J0K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | doub | 1.35Å | 1.47Å | Aromatic |
| N1 | IR1 | sing | 2.15Å | 2.00Å | |
| N1 | C1 | sing | 1.34Å | 1.31Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.37Å | Aromatic |
| N3 | S1 | sing | 1.60Å | 1.55Å | |
| C4 | C5 | sing | 1.39Å | 1.53Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.47Å | |
| C6 | N2 | sing | 1.34Å | 1.43Å | |
| C6 | O3 | doub | 1.24Å | 1.23Å | |
| O1 | S1 | doub | 1.43Å | 1.44Å | |
| C13 | C14 | doub | 1.42Å | 1.54Å | Aromatic |
| C13 | C22 | sing | 1.51Å | 1.54Å | |
| C13 | C17 | sing | 1.42Å | 1.53Å | Aromatic |
| C13 | IR1 | sing | 2.17Å | 2.10Å | |
| C14 | C21 | sing | 1.51Å | 1.55Å | |
| C14 | C15 | sing | 1.42Å | 1.53Å | Aromatic |
| C14 | IR1 | sing | 2.17Å | 2.10Å | |
| C15 | C20 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | doub | 1.42Å | 1.51Å | Aromatic |
| C15 | IR1 | sing | 2.16Å | 2.12Å | |
| C16 | C19 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.41Å | 1.49Å | Aromatic |
| C16 | IR1 | sing | 2.17Å | 2.12Å | |
| C17 | C18 | sing | 1.50Å | 1.50Å | |
| C17 | IR1 | sing | 2.18Å | 2.10Å | |
| IR1 | N2 | sing | 2.17Å | 2.07Å | |
| O5 | C3 | sing | 1.37Å | 1.34Å | |
| S1 | C10 | sing | 1.77Å | 1.67Å | |
| S1 | O2 | doub | 1.43Å | 1.45Å | |
| C10 | C11 | doub | 1.39Å | 1.47Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.45Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | doub | 1.39Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.34Å | Aromatic |
| C23 | C24 | sing | 1.52Å | 1.34Å | |
| C23 | N2 | sing | 1.46Å | 1.44Å | |
| C24 | C7 | sing | 1.52Å | 1.37Å | |
| IR1 | CL1 | sing | 2.41Å | 2.40Å | |
| C2 | H1 | sing | 0.94Å | 1.08Å | |
| N3 | H2 | sing | 0.86Å | 1.00Å | |
| N3 | H3 | sing | 0.86Å | 1.00Å | |
| C4 | H4 | sing | 0.94Å | 1.08Å | |
| C21 | H5 | sing | 0.97Å | 1.10Å | |
| C21 | H6 | sing | 0.97Å | 1.10Å | |
| C21 | H7 | sing | 0.97Å | 1.10Å | |
| C20 | H8 | sing | 0.97Å | 1.10Å | |
| C20 | H9 | sing | 0.97Å | 1.10Å | |
| C20 | H10 | sing | 0.97Å | 1.10Å | |
| C19 | H11 | sing | 0.97Å | 1.10Å | |
| C19 | H12 | sing | 0.97Å | 1.10Å | |
| C19 | H13 | sing | 0.97Å | 1.10Å | |
| C22 | H14 | sing | 0.97Å | 1.10Å | |
| C22 | H15 | sing | 0.97Å | 1.10Å | |
| C22 | H16 | sing | 0.97Å | 1.10Å | |
| C18 | H17 | sing | 0.97Å | 1.10Å | |
| C18 | H18 | sing | 0.97Å | 1.10Å | |
| C18 | H19 | sing | 0.97Å | 1.10Å | |
| C1 | H20 | sing | 0.94Å | 1.08Å | |
| O5 | H21 | sing | 0.86Å | 0.95Å | |
| C11 | H22 | sing | 0.94Å | 1.08Å | |
| C12 | H23 | sing | 0.94Å | 1.08Å | |
| C9 | H24 | sing | 0.94Å | 1.08Å | |
| C8 | H25 | sing | 0.94Å | 1.08Å | |
| C23 | H26 | sing | 0.98Å | 1.10Å | |
| C23 | H27 | sing | 0.98Å | 1.10Å | |
| C24 | H28 | sing | 0.98Å | 1.10Å | |
| C24 | H29 | sing | 0.97Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | IR1 | 115.1° | 114.4° |
| C5 | N1 | C1 | 114.8° | 116.8° |
| N1 | C5 | C4 | 120.1° | 124.2° |
| N1 | C5 | C6 | 113.8° | 115.9° |
| IR1 | N1 | C1 | 130.1° | 126.8° |
| N1 | IR1 | C13 | 166.8° | 156.7° |
| N1 | IR1 | C14 | 124.0° | 119.8° |
| N1 | IR1 | C15 | 99.8° | 103.6° |
| N1 | IR1 | C16 | 109.0° | 119.8° |
| N1 | IR1 | C17 | 144.6° | 156.2° |
| N1 | IR1 | N2 | 82.3° | 75.9° |
| N1 | IR1 | CL1 | 99.1° | 81.0° |
| N1 | C1 | C2 | 124.7° | 124.5° |
| N1 | C1 | H20 | 117.6° | 117.8° |
| C1 | C2 | C3 | 124.0° | 117.9° |
| C1 | C2 | H1 | 118.0° | 122.0° |
| C2 | C1 | H20 | 117.6° | 117.7° |
| C2 | C3 | C4 | 118.6° | 118.3° |
| C2 | C3 | O5 | 121.9° | 118.7° |
| C3 | C2 | H1 | 118.0° | 120.0° |
| N3 | S1 | O1 | 109.0° | 107.0° |
| N3 | S1 | C10 | 107.8° | 108.9° |
| N3 | S1 | O2 | 108.4° | 106.7° |
| S1 | N3 | H2 | 109.5° | 114.2° |
| S1 | N3 | H3 | 109.5° | 113.4° |
| C5 | C4 | C3 | 117.8° | 118.2° |
| C4 | C5 | C6 | 126.1° | 119.9° |
| C5 | C4 | H4 | 121.1° | 121.4° |
| C4 | C3 | O5 | 119.5° | 122.9° |
| C3 | C4 | H4 | 121.1° | 120.4° |
| C5 | C6 | N2 | 115.4° | 114.9° |
| C5 | C6 | O3 | 116.4° | 119.7° |
| N2 | C6 | O3 | 128.1° | 124.9° |
| C6 | N2 | IR1 | 113.4° | 115.0° |
| C6 | N2 | C23 | 113.4° | 124.7° |
| O1 | S1 | C10 | 105.6° | 107.2° |
| O1 | S1 | O2 | 120.5° | 118.8° |
| C14 | C13 | C22 | 126.9° | 127.9° |
| C14 | C13 | C17 | 107.8° | 108.0° |
| C14 | C13 | IR1 | 68.8° | 70.5° |
| C13 | C14 | C21 | 128.1° | 126.6° |
| C13 | C14 | C15 | 106.6° | 107.6° |
| C13 | C14 | IR1 | 68.3° | 71.1° |
| C22 | C13 | C17 | 125.3° | 124.1° |
| C22 | C13 | IR1 | 125.9° | 123.5° |
| C13 | C22 | H14 | 109.5° | 109.7° |
| C13 | C22 | H15 | 109.5° | 110.5° |
| C13 | C22 | H16 | 109.4° | 109.6° |
| C17 | C13 | IR1 | 68.8° | 71.1° |
| C13 | C17 | C16 | 108.4° | 108.2° |
| C13 | C17 | C18 | 125.1° | 127.3° |
| C13 | C17 | IR1 | 68.4° | 70.8° |
| C13 | IR1 | C14 | 42.9° | 38.3° |
| C13 | IR1 | C15 | 71.3° | 64.0° |
| C13 | IR1 | C16 | 71.2° | 63.8° |
| C13 | IR1 | C17 | 42.8° | 38.1° |
| C13 | IR1 | N2 | 107.7° | 124.6° |
| C13 | IR1 | CL1 | 76.5° | 90.2° |
| C21 | C14 | C15 | 125.3° | 125.9° |
| C21 | C14 | IR1 | 128.1° | 123.4° |
| C14 | C21 | H5 | 109.5° | 110.0° |
| C14 | C21 | H6 | 109.4° | 110.2° |
| C14 | C21 | H7 | 109.5° | 109.6° |
| C15 | C14 | IR1 | 69.5° | 70.7° |
| C14 | C15 | C20 | 126.1° | 127.8° |
| C14 | C15 | C16 | 108.6° | 108.1° |
| C14 | C15 | IR1 | 68.1° | 70.9° |
| C14 | IR1 | C15 | 42.5° | 38.4° |
| C14 | IR1 | C16 | 71.7° | 64.1° |
| C14 | IR1 | C17 | 72.2° | 64.0° |
| C14 | IR1 | N2 | 140.8° | 162.1° |
| C14 | IR1 | CL1 | 74.8° | 91.0° |
| C20 | C15 | C16 | 125.4° | 124.1° |
| C20 | C15 | IR1 | 129.6° | 125.5° |
| C15 | C20 | H8 | 109.5° | 109.9° |
| C15 | C20 | H9 | 109.5° | 110.5° |
| C15 | C20 | H10 | 109.4° | 109.5° |
| C16 | C15 | IR1 | 68.8° | 71.2° |
| C15 | C16 | C19 | 126.9° | 125.9° |
| C15 | C16 | C17 | 108.7° | 108.1° |
| C15 | C16 | IR1 | 69.4° | 70.6° |
| C15 | IR1 | C16 | 41.8° | 38.2° |
| C15 | IR1 | C17 | 70.6° | 63.8° |
| C15 | IR1 | N2 | 173.1° | 152.4° |
| C15 | IR1 | CL1 | 113.5° | 124.8° |
| C19 | C16 | C17 | 124.3° | 125.9° |
| C19 | C16 | IR1 | 130.8° | 125.6° |
| C16 | C19 | H11 | 109.5° | 110.1° |
| C16 | C19 | H12 | 109.5° | 110.4° |
| C16 | C19 | H13 | 109.4° | 109.5° |
| C17 | C16 | IR1 | 68.7° | 71.3° |
| C16 | C17 | C18 | 126.5° | 124.5° |
| C16 | C17 | IR1 | 69.8° | 70.8° |
| C16 | IR1 | C17 | 41.5° | 38.0° |
| C16 | IR1 | N2 | 131.4° | 117.6° |
| C16 | IR1 | CL1 | 144.6° | 152.8° |
| C18 | C17 | IR1 | 129.3° | 125.4° |
| C17 | C18 | H17 | 109.5° | 109.4° |
| C17 | C18 | H18 | 109.5° | 110.5° |
| C17 | C18 | H19 | 109.5° | 109.9° |
| C17 | IR1 | N2 | 103.9° | 105.6° |
| C17 | IR1 | CL1 | 116.1° | 122.7° |
| IR1 | N2 | C23 | 133.1° | 119.1° |
| N2 | IR1 | CL1 | 72.4° | 82.7° |
| C3 | O5 | H21 | 109.5° | 113.0° |
| C10 | S1 | O2 | 104.9° | 107.9° |
| S1 | C10 | C11 | 119.3° | 120.1° |
| S1 | C10 | C9 | 125.0° | 119.8° |
| C11 | C10 | C9 | 115.7° | 120.0° |
| C10 | C11 | C12 | 118.3° | 119.5° |
| C10 | C11 | H22 | 120.9° | 120.3° |
| C10 | C9 | C8 | 120.0° | 119.6° |
| C10 | C9 | H24 | 120.0° | 120.2° |
| C11 | C12 | C7 | 122.8° | 121.6° |
| C12 | C11 | H22 | 120.8° | 120.1° |
| C11 | C12 | H23 | 118.6° | 119.0° |
| C12 | C7 | C8 | 121.1° | 117.7° |
| C12 | C7 | C24 | 117.5° | 121.1° |
| C7 | C12 | H23 | 118.6° | 119.4° |
| C9 | C8 | C7 | 122.0° | 121.6° |
| C8 | C9 | H24 | 120.0° | 120.2° |
| C9 | C8 | H25 | 119.0° | 119.2° |
| C8 | C7 | C24 | 121.3° | 121.2° |
| C7 | C8 | H25 | 119.0° | 119.3° |
| C24 | C23 | N2 | 122.5° | 113.6° |
| C23 | C24 | C7 | 125.9° | 115.8° |
| C24 | C23 | H26 | 106.1° | 109.0° |
| C24 | C23 | H27 | 106.1° | 109.0° |
| C23 | C24 | H28 | 105.2° | 108.3° |
| C23 | C24 | H29 | 105.2° | 108.4° |
| N2 | C23 | H26 | 106.1° | 108.9° |
| N2 | C23 | H27 | 106.1° | 108.7° |
| C7 | C24 | H28 | 105.2° | 108.8° |
| C7 | C24 | H29 | 105.2° | 108.4° |
| H2 | N3 | H3 | 109.5° | 116.3° |
| H5 | C21 | H6 | 109.5° | 108.6° |
| H5 | C21 | H7 | 109.5° | 109.2° |
| H6 | C21 | H7 | 109.5° | 109.2° |
| H8 | C20 | H9 | 109.5° | 108.7° |
| H8 | C20 | H10 | 109.5° | 109.1° |
| H9 | C20 | H10 | 109.5° | 109.2° |
| H11 | C19 | H12 | 109.5° | 108.3° |
| H11 | C19 | H13 | 109.5° | 109.3° |
| H12 | C19 | H13 | 109.5° | 109.2° |
| H14 | C22 | H15 | 109.5° | 108.7° |
| H14 | C22 | H16 | 109.5° | 109.1° |
| H15 | C22 | H16 | 109.5° | 109.2° |
| H17 | C18 | H18 | 109.5° | 109.2° |
| H17 | C18 | H19 | 109.5° | 109.2° |
| H18 | C18 | H19 | 109.5° | 108.6° |
| H26 | C23 | H27 | 109.5° | 107.4° |
| H28 | C24 | H29 | 109.5° | 106.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | IR1 | C1 | 178.9° | 163.4° |
| C5 | N1 | C1 | C2 | 0.3° | 3.6° |
| N1 | C5 | C4 | C6 | 178.2° | 179.5° |
| N1 | C5 | C4 | C3 | 0.9° | 1.1° |
| N1 | C5 | C6 | N2 | 0.4° | 3.8° |
| N1 | C5 | C6 | O3 | 179.6° | 168.3° |
| C5 | N1 | IR1 | C13 | 139.5° | 171.0° |
| C5 | N1 | IR1 | C14 | 147.8° | 172.0° |
| C5 | N1 | IR1 | C15 | 174.0° | 134.2° |
| C5 | N1 | IR1 | C16 | 131.8° | 96.7° |
| C5 | N1 | IR1 | C17 | 103.8° | 79.5° |
| C5 | N1 | IR1 | N2 | 0.6° | 17.4° |
| C5 | N1 | IR1 | CL1 | 70.1° | 102.0° |
| N1 | C5 | C4 | H4 | 179.1° | 178.9° |
| C5 | N1 | C1 | H20 | 179.8° | 179.4° |
| IR1 | N1 | C1 | C2 | 178.7° | 159.5° |
| IR1 | N1 | C5 | C4 | 178.8° | 162.3° |
| IR1 | N1 | C5 | C6 | 0.3° | 17.2° |
| N1 | IR1 | N2 | C6 | 0.8° | 15.4° |
| N1 | IR1 | C14 | C13 | 177.2° | 169.3° |
| N1 | IR1 | C13 | C22 | 110.7° | 99.1° |
| N1 | IR1 | C17 | C13 | 162.5° | 142.7° |
| N1 | IR1 | C13 | C15 | 49.0° | 62.0° |
| N1 | IR1 | C13 | C16 | 93.2° | 104.8° |
| N1 | IR1 | C13 | N2 | 138.1° | 148.5° |
| N1 | IR1 | C13 | CL1 | 71.9° | 67.2° |
| N1 | IR1 | C14 | C21 | 55.1° | 47.3° |
| N1 | IR1 | C15 | C14 | 130.7° | 121.1° |
| N1 | IR1 | C14 | C16 | 101.0° | 111.0° |
| N1 | IR1 | C14 | C17 | 144.7° | 153.4° |
| N1 | IR1 | C14 | N2 | 124.9° | 149.1° |
| N1 | IR1 | C14 | CL1 | 90.8° | 80.2° |
| N1 | IR1 | C15 | C20 | 11.3° | 2.3° |
| N1 | IR1 | C16 | C15 | 83.3° | 73.3° |
| N1 | IR1 | C15 | C17 | 144.7° | 158.5° |
| N1 | IR1 | C15 | N2 | 107.1° | 85.6° |
| N1 | IR1 | C15 | CL1 | 104.4° | 88.4° |
| N1 | IR1 | C16 | C19 | 38.2° | 47.5° |
| N1 | IR1 | C17 | C16 | 42.1° | 24.6° |
| N1 | IR1 | C16 | N2 | 96.6° | 89.0° |
| N1 | IR1 | C16 | CL1 | 140.6° | 136.1° |
| N1 | IR1 | C17 | C18 | 79.1° | 94.5° |
| N1 | IR1 | C17 | N2 | 96.3° | 90.5° |
| N1 | IR1 | C17 | CL1 | 173.3° | 178.2° |
| N1 | IR1 | N2 | CL1 | 102.1° | 82.5° |
| N1 | IR1 | N2 | C23 | 178.3° | 152.7° |
| IR1 | N1 | C1 | H20 | 1.3° | 17.6° |
| N1 | C1 | C2 | H20 | 180.0° | 177.1° |
| N1 | C1 | C2 | C3 | 0.8° | 2.6° |
| C1 | N1 | C5 | C4 | 0.3° | 2.8° |
| C1 | N1 | C5 | C6 | 178.7° | 177.7° |
| C1 | N1 | IR1 | C13 | 41.6° | 25.6° |
| C1 | N1 | IR1 | C14 | 33.3° | 8.6° |
| C1 | N1 | IR1 | C15 | 4.9° | 29.2° |
| C1 | N1 | IR1 | C16 | 47.1° | 66.7° |
| C1 | N1 | IR1 | C17 | 75.1° | 83.9° |
| C1 | N1 | IR1 | N2 | 178.3° | 179.3° |
| C1 | N1 | IR1 | CL1 | 111.0° | 94.6° |
| N1 | C1 | C2 | H1 | 179.2° | 178.1° |
| C1 | C2 | C3 | H1 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 1.4° | 0.6° |
| C1 | C2 | C3 | O5 | 178.5° | 179.4° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C2 | C3 | C4 | O5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H4 | 178.6° | 180.0° |
| C3 | C2 | C1 | H20 | 179.2° | 179.6° |
| C2 | C3 | O5 | H21 | 180.0° | 179.9° |
| N3 | S1 | O1 | C10 | 115.6° | 116.7° |
| N3 | S1 | O1 | O2 | 126.1° | 120.8° |
| N3 | S1 | C10 | O2 | 115.3° | 115.5° |
| N3 | S1 | C10 | C11 | 134.1° | 142.3° |
| N3 | S1 | C10 | C9 | 46.9° | 38.5° |
| S1 | N3 | H2 | H3 | 120.0° | 135.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 178.0° | 175.7° |
| C4 | C5 | C6 | O3 | 1.3° | 12.2° |
| C5 | C4 | C3 | O5 | 178.5° | 180.0° |
| C3 | C4 | C5 | C6 | 179.1° | 179.4° |
| C4 | C3 | C2 | H1 | 178.6° | 180.0° |
| C4 | C3 | O5 | H21 | 0.2° | 0.1° |
| C5 | C6 | N2 | O3 | 179.1° | 171.7° |
| C5 | C6 | N2 | IR1 | 0.9° | 11.4° |
| C5 | C6 | N2 | C23 | 178.9° | 155.9° |
| C6 | C5 | C4 | H4 | 0.9° | 0.6° |
| C6 | N2 | IR1 | C13 | 170.3° | 176.9° |
| C6 | N2 | IR1 | C14 | 135.9° | 168.1° |
| C6 | N2 | IR1 | C15 | 109.0° | 77.2° |
| C6 | N2 | IR1 | C16 | 109.5° | 101.1° |
| C6 | N2 | IR1 | C17 | 145.3° | 140.0° |
| C6 | N2 | IR1 | C23 | 177.5° | 168.1° |
| C6 | N2 | C23 | C24 | 102.7° | 72.1° |
| C6 | N2 | IR1 | CL1 | 101.3° | 97.9° |
| C6 | N2 | C23 | H26 | 135.6° | 49.5° |
| C6 | N2 | C23 | H27 | 19.1° | 166.3° |
| O3 | C6 | N2 | IR1 | 180.0° | 176.9° |
| O3 | C6 | N2 | C23 | 2.0° | 15.7° |
| O1 | S1 | C10 | O2 | 128.3° | 129.1° |
| O1 | S1 | C10 | C11 | 109.5° | 102.3° |
| O1 | S1 | C10 | C9 | 69.5° | 76.9° |
| O1 | S1 | N3 | H2 | 180.0° | 52.1° |
| O1 | S1 | N3 | H3 | 60.0° | 84.3° |
| C14 | C13 | C22 | C17 | 177.2° | 179.3° |
| C14 | C13 | C22 | IR1 | 89.2° | 90.5° |
| C14 | C13 | C17 | IR1 | 57.9° | 61.2° |
| C13 | C14 | C21 | C15 | 178.5° | 179.7° |
| C13 | C14 | C21 | IR1 | 90.9° | 90.4° |
| C13 | C14 | C15 | IR1 | 58.4° | 61.9° |
| C13 | C14 | C15 | C20 | 177.8° | 177.4° |
| C13 | C14 | C15 | C16 | 1.5° | 0.1° |
| C14 | C13 | C17 | C16 | 0.7° | 0.0° |
| C13 | C14 | IR1 | C16 | 81.8° | 79.8° |
| C14 | C13 | C17 | C18 | 178.5° | 178.4° |
| C14 | C13 | IR1 | N2 | 148.3° | 172.6° |
| C14 | C13 | IR1 | CL1 | 82.1° | 91.4° |
| C13 | C14 | C21 | H5 | 180.0° | 144.7° |
| C13 | C14 | C21 | H6 | 60.0° | 25.1° |
| C13 | C14 | C21 | H7 | 60.0° | 95.2° |
| C14 | C13 | C22 | H14 | 180.0° | 132.0° |
| C14 | C13 | C22 | H15 | 60.0° | 12.1° |
| C14 | C13 | C22 | H16 | 60.0° | 108.3° |
| C22 | C13 | C17 | IR1 | 119.8° | 118.2° |
| C22 | C13 | C14 | C21 | 2.4° | 0.3° |
| C22 | C13 | C14 | C15 | 178.9° | 179.4° |
| C22 | C13 | IR1 | C15 | 159.7° | 161.2° |
| C22 | C13 | C17 | C16 | 178.3° | 179.4° |
| C22 | C13 | IR1 | C16 | 156.0° | 156.1° |
| C22 | C13 | C17 | C18 | 3.9° | 2.3° |
| C22 | C13 | IR1 | N2 | 27.4° | 49.4° |
| C22 | C13 | IR1 | CL1 | 38.8° | 31.9° |
| C13 | C22 | H14 | H15 | 120.0° | 121.0° |
| C13 | C22 | H14 | H16 | 120.0° | 120.0° |
| C13 | C22 | H15 | H16 | 120.0° | 120.6° |
| C17 | C13 | C14 | C21 | 179.9° | 179.6° |
| C17 | C13 | C14 | C15 | 1.3° | 0.1° |
| C13 | C17 | C16 | C15 | 0.3° | 0.1° |
| C13 | C17 | IR1 | C15 | 83.1° | 80.6° |
| C13 | C17 | C16 | C19 | 176.6° | 177.8° |
| C13 | C17 | C16 | C18 | 177.8° | 178.4° |
| C13 | C17 | C16 | IR1 | 57.7° | 61.3° |
| C13 | C17 | C18 | IR1 | 89.7° | 92.0° |
| C17 | C13 | IR1 | N2 | 91.5° | 69.5° |
| C17 | C13 | IR1 | CL1 | 157.7° | 150.8° |
| C17 | C13 | C22 | H14 | 2.9° | 48.7° |
| C17 | C13 | C22 | H15 | 117.2° | 168.6° |
| C17 | C13 | C22 | H16 | 122.9° | 71.0° |
| C13 | C17 | C18 | H17 | 180.0° | 100.8° |
| C13 | C17 | C18 | H18 | 60.0° | 19.4° |
| C13 | C17 | C18 | H19 | 60.0° | 139.3° |
| C13 | IR1 | C15 | C20 | 158.6° | 161.2° |
| C13 | IR1 | C16 | C15 | 82.7° | 80.5° |
| C13 | IR1 | C15 | N2 | 82.9° | 115.5° |
| C13 | IR1 | C15 | CL1 | 65.5° | 70.5° |
| C13 | IR1 | C16 | C19 | 155.8° | 158.6° |
| C13 | IR1 | C16 | N2 | 97.4° | 117.2° |
| C13 | IR1 | C16 | CL1 | 25.4° | 17.7° |
| C13 | IR1 | N2 | CL1 | 69.0° | 85.2° |
| C13 | IR1 | N2 | C23 | 7.2° | 15.0° |
| IR1 | C13 | C22 | H14 | 90.8° | 137.5° |
| IR1 | C13 | C22 | H15 | 29.2° | 102.6° |
| IR1 | C13 | C22 | H16 | 149.2° | 17.8° |
| C21 | C14 | C15 | IR1 | 122.8° | 117.8° |
| C21 | C14 | C15 | C20 | 1.0° | 2.8° |
| C21 | C14 | C15 | C16 | 179.7° | 179.6° |
| C21 | C14 | IR1 | C16 | 156.1° | 158.3° |
| C21 | C14 | IR1 | C17 | 160.2° | 159.3° |
| C21 | C14 | IR1 | N2 | 69.8° | 101.8° |
| C21 | C14 | IR1 | CL1 | 35.7° | 32.9° |
| C14 | C21 | H5 | H6 | 120.0° | 120.7° |
| C14 | C21 | H5 | H7 | 120.0° | 120.3° |
| C14 | C21 | H6 | H7 | 120.0° | 120.5° |
| C14 | C15 | C20 | C16 | 179.2° | 177.2° |
| C14 | C15 | C20 | IR1 | 90.1° | 92.6° |
| C14 | C15 | C16 | IR1 | 56.4° | 61.7° |
| C14 | C15 | C16 | C19 | 177.3° | 177.8° |
| C14 | C15 | C16 | C17 | 1.1° | 0.1° |
| C14 | C15 | IR1 | C17 | 84.6° | 80.4° |
| C15 | C14 | IR1 | N2 | 170.8° | 137.4° |
| C15 | C14 | IR1 | CL1 | 155.1° | 153.7° |
| C15 | C14 | C21 | H5 | 1.5° | 34.9° |
| C15 | C14 | C21 | H6 | 118.5° | 154.6° |
| C15 | C14 | C21 | H7 | 121.5° | 85.1° |
| C14 | C15 | C20 | H8 | 180.0° | 134.2° |
| C14 | C15 | C20 | H9 | 60.0° | 14.3° |
| C14 | C15 | C20 | H10 | 60.0° | 105.9° |
| C14 | IR1 | C16 | C19 | 158.8° | 158.5° |
| C14 | IR1 | C17 | C16 | 82.2° | 80.5° |
| C14 | IR1 | C16 | N2 | 142.8° | 160.0° |
| C14 | IR1 | C16 | CL1 | 20.0° | 25.1° |
| C14 | IR1 | C17 | C18 | 156.6° | 160.3° |
| C14 | IR1 | C17 | N2 | 139.4° | 164.4° |
| C14 | IR1 | C17 | CL1 | 62.4° | 73.1° |
| C14 | IR1 | N2 | CL1 | 34.6° | 70.1° |
| C14 | IR1 | N2 | C23 | 41.6° | 0.0° |
| IR1 | C14 | C21 | H5 | 89.1° | 54.4° |
| IR1 | C14 | C21 | H6 | 150.9° | 65.3° |
| IR1 | C14 | C21 | H7 | 30.9° | 174.4° |
| C20 | C15 | C16 | IR1 | 124.2° | 120.7° |
| C20 | C15 | C16 | C19 | 2.0° | 0.2° |
| C20 | C15 | C16 | C17 | 178.2° | 177.6° |
| C20 | C15 | IR1 | C17 | 156.0° | 156.2° |
| C20 | C15 | IR1 | N2 | 118.5° | 83.4° |
| C20 | C15 | IR1 | CL1 | 93.1° | 90.7° |
| C15 | C20 | H8 | H9 | 120.0° | 121.0° |
| C15 | C20 | H8 | H10 | 120.0° | 120.1° |
| C15 | C20 | H9 | H10 | 120.0° | 120.5° |
| C15 | C16 | C19 | C17 | 175.7° | 177.3° |
| C15 | C16 | C19 | IR1 | 93.8° | 90.8° |
| C15 | C16 | C17 | IR1 | 58.0° | 61.3° |
| C15 | C16 | C17 | C18 | 177.5° | 178.4° |
| C16 | C15 | IR1 | N2 | 0.5° | 35.6° |
| C16 | C15 | IR1 | CL1 | 147.9° | 150.4° |
| C16 | C15 | C20 | H8 | 0.8° | 48.6° |
| C16 | C15 | C20 | H9 | 119.2° | 168.5° |
| C16 | C15 | C20 | H10 | 120.8° | 71.3° |
| C15 | C16 | C19 | H11 | 180.0° | 147.3° |
| C15 | C16 | C19 | H12 | 60.0° | 27.8° |
| C15 | C16 | C19 | H13 | 60.0° | 92.5° |
| C15 | IR1 | C17 | C18 | 158.5° | 156.7° |
| C15 | IR1 | C17 | N2 | 175.7° | 152.6° |
| C15 | IR1 | C17 | CL1 | 107.3° | 116.0° |
| C15 | IR1 | N2 | CL1 | 149.7° | 175.1° |
| C15 | IR1 | N2 | C23 | 73.5° | 114.8° |
| IR1 | C15 | C20 | H8 | 89.8° | 41.6° |
| IR1 | C15 | C20 | H9 | 150.1° | 78.2° |
| IR1 | C15 | C20 | H10 | 30.2° | 161.5° |
| C19 | C16 | C17 | IR1 | 125.7° | 120.9° |
| C19 | C16 | C17 | C18 | 1.2° | 0.6° |
| C19 | C16 | IR1 | N2 | 58.4° | 41.5° |
| C19 | C16 | IR1 | CL1 | 178.8° | 176.4° |
| C16 | C19 | H11 | H12 | 120.0° | 120.8° |
| C16 | C19 | H11 | H13 | 120.0° | 120.4° |
| C16 | C19 | H12 | H13 | 120.0° | 120.5° |
| C16 | C17 | C18 | IR1 | 92.9° | 89.8° |
| C17 | C16 | IR1 | N2 | 59.2° | 79.8° |
| C17 | C16 | IR1 | CL1 | 63.7° | 55.1° |
| C17 | C16 | C19 | H11 | 4.4° | 35.3° |
| C17 | C16 | C19 | H12 | 115.7° | 154.8° |
| C17 | C16 | C19 | H13 | 124.3° | 84.9° |
| C16 | C17 | C18 | H17 | 2.6° | 77.3° |
| C16 | C17 | C18 | H18 | 122.6° | 162.5° |
| C16 | C17 | C18 | H19 | 117.4° | 42.6° |
| C16 | IR1 | N2 | CL1 | 149.3° | 161.0° |
| C16 | IR1 | N2 | C23 | 73.1° | 90.8° |
| IR1 | C16 | C19 | H11 | 86.1° | 56.5° |
| IR1 | C16 | C19 | H12 | 153.8° | 63.0° |
| IR1 | C16 | C19 | H13 | 33.9° | 176.7° |
| C18 | C17 | IR1 | N2 | 17.2° | 4.1° |
| C18 | C17 | IR1 | CL1 | 94.2° | 87.3° |
| C17 | C18 | H17 | H18 | 120.0° | 121.1° |
| C17 | C18 | H17 | H19 | 120.0° | 120.3° |
| C17 | C18 | H18 | H19 | 120.0° | 120.6° |
| C17 | IR1 | N2 | CL1 | 113.4° | 122.0° |
| C17 | IR1 | N2 | C23 | 37.2° | 51.9° |
| IR1 | C17 | C18 | H17 | 90.3° | 167.1° |
| IR1 | C17 | C18 | H18 | 29.7° | 72.6° |
| IR1 | C17 | C18 | H19 | 149.7° | 47.3° |
| IR1 | N2 | C23 | C24 | 79.9° | 121.0° |
| IR1 | N2 | C23 | H26 | 41.9° | 117.3° |
| IR1 | N2 | C23 | H27 | 158.3° | 0.6° |
| O5 | C3 | C2 | H1 | 1.5° | 0.0° |
| O5 | C3 | C4 | H4 | 1.5° | 0.0° |
| S1 | C10 | C11 | C9 | 179.1° | 179.2° |
| S1 | C10 | C11 | C12 | 178.9° | 179.8° |
| S1 | C10 | C9 | C8 | 179.3° | 179.7° |
| C10 | S1 | N3 | H2 | 65.8° | 63.5° |
| C10 | S1 | N3 | H3 | 54.2° | 160.1° |
| S1 | C10 | C11 | H22 | 1.1° | 0.6° |
| S1 | C10 | C9 | H24 | 0.7° | 0.6° |
| O2 | S1 | C10 | C11 | 18.8° | 26.8° |
| O2 | S1 | C10 | C9 | 162.2° | 154.0° |
| O2 | S1 | N3 | H2 | 47.1° | 179.7° |
| O2 | S1 | N3 | H3 | 167.2° | 43.9° |
| C10 | C11 | C12 | H22 | 180.0° | 179.6° |
| C10 | C11 | C12 | C7 | 1.7° | 0.1° |
| C11 | C10 | C9 | C8 | 1.6° | 0.5° |
| C10 | C11 | C12 | H23 | 178.3° | 179.8° |
| C11 | C10 | C9 | H24 | 178.4° | 179.8° |
| C9 | C10 | C11 | C12 | 0.2° | 0.6° |
| C10 | C9 | C8 | H24 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 2.1° | 0.3° |
| C9 | C10 | C11 | H22 | 179.8° | 179.8° |
| C10 | C9 | C8 | H25 | 177.9° | 179.6° |
| C11 | C12 | C7 | H23 | 180.0° | 179.7° |
| C11 | C12 | C7 | C8 | 1.4° | 0.9° |
| C11 | C12 | C7 | C24 | 178.5° | 179.2° |
| C12 | C7 | C8 | C9 | 0.6° | 1.0° |
| C12 | C7 | C8 | C24 | 177.0° | 178.4° |
| C12 | C7 | C24 | C23 | 104.3° | 112.8° |
| C7 | C12 | C11 | H22 | 178.3° | 179.5° |
| C12 | C7 | C8 | H25 | 179.4° | 179.7° |
| C12 | C7 | C24 | H28 | 133.5° | 9.5° |
| C12 | C7 | C24 | H29 | 17.9° | 125.0° |
| C9 | C8 | C7 | H25 | 180.0° | 179.3° |
| C9 | C8 | C7 | C24 | 176.4° | 179.4° |
| C8 | C7 | C24 | C23 | 78.6° | 68.9° |
| C8 | C7 | C12 | H23 | 178.6° | 179.4° |
| C7 | C8 | C9 | H24 | 177.9° | 179.4° |
| C8 | C7 | C24 | H28 | 43.6° | 168.9° |
| C8 | C7 | C24 | H29 | 159.2° | 53.3° |
| C24 | C23 | N2 | H26 | 121.8° | 121.7° |
| C24 | C23 | N2 | H27 | 121.8° | 121.6° |
| C23 | C24 | C7 | H28 | 122.2° | 122.3° |
| C23 | C24 | C7 | H29 | 122.2° | 122.2° |
| C24 | C23 | H26 | H27 | 114.1° | 118.0° |
| C23 | C24 | H28 | H29 | 112.6° | 116.5° |
| N2 | C23 | C24 | C7 | 158.3° | 174.2° |
| C23 | N2 | IR1 | CL1 | 76.2° | 70.1° |
| N2 | C23 | H26 | H27 | 114.1° | 117.6° |
| N2 | C23 | C24 | H28 | 79.5° | 51.7° |
| N2 | C23 | C24 | H29 | 36.1° | 63.6° |
| C24 | C7 | C12 | H23 | 1.5° | 1.0° |
| C24 | C7 | C8 | H25 | 3.6° | 1.4° |
| C7 | C24 | C23 | H26 | 79.9° | 52.6° |
| C7 | C24 | C23 | H27 | 36.5° | 64.4° |
| C7 | C24 | H28 | H29 | 112.6° | 116.8° |
| H1 | C2 | C1 | H20 | 0.8° | 1.0° |
| H5 | C21 | H6 | H7 | 120.0° | 119.0° |
| H8 | C20 | H9 | H10 | 120.0° | 118.9° |
| H11 | C19 | H12 | H13 | 120.0° | 118.9° |
| H14 | C22 | H15 | H16 | 120.0° | 118.9° |
| H17 | C18 | H18 | H19 | 120.0° | 119.0° |
| H22 | C11 | C12 | H23 | 1.7° | 0.2° |
| H24 | C9 | C8 | H25 | 2.1° | 0.1° |
| H26 | C23 | C24 | H28 | 42.3° | 69.9° |
| H26 | C23 | C24 | H29 | 157.9° | 174.8° |
| H27 | C23 | C24 | H28 | 158.7° | 173.1° |
| H27 | C23 | C24 | H29 | 85.7° | 57.8° |
