 | C22 | H11 | 118.9° | 171.9° |
| C17 | C13 | C22 | H12 | 121.1° | 67.9° |
| C13 | C17 | C18 | H13 | 180.0° | 167.6° |
| C13 | C17 | C18 | H14 | 60.0° | 48.0° |
| C13 | C17 | C18 | H15 | 60.0° | 72.1° |
| C13 | IR1 | C15 | C20 | 159.9° | 155.2° |
| C13 | IR1 | C16 | C15 | 82.6° | 80.3° |
| C13 | IR1 | C15 | N1 | 172.3° | 172.4° |
| C13 | IR1 | C15 | N2 | 79.1° | 90.3° |
| C13 | IR1 | C15 | CL1 | 105.8° | 99.9° |
| C13 | IR1 | C16 | C19 | 160.0° | 157.9° |
| C13 | IR1 | C16 | N1 | 165.0° | 163.1° |
| C13 | IR1 | C16 | N2 | 12.2° | 18.3° |
| C13 | IR1 | C16 | CL1 | 113.3° | 113.4° |
| C13 | IR1 | N1 | N2 | 103.4° | 112.8° |
| C13 | IR1 | N1 | CL1 | 171.2° | 160.1° |
| C13 | IR1 | N2 | CL1 | 116.6° | 115.1° |
| C13 | IR1 | N1 | C1 | 75.1° | 69.3° |
| C13 | IR1 | N1 | C5 | 106.4° | 119.7° |
| C13 | IR1 | N2 | C23 | 19.8° | 16.8° |
| C13 | IR1 | N2 | C6 | 169.9° | 168.7° |
| IR1 | C13 | C22 | H10 | 90.1° | 37.5° |
| IR1 | C13 | C22 | H11 | 149.9° | 82.4° |
| IR1 | C13 | C22 | H12 | 29.9° | 157.5° |
| C21 | C14 | C15 | IR1 | 121.3° | 118.7° |
| C21 | C14 | C15 | C20 | 0.9° | 0.5° |
| C21 | C14 | C15 | C16 | 178.3° | 179.4° |
| C21 | C14 | IR1 | C16 | 156.6° | 156.4° |
| C21 | C14 | IR1 | C17 | 160.0° | 160.9° |
| C21 | C14 | IR1 | N1 | 58.9° | 60.3° |
| C21 | C14 | IR1 | N2 | 32.1° | 26.9° |
| C21 | C14 | IR1 | CL1 | 129.0° | 145.0° |
| C14 | C21 | H1 | H2 | 120.0° | 120.9° |
| C14 | C21 | H1 | H3 | 120.0° | 120.2° |
| C14 | C21 | H2 | H3 | 120.0° | 120.4° |
| C14 | C15 | C20 | C16 | 176.9° | 179.9° |
| C14 | C15 | C20 | IR1 | 91.4° | 88.2° |
| C14 | C15 | C16 | IR1 | 59.9° | 62.1° |
| C14 | C15 | C16 | C19 | 178.2° | 179.9° |
| C14 | C15 | C16 | C17 | 0.4° | 0.2° |
| C14 | C15 | IR1 | C17 | 81.6° | 79.8° |
| C15 | C14 | IR1 | N1 | 59.9° | 58.2° |
| C15 | C14 | IR1 | N2 | 150.9° | 145.4° |
| C15 | C14 | IR1 | CL1 | 112.2° | 96.5° |
| C15 | C14 | C21 | H1 | 2.5° | 52.3° |
| C15 | C14 | C21 | H2 | 122.5° | 172.2° |
| C15 | C14 | C21 | H3 | 117.5° | 67.7° |
| C14 | C15 | C20 | H4 | 180.0° | 176.3° |
| C14 | C15 | C20 | H5 | 60.0° | 56.6° |
| C14 | C15 | C20 | H6 | 60.0° | 63.5° |
| C14 | IR1 | C16 | C19 | 155.6° | 159.4° |
| C14 | IR1 | C17 | C16 | 80.5° | 80.4° |
| C14 | IR1 | C16 | N1 | 120.6° | 120.4° |
| C14 | IR1 | C16 | N2 | 32.1° | 24.4° |
| C14 | IR1 | C16 | CL1 | 157.6° | 156.1° |
| C14 | IR1 | C17 | C18 | 157.3° | 156.8° |
| C14 | IR1 | C17 | N1 | 119.1° | 114.1° |
| C14 | IR1 | C17 | N2 | 83.5° | 90.5° |
| C14 | IR1 | C17 | CL1 | 168.7° | 172.7° |
| C14 | IR1 | N1 | N2 | 97.7° | 104.6° |
| C14 | IR1 | N1 | CL1 | 176.9° | 168.3° |
| C14 | IR1 | N2 | CL1 | 157.6° | 155.6° |
| C14 | IR1 | N1 | C1 | 80.8° | 77.6° |
| C14 | IR1 | N1 | C5 | 100.7° | 111.5° |
| C14 | IR1 | N2 | C23 | 60.8° | 57.3° |
| C14 | IR1 | N2 | C6 | 128.9° | 128.2° |
| IR1 | C14 | C21 | H1 | 87.2° | 140.8° |
| IR1 | C14 | C21 | H2 | 32.8° | 99.3° |
| IR1 | C14 | C21 | H3 | 152.8° | 20.8° |
| C20 | C15 | C16 | IR1 | 122.7° | 118.0° |
| C20 | C15 | C16 | C19 | 0.8° | 0.1° |
| C20 | C15 | C16 | C17 | 177.8° | 179.9° |
| C20 | C15 | IR1 | C17 | 157.0° | 162.5° |
| C20 | C15 | IR1 | N1 | 12.5° | 17.2° |
| C20 | C15 | IR1 | N2 | 80.8° | 64.9° |
| C20 | C15 | IR1 | CL1 | 94.4° | 104.9° |
| C15 | C20 | H4 | H5 | 120.0° | 120.4° |
| C15 | C20 | H4 | H6 | 120.0° | 120.5° |
| C15 | C20 | H5 | H6 | 120.0° | 120.3° |
| C15 | C16 | C19 | C17 | 178.4° | 179.7° |
| C15 | C16 | C19 | IR1 | 88.9° | 89.9° |
| C15 | C16 | C17 | IR1 | 59.0° | 61.5° |
| C15 | C16 | C17 | C18 | 178.1° | 178.9° |
| C16 | C15 | IR1 | N1 | 107.9° | 107.7° |
| C16 | C15 | IR1 | N2 | 158.8° | 170.2° |
| C16 | C15 | IR1 | CL1 | 26.0° | 20.0° |
| C16 | C15 | C20 | H4 | 3.2° | 3.6° |
| C16 | C15 | C20 | H5 | 123.2° | 123.3° |
| C16 | C15 | C20 | H6 | 116.8° | 116.5° |
| C15 | C16 | C19 | H7 | 180.0° | 146.6° |
| C15 | C16 | C19 | H8 | 60.0° | 26.8° |
| C15 | C16 | C19 | H9 | 60.0° | 93.3° |
| C15 | IR1 | C17 | C18 | 158.9° | 160.5° |
| C15 | IR1 | C17 | N1 | 75.2° | 71.5° |
| C15 | IR1 | C17 | N2 | 127.3° | 133.2° |
| C15 | IR1 | C17 | CL1 | 147.5° | 144.7° |
| C15 | IR1 | N1 | N2 | 132.4° | 136.8° |
| C15 | IR1 | N1 | CL1 | 142.2° | 136.1° |
| C15 | IR1 | N2 | CL1 | 177.0° | 173.0° |
| C15 | IR1 | N1 | C1 | 46.1° | 45.3° |
| C15 | IR1 | N1 | C5 | 135.5° | 143.7° |
| C15 | IR1 | N2 | C23 | 86.1° | 88.7° |
| C15 | IR1 | N2 | C6 | 103.6° | 96.8° |
| IR1 | C15 | C20 | H4 | 88.6° | 95.5° |
| IR1 | C15 | C20 | H5 | 31.5° | 144.8° |
| IR1 | C15 | C20 | H6 | 151.5° | 24.7° |
| C19 | C16 | C17 | IR1 | 122.5° | 118.3° |
| C19 | C16 | C17 | C18 | 0.4° | 1.3° |
| C19 | C16 | IR1 | N1 | 35.0° | 39.0° |
| C19 | C16 | IR1 | N2 | 172.2° | 176.2° |
| C19 | C16 | IR1 | CL1 | 46.7° | 44.4° |
| C16 | C19 | H7 | H8 | 120.0° | 120.5° |
| C16 | C19 | H7 | H9 | 120.0° | 120.3° |
| C16 | C19 | H8 | H9 | 120.0° | 120.3° |
| C16 | C17 | C18 | IR1 | 92.4° | 91.4° |
| C17 | C16 | IR1 | N1 | 157.1° | 159.7° |
| C17 | C16 | IR1 | N2 | 50.2° | 55.5° |
| C17 | C16 | IR1 | CL1 | 75.3° | 76.2° |
| C17 | C16 | C19 | H7 | 1.7° | 33.7° |
| C17 | C16 | C19 | H8 | 121.6° | 153.4° |
| C17 | C16 | C19 | H9 | 118.4° | 86.4° |
| C16 | C17 | C18 | H13 | 3.4° | 13.6° |
| C16 | C17 | C18 | H14 | 116.6° | 133.2° |
| C16 | C17 | C18 | H15 | 123.5° | 106.6° |
| C16 | IR1 | N1 | N2 | 172.5° | 175.6° |
| C16 | IR1 | N1 | CL1 | 102.0° | 97.3° |
| C16 | IR1 | N2 | CL1 | 127.9° | 132.5° |
| C16 | IR1 | N1 | C1 | 5.9° | 6.5° |
| C16 | IR1 | N1 | C5 | 175.6° | 177.5° |
| C16 | IR1 | N2 | C23 | 31.1° | 34.2° |
| C16 | IR1 | N2 | C6 | 158.6° | 151.3° |
| IR1 | C16 | C19 | H7 | 91.0° | 123.6° |
| IR1 | C16 | C19 | H8 | 28.9° | 116.7° |
| IR1 | C16 | C19 | H9 | 148.9° | 3.4° |
| C18 | C17 | IR1 | N1 | 83.7° | 89.0° |
| C18 | C17 | IR1 | N2 | 73.8° | 66.3° |
| C18 | C17 | IR1 | CL1 | 11.4° | 15.8° |
| C17 | C18 | H13 | H14 | 120.0° | 120.5° |
| C17 | C18 | H13 | H15 | 120.0° | 120.5° |
| C17 | C18 | H14 | H15 | 120.0° | 120.3° |
| C17 | IR1 | N1 | N2 | 162.4° | 163.1° |
| C17 | IR1 | N1 | CL1 | 77.0° | 76.0° |
| C17 | IR1 | N2 | CL1 | 89.0° | 83.8° |
| C17 | IR1 | N1 | C1 | 19.1° | 14.8° |
| C17 | IR1 | N1 | C5 | 159.4° | 156.2° |
| C17 | IR1 | N2 | C23 | 7.9° | 14.5° |
| C17 | IR1 | N2 | C6 | 162.5° | 160.1° |
| IR1 | C17 | C18 | H13 | 88.9° | 77.7° |
| IR1 | C17 | C18 | H14 | 151.0° | 41.9° |
| IR1 | C17 | C18 | H15 | 31.1° | 162.0° |
| N1 | IR1 | N2 | CL1 | 77.9° | 81.5° |
| IR1 | N1 | C1 | C5 | 178.4° | 170.8° |
| IR1 | N1 | C1 | C2 | 177.9° | 170.9° |
| IR1 | N1 | C5 | C4 | 178.3° | 171.4° |
| IR1 | N1 | C5 | C6 | 1.2° | 7.5° |
| N1 | IR1 | N2 | C23 | 174.7° | 179.8° |
| N1 | IR1 | N2 | C6 | 4.4° | 5.3° |
| IR1 | N1 | C1 | H16 | 2.1° | 9.6° |
| N2 | IR1 | N1 | C1 | 178.5° | 177.9° |
| N2 | IR1 | N1 | C5 | 3.1° | 6.9° |
| IR1 | N2 | C6 | C5 | 4.9° | 3.1° |
| IR1 | N2 | C23 | C24 | 98.4° | 101.3° |
| IR1 | N2 | C23 | C6 | 170.1° | 174.2° |
| IR1 | N2 | C6 | O3 | 178.8° | 176.6° |
| IR1 | N2 | C23 | H25 | 23.1° | 137.4° |
| IR1 | N2 | C23 | H26 | 140.2° | 20.2° |
| N1 | C1 | C2 | H16 | 180.0° | 179.5° |
| N1 | C1 | C2 | C3 | 0.2° | 0.4° |
| C1 | N1 | C5 | C4 | 0.4° | 0.4° |
| C1 | N1 | C5 | C6 | 179.8° | 179.4° |
| C1 | N1 | IR1 | CL1 | 96.1° | 90.8° |
| N1 | C1 | C2 | H17 | 179.8° | 179.8° |
| C5 | N1 | C1 | C2 | 0.5° | 0.1° |
| N1 | C5 | C4 | C6 | 179.5° | 178.9° |
| N1 | C5 | C4 | C3 | 0.6° | 0.6° |
| N1 | C5 | C6 | N2 | 2.8° | 2.9° |
| N1 | C5 | C6 | O3 | 179.4° | 177.4° |
| C5 | N1 | IR1 | CL1 | 82.4° | 80.2° |
| C5 | N1 | C1 | H16 | 179.5° | 179.6° |
| N1 | C5 | C4 | H20 | 179.4° | 179.7° |
| C1 | C2 | C3 | H17 | 180.0° | 179.8° |
| C1 | C2 | C3 | N4 | 179.6° | 179.8° |
| C1 | C2 | C3 | C4 | 1.2° | 0.1° |
| C2 | C3 | C4 | C5 | 1.3° | 0.3° |
| C2 | C3 | N4 | C4 | 178.4° | 180.0° |
| C3 | C2 | C1 | H16 | 179.8° | 179.8° |
| C2 | C3 | N4 | H18 | 180.0° | 180.0° |
| C2 | C3 | N4 | H19 | 60.0° | 0.0° |
| C2 | C3 | C4 | H20 | 178.7° | 180.0° |
| C5 | C4 | C3 | N4 | 179.8° | 179.7° |
| C5 | C4 | C3 | H20 | 180.0° | 179.7° |
| C4 | C5 | C6 | N2 | 177.7° | 176.1° |
| C4 | C5 | C6 | O3 | 1.1° | 3.7° |
| C6 | C5 | C4 | C3 | 178.9° | 179.5° |
| C5 | C6 | N2 | C23 | 178.3° | 177.7° |
| C5 | C6 | N2 | O3 | 176.2° | 179.7° |
| C6 | C5 | C4 | H20 | 1.1° | 0.8° |
| N4 | C3 | C2 | H17 | 0.4° | 0.0° |
| C3 | N4 | H18 | H19 | 120.0° | 180.0° |
| N4 | C3 | C4 | H20 | 0.2° | 0.1° |
| C4 | C3 | C2 | H17 | 178.8° | 180.0° |
| C4 | C3 | N4 | H18 | 1.6° | 0.0° |
| C4 | C3 | N4 | H19 | 118.4° | 180.0° |
| C10 | S1 | O2 | N3 | 121.5° | 116.0° |
| S1 | C10 | C11 | C9 | 179.3° | 179.3° |
| S1 | C10 | C11 | C12 | 178.3° | 179.9° |
| S1 | C10 | C9 | C8 | 178.0° | 179.8° |
| S1 | C10 | C11 | H21 | 1.6° | 0.5° |
| S1 | C10 | C9 | H23 | 1.9° | 0.4° |
| C10 | S1 | N3 | H29 | 59.6° | 56.2° |
| C10 | S1 | N3 | H30 | 60.4° | 79.3° |
| O2 | S1 | C10 | C11 | 15.6° | 28.6° |
| O2 | S1 | C10 | C9 | 165.1° | 152.1° |
| O2 | S1 | N3 | H29 | 56.5° | 172.0° |
| O2 | S1 | N3 | H30 | 176.5° | 36.5° |
| N3 | S1 | C10 | C11 | 131.1° | 86.7° |
| N3 | S1 | C10 | C9 | 49.7° | 92.6° |
| S1 | N3 | H29 | H30 | 120.0° | 134.1° |
| C10 | C11 | C12 | H21 | 180.0° | 179.5° |
| C10 | C11 | C12 | C7 | 3.8° | 0.5° |
| C11 | C10 | C9 | C8 | 2.6° | 0.5° |
| C10 | C11 | C12 | H22 | 176.2° | 179.9° |
| C11 | C10 | C9 | H23 | 177.4° | 179.7° |
| C9 | C10 | C11 | C12 | 1.0° | 0.6° |
| C10 | C9 | C8 | H23 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 3.8° | 0.3° |
| C9 | C10 | C11 | H21 | 179.0° | 179.8° |
| C10 | C9 | C8 | H24 | 176.2° | 179.8° |
| C11 | C12 | C7 | H22 | 180.0° | 179.6° |
| C11 | C12 | C7 | C8 | 2.9° | 0.3° |
| C11 | C12 | C7 | C24 | 178.6° | 180.0° |
| C12 | C7 | C8 | C9 | 1.0° | 0.2° |
| C12 | C7 | C8 | C24 | 178.6° | 179.7° |
| C12 | C7 | C24 | C23 | 80.2° | 83.8° |
| C7 | C12 | C11 | H21 | 176.3° | 179.9° |
| C12 | C7 | C8 | H24 | 179.0° | 179.9° |
| C12 | C7 | C24 | H27 | 158.1° | 37.7° |
| C12 | C7 | C24 | H28 | 41.5° | 154.7° |
| C9 | C8 | C7 | H24 | 180.0° | 179.9° |
| C9 | C8 | C7 | C24 | 177.5° | 179.9° |
| C8 | C7 | C24 | C23 | 101.3° | 96.5° |
| C8 | C7 | C12 | H22 | 177.1° | 179.9° |
| C7 | C8 | C9 | H23 | 176.3° | 179.9° |
| C8 | C7 | C24 | H27 | 20.5° | 141.9° |
| C8 | C7 | C24 | H28 | 137.1° | 25.0° |
| C24 | C23 | N2 | H25 | 121.4° | 121.3° |
| C24 | C23 | N2 | H26 | 121.4° | 121.5° |
| C23 | C24 | C7 | H27 | 121.7° | 121.6° |
| C23 | C24 | C7 | H28 | 121.7° | 121.4° |
| C24 | C23 | N2 | C6 | 91.5° | 84.5° |
| C24 | C23 | H25 | H26 | 115.3° | 118.5° |
| C23 | C24 | H27 | H28 | 114.5° | 117.1° |
| N2 | C23 | C24 | C7 | 139.3° | 159.2° |
| C23 | N2 | C6 | O3 | 5.5° | 2.0° |
| C23 | N2 | IR1 | CL1 | 96.9° | 98.3° |
| N2 | C23 | H25 | H26 | 115.4° | 118.6° |
| N2 | C23 | C24 | H27 | 99.0° | 37.4° |
| N2 | C23 | C24 | H28 | 17.6° | 79.0° |
| C24 | C7 | C12 | H22 | 1.4° | 0.4° |
| C24 | C7 | C8 | H24 | 2.4° | 0.2° |
| C7 | C24 | C23 | H25 | 99.3° | 37.8° |
| C7 | C24 | C23 | H26 | 17.8° | 79.4° |
| C7 | C24 | H27 | H28 | 114.4° | 118.1° |
| C6 | N2 | IR1 | CL1 | 73.5° | 76.2° |
| C6 | N2 | C23 | H25 | 147.0° | 36.8° |
| C6 | N2 | C23 | H26 | 29.9° | 154.0° |
| H1 | C21 | H2 | H3 | 120.0° | 119.0° |
| H4 | C20 | H5 | H6 | 120.0° | 119.0° |
| H7 | C19 | H8 | H9 | 120.0° | 119.2° |
| H10 | C22 | H11 | H12 | 120.0° | 119.1° |
| H13 | C18 | H14 | H15 | 120.0° | 118.9° |
| H16 | C1 | C2 | H17 | 0.2° | 0.4° |
| H21 | C11 | C12 | H22 | 3.8° | 0.3° |
| H23 | C9 | C8 | H24 | 3.7° | 0.0° |
| H25 | C23 | C24 | H27 | 22.5° | 84.0° |
| H25 | C23 | C24 | H28 | 139.0° | 159.6° |
| H26 | C23 | C24 | H27 | 139.6° | 158.9° |
| H26 | C23 | C24 | H28 | 103.9° | 42.5° |
