J0N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.37Å | 1.36Å | Aromatic |
| C1 | N1 | sing | 1.34Å | 1.32Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.49Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.46Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.34Å | Aromatic |
| N1 | C5 | doub | 1.33Å | 1.43Å | Aromatic |
| N1 | IR1 | sing | 2.13Å | 2.05Å | |
| C5 | C6 | sing | 1.51Å | 1.48Å | |
| C10 | C9 | sing | 1.39Å | 1.47Å | Aromatic |
| C10 | S1 | sing | 1.77Å | 1.69Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C24 | sing | 1.51Å | 1.47Å | |
| C6 | N2 | sing | 1.34Å | 1.39Å | |
| C6 | O3 | doub | 1.24Å | 1.27Å | |
| O1 | S1 | doub | 1.43Å | 1.45Å | |
| C13 | C14 | doub | 1.42Å | 1.51Å | Aromatic |
| C13 | C22 | sing | 1.50Å | 1.53Å | |
| C13 | C17 | sing | 1.42Å | 1.46Å | Aromatic |
| C13 | IR1 | sing | 2.18Å | 2.11Å | |
| C14 | C21 | sing | 1.51Å | 1.54Å | |
| C14 | C15 | sing | 1.42Å | 1.48Å | Aromatic |
| C14 | IR1 | sing | 2.18Å | 2.09Å | |
| C15 | C20 | sing | 1.51Å | 1.59Å | |
| C15 | C16 | doub | 1.43Å | 1.45Å | Aromatic |
| C15 | IR1 | sing | 2.17Å | 2.14Å | |
| C16 | C19 | sing | 1.51Å | 1.48Å | |
| C16 | C17 | sing | 1.42Å | 1.46Å | Aromatic |
| C16 | IR1 | sing | 2.17Å | 2.16Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | IR1 | sing | 2.18Å | 2.13Å | |
| IR1 | N2 | sing | 2.18Å | 2.06Å | |
| S1 | O2 | doub | 1.43Å | 1.47Å | |
| S1 | N3 | sing | 1.60Å | 1.57Å | |
| C23 | C24 | sing | 1.52Å | 1.40Å | |
| C23 | N2 | sing | 1.46Å | 1.54Å | |
| IR1 | CL1 | sing | 2.40Å | 2.42Å | |
| C1 | H1 | sing | 0.94Å | 1.08Å | |
| C3 | H2 | sing | 0.94Å | 1.08Å | |
| C4 | H3 | sing | 0.93Å | 1.08Å | |
| C11 | H4 | sing | 0.94Å | 1.08Å | |
| C2 | H5 | sing | 0.94Å | 1.08Å | |
| C9 | H6 | sing | 0.94Å | 1.08Å | |
| C8 | H7 | sing | 0.94Å | 1.08Å | |
| C21 | H8 | sing | 0.97Å | 1.10Å | |
| C21 | H9 | sing | 0.97Å | 1.10Å | |
| C21 | H10 | sing | 0.97Å | 1.10Å | |
| C20 | H11 | sing | 0.97Å | 1.10Å | |
| C20 | H12 | sing | 0.97Å | 1.10Å | |
| C20 | H13 | sing | 0.97Å | 1.10Å | |
| C19 | H14 | sing | 0.97Å | 1.10Å | |
| C19 | H15 | sing | 0.97Å | 1.10Å | |
| C19 | H16 | sing | 0.97Å | 1.10Å | |
| C22 | H17 | sing | 0.97Å | 1.10Å | |
| C22 | H18 | sing | 0.97Å | 1.10Å | |
| C22 | H19 | sing | 0.97Å | 1.10Å | |
| C18 | H20 | sing | 0.97Å | 1.10Å | |
| C18 | H21 | sing | 0.97Å | 1.10Å | |
| C18 | H22 | sing | 0.97Å | 1.10Å | |
| C12 | H23 | sing | 0.94Å | 1.08Å | |
| C23 | H24 | sing | 0.98Å | 1.10Å | |
| C23 | H25 | sing | 0.98Å | 1.10Å | |
| C24 | H26 | sing | 0.98Å | 1.10Å | |
| C24 | H27 | sing | 0.98Å | 1.10Å | |
| N3 | H28 | sing | 0.86Å | 1.00Å | |
| N3 | H29 | sing | 0.86Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 121.0° | 124.0° |
| C1 | C2 | C3 | 123.2° | 118.5° |
| C2 | C1 | H1 | 119.5° | 118.1° |
| C1 | C2 | H5 | 118.4° | 120.7° |
| C1 | N1 | C5 | 117.8° | 116.5° |
| C1 | N1 | IR1 | 127.6° | 126.7° |
| N1 | C1 | H1 | 119.5° | 117.9° |
| C4 | C3 | C2 | 121.8° | 119.0° |
| C3 | C4 | C5 | 114.5° | 118.6° |
| C4 | C3 | H2 | 119.1° | 120.5° |
| C3 | C4 | H3 | 122.7° | 120.4° |
| C2 | C3 | H2 | 119.1° | 120.5° |
| C3 | C2 | H5 | 118.4° | 120.8° |
| C4 | C5 | N1 | 121.6° | 123.4° |
| C4 | C5 | C6 | 124.9° | 120.3° |
| C5 | C4 | H3 | 122.7° | 121.0° |
| C10 | C11 | C12 | 120.0° | 119.6° |
| C11 | C10 | C9 | 116.1° | 120.0° |
| C11 | C10 | S1 | 119.8° | 120.0° |
| C10 | C11 | H4 | 120.0° | 120.2° |
| C11 | C12 | C7 | 124.2° | 121.5° |
| C12 | C11 | H4 | 120.0° | 120.3° |
| C11 | C12 | H23 | 117.9° | 119.2° |
| C5 | N1 | IR1 | 114.4° | 116.7° |
| N1 | C5 | C6 | 113.5° | 116.3° |
| N1 | IR1 | C13 | 168.9° | 161.9° |
| N1 | IR1 | C14 | 135.8° | 144.2° |
| N1 | IR1 | C15 | 101.7° | 109.4° |
| N1 | IR1 | C16 | 101.3° | 100.0° |
| N1 | IR1 | C17 | 130.0° | 123.9° |
| N1 | IR1 | N2 | 81.5° | 76.5° |
| N1 | IR1 | CL1 | 76.5° | 81.0° |
| C5 | C6 | N2 | 116.7° | 115.1° |
| C5 | C6 | O3 | 116.0° | 120.2° |
| C9 | C10 | S1 | 124.1° | 120.0° |
| C10 | C9 | C8 | 118.8° | 119.5° |
| C10 | C9 | H6 | 120.6° | 120.3° |
| C10 | S1 | O1 | 107.1° | 107.2° |
| C10 | S1 | O2 | 106.2° | 107.6° |
| C10 | S1 | N3 | 107.2° | 109.2° |
| C9 | C8 | C7 | 122.6° | 121.5° |
| C8 | C9 | H6 | 120.6° | 120.2° |
| C9 | C8 | H7 | 118.7° | 119.1° |
| C8 | C7 | C12 | 118.1° | 117.9° |
| C8 | C7 | C24 | 119.0° | 120.8° |
| C7 | C8 | H7 | 118.7° | 119.4° |
| C12 | C7 | C24 | 122.6° | 121.4° |
| C7 | C12 | H23 | 117.9° | 119.3° |
| C7 | C24 | C23 | 113.7° | 114.8° |
| C7 | C24 | H26 | 108.4° | 108.9° |
| C7 | C24 | H27 | 108.4° | 108.9° |
| N2 | C6 | O3 | 127.3° | 124.6° |
| C6 | N2 | IR1 | 113.9° | 115.2° |
| C6 | N2 | C23 | 112.8° | 121.9° |
| O1 | S1 | O2 | 114.6° | 118.8° |
| O1 | S1 | N3 | 110.4° | 107.1° |
| C14 | C13 | C22 | 124.2° | 122.9° |
| C14 | C13 | C17 | 105.0° | 107.9° |
| C14 | C13 | IR1 | 68.5° | 70.9° |
| C13 | C14 | C21 | 126.5° | 125.0° |
| C13 | C14 | C15 | 110.7° | 108.2° |
| C13 | C14 | IR1 | 69.6° | 71.2° |
| C22 | C13 | C17 | 130.8° | 129.1° |
| C22 | C13 | IR1 | 127.8° | 125.7° |
| C13 | C22 | H17 | 109.5° | 110.4° |
| C13 | C22 | H18 | 109.5° | 109.6° |
| C13 | C22 | H19 | 109.4° | 109.9° |
| C17 | C13 | IR1 | 70.7° | 70.7° |
| C13 | C17 | C16 | 108.6° | 108.1° |
| C13 | C17 | C18 | 125.2° | 128.1° |
| C13 | C17 | IR1 | 69.0° | 71.2° |
| C13 | IR1 | C14 | 42.0° | 37.9° |
| C13 | IR1 | C15 | 70.6° | 63.7° |
| C13 | IR1 | C16 | 67.6° | 63.9° |
| C13 | IR1 | C17 | 40.3° | 38.2° |
| C13 | IR1 | N2 | 105.8° | 109.4° |
| C13 | IR1 | CL1 | 113.2° | 116.0° |
| C21 | C14 | C15 | 122.7° | 126.8° |
| C21 | C14 | IR1 | 122.3° | 124.8° |
| C14 | C21 | H8 | 109.5° | 110.4° |
| C14 | C21 | H9 | 109.5° | 110.0° |
| C14 | C21 | H10 | 109.5° | 109.6° |
| C15 | C14 | IR1 | 71.3° | 70.7° |
| C14 | C15 | C20 | 128.6° | 124.2° |
| C14 | C15 | C16 | 104.2° | 107.9° |
| C14 | C15 | IR1 | 67.7° | 71.2° |
| C14 | IR1 | C15 | 41.0° | 38.1° |
| C14 | IR1 | C16 | 66.0° | 63.9° |
| C14 | IR1 | C17 | 67.6° | 63.7° |
| C14 | IR1 | N2 | 137.4° | 137.4° |
| C14 | IR1 | CL1 | 92.4° | 89.8° |
| C20 | C15 | C16 | 126.8° | 127.9° |
| C20 | C15 | IR1 | 130.8° | 123.7° |
| C15 | C20 | H11 | 109.5° | 110.3° |
| C15 | C20 | H12 | 109.5° | 109.7° |
| C15 | C20 | H13 | 109.5° | 109.5° |
| C16 | C15 | IR1 | 70.7° | 70.7° |
| C15 | C16 | C19 | 125.5° | 129.1° |
| C15 | C16 | C17 | 111.4° | 107.8° |
| C15 | C16 | IR1 | 69.8° | 70.9° |
| C15 | IR1 | C16 | 39.4° | 38.3° |
| C15 | IR1 | C17 | 68.5° | 63.8° |
| C15 | IR1 | N2 | 175.7° | 172.8° |
| C15 | IR1 | CL1 | 108.3° | 99.7° |
| C19 | C16 | C17 | 123.1° | 123.0° |
| C19 | C16 | IR1 | 128.1° | 123.8° |
| C16 | C19 | H14 | 109.5° | 109.8° |
| C16 | C19 | H15 | 109.5° | 110.3° |
| C16 | C19 | H16 | 109.5° | 109.6° |
| C17 | C16 | IR1 | 69.2° | 71.2° |
| C16 | C17 | C18 | 125.8° | 123.8° |
| C16 | C17 | IR1 | 71.0° | 70.8° |
| C16 | IR1 | C17 | 39.9° | 38.1° |
| C16 | IR1 | N2 | 137.4° | 137.9° |
| C16 | IR1 | CL1 | 147.2° | 136.4° |
| C18 | C17 | IR1 | 131.0° | 124.3° |
| C17 | C18 | H20 | 109.5° | 109.9° |
| C17 | C18 | H21 | 109.5° | 110.3° |
| C17 | C18 | H22 | 109.5° | 109.6° |
| C17 | IR1 | N2 | 107.2° | 109.6° |
| C17 | IR1 | CL1 | 153.4° | 152.8° |
| IR1 | N2 | C23 | 133.2° | 122.8° |
| N2 | IR1 | CL1 | 75.2° | 85.2° |
| O2 | S1 | N3 | 111.0° | 106.7° |
| S1 | N3 | H28 | 109.5° | 114.3° |
| S1 | N3 | H29 | 109.4° | 113.4° |
| C24 | C23 | N2 | 110.7° | 111.3° |
| C24 | C23 | H24 | 109.2° | 109.4° |
| C24 | C23 | H25 | 109.1° | 109.7° |
| C23 | C24 | H26 | 108.4° | 108.3° |
| C23 | C24 | H27 | 108.4° | 108.5° |
| N2 | C23 | H24 | 109.2° | 109.6° |
| N2 | C23 | H25 | 109.1° | 109.4° |
| H8 | C21 | H9 | 109.4° | 108.3° |
| H8 | C21 | H10 | 109.5° | 109.2° |
| H9 | C21 | H10 | 109.5° | 109.3° |
| H11 | C20 | H12 | 109.5° | 108.7° |
| H11 | C20 | H13 | 109.4° | 109.3° |
| H12 | C20 | H13 | 109.5° | 109.3° |
| H14 | C19 | H15 | 109.4° | 108.7° |
| H14 | C19 | H16 | 109.5° | 109.3° |
| H15 | C19 | H16 | 109.5° | 109.1° |
| H17 | C22 | H18 | 109.5° | 109.2° |
| H17 | C22 | H19 | 109.5° | 108.6° |
| H18 | C22 | H19 | 109.5° | 109.2° |
| H20 | C18 | H21 | 109.5° | 108.7° |
| H20 | C18 | H22 | 109.5° | 109.3° |
| H21 | C18 | H22 | 109.4° | 109.0° |
| H24 | C23 | H25 | 109.5° | 107.3° |
| H26 | C24 | H27 | 109.5° | 107.2° |
| H28 | N3 | H29 | 109.5° | 116.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | H1 | 180.0° | 178.6° |
| C1 | C2 | C3 | C4 | 1.7° | 0.4° |
| C1 | C2 | C3 | H5 | 180.0° | 179.8° |
| C2 | C1 | N1 | C5 | 4.2° | 1.3° |
| C2 | C1 | N1 | IR1 | 179.6° | 177.1° |
| C1 | C2 | C3 | H2 | 178.3° | 179.7° |
| N1 | C1 | C2 | C3 | 1.9° | 0.9° |
| C1 | N1 | C5 | C4 | 3.2° | 1.2° |
| C1 | N1 | C5 | IR1 | 176.7° | 176.3° |
| C1 | N1 | C5 | C6 | 176.2° | 179.3° |
| C1 | N1 | IR1 | C13 | 43.6° | 72.1° |
| C1 | N1 | IR1 | C14 | 28.8° | 12.3° |
| C1 | N1 | IR1 | C15 | 1.9° | 7.9° |
| C1 | N1 | IR1 | C16 | 38.4° | 46.4° |
| C1 | N1 | IR1 | C17 | 69.8° | 78.8° |
| C1 | N1 | IR1 | N2 | 175.2° | 176.5° |
| C1 | N1 | IR1 | CL1 | 108.1° | 89.3° |
| N1 | C1 | C2 | H5 | 178.1° | 179.3° |
| C4 | C3 | C2 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | H3 | 180.0° | 179.4° |
| C3 | C4 | C5 | N1 | 0.1° | 0.7° |
| C3 | C4 | C5 | C6 | 179.5° | 179.7° |
| C4 | C3 | C2 | H5 | 178.2° | 179.8° |
| C2 | C3 | C4 | C5 | 2.5° | 0.3° |
| C3 | C2 | C1 | H1 | 178.1° | 179.6° |
| C2 | C3 | C4 | H3 | 177.5° | 179.8° |
| C4 | C5 | N1 | C6 | 179.5° | 179.6° |
| C4 | C5 | N1 | IR1 | 179.9° | 177.4° |
| C4 | C5 | C6 | N2 | 178.5° | 175.6° |
| C4 | C5 | C6 | O3 | 1.4° | 3.1° |
| C5 | C4 | C3 | H2 | 177.5° | 179.8° |
| C10 | C11 | C12 | H4 | 180.0° | 179.7° |
| C11 | C10 | C9 | S1 | 178.1° | 179.3° |
| C11 | C10 | C9 | C8 | 2.2° | 0.6° |
| C10 | C11 | C12 | C7 | 2.8° | 0.0° |
| C11 | C10 | S1 | O1 | 106.9° | 97.0° |
| C11 | C10 | S1 | O2 | 15.9° | 31.9° |
| C11 | C10 | S1 | N3 | 134.6° | 147.3° |
| C11 | C10 | C9 | H6 | 177.8° | 179.8° |
| C10 | C11 | C12 | H23 | 177.2° | 179.7° |
| C12 | C11 | C10 | C9 | 1.3° | 0.5° |
| C12 | C11 | C10 | S1 | 176.9° | 179.8° |
| C11 | C12 | C7 | C8 | 5.0° | 0.4° |
| C11 | C12 | C7 | H23 | 180.0° | 179.7° |
| C11 | C12 | C7 | C24 | 179.2° | 179.6° |
| N1 | C5 | C6 | N2 | 0.9° | 4.8° |
| N1 | C5 | C6 | O3 | 179.2° | 176.5° |
| C5 | N1 | IR1 | C13 | 132.7° | 112.1° |
| C5 | N1 | IR1 | C14 | 154.9° | 163.5° |
| C5 | N1 | IR1 | C15 | 178.2° | 176.3° |
| C5 | N1 | IR1 | C16 | 137.9° | 137.7° |
| C5 | N1 | IR1 | C17 | 106.5° | 105.4° |
| C5 | N1 | IR1 | N2 | 1.1° | 0.6° |
| C5 | N1 | IR1 | CL1 | 75.6° | 86.5° |
| C5 | N1 | C1 | H1 | 175.8° | 179.9° |
| N1 | C5 | C4 | H3 | 179.9° | 179.8° |
| IR1 | N1 | C5 | C6 | 0.5° | 3.0° |
| N1 | IR1 | N2 | C6 | 1.6° | 2.1° |
| N1 | IR1 | C14 | C13 | 164.1° | 149.8° |
| N1 | IR1 | C13 | C22 | 158.7° | 133.9° |
| N1 | IR1 | C17 | C13 | 172.5° | 176.6° |
| N1 | IR1 | C13 | C15 | 47.7° | 71.3° |
| N1 | IR1 | C13 | C16 | 5.5° | 28.4° |
| N1 | IR1 | C13 | N2 | 129.8° | 106.3° |
| N1 | IR1 | C13 | CL1 | 149.9° | 159.5° |
| N1 | IR1 | C14 | C21 | 74.9° | 90.1° |
| N1 | IR1 | C15 | C14 | 151.2° | 160.9° |
| N1 | IR1 | C14 | C16 | 81.5° | 69.6° |
| N1 | IR1 | C14 | C17 | 125.0° | 112.3° |
| N1 | IR1 | C14 | N2 | 143.5° | 156.9° |
| N1 | IR1 | C14 | CL1 | 73.0° | 74.2° |
| N1 | IR1 | C15 | C20 | 28.8° | 41.8° |
| N1 | IR1 | C16 | C15 | 94.7° | 108.7° |
| N1 | IR1 | C15 | C17 | 128.6° | 119.1° |
| N1 | IR1 | C15 | N2 | 137.7° | 144.1° |
| N1 | IR1 | C15 | CL1 | 79.5° | 83.8° |
| N1 | IR1 | C16 | C19 | 25.1° | 16.2° |
| N1 | IR1 | C17 | C16 | 52.8° | 58.8° |
| N1 | IR1 | C16 | N2 | 89.7° | 80.9° |
| N1 | IR1 | C16 | CL1 | 82.7° | 87.4° |
| N1 | IR1 | C17 | C18 | 68.6° | 59.6° |
| N1 | IR1 | C17 | N2 | 93.3° | 86.6° |
| N1 | IR1 | C17 | CL1 | 175.4° | 153.6° |
| N1 | IR1 | N2 | CL1 | 78.2° | 81.9° |
| N1 | IR1 | N2 | C23 | 173.2° | 175.6° |
| IR1 | N1 | C1 | H1 | 0.4° | 4.3° |
| C5 | C6 | N2 | O3 | 179.9° | 178.6° |
| C5 | C6 | N2 | IR1 | 1.9° | 4.2° |
| C5 | C6 | N2 | C23 | 174.0° | 173.5° |
| C6 | C5 | C4 | H3 | 0.5° | 0.3° |
| C10 | C9 | C8 | H6 | 180.0° | 179.6° |
| C10 | C9 | C8 | C7 | 4.6° | 0.2° |
| C9 | C10 | S1 | O1 | 71.1° | 82.3° |
| C9 | C10 | S1 | O2 | 166.0° | 148.8° |
| C9 | C10 | S1 | N3 | 47.3° | 33.4° |
| C9 | C10 | C11 | H4 | 178.7° | 179.8° |
| C10 | C9 | C8 | H7 | 175.4° | 179.8° |
| S1 | C10 | C9 | C8 | 175.9° | 179.9° |
| C10 | S1 | O1 | O2 | 117.5° | 122.1° |
| C10 | S1 | O1 | N3 | 116.3° | 117.1° |
| C10 | S1 | O2 | N3 | 116.1° | 117.1° |
| S1 | C10 | C11 | H4 | 3.1° | 0.5° |
| S1 | C10 | C9 | H6 | 4.1° | 0.5° |
| C10 | S1 | N3 | H28 | 180.0° | 64.8° |
| C10 | S1 | N3 | H29 | 60.0° | 158.9° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 5.9° | 0.3° |
| C9 | C8 | C7 | C24 | 179.7° | 179.5° |
| C8 | C7 | C12 | C24 | 174.2° | 179.2° |
| C8 | C7 | C24 | C23 | 83.6° | 94.2° |
| C7 | C8 | C9 | H6 | 175.4° | 179.8° |
| C8 | C7 | C12 | H23 | 175.0° | 179.9° |
| C8 | C7 | C24 | H26 | 155.7° | 27.3° |
| C8 | C7 | C24 | H27 | 37.0° | 143.9° |
| C12 | C7 | C24 | C23 | 102.2° | 86.6° |
| C7 | C12 | C11 | H4 | 177.2° | 179.7° |
| C12 | C7 | C8 | H7 | 174.2° | 179.7° |
| C12 | C7 | C24 | H26 | 18.5° | 151.8° |
| C12 | C7 | C24 | H27 | 137.2° | 35.2° |
| C7 | C24 | C23 | H26 | 120.6° | 121.9° |
| C7 | C24 | C23 | H27 | 120.6° | 122.1° |
| C7 | C24 | C23 | N2 | 158.5° | 164.3° |
| C24 | C7 | C8 | H7 | 0.3° | 0.5° |
| C24 | C7 | C12 | H23 | 0.8° | 0.7° |
| C7 | C24 | C23 | H24 | 81.3° | 43.0° |
| C7 | C24 | C23 | H25 | 38.3° | 74.5° |
| C7 | C24 | H26 | H27 | 118.1° | 117.7° |
| C6 | N2 | IR1 | C13 | 173.0° | 160.1° |
| C6 | N2 | IR1 | C14 | 153.6° | 168.4° |
| C6 | N2 | IR1 | C15 | 139.9° | 143.2° |
| C6 | N2 | IR1 | C16 | 99.1° | 88.0° |
| C6 | N2 | IR1 | C17 | 131.0° | 119.5° |
| C6 | N2 | IR1 | C23 | 174.8° | 177.6° |
| C6 | N2 | C23 | C24 | 86.4° | 86.2° |
| C6 | N2 | IR1 | CL1 | 76.6° | 84.0° |
| C6 | N2 | C23 | H24 | 153.4° | 35.0° |
| C6 | N2 | C23 | H25 | 33.8° | 152.5° |
| O3 | C6 | N2 | IR1 | 178.3° | 177.2° |
| O3 | C6 | N2 | C23 | 5.9° | 5.2° |
| O1 | S1 | O2 | N3 | 125.9° | 121.0° |
| O1 | S1 | N3 | H28 | 63.7° | 51.0° |
| O1 | S1 | N3 | H29 | 176.3° | 85.4° |
| C14 | C13 | C22 | C17 | 175.4° | 177.5° |
| C14 | C13 | C22 | IR1 | 88.0° | 89.1° |
| C14 | C13 | C17 | IR1 | 60.3° | 61.5° |
| C13 | C14 | C21 | C15 | 174.8° | 178.6° |
| C13 | C14 | C21 | IR1 | 87.4° | 90.4° |
| C13 | C14 | C15 | IR1 | 58.6° | 61.6° |
| C13 | C14 | C15 | C20 | 176.2° | 179.9° |
| C13 | C14 | C15 | C16 | 3.3° | 0.1° |
| C14 | C13 | C17 | C16 | 0.1° | 0.1° |
| C13 | C14 | IR1 | C16 | 82.6° | 80.2° |
| C14 | C13 | C17 | C18 | 173.6° | 179.2° |
| C14 | C13 | IR1 | N2 | 146.2° | 144.9° |
| C14 | C13 | IR1 | CL1 | 65.8° | 50.7° |
| C13 | C14 | C21 | H8 | 180.0° | 163.4° |
| C13 | C14 | C21 | H9 | 60.0° | 43.9° |
| C13 | C14 | C21 | H10 | 60.0° | 76.3° |
| C14 | C13 | C22 | H17 | 180.0° | 173.5° |
| C14 | C13 | C22 | H18 | 60.0° | 66.2° |
| C14 | C13 | C22 | H19 | 60.0° | 53.7° |
| C22 | C13 | C17 | IR1 | 123.7° | 120.7° |
| C22 | C13 | C14 | C21 | 6.1° | 0.9° |
| C22 | C13 | C14 | C15 | 178.5° | 177.9° |
| C22 | C13 | IR1 | C15 | 153.6° | 154.8° |
| C22 | C13 | C17 | C16 | 176.2° | 177.8° |
| C22 | C13 | IR1 | C16 | 164.2° | 162.3° |
| C22 | C13 | C17 | C18 | 2.4° | 1.5° |
| C22 | C13 | IR1 | N2 | 28.9° | 27.5° |
| C22 | C13 | IR1 | CL1 | 51.4° | 66.6° |
| C13 | C22 | H17 | H18 | 120.0° | 120.5° |
| C13 | C22 | H17 | H19 | 120.0° | 120.5° |
| C13 | C22 | H18 | H19 | 120.0° | 120.4° |
| C17 | C13 | C14 | C21 | 177.5° | 178.9° |
| C17 | C13 | C14 | C15 | 2.2° | 0.0° |
| C13 | C17 | C16 | C15 | 2.0° | 0.1° |
| C13 | C17 | IR1 | C15 | 85.0° | 80.0° |
| C13 | C17 | C16 | C19 | 178.3° | 179.6° |
| C13 | C17 | C16 | C18 | 173.7° | 179.3° |
| C13 | C17 | C16 | IR1 | 58.9° | 61.7° |
| C13 | C17 | C18 | IR1 | 91.9° | 92.2° |
| C17 | C13 | IR1 | N2 | 98.2° | 97.3° |
| C17 | C13 | IR1 | CL1 | 178.5° | 168.5° |
| C17 | C13 | C22 | H17 | 4.6° | 9.0° |
| C17 | C13 | C22 | H18 | 124.6° | 111.2° |
| C17 | C13 | C22 | H19 | 115.4° | 128.8° |
| C13 | C17 | C18 | H20 | 180.0° | 124.9° |
| C13 | C17 | C18 | H21 | 60.0° | 5.0° |
| C13 | C17 | C18 | H22 | 60.0° | 115.0° |
| C13 | IR1 | C15 | C20 | 159.6° | 156.4° |
| C13 | IR1 | C16 | C15 | 86.3° | 79.9° |
| C13 | IR1 | C15 | N2 | 33.9° | 17.8° |
| C13 | IR1 | C15 | CL1 | 108.9° | 114.3° |
| C13 | IR1 | C16 | C19 | 153.8° | 155.1° |
| C13 | IR1 | C16 | N2 | 89.2° | 90.5° |
| C13 | IR1 | C16 | CL1 | 98.4° | 101.2° |
| C13 | IR1 | N2 | CL1 | 110.4° | 115.9° |
| C13 | IR1 | N2 | C23 | 1.7° | 22.3° |
| IR1 | C13 | C22 | H17 | 92.0° | 84.4° |
| IR1 | C13 | C22 | H18 | 28.0° | 155.4° |
| IR1 | C13 | C22 | H19 | 148.0° | 35.4° |
| C21 | C14 | C15 | IR1 | 117.0° | 119.5° |
| C21 | C14 | C15 | C20 | 8.2° | 1.1° |
| C21 | C14 | C15 | C16 | 178.8° | 178.9° |
| C21 | C14 | IR1 | C16 | 156.4° | 159.7° |
| C21 | C14 | IR1 | C17 | 160.1° | 157.7° |
| C21 | C14 | IR1 | N2 | 68.6° | 66.8° |
| C21 | C14 | IR1 | CL1 | 1.9° | 15.8° |
| C14 | C21 | H8 | H9 | 120.0° | 120.5° |
| C14 | C21 | H8 | H10 | 120.0° | 120.6° |
| C14 | C21 | H9 | H10 | 120.0° | 120.3° |
| C14 | C15 | C20 | C16 | 171.4° | 180.0° |
| C14 | C15 | C20 | IR1 | 92.8° | 89.1° |
| C14 | C15 | C16 | IR1 | 59.8° | 61.8° |
| C14 | C15 | C16 | C19 | 177.1° | 179.6° |
| C14 | C15 | C16 | C17 | 3.2° | 0.2° |
| C14 | C15 | IR1 | C17 | 80.2° | 80.0° |
| C15 | C14 | IR1 | N2 | 174.0° | 171.2° |
| C15 | C14 | IR1 | CL1 | 115.5° | 106.1° |
| C15 | C14 | C21 | H8 | 5.2° | 18.0° |
| C15 | C14 | C21 | H9 | 125.1° | 137.5° |
| C15 | C14 | C21 | H10 | 114.9° | 102.4° |
| C14 | C15 | C20 | H11 | 180.0° | 168.6° |
| C14 | C15 | C20 | H12 | 60.0° | 48.8° |
| C14 | C15 | C20 | H13 | 60.0° | 71.1° |
| C14 | IR1 | C16 | C19 | 160.4° | 162.4° |
| C14 | IR1 | C17 | C16 | 78.9° | 80.6° |
| C14 | IR1 | C16 | N2 | 135.1° | 132.9° |
| C14 | IR1 | C16 | CL1 | 52.6° | 58.7° |
| C14 | IR1 | C17 | C18 | 159.7° | 161.1° |
| C14 | IR1 | C17 | N2 | 134.9° | 134.1° |
| C14 | IR1 | C17 | CL1 | 43.7° | 14.3° |
| C14 | IR1 | N2 | CL1 | 77.0° | 84.4° |
| C14 | IR1 | N2 | C23 | 31.7° | 9.2° |
| IR1 | C14 | C21 | H8 | 92.6° | 73.0° |
| IR1 | C14 | C21 | H9 | 147.4° | 46.5° |
| IR1 | C14 | C21 | H10 | 27.4° | 166.6° |
| C20 | C15 | C16 | IR1 | 127.1° | 118.2° |
| C20 | C15 | C16 | C19 | 4.0° | 0.4° |
| C20 | C15 | C16 | C17 | 176.3° | 179.8° |
| C20 | C15 | IR1 | C17 | 157.4° | 160.8° |
| C20 | C15 | IR1 | N2 | 166.5° | 174.2° |
| C20 | C15 | IR1 | CL1 | 50.7° | 42.1° |
| C15 | C20 | H11 | H12 | 120.0° | 120.3° |
| C15 | C20 | H11 | H13 | 120.0° | 120.5° |
| C15 | C20 | H12 | H13 | 120.0° | 120.1° |
| C15 | C16 | C19 | C17 | 179.6° | 179.4° |
| C15 | C16 | C19 | IR1 | 91.2° | 92.2° |
| C15 | C16 | C17 | IR1 | 56.9° | 61.8° |
| C15 | C16 | C17 | C18 | 175.7° | 179.2° |
| C16 | C15 | IR1 | N2 | 44.1° | 62.6° |
| C16 | C15 | IR1 | CL1 | 173.2° | 165.3° |
| C16 | C15 | C20 | H11 | 8.6° | 11.4° |
| C16 | C15 | C20 | H12 | 111.4° | 131.2° |
| C16 | C15 | C20 | H13 | 128.6° | 108.9° |
| C15 | C16 | C19 | H14 | 180.0° | 126.3° |
| C15 | C16 | C19 | H15 | 60.0° | 6.5° |
| C15 | C16 | C19 | H16 | 60.0° | 113.6° |
| C15 | IR1 | C17 | C18 | 156.0° | 156.2° |
| C15 | IR1 | C17 | N2 | 179.3° | 176.8° |
| C15 | IR1 | C17 | CL1 | 88.0° | 57.0° |
| C15 | IR1 | N2 | CL1 | 143.5° | 132.8° |
| C15 | IR1 | N2 | C23 | 34.9° | 39.1° |
| IR1 | C15 | C20 | H11 | 87.2° | 79.5° |
| IR1 | C15 | C20 | H12 | 152.7° | 40.3° |
| IR1 | C15 | C20 | H13 | 32.8° | 160.2° |
| C19 | C16 | C17 | IR1 | 122.7° | 118.7° |
| C19 | C16 | C17 | C18 | 4.6° | 0.3° |
| C19 | C16 | IR1 | N2 | 64.6° | 64.7° |
| C19 | C16 | IR1 | CL1 | 107.8° | 103.7° |
| C16 | C19 | H14 | H15 | 120.0° | 120.8° |
| C16 | C19 | H14 | H16 | 120.0° | 120.2° |
| C16 | C19 | H15 | H16 | 120.0° | 120.4° |
| C16 | C17 | C18 | IR1 | 95.4° | 88.6° |
| C17 | C16 | IR1 | N2 | 51.8° | 53.0° |
| C17 | C16 | IR1 | CL1 | 135.8° | 138.7° |
| C17 | C16 | C19 | H14 | 0.4° | 54.3° |
| C17 | C16 | C19 | H15 | 120.4° | 174.1° |
| C17 | C16 | C19 | H16 | 119.6° | 65.8° |
| C16 | C17 | C18 | H20 | 7.3° | 54.3° |
| C16 | C17 | C18 | H21 | 127.4° | 174.2° |
| C16 | C17 | C18 | H22 | 112.7° | 65.8° |
| C16 | IR1 | N2 | CL1 | 175.7° | 172.0° |
| C16 | IR1 | N2 | C23 | 75.7° | 94.4° |
| IR1 | C16 | C19 | H14 | 88.8° | 34.1° |
| IR1 | C16 | C19 | H15 | 151.2° | 85.7° |
| IR1 | C16 | C19 | H16 | 31.2° | 154.2° |
| C18 | C17 | IR1 | N2 | 24.8° | 27.1° |
| C18 | C17 | IR1 | CL1 | 116.0° | 146.8° |
| C17 | C18 | H20 | H21 | 120.0° | 120.8° |
| C17 | C18 | H20 | H22 | 120.0° | 120.3° |
| C17 | C18 | H21 | H22 | 120.0° | 120.4° |
| C17 | IR1 | N2 | CL1 | 152.4° | 156.5° |
| C17 | IR1 | N2 | C23 | 43.8° | 62.9° |
| IR1 | C17 | C18 | H20 | 88.1° | 143.0° |
| IR1 | C17 | C18 | H21 | 31.9° | 97.2° |
| IR1 | C17 | C18 | H22 | 151.9° | 22.9° |
| IR1 | N2 | C23 | C24 | 88.4° | 96.4° |
| IR1 | N2 | C23 | H24 | 31.8° | 142.5° |
| IR1 | N2 | C23 | H25 | 151.4° | 25.0° |
| O2 | S1 | N3 | H28 | 64.5° | 179.2° |
| O2 | S1 | N3 | H29 | 55.5° | 42.8° |
| S1 | N3 | H28 | H29 | 120.0° | 135.1° |
| C24 | C23 | N2 | H24 | 120.2° | 121.2° |
| C24 | C23 | N2 | H25 | 120.2° | 121.4° |
| C24 | C23 | H24 | H25 | 119.4° | 119.0° |
| C23 | C24 | H26 | H27 | 118.1° | 116.9° |
| C23 | N2 | IR1 | CL1 | 108.6° | 93.7° |
| N2 | C23 | H24 | H25 | 119.4° | 118.7° |
| N2 | C23 | C24 | H26 | 37.9° | 73.8° |
| N2 | C23 | C24 | H27 | 80.9° | 42.2° |
| H1 | C1 | C2 | H5 | 1.9° | 0.6° |
| H2 | C3 | C4 | H3 | 2.5° | 0.4° |
| H2 | C3 | C2 | H5 | 1.8° | 0.1° |
| H4 | C11 | C12 | H23 | 2.8° | 0.0° |
| H6 | C9 | C8 | H7 | 4.6° | 0.2° |
| H8 | C21 | H9 | H10 | 120.0° | 118.9° |
| H11 | C20 | H12 | H13 | 120.0° | 119.2° |
| H14 | C19 | H15 | H16 | 120.0° | 119.1° |
| H17 | C22 | H18 | H19 | 120.0° | 118.6° |
| H20 | C18 | H21 | H22 | 120.0° | 119.1° |
| H24 | C23 | C24 | H26 | 158.1° | 164.8° |
| H24 | C23 | C24 | H27 | 39.3° | 79.1° |
| H25 | C23 | C24 | H26 | 82.3° | 47.3° |
| H25 | C23 | C24 | H27 | 159.0° | 163.4° |
