S31
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.37Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.37Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | N5 | doub | 1.34Å | 1.36Å | Aromatic |
| C19 | C15 | doub | 1.39Å | 1.36Å | Aromatic |
| N7 | N8 | doub | 1.13Å | 1.16Å | |
| N5 | C15 | sing | 1.35Å | 1.35Å | Aromatic |
| N5 | CU1 | sing | 2.05Å | 2.11Å | |
| N8 | N9 | doub | 1.13Å | 1.14Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| N9 | CU1 | sing | 2.04Å | 1.87Å | |
| O3 | CU1 | sing | 1.98Å | 2.29Å | |
| CU1 | N6 | sing | 2.05Å | 2.04Å | |
| CU1 | N4 | sing | 2.42Å | 2.14Å | |
| C23 | C24 | doub | 1.38Å | 1.35Å | Aromatic |
| C23 | N6 | sing | 1.34Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.59Å | |
| C24 | C25 | sing | 1.37Å | 1.36Å | Aromatic |
| N6 | C22 | doub | 1.35Å | 1.37Å | Aromatic |
| C12 | N4 | sing | 1.52Å | 1.50Å | |
| C12 | C27 | sing | 1.55Å | 1.64Å | |
| C13 | N4 | sing | 1.50Å | 1.57Å | |
| N4 | C20 | sing | 1.50Å | 1.35Å | |
| C25 | C26 | doub | 1.38Å | 1.36Å | Aromatic |
| C11 | N3 | sing | 1.46Å | 1.54Å | |
| C11 | C27 | sing | 1.53Å | 1.52Å | |
| O2 | C10 | doub | 1.24Å | 1.33Å | |
| C22 | C26 | sing | 1.39Å | 1.36Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.35Å | |
| C10 | N3 | sing | 1.34Å | 1.30Å | |
| C10 | C9 | sing | 1.51Å | 1.57Å | |
| C20 | C21 | sing | 1.53Å | 1.33Å | |
| C9 | C8 | sing | 1.52Å | 1.56Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| C7 | C6 | sing | 1.54Å | 1.49Å | |
| C6 | C5 | sing | 1.54Å | 1.53Å | |
| C5 | C4 | sing | 1.57Å | 1.61Å | |
| C5 | S1 | sing | 1.82Å | 1.75Å | |
| N2 | C4 | sing | 1.45Å | 1.46Å | |
| N2 | C1 | sing | 1.35Å | 1.27Å | |
| C4 | C2 | sing | 1.55Å | 1.59Å | |
| S1 | C3 | sing | 1.79Å | 1.75Å | |
| C1 | O1 | doub | 1.24Å | 1.35Å | |
| C1 | N1 | sing | 1.35Å | 1.25Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.45Å | 1.48Å | |
| C9 | H1 | sing | 0.98Å | 1.10Å | |
| C9 | H2 | sing | 0.98Å | 1.10Å | |
| C8 | H3 | sing | 0.98Å | 1.10Å | |
| C8 | H4 | sing | 0.98Å | 1.10Å | |
| C7 | H5 | sing | 0.98Å | 1.10Å | |
| C7 | H6 | sing | 0.98Å | 1.10Å | |
| C6 | H7 | sing | 0.98Å | 1.10Å | |
| C6 | H8 | sing | 0.98Å | 1.10Å | |
| C5 | H9 | sing | 1.00Å | 1.10Å | |
| C4 | H10 | sing | 0.99Å | 1.10Å | |
| N2 | H11 | sing | 0.86Å | 1.00Å | |
| C3 | H12 | sing | 0.99Å | 1.10Å | |
| C3 | H13 | sing | 0.99Å | 1.10Å | |
| C2 | H14 | sing | 0.99Å | 1.10Å | |
| N1 | H15 | sing | 0.86Å | 1.00Å | |
| N3 | H16 | sing | 0.88Å | 1.00Å | |
| C11 | H17 | sing | 0.98Å | 1.10Å | |
| C11 | H18 | sing | 0.98Å | 1.10Å | |
| C12 | H19 | sing | 0.98Å | 1.10Å | |
| C12 | H20 | sing | 0.98Å | 1.10Å | |
| C27 | H21 | sing | 0.98Å | 1.10Å | |
| C27 | H22 | sing | 0.98Å | 1.10Å | |
| C13 | H23 | sing | 0.98Å | 1.10Å | |
| C13 | H24 | sing | 0.98Å | 1.10Å | |
| C20 | H25 | sing | 0.98Å | 1.10Å | |
| C20 | H26 | sing | 0.98Å | 1.10Å | |
| C21 | H27 | sing | 0.98Å | 1.10Å | |
| C21 | H28 | sing | 0.98Å | 1.10Å | |
| C26 | H29 | sing | 0.93Å | 1.08Å | |
| C25 | H30 | sing | 0.94Å | 1.08Å | |
| C24 | H31 | sing | 0.94Å | 1.08Å | |
| C23 | H32 | sing | 0.94Å | 1.08Å | |
| C14 | H34 | sing | 0.98Å | 1.10Å | |
| C14 | H35 | sing | 0.98Å | 1.10Å | |
| C16 | H36 | sing | 0.94Å | 1.08Å | |
| C17 | H37 | sing | 0.94Å | 1.08Å | |
| C18 | H38 | sing | 0.94Å | 1.08Å | |
| C19 | H39 | sing | 0.93Å | 1.08Å | |
| H33 | O3 | sing | 0.86Å | 0.95Å | |
| H40 | O3 | sing | 0.86Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 118.3° | 118.5° |
| C17 | C18 | C19 | 121.1° | 119.1° |
| C18 | C17 | H37 | 120.8° | 120.8° |
| C17 | C18 | H38 | 119.4° | 120.5° |
| C17 | C16 | N5 | 120.4° | 123.8° |
| C17 | C16 | H36 | 119.8° | 118.3° |
| C16 | C17 | H37 | 120.8° | 120.6° |
| C18 | C19 | C15 | 120.6° | 119.5° |
| C19 | C18 | H38 | 119.5° | 120.4° |
| C18 | C19 | H39 | 119.7° | 120.4° |
| C16 | N5 | C15 | 121.6° | 117.8° |
| C16 | N5 | CU1 | 110.9° | 118.9° |
| N5 | C16 | H36 | 119.8° | 117.9° |
| C19 | C15 | N5 | 118.0° | 121.3° |
| C19 | C15 | C14 | 119.1° | 121.2° |
| C15 | C19 | H39 | 119.7° | 120.0° |
| N7 | N8 | N9 | 179.6° | 179.6° |
| C15 | N5 | CU1 | 127.4° | 123.3° |
| N5 | C15 | C14 | 122.9° | 117.5° |
| N5 | CU1 | N9 | 68.3° | 80.3° |
| N5 | CU1 | O3 | 94.2° | 94.0° |
| N5 | CU1 | N6 | 178.3° | 164.5° |
| N5 | CU1 | N4 | 93.6° | 98.0° |
| N8 | N9 | CU1 | 173.3° | 175.3° |
| C15 | C14 | C13 | 116.1° | 112.9° |
| C15 | C14 | H34 | 107.8° | 108.7° |
| C15 | C14 | H35 | 107.8° | 109.1° |
| N9 | CU1 | O3 | 146.8° | 129.0° |
| N9 | CU1 | N6 | 110.1° | 85.2° |
| N9 | CU1 | N4 | 112.8° | 129.9° |
| O3 | CU1 | N6 | 86.8° | 99.4° |
| O3 | CU1 | N4 | 95.6° | 101.1° |
| CU1 | O3 | H33 | 109.5° | 112.1° |
| CU1 | O3 | H40 | 109.5° | 112.9° |
| N6 | CU1 | N4 | 87.7° | 87.1° |
| CU1 | N6 | C23 | 114.5° | 124.6° |
| CU1 | N6 | C22 | 122.3° | 117.4° |
| CU1 | N4 | C12 | 113.8° | 101.7° |
| CU1 | N4 | C13 | 98.1° | 99.0° |
| CU1 | N4 | C20 | 120.4° | 106.9° |
| C24 | C23 | N6 | 118.7° | 123.6° |
| C23 | C24 | C25 | 118.7° | 118.7° |
| C23 | C24 | H31 | 120.6° | 120.7° |
| C24 | C23 | H32 | 120.6° | 118.5° |
| C23 | N6 | C22 | 122.9° | 117.6° |
| N6 | C23 | H32 | 120.6° | 117.9° |
| C14 | C13 | N4 | 126.7° | 119.8° |
| C14 | C13 | H23 | 105.0° | 107.5° |
| C14 | C13 | H24 | 105.0° | 107.2° |
| C13 | C14 | H34 | 107.8° | 110.0° |
| C13 | C14 | H35 | 107.8° | 108.8° |
| C24 | C25 | C26 | 122.6° | 119.0° |
| C24 | C25 | H30 | 118.7° | 120.5° |
| C25 | C24 | H31 | 120.7° | 120.6° |
| N6 | C22 | C26 | 117.8° | 121.6° |
| N6 | C22 | C21 | 121.9° | 117.0° |
| N4 | C12 | C27 | 114.9° | 119.8° |
| C12 | N4 | C13 | 92.7° | 114.7° |
| C12 | N4 | C20 | 113.0° | 114.8° |
| N4 | C12 | H19 | 108.1° | 107.6° |
| N4 | C12 | H20 | 108.1° | 107.4° |
| C12 | C27 | C11 | 84.6° | 116.3° |
| C27 | C12 | H19 | 108.1° | 107.6° |
| C27 | C12 | H20 | 108.1° | 107.5° |
| C12 | C27 | H21 | 115.3° | 108.4° |
| C12 | C27 | H22 | 115.3° | 108.9° |
| C13 | N4 | C20 | 114.5° | 116.7° |
| N4 | C13 | H23 | 105.0° | 107.4° |
| N4 | C13 | H24 | 105.0° | 107.9° |
| N4 | C20 | C21 | 115.7° | 115.5° |
| N4 | C20 | H25 | 107.9° | 108.8° |
| N4 | C20 | H26 | 107.9° | 109.3° |
| C25 | C26 | C22 | 119.1° | 119.4° |
| C25 | C26 | H29 | 120.5° | 120.5° |
| C26 | C25 | H30 | 118.7° | 120.4° |
| N3 | C11 | C27 | 102.0° | 112.7° |
| C11 | N3 | C10 | 118.2° | 127.7° |
| C11 | N3 | H16 | 120.9° | 114.2° |
| N3 | C11 | H17 | 111.3° | 108.8° |
| N3 | C11 | H18 | 111.3° | 109.0° |
| C27 | C11 | H17 | 111.3° | 109.2° |
| C27 | C11 | H18 | 111.3° | 109.3° |
| C11 | C27 | H21 | 115.3° | 108.3° |
| C11 | C27 | H22 | 115.3° | 108.3° |
| O2 | C10 | N3 | 122.7° | 122.1° |
| O2 | C10 | C9 | 115.4° | 120.5° |
| C26 | C22 | C21 | 120.3° | 121.4° |
| C22 | C26 | H29 | 120.4° | 120.1° |
| C22 | C21 | C20 | 117.8° | 111.8° |
| C22 | C21 | H27 | 107.3° | 109.5° |
| C22 | C21 | H28 | 107.3° | 109.1° |
| N3 | C10 | C9 | 121.5° | 117.4° |
| C10 | N3 | H16 | 120.9° | 118.0° |
| C10 | C9 | C8 | 110.3° | 112.6° |
| C10 | C9 | H1 | 109.2° | 109.0° |
| C10 | C9 | H2 | 109.3° | 109.1° |
| C21 | C20 | H25 | 107.9° | 108.1° |
| C21 | C20 | H26 | 107.9° | 107.7° |
| C20 | C21 | H27 | 107.3° | 109.4° |
| C20 | C21 | H28 | 107.3° | 109.4° |
| C9 | C8 | C7 | 108.8° | 117.2° |
| C8 | C9 | H1 | 109.3° | 109.0° |
| C8 | C9 | H2 | 109.3° | 109.2° |
| C9 | C8 | H3 | 109.6° | 108.3° |
| C9 | C8 | H4 | 109.6° | 108.1° |
| C8 | C7 | C6 | 114.0° | 117.7° |
| C7 | C8 | H3 | 109.6° | 108.8° |
| C7 | C8 | H4 | 109.7° | 107.4° |
| C8 | C7 | H5 | 108.3° | 107.4° |
| C8 | C7 | H6 | 108.3° | 108.3° |
| C7 | C6 | C5 | 118.4° | 116.4° |
| C6 | C7 | H5 | 108.3° | 108.7° |
| C6 | C7 | H6 | 108.3° | 108.1° |
| C7 | C6 | H7 | 107.2° | 107.9° |
| C7 | C6 | H8 | 107.2° | 108.7° |
| C6 | C5 | C4 | 116.0° | 119.2° |
| C6 | C5 | S1 | 121.3° | 113.8° |
| C5 | C6 | H7 | 107.2° | 108.1° |
| C5 | C6 | H8 | 107.2° | 108.4° |
| C6 | C5 | H9 | 104.5° | 107.4° |
| C4 | C5 | S1 | 106.5° | 101.1° |
| C5 | C4 | N2 | 108.4° | 116.4° |
| C5 | C4 | C2 | 109.3° | 108.1° |
| C4 | C5 | H9 | 103.7° | 107.4° |
| C5 | C4 | H10 | 111.9° | 110.2° |
| C5 | S1 | C3 | 88.3° | 90.3° |
| S1 | C5 | H9 | 102.5° | 107.2° |
| C4 | N2 | C1 | 106.3° | 113.4° |
| N2 | C4 | C2 | 100.2° | 101.7° |
| N2 | C4 | H10 | 114.2° | 109.7° |
| C4 | N2 | H11 | 126.8° | 124.9° |
| N2 | C1 | O1 | 121.6° | 126.1° |
| N2 | C1 | N1 | 125.7° | 107.8° |
| C1 | N2 | H11 | 126.9° | 121.7° |
| C4 | C2 | C3 | 101.7° | 108.9° |
| C4 | C2 | N1 | 105.3° | 102.4° |
| C2 | C4 | H10 | 112.2° | 110.3° |
| C4 | C2 | H14 | 111.8° | 110.8° |
| S1 | C3 | C2 | 112.4° | 107.0° |
| S1 | C3 | H12 | 108.7° | 110.3° |
| S1 | C3 | H13 | 108.7° | 110.4° |
| O1 | C1 | N1 | 112.5° | 126.1° |
| C1 | N1 | C2 | 102.3° | 113.0° |
| C1 | N1 | H15 | 128.9° | 122.4° |
| C3 | C2 | N1 | 110.8° | 113.6° |
| C2 | C3 | H12 | 108.7° | 110.3° |
| C2 | C3 | H13 | 108.7° | 110.4° |
| C3 | C2 | H14 | 112.7° | 110.7° |
| N1 | C2 | H14 | 113.6° | 110.2° |
| C2 | N1 | H15 | 128.8° | 124.6° |
| H1 | C9 | H2 | 109.4° | 107.9° |
| H3 | C8 | H4 | 109.5° | 106.5° |
| H5 | C7 | H6 | 109.5° | 106.0° |
| H7 | C6 | H8 | 109.5° | 106.9° |
| H12 | C3 | H13 | 109.5° | 108.5° |
| H17 | C11 | H18 | 109.5° | 107.6° |
| H19 | C12 | H20 | 109.5° | 106.2° |
| H21 | C27 | H22 | 109.4° | 106.3° |
| H23 | C13 | H24 | 109.5° | 106.4° |
| H25 | C20 | H26 | 109.4° | 107.1° |
| H27 | C21 | H28 | 109.5° | 107.6° |
| H34 | C14 | H35 | 109.5° | 107.2° |
| H33 | O3 | H40 | 109.5° | 108.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H37 | 180.0° | 180.0° |
| C17 | C18 | C19 | H38 | 180.0° | 179.9° |
| C18 | C17 | C16 | N5 | 0.9° | 0.3° |
| C17 | C18 | C19 | C15 | 1.2° | 0.4° |
| C18 | C17 | C16 | H36 | 179.1° | 179.9° |
| C17 | C18 | C19 | H39 | 178.8° | 180.0° |
| C16 | C17 | C18 | C19 | 0.7° | 0.0° |
| C17 | C16 | N5 | H36 | 180.0° | 179.6° |
| C17 | C16 | N5 | C15 | 2.2° | 0.9° |
| C17 | C16 | N5 | CU1 | 178.6° | 176.8° |
| C16 | C17 | C18 | H38 | 179.3° | 179.9° |
| C18 | C19 | C15 | H39 | 180.0° | 179.6° |
| C18 | C19 | C15 | N5 | 0.1° | 1.0° |
| C18 | C19 | C15 | C14 | 178.7° | 179.3° |
| C19 | C18 | C17 | H37 | 179.2° | 180.0° |
| C16 | N5 | C15 | C19 | 1.7° | 1.2° |
| C16 | N5 | C15 | CU1 | 175.7° | 177.5° |
| C16 | N5 | C15 | C14 | 179.7° | 179.5° |
| C16 | N5 | CU1 | N9 | 93.2° | 75.0° |
| C16 | N5 | CU1 | O3 | 57.7° | 54.0° |
| C16 | N5 | CU1 | N6 | 63.8° | 96.0° |
| C16 | N5 | CU1 | N4 | 153.6° | 155.8° |
| N5 | C16 | C17 | H37 | 179.1° | 179.8° |
| C19 | C15 | N5 | C14 | 178.6° | 178.3° |
| C19 | C15 | N5 | CU1 | 177.5° | 176.3° |
| C19 | C15 | C14 | C13 | 178.2° | 126.5° |
| C19 | C15 | C14 | H34 | 60.8° | 111.2° |
| C19 | C15 | C14 | H35 | 57.3° | 5.5° |
| C15 | C19 | C18 | H38 | 178.8° | 179.5° |
| N7 | N8 | N9 | CU1 | 145.0° | 11.3° |
| C15 | N5 | CU1 | N9 | 82.9° | 102.6° |
| C15 | N5 | CU1 | O3 | 126.2° | 128.5° |
| C15 | N5 | CU1 | N6 | 112.3° | 81.5° |
| C15 | N5 | CU1 | N4 | 30.3° | 26.7° |
| N5 | C15 | C14 | C13 | 0.4° | 55.2° |
| N5 | C15 | C14 | H34 | 120.6° | 67.1° |
| N5 | C15 | C14 | H35 | 121.3° | 176.2° |
| C15 | N5 | C16 | H36 | 177.8° | 179.5° |
| N5 | C15 | C19 | H39 | 179.9° | 179.4° |
| N5 | CU1 | N9 | N8 | 165.3° | 90.6° |
| CU1 | N5 | C15 | C14 | 3.9° | 2.0° |
| N5 | CU1 | N9 | O3 | 62.3° | 87.2° |
| N5 | CU1 | N9 | N6 | 179.1° | 174.5° |
| N5 | CU1 | N9 | N4 | 84.7° | 92.3° |
| N5 | CU1 | O3 | N6 | 178.5° | 172.2° |
| N5 | CU1 | O3 | N4 | 94.1° | 98.9° |
| N5 | CU1 | N6 | N4 | 142.6° | 109.6° |
| N5 | CU1 | N6 | C23 | 53.8° | 114.1° |
| N5 | CU1 | N6 | C22 | 120.3° | 58.5° |
| N5 | CU1 | N4 | C12 | 46.5° | 116.1° |
| N5 | CU1 | N4 | C13 | 50.0° | 1.5° |
| N5 | CU1 | N4 | C20 | 174.7° | 123.2° |
| CU1 | N5 | C16 | H36 | 1.4° | 2.8° |
| N5 | CU1 | O3 | H33 | 180.0° | 44.2° |
| N5 | CU1 | O3 | H40 | 60.0° | 167.1° |
| N8 | N9 | CU1 | O3 | 103.1° | 3.4° |
| N8 | N9 | CU1 | N6 | 13.8° | 94.9° |
| N8 | N9 | CU1 | N4 | 110.0° | 177.1° |
| C15 | C14 | C13 | H34 | 121.0° | 121.6° |
| C15 | C14 | C13 | H35 | 120.9° | 121.3° |
| C15 | C14 | C13 | N4 | 43.0° | 92.1° |
| C15 | C14 | C13 | H23 | 79.3° | 145.1° |
| C15 | C14 | C13 | H24 | 165.3° | 31.1° |
| C15 | C14 | H34 | H35 | 117.0° | 117.8° |
| C14 | C15 | C19 | H39 | 1.3° | 1.1° |
| N9 | CU1 | O3 | N6 | 122.9° | 91.5° |
| N9 | CU1 | O3 | N4 | 149.6° | 179.7° |
| N9 | CU1 | N6 | N4 | 113.5° | 130.4° |
| N9 | CU1 | N6 | C23 | 82.9° | 93.3° |
| N9 | CU1 | N6 | C22 | 91.2° | 79.3° |
| N9 | CU1 | N4 | C12 | 114.5° | 159.9° |
| N9 | CU1 | N4 | C13 | 18.0° | 82.4° |
| N9 | CU1 | N4 | C20 | 106.7° | 39.2° |
| N9 | CU1 | O3 | H33 | 124.5° | 124.9° |
| N9 | CU1 | O3 | H40 | 115.5° | 112.2° |
| O3 | CU1 | N6 | N4 | 95.8° | 100.8° |
| O3 | CU1 | N6 | C23 | 67.8° | 35.5° |
| O3 | CU1 | N6 | C22 | 118.0° | 151.9° |
| O3 | CU1 | N4 | C12 | 48.0° | 20.4° |
| O3 | CU1 | N4 | C13 | 144.6° | 97.2° |
| O3 | CU1 | N4 | C20 | 90.8° | 141.1° |
| CU1 | O3 | H33 | H40 | 120.0° | 125.4° |
| CU1 | N6 | C23 | C24 | 177.7° | 171.6° |
| CU1 | N6 | C23 | C22 | 174.1° | 172.6° |
| N6 | CU1 | N4 | C12 | 134.6° | 78.6° |
| N6 | CU1 | N4 | C13 | 128.9° | 163.7° |
| N6 | CU1 | N4 | C20 | 4.3° | 42.1° |
| CU1 | N6 | C22 | C26 | 176.9° | 172.0° |
| CU1 | N6 | C22 | C21 | 1.2° | 7.0° |
| CU1 | N6 | C23 | H32 | 2.3° | 7.7° |
| N6 | CU1 | O3 | H33 | 1.5° | 143.6° |
| N6 | CU1 | O3 | H40 | 121.5° | 20.7° |
| N4 | CU1 | N6 | C23 | 163.6° | 136.3° |
| CU1 | N4 | C13 | C14 | 69.8° | 48.2° |
| N4 | CU1 | N6 | C22 | 22.3° | 51.1° |
| CU1 | N4 | C12 | C13 | 100.0° | 105.8° |
| CU1 | N4 | C12 | C20 | 141.9° | 115.0° |
| CU1 | N4 | C12 | C27 | 176.6° | 177.1° |
| CU1 | N4 | C13 | C20 | 128.8° | 114.2° |
| CU1 | N4 | C20 | C21 | 36.7° | 7.0° |
| CU1 | N4 | C12 | H19 | 55.8° | 53.9° |
| CU1 | N4 | C12 | H20 | 62.6° | 60.1° |
| CU1 | N4 | C13 | H23 | 52.5° | 171.0° |
| CU1 | N4 | C13 | H24 | 168.0° | 74.7° |
| CU1 | N4 | C20 | H25 | 157.6° | 128.8° |
| CU1 | N4 | C20 | H26 | 84.3° | 114.6° |
| N4 | CU1 | O3 | H33 | 85.9° | 54.7° |
| N4 | CU1 | O3 | H40 | 34.1° | 68.1° |
| C24 | C23 | N6 | H32 | 180.0° | 179.3° |
| C23 | C24 | C25 | H31 | 180.0° | 179.9° |
| C24 | C23 | N6 | C22 | 3.6° | 1.0° |
| C23 | C24 | C25 | C26 | 1.4° | 0.1° |
| C23 | C24 | C25 | H30 | 178.6° | 179.9° |
| N6 | C23 | C24 | C25 | 2.5° | 0.5° |
| C23 | N6 | C22 | C26 | 3.2° | 1.1° |
| C23 | N6 | C22 | C21 | 174.9° | 179.8° |
| N6 | C23 | C24 | H31 | 177.5° | 179.4° |
| C14 | C13 | N4 | C12 | 44.7° | 155.6° |
| C14 | C13 | N4 | H23 | 122.3° | 122.8° |
| C14 | C13 | N4 | H24 | 122.3° | 122.9° |
| C14 | C13 | N4 | C20 | 161.5° | 66.0° |
| C14 | C13 | H23 | H24 | 112.3° | 114.6° |
| C13 | C14 | H34 | H35 | 117.0° | 118.1° |
| C24 | C25 | C26 | H30 | 180.0° | 180.0° |
| C24 | C25 | C26 | C22 | 1.1° | 0.3° |
| C24 | C25 | C26 | H29 | 178.9° | 179.9° |
| C25 | C24 | C23 | H32 | 177.5° | 179.8° |
| N6 | C22 | C26 | C25 | 1.9° | 0.8° |
| N6 | C22 | C26 | C21 | 178.2° | 179.0° |
| N6 | C22 | C21 | C20 | 51.9° | 69.1° |
| N6 | C22 | C21 | H27 | 173.1° | 169.5° |
| N6 | C22 | C21 | H28 | 69.2° | 52.0° |
| N6 | C22 | C26 | H29 | 178.1° | 179.6° |
| C22 | N6 | C23 | H32 | 176.4° | 179.7° |
| N4 | C12 | C27 | H19 | 120.8° | 123.2° |
| N4 | C12 | C27 | H20 | 120.8° | 122.8° |
| C12 | N4 | C13 | C20 | 116.8° | 138.4° |
| N4 | C12 | C27 | C11 | 179.9° | 161.2° |
| C12 | N4 | C20 | C21 | 175.8° | 119.0° |
| N4 | C12 | H19 | H20 | 117.5° | 114.8° |
| N4 | C12 | C27 | H21 | 64.6° | 76.5° |
| N4 | C12 | C27 | H22 | 64.4° | 38.6° |
| C12 | N4 | C13 | H23 | 167.0° | 81.6° |
| C12 | N4 | C13 | H24 | 77.6° | 32.7° |
| C12 | N4 | C20 | H25 | 63.3° | 119.3° |
| C12 | N4 | C20 | H26 | 54.8° | 2.7° |
| C27 | C12 | N4 | C13 | 76.6° | 71.3° |
| C27 | C12 | N4 | C20 | 41.5° | 67.9° |
| C12 | C27 | C11 | N3 | 163.7° | 67.5° |
| C12 | C27 | C11 | H21 | 115.5° | 122.3° |
| C12 | C27 | C11 | H22 | 115.5° | 122.9° |
| C12 | C27 | C11 | H17 | 77.5° | 53.6° |
| C12 | C27 | C11 | H18 | 44.9° | 171.2° |
| C27 | C12 | H19 | H20 | 117.5° | 114.8° |
| C12 | C27 | H21 | H22 | 131.9° | 116.9° |
| C13 | N4 | C20 | C21 | 79.8° | 102.7° |
| C13 | N4 | C12 | H19 | 44.2° | 51.9° |
| C13 | N4 | C12 | H20 | 162.6° | 165.8° |
| N4 | C13 | H23 | H24 | 112.3° | 115.3° |
| C13 | N4 | C20 | H25 | 41.1° | 19.1° |
| C13 | N4 | C20 | H26 | 159.3° | 135.7° |
| N4 | C13 | C14 | H34 | 163.9° | 29.4° |
| N4 | C13 | C14 | H35 | 78.0° | 146.6° |
| N4 | C20 | C21 | C22 | 72.7° | 72.3° |
| N4 | C20 | C21 | H25 | 120.9° | 122.1° |
| N4 | C20 | C21 | H26 | 120.9° | 122.5° |
| C20 | N4 | C12 | H19 | 162.3° | 168.9° |
| C20 | N4 | C12 | H20 | 79.3° | 54.9° |
| C20 | N4 | C13 | H23 | 76.2° | 56.8° |
| C20 | N4 | C13 | H24 | 39.2° | 171.1° |
| N4 | C20 | H25 | H26 | 117.2° | 118.0° |
| N4 | C20 | C21 | H27 | 166.1° | 166.2° |
| N4 | C20 | C21 | H28 | 48.4° | 48.6° |
| C25 | C26 | C22 | H29 | 180.0° | 179.6° |
| C25 | C26 | C22 | C21 | 176.2° | 179.8° |
| C26 | C25 | C24 | H31 | 178.6° | 179.8° |
| N3 | C11 | C27 | H17 | 118.8° | 121.1° |
| N3 | C11 | C27 | H18 | 118.8° | 121.4° |
| C11 | N3 | C10 | O2 | 16.7° | 2.8° |
| C11 | N3 | C10 | H16 | 180.0° | 179.9° |
| C11 | N3 | C10 | C9 | 171.1° | 176.1° |
| N3 | C11 | H17 | H18 | 123.5° | 118.0° |
| N3 | C11 | C27 | H21 | 80.8° | 54.8° |
| N3 | C11 | C27 | H22 | 48.2° | 169.6° |
| C27 | C11 | N3 | C10 | 89.5° | 85.4° |
| C27 | C11 | N3 | H16 | 90.5° | 94.7° |
| C27 | C11 | H17 | H18 | 123.5° | 118.5° |
| C11 | C27 | C12 | H19 | 59.1° | 38.0° |
| C11 | C27 | C12 | H20 | 59.3° | 76.0° |
| C11 | C27 | H21 | H22 | 131.9° | 116.2° |
| O2 | C10 | N3 | C9 | 172.2° | 178.8° |
| O2 | C10 | C9 | C8 | 29.8° | 98.9° |
| O2 | C10 | C9 | H1 | 90.4° | 22.1° |
| O2 | C10 | C9 | H2 | 149.9° | 139.7° |
| O2 | C10 | N3 | H16 | 163.3° | 177.1° |
| C26 | C22 | C21 | C20 | 130.0° | 111.8° |
| C26 | C22 | C21 | H27 | 8.8° | 9.5° |
| C26 | C22 | C21 | H28 | 108.8° | 127.1° |
| C22 | C26 | C25 | H30 | 178.9° | 179.7° |
| C22 | C21 | C20 | H27 | 121.2° | 121.4° |
| C22 | C21 | C20 | H28 | 121.2° | 121.0° |
| C22 | C21 | C20 | H25 | 166.3° | 165.5° |
| C22 | C21 | C20 | H26 | 48.2° | 50.1° |
| C22 | C21 | H27 | H28 | 116.2° | 118.5° |
| C21 | C22 | C26 | H29 | 3.7° | 0.6° |
| N3 | C10 | C9 | C8 | 142.9° | 80.0° |
| N3 | C10 | C9 | H1 | 96.9° | 159.0° |
| N3 | C10 | C9 | H2 | 22.8° | 41.4° |
| C10 | N3 | C11 | H17 | 151.7° | 153.3° |
| C10 | N3 | C11 | H18 | 29.2° | 36.1° |
| C10 | C9 | C8 | H1 | 120.1° | 121.0° |
| C10 | C9 | C8 | H2 | 120.2° | 121.3° |
| C10 | C9 | C8 | C7 | 83.3° | 177.2° |
| C10 | C9 | H1 | H2 | 119.6° | 118.3° |
| C10 | C9 | C8 | H3 | 36.6° | 53.7° |
| C10 | C9 | C8 | H4 | 156.8° | 61.3° |
| C9 | C10 | N3 | H16 | 8.9° | 4.1° |
| C21 | C20 | H25 | H26 | 117.1° | 115.8° |
| C20 | C21 | H27 | H28 | 116.2° | 118.7° |
| C9 | C8 | C7 | H3 | 119.9° | 123.2° |
| C9 | C8 | C7 | H4 | 119.9° | 121.8° |
| C9 | C8 | C7 | C6 | 179.8° | 94.3° |
| C8 | C9 | H1 | H2 | 119.6° | 118.5° |
| C9 | C8 | H3 | H4 | 120.3° | 116.1° |
| C9 | C8 | C7 | H5 | 59.6° | 142.8° |
| C9 | C8 | C7 | H6 | 59.1° | 28.7° |
| C8 | C7 | C6 | H5 | 120.7° | 122.3° |
| C8 | C7 | C6 | H6 | 120.7° | 123.0° |
| C8 | C7 | C6 | C5 | 179.4° | 150.2° |
| C7 | C8 | C9 | H1 | 156.6° | 61.8° |
| C7 | C8 | C9 | H2 | 36.9° | 55.8° |
| C7 | C8 | H3 | H4 | 120.3° | 115.6° |
| C8 | C7 | H5 | H6 | 117.9° | 115.6° |
| C8 | C7 | C6 | H7 | 59.3° | 88.1° |
| C8 | C7 | C6 | H8 | 58.1° | 27.5° |
| C7 | C6 | C5 | H7 | 121.3° | 121.6° |
| C7 | C6 | C5 | H8 | 121.3° | 122.9° |
| C7 | C6 | C5 | C4 | 171.2° | 98.0° |
| C7 | C6 | C5 | S1 | 57.0° | 142.9° |
| C6 | C7 | C8 | H3 | 59.9° | 28.9° |
| C6 | C7 | C8 | H4 | 60.3° | 143.9° |
| C6 | C7 | H5 | H6 | 117.9° | 116.1° |
| C7 | C6 | H7 | H8 | 116.0° | 116.8° |
| C7 | C6 | C5 | H9 | 57.8° | 24.3° |
| C6 | C5 | C4 | S1 | 138.4° | 125.5° |
| C6 | C5 | C4 | H9 | 113.9° | 122.3° |
| C6 | C5 | S1 | H9 | 115.7° | 118.6° |
| C6 | C5 | C4 | N2 | 55.6° | 53.0° |
| C6 | C5 | C4 | C2 | 163.9° | 166.6° |
| C6 | C5 | S1 | C3 | 174.5° | 174.8° |
| C5 | C6 | C7 | H5 | 58.8° | 27.9° |
| C5 | C6 | C7 | H6 | 59.9° | 86.8° |
| C5 | C6 | H7 | H8 | 115.9° | 116.5° |
| C6 | C5 | C4 | H10 | 71.2° | 72.8° |
| C4 | C5 | S1 | H9 | 108.6° | 112.4° |
| C5 | C4 | N2 | C2 | 114.4° | 117.2° |
| C5 | C4 | N2 | H10 | 125.5° | 126.0° |
| C5 | C4 | N2 | C1 | 114.6° | 128.6° |
| C5 | C4 | C2 | H10 | 124.7° | 120.6° |
| C4 | C5 | S1 | C3 | 38.8° | 45.8° |
| C5 | C4 | C2 | C3 | 4.4° | 14.8° |
| C5 | C4 | C2 | N1 | 111.2° | 135.4° |
| C4 | C5 | C6 | H7 | 49.9° | 140.4° |
| C4 | C5 | C6 | H8 | 67.5° | 24.9° |
| C5 | C4 | N2 | H11 | 65.3° | 52.0° |
| C5 | C4 | C2 | H14 | 124.9° | 107.1° |
| S1 | C5 | C4 | N2 | 82.8° | 72.5° |
| S1 | C5 | C4 | C2 | 25.5° | 41.1° |
| C5 | S1 | C3 | C2 | 45.8° | 39.0° |
| S1 | C5 | C6 | H7 | 178.3° | 21.3° |
| S1 | C5 | C6 | H8 | 64.3° | 94.2° |
| S1 | C5 | C4 | H10 | 150.4° | 161.8° |
| C5 | S1 | C3 | H12 | 166.2° | 81.0° |
| C5 | S1 | C3 | H13 | 74.7° | 159.2° |
| C4 | N2 | C1 | H11 | 180.0° | 179.4° |
| N2 | C4 | C2 | H10 | 121.5° | 116.3° |
| C4 | N2 | C1 | O1 | 176.9° | 174.9° |
| C4 | N2 | C1 | N1 | 4.0° | 5.4° |
| N2 | C4 | C2 | C3 | 118.2° | 108.2° |
| N2 | C4 | C2 | N1 | 2.6° | 12.3° |
| N2 | C4 | C5 | H9 | 169.4° | 175.3° |
| N2 | C4 | C2 | H14 | 121.3° | 129.9° |
| C1 | N2 | C4 | C2 | 0.2° | 11.4° |
| N2 | C1 | O1 | N1 | 173.7° | 179.7° |
| N2 | C1 | N1 | C2 | 5.7° | 4.0° |
| C1 | N2 | C4 | H10 | 119.9° | 105.4° |
| N2 | C1 | N1 | H15 | 174.3° | 175.9° |
| C4 | C2 | C3 | S1 | 34.6° | 19.1° |
| C4 | C2 | N1 | C1 | 4.4° | 10.6° |
| C4 | C2 | C3 | N1 | 111.6° | 113.4° |
| C4 | C2 | C3 | H14 | 119.9° | 122.0° |
| C4 | C2 | N1 | H14 | 122.7° | 117.9° |
| C2 | C4 | C5 | H9 | 82.2° | 71.1° |
| C2 | C4 | N2 | H11 | 179.8° | 169.2° |
| C4 | C2 | C3 | H12 | 155.0° | 100.9° |
| C4 | C2 | C3 | H13 | 85.9° | 139.3° |
| C4 | C2 | N1 | H15 | 175.6° | 169.2° |
| S1 | C3 | C2 | H12 | 120.5° | 120.0° |
| S1 | C3 | C2 | H13 | 120.4° | 120.1° |
| S1 | C3 | C2 | N1 | 77.0° | 94.3° |
| C3 | S1 | C5 | H9 | 69.8° | 66.6° |
| S1 | C3 | H12 | H13 | 118.7° | 121.0° |
| S1 | C3 | C2 | H14 | 154.4° | 141.1° |
| O1 | C1 | N1 | C2 | 179.1° | 175.7° |
| O1 | C1 | N2 | H11 | 3.1° | 4.5° |
| O1 | C1 | N1 | H15 | 0.9° | 4.4° |
| C1 | N1 | C2 | C3 | 113.6° | 106.6° |
| C1 | N1 | C2 | H15 | 180.0° | 179.9° |
| N1 | C1 | N2 | H11 | 175.9° | 175.2° |
| C1 | N1 | C2 | H14 | 118.3° | 128.6° |
| C3 | C2 | N1 | H14 | 128.0° | 124.8° |
| C3 | C2 | C4 | H10 | 120.3° | 135.4° |
| C2 | C3 | H12 | H13 | 118.6° | 121.0° |
| C3 | C2 | N1 | H15 | 66.4° | 73.5° |
| N1 | C2 | C4 | H10 | 124.1° | 104.0° |
| N1 | C2 | C3 | H12 | 43.4° | 145.7° |
| N1 | C2 | C3 | H13 | 162.6° | 25.9° |
| H1 | C9 | C8 | H3 | 83.5° | 174.7° |
| H1 | C9 | C8 | H4 | 36.7° | 59.7° |
| H2 | C9 | C8 | H3 | 156.8° | 67.6° |
| H2 | C9 | C8 | H4 | 83.0° | 177.3° |
| H3 | C8 | C7 | H5 | 179.5° | 94.0° |
| H3 | C8 | C7 | H6 | 60.8° | 151.9° |
| H4 | C8 | C7 | H5 | 60.3° | 21.0° |
| H4 | C8 | C7 | H6 | 179.0° | 93.1° |
| H5 | C7 | C6 | H7 | 180.0° | 149.6° |
| H5 | C7 | C6 | H8 | 62.5° | 94.8° |
| H6 | C7 | C6 | H7 | 61.4° | 34.9° |
| H6 | C7 | C6 | H8 | 178.8° | 150.5° |
| H7 | C6 | C5 | H9 | 63.5° | 97.3° |
| H8 | C6 | C5 | H9 | 179.1° | 147.2° |
| H9 | C5 | C4 | H10 | 42.6° | 49.6° |
| H10 | C4 | N2 | H11 | 60.1° | 74.0° |
| H10 | C4 | C2 | H14 | 0.2° | 13.5° |
| H12 | C3 | C2 | H14 | 85.1° | 21.1° |
| H13 | C3 | C2 | H14 | 34.0° | 98.8° |
| H14 | C2 | N1 | H15 | 61.7° | 51.3° |
| H16 | N3 | C11 | H17 | 28.3° | 26.6° |
| H16 | N3 | C11 | H18 | 150.7° | 143.8° |
| H17 | C11 | C27 | H21 | 37.9° | 175.9° |
| H17 | C11 | C27 | H22 | 167.0° | 69.2° |
| H18 | C11 | C27 | H21 | 160.4° | 66.6° |
| H18 | C11 | C27 | H22 | 70.6° | 48.3° |
| H19 | C12 | C27 | H21 | 174.6° | 160.3° |
| H19 | C12 | C27 | H22 | 56.3° | 84.6° |
| H20 | C12 | C27 | H21 | 56.2° | 46.3° |
| H20 | C12 | C27 | H22 | 174.7° | 161.4° |
| H23 | C13 | C14 | H34 | 41.7° | 93.3° |
| H23 | C13 | C14 | H35 | 159.8° | 23.9° |
| H24 | C13 | C14 | H34 | 73.8° | 152.6° |
| H24 | C13 | C14 | H35 | 44.3° | 90.2° |
| H25 | C20 | C21 | H27 | 45.1° | 44.1° |
| H25 | C20 | C21 | H28 | 72.5° | 73.5° |
| H26 | C20 | C21 | H27 | 73.0° | 71.3° |
| H26 | C20 | C21 | H28 | 169.4° | 171.1° |
| H29 | C26 | C25 | H30 | 1.1° | 0.1° |
| H30 | C25 | C24 | H31 | 1.3° | 0.2° |
| H31 | C24 | C23 | H32 | 2.5° | 0.1° |
| H36 | C16 | C17 | H37 | 0.9° | 0.1° |
| H37 | C17 | C18 | H38 | 0.7° | 0.1° |
| H38 | C18 | C19 | H39 | 1.1° | 0.1° |
