SI7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.37Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.37Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | N5 | doub | 1.34Å | 1.42Å | Aromatic |
| C19 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| N5 | C15 | sing | 1.35Å | 1.42Å | Aromatic |
| N5 | CU1 | sing | 1.98Å | 1.98Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | N6 | sing | 1.34Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.50Å | 1.51Å | |
| CU1 | N6 | sing | 2.02Å | 1.98Å | |
| CU1 | N4 | sing | 2.20Å | 2.00Å | |
| C24 | C25 | sing | 1.37Å | 1.40Å | Aromatic |
| N6 | C22 | doub | 1.35Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| N4 | C13 | sing | 1.51Å | 1.44Å | |
| N4 | C12 | sing | 1.51Å | 1.45Å | |
| N4 | C20 | sing | 1.51Å | 1.44Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| O2 | C10 | doub | 1.24Å | 1.39Å | |
| C11 | N3 | sing | 1.47Å | 1.43Å | |
| C10 | N3 | sing | 1.35Å | 1.33Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.54Å | 1.52Å | |
| C7 | C6 | sing | 1.54Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.57Å | 1.53Å | |
| C5 | S1 | sing | 1.82Å | 1.77Å | |
| C4 | N2 | sing | 1.45Å | 1.43Å | |
| C4 | C2 | sing | 1.55Å | 1.53Å | |
| N2 | C1 | sing | 1.35Å | 1.40Å | |
| S1 | C3 | sing | 1.79Å | 1.77Å | |
| C1 | O1 | doub | 1.24Å | 1.34Å | |
| C1 | N1 | sing | 1.34Å | 1.38Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.45Å | 1.41Å | |
| CU1 | O3 | sing | 2.28Å | 2.49Å | |
| C23 | H1 | sing | 0.94Å | 1.08Å | |
| C24 | H2 | sing | 0.94Å | 1.08Å | |
| C25 | H3 | sing | 0.94Å | 1.08Å | |
| C26 | H4 | sing | 0.93Å | 1.08Å | |
| C21 | H5 | sing | 0.98Å | 1.10Å | |
| C21 | H6 | sing | 0.98Å | 1.10Å | |
| C20 | H7 | sing | 0.98Å | 1.10Å | |
| C20 | H8 | sing | 0.98Å | 1.10Å | |
| C16 | H9 | sing | 0.94Å | 1.08Å | |
| C17 | H10 | sing | 0.94Å | 1.08Å | |
| C18 | H11 | sing | 0.94Å | 1.08Å | |
| C19 | H12 | sing | 0.93Å | 1.08Å | |
| C14 | H13 | sing | 0.98Å | 1.10Å | |
| C13 | H14 | sing | 0.98Å | 1.10Å | |
| C12 | H15 | sing | 0.98Å | 1.10Å | |
| C12 | H16 | sing | 0.98Å | 1.10Å | |
| C11 | H17 | sing | 0.98Å | 1.10Å | |
| C11 | H18 | sing | 0.97Å | 1.10Å | |
| N3 | H19 | sing | 0.88Å | 1.00Å | |
| C9 | H20 | sing | 0.98Å | 1.10Å | |
| C9 | H21 | sing | 0.98Å | 1.10Å | |
| C8 | H22 | sing | 0.98Å | 1.10Å | |
| C8 | H23 | sing | 0.98Å | 1.10Å | |
| C7 | H24 | sing | 0.98Å | 1.10Å | |
| C7 | H25 | sing | 0.98Å | 1.10Å | |
| C6 | H26 | sing | 0.98Å | 1.10Å | |
| C6 | H27 | sing | 0.98Å | 1.10Å | |
| C5 | H28 | sing | 1.00Å | 1.10Å | |
| C4 | H29 | sing | 0.99Å | 1.10Å | |
| N2 | H30 | sing | 0.86Å | 1.00Å | |
| C3 | H31 | sing | 0.99Å | 1.10Å | |
| C3 | H32 | sing | 0.99Å | 1.10Å | |
| C2 | H33 | sing | 0.99Å | 1.10Å | |
| N1 | H34 | sing | 0.86Å | 1.00Å | |
| C14 | H36 | sing | 0.98Å | 1.10Å | |
| C13 | H37 | sing | 0.98Å | 1.10Å | |
| H35 | O3 | sing | 0.86Å | 0.95Å | |
| H38 | O3 | sing | 0.86Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 119.2° | 118.5° |
| C17 | C18 | C19 | 119.9° | 119.2° |
| C18 | C17 | H10 | 120.4° | 120.8° |
| C17 | C18 | H11 | 120.0° | 120.4° |
| C17 | C16 | N5 | 122.1° | 123.5° |
| C17 | C16 | H9 | 118.9° | 118.4° |
| C16 | C17 | H10 | 120.4° | 120.7° |
| C18 | C19 | C15 | 120.9° | 119.3° |
| C19 | C18 | H11 | 120.0° | 120.4° |
| C18 | C19 | H12 | 119.5° | 120.6° |
| C16 | N5 | C15 | 117.0° | 118.1° |
| C16 | N5 | CU1 | 116.1° | 126.3° |
| N5 | C16 | H9 | 118.9° | 118.0° |
| C19 | C15 | N5 | 120.7° | 121.4° |
| C19 | C15 | C14 | 119.7° | 122.4° |
| C15 | C19 | H12 | 119.5° | 120.1° |
| C15 | N5 | CU1 | 126.9° | 114.4° |
| N5 | C15 | C14 | 119.6° | 116.3° |
| N5 | CU1 | N6 | 169.1° | 129.5° |
| N5 | CU1 | N4 | 92.4° | 97.0° |
| N5 | CU1 | O3 | 90.6° | 104.4° |
| C24 | C23 | N6 | 120.6° | 123.6° |
| C23 | C24 | C25 | 120.8° | 118.5° |
| C24 | C23 | H1 | 119.7° | 118.5° |
| C23 | C24 | H2 | 119.6° | 120.7° |
| C23 | N6 | CU1 | 123.8° | 126.3° |
| C23 | N6 | C22 | 116.9° | 118.0° |
| N6 | C23 | H1 | 119.7° | 118.0° |
| C15 | C14 | C13 | 121.5° | 111.6° |
| C15 | C14 | H13 | 106.4° | 109.0° |
| C15 | C14 | H36 | 106.4° | 109.5° |
| N6 | CU1 | N4 | 98.5° | 99.8° |
| CU1 | N6 | C22 | 119.3° | 115.4° |
| N6 | CU1 | O3 | 86.0° | 98.6° |
| CU1 | N4 | C13 | 118.2° | 105.7° |
| CU1 | N4 | C12 | 103.3° | 102.7° |
| CU1 | N4 | C20 | 112.5° | 104.4° |
| N4 | CU1 | O3 | 107.9° | 132.2° |
| C24 | C25 | C26 | 120.0° | 119.2° |
| C25 | C24 | H2 | 119.6° | 120.8° |
| C24 | C25 | H3 | 120.0° | 120.4° |
| N6 | C22 | C26 | 122.4° | 121.5° |
| N6 | C22 | C21 | 115.4° | 116.5° |
| C14 | C13 | N4 | 124.1° | 116.4° |
| C13 | C14 | H13 | 106.4° | 109.5° |
| C14 | C13 | H14 | 105.7° | 107.6° |
| C13 | C14 | H36 | 106.4° | 109.5° |
| C14 | C13 | H37 | 105.7° | 107.6° |
| C25 | C26 | C22 | 119.2° | 119.3° |
| C26 | C25 | H3 | 120.0° | 120.4° |
| C25 | C26 | H4 | 120.4° | 120.5° |
| C26 | C22 | C21 | 122.2° | 122.1° |
| C22 | C26 | H4 | 120.4° | 120.1° |
| C22 | C21 | C20 | 109.6° | 112.3° |
| C22 | C21 | H5 | 109.5° | 108.7° |
| C22 | C21 | H6 | 109.4° | 109.3° |
| C13 | N4 | C12 | 108.9° | 111.8° |
| C13 | N4 | C20 | 105.5° | 114.3° |
| N4 | C13 | H14 | 105.7° | 109.3° |
| N4 | C13 | H37 | 105.7° | 109.2° |
| C12 | N4 | C20 | 108.0° | 116.3° |
| N4 | C12 | C11 | 116.7° | 119.2° |
| N4 | C12 | H15 | 107.6° | 107.9° |
| N4 | C12 | H16 | 107.7° | 108.5° |
| N4 | C20 | C21 | 116.3° | 118.3° |
| N4 | C20 | H7 | 107.7° | 108.9° |
| N4 | C20 | H8 | 107.7° | 108.1° |
| C12 | C11 | N3 | 118.9° | 112.3° |
| C11 | C12 | H15 | 107.6° | 107.9° |
| C11 | C12 | H16 | 107.6° | 106.2° |
| C12 | C11 | H17 | 107.1° | 109.0° |
| C12 | C11 | H18 | 107.1° | 109.6° |
| C20 | C21 | H5 | 109.4° | 109.5° |
| C20 | C21 | H6 | 109.5° | 109.3° |
| C21 | C20 | H7 | 107.7° | 106.9° |
| C21 | C20 | H8 | 107.7° | 107.5° |
| O2 | C10 | N3 | 119.0° | 122.2° |
| O2 | C10 | C9 | 118.1° | 119.9° |
| C11 | N3 | C10 | 128.7° | 126.7° |
| N3 | C11 | H17 | 107.0° | 108.7° |
| N3 | C11 | H18 | 107.1° | 109.7° |
| C11 | N3 | H19 | 115.6° | 115.4° |
| N3 | C10 | C9 | 122.4° | 117.9° |
| C10 | N3 | H19 | 115.7° | 117.9° |
| C10 | C9 | C8 | 113.4° | 113.4° |
| C10 | C9 | H20 | 108.5° | 108.5° |
| C10 | C9 | H21 | 108.5° | 109.3° |
| C9 | C8 | C7 | 113.7° | 116.6° |
| C8 | C9 | H20 | 108.5° | 108.5° |
| C8 | C9 | H21 | 108.4° | 109.4° |
| C9 | C8 | H22 | 108.4° | 108.4° |
| C9 | C8 | H23 | 108.4° | 108.3° |
| C8 | C7 | C6 | 116.3° | 115.6° |
| C7 | C8 | H22 | 108.4° | 108.2° |
| C7 | C8 | H23 | 108.4° | 108.0° |
| C8 | C7 | H24 | 107.8° | 108.3° |
| C8 | C7 | H25 | 107.8° | 108.3° |
| C7 | C6 | C5 | 113.5° | 118.0° |
| C6 | C7 | H24 | 107.7° | 109.2° |
| C6 | C7 | H25 | 107.7° | 108.3° |
| C7 | C6 | H26 | 108.5° | 107.6° |
| C7 | C6 | H27 | 108.5° | 108.4° |
| C6 | C5 | C4 | 113.2° | 118.9° |
| C6 | C5 | S1 | 115.9° | 111.1° |
| C5 | C6 | H26 | 108.5° | 107.6° |
| C5 | C6 | H27 | 108.4° | 108.0° |
| C6 | C5 | H28 | 108.7° | 107.7° |
| C4 | C5 | S1 | 104.2° | 103.4° |
| C5 | C4 | N2 | 115.7° | 116.3° |
| C5 | C4 | C2 | 108.0° | 108.3° |
| C4 | C5 | H28 | 108.5° | 107.5° |
| C5 | C4 | H29 | 110.1° | 110.0° |
| C5 | S1 | C3 | 87.5° | 90.6° |
| S1 | C5 | H28 | 105.9° | 107.6° |
| N2 | C4 | C2 | 101.1° | 102.2° |
| C4 | N2 | C1 | 116.4° | 113.7° |
| N2 | C4 | H29 | 111.5° | 109.5° |
| C4 | N2 | H30 | 121.8° | 124.8° |
| C4 | C2 | C3 | 107.1° | 109.6° |
| C4 | C2 | N1 | 104.8° | 102.7° |
| C2 | C4 | H29 | 110.0° | 110.2° |
| C4 | C2 | H33 | 108.8° | 110.6° |
| N2 | C1 | O1 | 125.8° | 126.0° |
| N2 | C1 | N1 | 102.3° | 108.0° |
| C1 | N2 | H30 | 121.8° | 121.5° |
| S1 | C3 | C2 | 104.6° | 106.4° |
| S1 | C3 | H31 | 110.7° | 110.5° |
| S1 | C3 | H32 | 110.7° | 110.5° |
| O1 | C1 | N1 | 132.0° | 126.0° |
| C1 | N1 | C2 | 115.2° | 113.4° |
| C1 | N1 | H34 | 122.4° | 122.1° |
| C3 | C2 | N1 | 116.4° | 113.1° |
| C2 | C3 | H31 | 110.7° | 110.4° |
| C2 | C3 | H32 | 110.7° | 110.3° |
| C3 | C2 | H33 | 109.0° | 110.5° |
| N1 | C2 | H33 | 110.5° | 110.1° |
| C2 | N1 | H34 | 122.4° | 124.4° |
| CU1 | O3 | H35 | 109.5° | 109.4° |
| CU1 | O3 | H38 | 109.5° | 110.2° |
| H5 | C21 | H6 | 109.5° | 107.6° |
| H7 | C20 | H8 | 109.5° | 106.5° |
| H13 | C14 | H36 | 109.5° | 107.7° |
| H14 | C13 | H37 | 109.4° | 106.3° |
| H15 | C12 | H16 | 109.5° | 106.4° |
| H17 | C11 | H18 | 109.5° | 107.5° |
| H20 | C9 | H21 | 109.5° | 107.5° |
| H22 | C8 | H23 | 109.5° | 106.9° |
| H24 | C7 | H25 | 109.5° | 106.7° |
| H26 | C6 | H27 | 109.5° | 106.7° |
| H31 | C3 | H32 | 109.5° | 108.6° |
| H35 | O3 | H38 | 109.5° | 107.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H10 | 180.0° | 180.0° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C18 | C17 | C16 | N5 | 0.2° | 0.4° |
| C17 | C18 | C19 | C15 | 0.2° | 0.1° |
| C18 | C17 | C16 | H9 | 179.9° | 179.8° |
| C17 | C18 | C19 | H12 | 179.8° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | N5 | H9 | 180.0° | 179.4° |
| C17 | C16 | N5 | C15 | 0.4° | 0.6° |
| C17 | C16 | N5 | CU1 | 179.5° | 166.0° |
| C16 | C17 | C18 | H11 | 179.8° | 179.9° |
| C18 | C19 | C15 | H12 | 180.0° | 179.8° |
| C18 | C19 | C15 | N5 | 0.0° | 0.3° |
| C18 | C19 | C15 | C14 | 179.4° | 180.0° |
| C19 | C18 | C17 | H10 | 179.8° | 180.0° |
| C16 | N5 | C15 | C19 | 0.3° | 0.6° |
| C16 | N5 | C15 | CU1 | 179.9° | 168.2° |
| C16 | N5 | C15 | C14 | 179.7° | 179.7° |
| C16 | N5 | CU1 | N6 | 27.9° | 122.4° |
| C16 | N5 | CU1 | N4 | 151.6° | 128.8° |
| C16 | N5 | CU1 | O3 | 43.7° | 8.1° |
| N5 | C16 | C17 | H10 | 179.8° | 179.6° |
| C19 | C15 | N5 | C14 | 179.4° | 179.7° |
| C19 | C15 | N5 | CU1 | 179.6° | 167.6° |
| C19 | C15 | C14 | C13 | 154.8° | 102.3° |
| C15 | C19 | C18 | H11 | 179.8° | 179.9° |
| C19 | C15 | C14 | H13 | 83.6° | 136.6° |
| C19 | C15 | C14 | H36 | 33.1° | 19.0° |
| C15 | N5 | CU1 | N6 | 152.0° | 70.5° |
| C15 | N5 | CU1 | N4 | 28.4° | 38.3° |
| N5 | C15 | C14 | C13 | 25.8° | 77.4° |
| C15 | N5 | CU1 | O3 | 136.4° | 175.2° |
| C15 | N5 | C16 | H9 | 179.6° | 179.9° |
| N5 | C15 | C19 | H12 | 179.9° | 179.8° |
| N5 | C15 | C14 | H13 | 95.9° | 43.6° |
| N5 | C15 | C14 | H36 | 147.5° | 161.2° |
| N5 | CU1 | N6 | C23 | 33.6° | 28.3° |
| CU1 | N5 | C15 | C14 | 0.2° | 12.1° |
| N5 | CU1 | N6 | N4 | 179.6° | 107.6° |
| N5 | CU1 | N6 | O3 | 72.0° | 116.7° |
| N5 | CU1 | N4 | O3 | 91.4° | 116.7° |
| N5 | CU1 | N6 | C22 | 147.0° | 144.8° |
| N5 | CU1 | N4 | C13 | 41.3° | 41.2° |
| N5 | CU1 | N4 | C12 | 79.0° | 76.1° |
| N5 | CU1 | N4 | C20 | 164.8° | 162.1° |
| CU1 | N5 | C16 | H9 | 0.4° | 13.4° |
| N5 | CU1 | O3 | H35 | 180.0° | 94.0° |
| N5 | CU1 | O3 | H38 | 60.0° | 148.3° |
| C24 | C23 | N6 | H1 | 180.0° | 179.7° |
| C24 | C23 | N6 | CU1 | 179.6° | 173.1° |
| C23 | C24 | C25 | H2 | 180.0° | 180.0° |
| C24 | C23 | N6 | C22 | 0.2° | 0.1° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C23 | C24 | C25 | H3 | 179.9° | 180.0° |
| C23 | N6 | CU1 | C22 | 179.4° | 173.2° |
| C23 | N6 | CU1 | N4 | 145.9° | 136.0° |
| N6 | C23 | C24 | C25 | 0.0° | 0.2° |
| C23 | N6 | C22 | C26 | 0.2° | 0.4° |
| C23 | N6 | C22 | C21 | 179.7° | 179.5° |
| C23 | N6 | CU1 | O3 | 38.4° | 88.4° |
| N6 | C23 | C24 | H2 | 180.0° | 179.8° |
| C15 | C14 | C13 | H13 | 121.7° | 120.8° |
| C15 | C14 | C13 | H36 | 121.7° | 121.4° |
| C15 | C14 | C13 | N4 | 9.3° | 68.2° |
| C14 | C15 | C19 | H12 | 0.5° | 0.1° |
| C15 | C14 | H13 | H36 | 114.6° | 118.7° |
| C15 | C14 | C13 | H14 | 131.3° | 168.8° |
| C15 | C14 | C13 | H37 | 112.7° | 54.6° |
| N6 | CU1 | N4 | O3 | 88.5° | 111.1° |
| CU1 | N6 | C22 | C26 | 179.6° | 174.2° |
| CU1 | N6 | C22 | C21 | 0.3° | 6.8° |
| N6 | CU1 | N4 | C13 | 138.8° | 91.0° |
| N6 | CU1 | N4 | C12 | 101.0° | 151.7° |
| N6 | CU1 | N4 | C20 | 15.3° | 29.9° |
| CU1 | N6 | C23 | H1 | 0.4° | 6.7° |
| N6 | CU1 | O3 | H35 | 10.4° | 40.6° |
| N6 | CU1 | O3 | H38 | 130.4° | 77.1° |
| N4 | CU1 | N6 | C22 | 33.4° | 37.2° |
| CU1 | N4 | C13 | C14 | 29.9° | 3.5° |
| CU1 | N4 | C13 | C12 | 117.4° | 111.0° |
| CU1 | N4 | C13 | C20 | 126.9° | 114.2° |
| CU1 | N4 | C12 | C20 | 119.4° | 113.3° |
| CU1 | N4 | C12 | C11 | 168.4° | 43.8° |
| CU1 | N4 | C20 | C21 | 34.4° | 16.7° |
| CU1 | N4 | C20 | H7 | 155.4° | 105.4° |
| CU1 | N4 | C20 | H8 | 86.6° | 139.2° |
| CU1 | N4 | C13 | H14 | 92.1° | 125.7° |
| CU1 | N4 | C12 | H15 | 70.6° | 167.3° |
| CU1 | N4 | C12 | H16 | 47.4° | 77.8° |
| CU1 | N4 | C13 | H37 | 151.9° | 118.4° |
| N4 | CU1 | O3 | H35 | 87.3° | 152.2° |
| N4 | CU1 | O3 | H38 | 32.8° | 34.5° |
| C24 | C25 | C26 | H3 | 180.0° | 180.0° |
| C24 | C25 | C26 | C22 | 0.2° | 0.3° |
| C25 | C24 | C23 | H1 | 180.0° | 179.9° |
| C24 | C25 | C26 | H4 | 179.8° | 180.0° |
| N6 | C22 | C26 | C25 | 0.0° | 0.5° |
| N6 | C22 | C26 | C21 | 179.9° | 179.0° |
| N6 | C22 | C21 | C20 | 58.0° | 70.7° |
| C22 | N6 | CU1 | O3 | 141.0° | 98.5° |
| C22 | N6 | C23 | H1 | 179.8° | 179.7° |
| N6 | C22 | C26 | H4 | 180.0° | 179.8° |
| N6 | C22 | C21 | H5 | 178.0° | 50.6° |
| N6 | C22 | C21 | H6 | 62.1° | 167.8° |
| C14 | C13 | N4 | H14 | 122.0° | 122.2° |
| C14 | C13 | N4 | H37 | 122.0° | 122.0° |
| C14 | C13 | N4 | C12 | 87.5° | 114.6° |
| C14 | C13 | N4 | C20 | 156.8° | 110.7° |
| C13 | C14 | H13 | H36 | 114.5° | 118.9° |
| C14 | C13 | H14 | H37 | 113.4° | 115.0° |
| C25 | C26 | C22 | H4 | 180.0° | 179.7° |
| C25 | C26 | C22 | C21 | 179.9° | 179.5° |
| C26 | C25 | C24 | H2 | 179.8° | 179.9° |
| C26 | C22 | C21 | C20 | 121.9° | 110.2° |
| C22 | C26 | C25 | H3 | 179.8° | 179.7° |
| C26 | C22 | C21 | H5 | 1.9° | 128.4° |
| C26 | C22 | C21 | H6 | 118.1° | 11.2° |
| C22 | C21 | C20 | N4 | 81.2° | 76.7° |
| C22 | C21 | C20 | H5 | 120.0° | 120.9° |
| C22 | C21 | C20 | H6 | 120.0° | 121.5° |
| C21 | C22 | C26 | H4 | 0.1° | 0.8° |
| C22 | C21 | H5 | H6 | 119.9° | 118.3° |
| C22 | C21 | C20 | H7 | 157.9° | 46.5° |
| C22 | C21 | C20 | H8 | 39.8° | 160.5° |
| C13 | N4 | C12 | C20 | 114.1° | 133.8° |
| C13 | N4 | C12 | C11 | 65.1° | 156.7° |
| C13 | N4 | C20 | C21 | 95.9° | 131.8° |
| C13 | N4 | CU1 | O3 | 132.7° | 157.9° |
| C13 | N4 | C20 | H7 | 25.1° | 9.6° |
| C13 | N4 | C20 | H8 | 143.1° | 105.8° |
| N4 | C13 | C14 | H13 | 112.4° | 52.6° |
| N4 | C13 | H14 | H37 | 113.4° | 117.7° |
| C13 | N4 | C12 | H15 | 55.9° | 79.8° |
| C13 | N4 | C12 | H16 | 173.8° | 35.1° |
| N4 | C13 | C14 | H36 | 131.0° | 170.4° |
| N4 | C12 | C11 | H15 | 121.0° | 123.5° |
| N4 | C12 | C11 | H16 | 121.1° | 122.7° |
| C12 | N4 | C20 | C21 | 147.8° | 95.6° |
| N4 | C12 | C11 | N3 | 153.5° | 117.1° |
| C12 | N4 | CU1 | O3 | 12.4° | 40.6° |
| C12 | N4 | C20 | H7 | 91.2° | 142.3° |
| C12 | N4 | C20 | H8 | 26.8° | 26.8° |
| C12 | N4 | C13 | H14 | 150.5° | 123.3° |
| N4 | C12 | H15 | H16 | 116.7° | 116.3° |
| N4 | C12 | C11 | H17 | 85.2° | 122.4° |
| N4 | C12 | C11 | H18 | 32.1° | 5.0° |
| C12 | N4 | C13 | H37 | 34.5° | 7.4° |
| C20 | N4 | C12 | C11 | 49.0° | 69.5° |
| N4 | C20 | C21 | H7 | 121.0° | 123.2° |
| N4 | C20 | C21 | H8 | 121.0° | 122.7° |
| C20 | N4 | CU1 | O3 | 103.8° | 81.2° |
| N4 | C20 | C21 | H5 | 158.8° | 44.2° |
| N4 | C20 | C21 | H6 | 38.9° | 161.8° |
| N4 | C20 | H7 | H8 | 116.9° | 116.4° |
| C20 | N4 | C13 | H14 | 34.8° | 11.5° |
| C20 | N4 | C12 | H15 | 170.0° | 54.0° |
| C20 | N4 | C12 | H16 | 72.1° | 168.9° |
| C20 | N4 | C13 | H37 | 81.2° | 127.4° |
| C12 | C11 | N3 | H17 | 121.3° | 120.7° |
| C12 | C11 | N3 | H18 | 121.4° | 122.1° |
| C12 | C11 | N3 | C10 | 67.6° | 111.2° |
| C11 | C12 | H15 | H16 | 116.7° | 113.6° |
| C12 | C11 | H17 | H18 | 115.7° | 118.7° |
| C12 | C11 | N3 | H19 | 112.4° | 70.3° |
| C20 | C21 | H5 | H6 | 119.9° | 118.7° |
| C21 | C20 | H7 | H8 | 116.9° | 114.7° |
| O2 | C10 | N3 | C11 | 0.7° | 5.1° |
| O2 | C10 | N3 | C9 | 171.6° | 178.5° |
| O2 | C10 | C9 | C8 | 40.0° | 81.4° |
| O2 | C10 | N3 | H19 | 179.3° | 173.4° |
| O2 | C10 | C9 | H20 | 80.6° | 39.3° |
| O2 | C10 | C9 | H21 | 160.5° | 156.2° |
| C11 | N3 | C10 | H19 | 180.0° | 178.5° |
| C11 | N3 | C10 | C9 | 172.3° | 173.4° |
| N3 | C11 | C12 | H15 | 32.5° | 6.4° |
| N3 | C11 | C12 | H16 | 85.5° | 120.2° |
| N3 | C11 | H17 | H18 | 115.7° | 118.6° |
| N3 | C10 | C9 | C8 | 131.7° | 100.1° |
| C10 | N3 | C11 | H17 | 171.0° | 128.2° |
| C10 | N3 | C11 | H18 | 53.7° | 11.0° |
| N3 | C10 | C9 | H20 | 107.7° | 139.2° |
| N3 | C10 | C9 | H21 | 11.2° | 22.3° |
| C10 | C9 | C8 | H20 | 120.6° | 120.7° |
| C10 | C9 | C8 | H21 | 120.6° | 122.3° |
| C10 | C9 | C8 | C7 | 62.0° | 87.1° |
| C9 | C10 | N3 | H19 | 7.7° | 8.1° |
| C10 | C9 | H20 | H21 | 118.2° | 118.1° |
| C10 | C9 | C8 | H22 | 58.6° | 35.3° |
| C10 | C9 | C8 | H23 | 177.4° | 150.9° |
| C9 | C8 | C7 | H22 | 120.6° | 122.5° |
| C9 | C8 | C7 | H23 | 120.6° | 122.1° |
| C9 | C8 | C7 | C6 | 174.0° | 175.8° |
| C8 | C9 | H20 | H21 | 118.2° | 118.2° |
| C9 | C8 | H22 | H23 | 118.1° | 116.6° |
| C9 | C8 | C7 | H24 | 65.0° | 61.3° |
| C9 | C8 | C7 | H25 | 53.1° | 54.0° |
| C8 | C7 | C6 | H24 | 121.0° | 122.4° |
| C8 | C7 | C6 | H25 | 121.0° | 121.7° |
| C8 | C7 | C6 | C5 | 177.7° | 98.8° |
| C7 | C8 | C9 | H20 | 177.4° | 152.3° |
| C7 | C8 | C9 | H21 | 58.6° | 35.3° |
| C7 | C8 | H22 | H23 | 118.1° | 116.1° |
| C8 | C7 | H24 | H25 | 116.9° | 116.4° |
| C8 | C7 | C6 | H26 | 61.7° | 139.4° |
| C8 | C7 | C6 | H27 | 57.1° | 24.3° |
| C7 | C6 | C5 | H26 | 120.6° | 121.9° |
| C7 | C6 | C5 | H27 | 120.6° | 123.3° |
| C7 | C6 | C5 | C4 | 166.1° | 164.1° |
| C7 | C6 | C5 | S1 | 73.6° | 76.1° |
| C6 | C7 | C8 | H22 | 53.4° | 53.3° |
| C6 | C7 | C8 | H23 | 65.3° | 62.1° |
| C6 | C7 | H24 | H25 | 116.9° | 116.9° |
| C7 | C6 | H26 | H27 | 118.2° | 116.2° |
| C7 | C6 | C5 | H28 | 45.4° | 41.6° |
| C6 | C5 | C4 | S1 | 126.7° | 123.7° |
| C6 | C5 | C4 | H28 | 120.7° | 122.6° |
| C6 | C5 | S1 | H28 | 120.5° | 117.7° |
| C6 | C5 | C4 | N2 | 47.1° | 42.1° |
| C6 | C5 | C4 | C2 | 159.4° | 156.3° |
| C6 | C5 | S1 | C3 | 171.9° | 171.0° |
| C5 | C6 | C7 | H24 | 56.7° | 23.6° |
| C5 | C6 | C7 | H25 | 61.3° | 139.5° |
| C5 | C6 | H26 | H27 | 118.2° | 115.7° |
| C6 | C5 | C4 | H29 | 80.5° | 83.2° |
| C4 | C5 | S1 | H28 | 114.4° | 113.6° |
| C5 | C4 | N2 | C2 | 116.3° | 117.7° |
| C5 | C4 | N2 | H29 | 126.8° | 125.5° |
| C5 | C4 | C2 | H29 | 120.1° | 120.4° |
| C5 | C4 | N2 | C1 | 114.2° | 118.8° |
| C4 | C5 | S1 | C3 | 46.8° | 42.3° |
| C5 | C4 | C2 | C3 | 1.4° | 4.6° |
| C5 | C4 | C2 | N1 | 122.8° | 125.1° |
| C4 | C5 | C6 | H26 | 45.5° | 74.0° |
| C4 | C5 | C6 | H27 | 73.3° | 40.8° |
| C5 | C4 | N2 | H30 | 65.7° | 62.3° |
| C5 | C4 | C2 | H33 | 119.0° | 117.5° |
| S1 | C5 | C4 | N2 | 79.7° | 81.6° |
| S1 | C5 | C4 | C2 | 32.7° | 32.6° |
| C5 | S1 | C3 | C2 | 48.1° | 40.6° |
| S1 | C5 | C6 | H26 | 165.8° | 45.8° |
| S1 | C5 | C6 | H27 | 47.0° | 160.6° |
| S1 | C5 | C4 | H29 | 152.8° | 153.1° |
| C5 | S1 | C3 | H31 | 167.3° | 79.3° |
| C5 | S1 | C3 | H32 | 71.1° | 160.5° |
| N2 | C4 | C2 | H29 | 118.0° | 116.3° |
| C4 | N2 | C1 | H30 | 180.0° | 179.0° |
| C4 | N2 | C1 | O1 | 175.5° | 179.8° |
| C4 | N2 | C1 | N1 | 4.2° | 0.2° |
| N2 | C4 | C2 | C3 | 123.3° | 118.6° |
| N2 | C4 | C2 | N1 | 0.9° | 1.8° |
| N2 | C4 | C5 | H28 | 167.8° | 164.7° |
| N2 | C4 | C2 | H33 | 119.1° | 119.3° |
| C2 | C4 | N2 | C1 | 2.1° | 1.1° |
| C4 | C2 | C3 | S1 | 35.1° | 26.3° |
| C4 | C2 | N1 | C1 | 3.8° | 2.1° |
| C4 | C2 | C3 | N1 | 116.8° | 113.9° |
| C4 | C2 | C3 | H33 | 117.6° | 122.2° |
| C4 | C2 | N1 | H33 | 117.1° | 117.8° |
| C2 | C4 | C5 | H28 | 79.8° | 81.1° |
| C2 | C4 | N2 | H30 | 177.9° | 180.0° |
| C4 | C2 | C3 | H31 | 154.4° | 93.6° |
| C4 | C2 | C3 | H32 | 84.1° | 146.3° |
| C4 | C2 | N1 | H34 | 176.3° | 177.9° |
| N2 | C1 | O1 | N1 | 179.6° | 179.5° |
| N2 | C1 | N1 | C2 | 4.9° | 1.6° |
| C1 | N2 | C4 | H29 | 119.0° | 115.7° |
| N2 | C1 | N1 | H34 | 175.2° | 178.5° |
| S1 | C3 | C2 | H31 | 119.2° | 120.0° |
| S1 | C3 | C2 | H32 | 119.2° | 120.0° |
| S1 | C3 | C2 | N1 | 81.7° | 87.6° |
| C3 | S1 | C5 | H28 | 67.6° | 71.3° |
| S1 | C3 | H31 | H32 | 122.3° | 121.4° |
| S1 | C3 | C2 | H33 | 152.7° | 148.5° |
| O1 | C1 | N1 | C2 | 174.8° | 178.9° |
| O1 | C1 | N2 | H30 | 4.5° | 0.8° |
| O1 | C1 | N1 | H34 | 5.1° | 1.1° |
| C1 | N1 | C2 | C3 | 114.3° | 115.9° |
| C1 | N1 | C2 | H34 | 180.0° | 179.9° |
| N1 | C1 | N2 | H30 | 175.8° | 178.8° |
| C1 | N1 | C2 | H33 | 120.9° | 120.0° |
| C3 | C2 | N1 | H33 | 124.9° | 124.2° |
| C3 | C2 | C4 | H29 | 118.8° | 125.0° |
| C2 | C3 | H31 | H32 | 122.2° | 121.1° |
| C3 | C2 | N1 | H34 | 65.7° | 64.1° |
| N1 | C2 | C4 | H29 | 117.1° | 114.5° |
| N1 | C2 | C3 | H31 | 37.6° | 152.4° |
| N1 | C2 | C3 | H32 | 159.1° | 32.4° |
| CU1 | O3 | H35 | H38 | 120.0° | 119.5° |
| H1 | C23 | C24 | H2 | 0.0° | 0.1° |
| H2 | C24 | C25 | H3 | 0.2° | 0.0° |
| H3 | C25 | C26 | H4 | 0.2° | 0.0° |
| H5 | C21 | C20 | H7 | 37.8° | 167.4° |
| H5 | C21 | C20 | H8 | 80.2° | 78.5° |
| H6 | C21 | C20 | H7 | 82.1° | 75.0° |
| H6 | C21 | C20 | H8 | 159.8° | 39.1° |
| H9 | C16 | C17 | H10 | 0.1° | 0.2° |
| H10 | C17 | C18 | H11 | 0.2° | 0.1° |
| H11 | C18 | C19 | H12 | 0.2° | 0.0° |
| H13 | C14 | C13 | H14 | 9.7° | 70.4° |
| H13 | C14 | C13 | H37 | 125.7° | 175.4° |
| H14 | C13 | C14 | H36 | 107.0° | 47.4° |
| H15 | C12 | C11 | H17 | 153.8° | 114.1° |
| H15 | C12 | C11 | H18 | 88.9° | 128.5° |
| H16 | C12 | C11 | H17 | 35.9° | 0.3° |
| H16 | C12 | C11 | H18 | 153.2° | 117.7° |
| H17 | C11 | N3 | H19 | 9.0° | 50.4° |
| H18 | C11 | N3 | H19 | 126.3° | 167.6° |
| H20 | C9 | C8 | H22 | 62.0° | 85.4° |
| H20 | C9 | C8 | H23 | 56.8° | 30.3° |
| H21 | C9 | C8 | H22 | 179.2° | 157.6° |
| H21 | C9 | C8 | H23 | 62.0° | 86.7° |
| H22 | C8 | C7 | H24 | 174.4° | 176.2° |
| H22 | C8 | C7 | H25 | 67.6° | 68.5° |
| H23 | C8 | C7 | H24 | 55.6° | 60.8° |
| H23 | C8 | C7 | H25 | 173.7° | 176.2° |
| H24 | C7 | C6 | H26 | 177.3° | 98.2° |
| H24 | C7 | C6 | H27 | 63.9° | 146.8° |
| H25 | C7 | C6 | H26 | 59.2° | 17.6° |
| H25 | C7 | C6 | H27 | 178.1° | 97.4° |
| H26 | C6 | C5 | H28 | 75.2° | 163.5° |
| H27 | C6 | C5 | H28 | 166.0° | 81.7° |
| H28 | C5 | C4 | H29 | 40.3° | 39.4° |
| H29 | C4 | N2 | H30 | 61.1° | 63.2° |
| H29 | C4 | C2 | H33 | 1.1° | 2.9° |
| H31 | C3 | C2 | H33 | 88.1° | 28.5° |
| H32 | C3 | C2 | H33 | 33.5° | 91.5° |
| H33 | C2 | N1 | H34 | 59.2° | 60.1° |
| H36 | C14 | C13 | H37 | 9.0° | 66.7° |
