SI0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C25 | doub | 1.37Å | 1.42Å | Aromatic |
| C24 | C23 | sing | 1.37Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | N6 | doub | 1.34Å | 1.44Å | Aromatic |
| C26 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
| N6 | C22 | sing | 1.35Å | 1.42Å | Aromatic |
| N6 | CU1 | sing | 1.99Å | 1.96Å | |
| O4 | O3 | sing | 1.36Å | 1.52Å | |
| O3 | CU1 | sing | 2.24Å | 1.94Å | |
| C22 | C21 | sing | 1.50Å | 1.52Å | |
| CU1 | N5 | sing | 1.99Å | 2.05Å | |
| CU1 | N4 | sing | 2.55Å | 2.05Å | |
| C16 | C17 | doub | 1.37Å | 1.43Å | Aromatic |
| C16 | N5 | sing | 1.34Å | 1.44Å | Aromatic |
| C17 | C18 | sing | 1.37Å | 1.40Å | Aromatic |
| N5 | C15 | doub | 1.35Å | 1.44Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| N4 | C20 | sing | 1.51Å | 1.46Å | |
| N4 | C12 | sing | 1.51Å | 1.49Å | |
| N4 | C13 | sing | 1.51Å | 1.46Å | |
| C15 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.48Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| O2 | C10 | doub | 1.24Å | 1.36Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C10 | N3 | sing | 1.35Å | 1.31Å | |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| C11 | N3 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | C7 | sing | 1.54Å | 1.52Å | |
| C7 | C6 | sing | 1.54Å | 1.53Å | |
| C6 | C5 | sing | 1.54Å | 1.54Å | |
| C5 | C4 | sing | 1.57Å | 1.51Å | |
| C5 | S1 | sing | 1.82Å | 1.82Å | |
| N2 | C4 | sing | 1.45Å | 1.46Å | |
| N2 | C1 | sing | 1.35Å | 1.39Å | |
| C4 | C2 | sing | 1.55Å | 1.57Å | |
| S1 | C3 | sing | 1.79Å | 1.78Å | |
| C1 | O1 | doub | 1.24Å | 1.31Å | |
| C1 | N1 | sing | 1.34Å | 1.34Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.45Å | 1.44Å | |
| CU1 | O5 | sing | 2.17Å | 2.60Å | |
| 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 | |
| C14 | H14 | sing | 0.98Å | 1.10Å | |
| C13 | H15 | sing | 0.98Å | 1.10Å | |
| C13 | H16 | sing | 0.98Å | 1.10Å | |
| C12 | H17 | sing | 0.98Å | 1.10Å | |
| C12 | H18 | sing | 0.98Å | 1.10Å | |
| C11 | H19 | sing | 0.98Å | 1.10Å | |
| C11 | H20 | sing | 0.98Å | 1.10Å | |
| N3 | H21 | sing | 0.88Å | 1.00Å | |
| C9 | H22 | sing | 0.98Å | 1.10Å | |
| C9 | H23 | sing | 0.98Å | 1.10Å | |
| C8 | H24 | sing | 0.98Å | 1.10Å | |
| C8 | H25 | sing | 0.98Å | 1.10Å | |
| C7 | H26 | sing | 0.98Å | 1.10Å | |
| C7 | H27 | sing | 0.98Å | 1.10Å | |
| C6 | H28 | sing | 0.98Å | 1.10Å | |
| C6 | H29 | sing | 0.98Å | 1.10Å | |
| C5 | H30 | sing | 1.00Å | 1.10Å | |
| C4 | H31 | sing | 0.99Å | 1.10Å | |
| N2 | H32 | sing | 0.86Å | 1.00Å | |
| C3 | H33 | sing | 0.99Å | 1.10Å | |
| C3 | H34 | sing | 0.99Å | 1.10Å | |
| C2 | H35 | sing | 0.99Å | 1.10Å | |
| N1 | H36 | sing | 0.86Å | 1.00Å | |
| O4 | H37 | sing | 0.87Å | 0.95Å | |
| H38 | O5 | sing | 0.86Å | 0.95Å | |
| H39 | O5 | sing | 0.86Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | C23 | 120.7° | 118.5° |
| C24 | C25 | C26 | 120.2° | 119.1° |
| C25 | C24 | H2 | 119.7° | 120.7° |
| C24 | C25 | H3 | 119.9° | 120.5° |
| C24 | C23 | N6 | 120.0° | 123.8° |
| C24 | C23 | H1 | 120.0° | 118.2° |
| C23 | C24 | H2 | 119.7° | 120.7° |
| C25 | C26 | C22 | 120.0° | 119.4° |
| C26 | C25 | H3 | 119.9° | 120.5° |
| C25 | C26 | H4 | 120.0° | 120.5° |
| C23 | N6 | C22 | 118.7° | 117.8° |
| C23 | N6 | CU1 | 118.8° | 120.2° |
| N6 | C23 | H1 | 120.0° | 118.0° |
| C26 | C22 | N6 | 120.4° | 121.4° |
| C26 | C22 | C21 | 116.5° | 121.9° |
| C22 | C26 | H4 | 120.0° | 120.1° |
| C22 | N6 | CU1 | 122.4° | 119.7° |
| N6 | C22 | C21 | 122.9° | 116.7° |
| N6 | CU1 | O3 | 91.0° | 92.0° |
| N6 | CU1 | N5 | 172.9° | 155.1° |
| N6 | CU1 | N4 | 96.7° | 98.0° |
| N6 | CU1 | O5 | 83.3° | 98.8° |
| O4 | O3 | CU1 | 137.6° | 111.6° |
| O3 | O4 | H37 | 109.5° | 109.8° |
| O3 | CU1 | N5 | 94.0° | 88.2° |
| O3 | CU1 | N4 | 108.9° | 168.1° |
| O3 | CU1 | O5 | 121.8° | 49.5° |
| C22 | C21 | C20 | 119.9° | 112.4° |
| C22 | C21 | H5 | 106.8° | 108.6° |
| C22 | C21 | H6 | 106.8° | 109.2° |
| N5 | CU1 | N4 | 86.5° | 85.3° |
| CU1 | N5 | C16 | 117.3° | 125.9° |
| CU1 | N5 | C15 | 129.8° | 116.0° |
| N5 | CU1 | O5 | 89.7° | 100.2° |
| CU1 | N4 | C20 | 104.9° | 100.7° |
| CU1 | N4 | C12 | 103.2° | 108.2° |
| CU1 | N4 | C13 | 117.3° | 102.1° |
| N4 | CU1 | O5 | 129.2° | 122.1° |
| C17 | C16 | N5 | 123.4° | 123.6° |
| C16 | C17 | C18 | 121.8° | 118.5° |
| C17 | C16 | H9 | 118.3° | 118.5° |
| C16 | C17 | H10 | 119.1° | 120.7° |
| C16 | N5 | C15 | 112.9° | 118.0° |
| N5 | C16 | H9 | 118.3° | 118.0° |
| C17 | C18 | C19 | 117.1° | 119.2° |
| C18 | C17 | H10 | 119.1° | 120.8° |
| C17 | C18 | H11 | 121.5° | 120.4° |
| N5 | C15 | C19 | 123.4° | 121.3° |
| N5 | C15 | C14 | 114.7° | 116.7° |
| C21 | C20 | N4 | 116.4° | 118.4° |
| C20 | C21 | H5 | 106.8° | 109.7° |
| C20 | C21 | H6 | 106.8° | 109.2° |
| C21 | C20 | H7 | 107.7° | 107.5° |
| C21 | C20 | H8 | 107.7° | 106.9° |
| C18 | C19 | C15 | 121.4° | 119.4° |
| C19 | C18 | H11 | 121.4° | 120.4° |
| C18 | C19 | H12 | 119.3° | 120.5° |
| C20 | N4 | C12 | 127.5° | 116.5° |
| C20 | N4 | C13 | 106.1° | 114.5° |
| N4 | C20 | H7 | 107.7° | 108.1° |
| N4 | C20 | H8 | 107.7° | 108.8° |
| C12 | N4 | C13 | 98.8° | 112.7° |
| N4 | C12 | C11 | 113.0° | 119.1° |
| N4 | C12 | H17 | 108.6° | 108.1° |
| N4 | C12 | H18 | 108.6° | 108.6° |
| N4 | C13 | C14 | 115.1° | 115.8° |
| N4 | C13 | H15 | 108.1° | 109.4° |
| N4 | C13 | H16 | 108.1° | 109.3° |
| C19 | C15 | C14 | 121.8° | 122.0° |
| C15 | C19 | H12 | 119.3° | 120.1° |
| C15 | C14 | C13 | 100.5° | 111.9° |
| C15 | C14 | H13 | 111.6° | 109.2° |
| C15 | C14 | H14 | 111.7° | 109.3° |
| C12 | C11 | N3 | 117.7° | 111.6° |
| C11 | C12 | H17 | 108.6° | 108.0° |
| C11 | C12 | H18 | 108.6° | 106.1° |
| C12 | C11 | H19 | 107.3° | 109.1° |
| C12 | C11 | H20 | 107.4° | 109.8° |
| O2 | C10 | N3 | 117.5° | 122.2° |
| O2 | C10 | C9 | 117.8° | 119.9° |
| C13 | C14 | H13 | 111.7° | 109.5° |
| C13 | C14 | H14 | 111.6° | 109.3° |
| C14 | C13 | H15 | 108.1° | 107.8° |
| C14 | C13 | H16 | 108.0° | 107.7° |
| N3 | C10 | C9 | 124.5° | 117.8° |
| C10 | N3 | C11 | 120.0° | 126.8° |
| C10 | N3 | H21 | 120.0° | 117.8° |
| C10 | C9 | C8 | 108.8° | 113.5° |
| C10 | C9 | H22 | 109.6° | 108.5° |
| C10 | C9 | H23 | 109.6° | 109.2° |
| N3 | C11 | H19 | 107.4° | 108.8° |
| N3 | C11 | H20 | 107.4° | 109.8° |
| C11 | N3 | H21 | 120.0° | 115.3° |
| C9 | C8 | C7 | 114.2° | 116.7° |
| C8 | C9 | H22 | 109.6° | 108.5° |
| C8 | C9 | H23 | 109.6° | 109.6° |
| C9 | C8 | H24 | 108.3° | 108.6° |
| C9 | C8 | H25 | 108.3° | 108.3° |
| C8 | C7 | C6 | 110.7° | 115.7° |
| C7 | C8 | H24 | 108.3° | 108.2° |
| C7 | C8 | H25 | 108.3° | 107.9° |
| C8 | C7 | H26 | 109.2° | 108.2° |
| C8 | C7 | H27 | 109.1° | 108.2° |
| C7 | C6 | C5 | 113.6° | 117.9° |
| C6 | C7 | H26 | 109.2° | 109.3° |
| C6 | C7 | H27 | 109.2° | 108.4° |
| C7 | C6 | H28 | 108.4° | 107.6° |
| C7 | C6 | H29 | 108.4° | 108.5° |
| C6 | C5 | C4 | 114.7° | 118.8° |
| C6 | C5 | S1 | 115.1° | 111.1° |
| C5 | C6 | H28 | 108.4° | 107.6° |
| C5 | C6 | H29 | 108.4° | 108.0° |
| C6 | C5 | H30 | 108.6° | 107.7° |
| C4 | C5 | S1 | 103.4° | 103.4° |
| C5 | C4 | N2 | 115.4° | 116.3° |
| C5 | C4 | C2 | 110.5° | 108.2° |
| C4 | C5 | H30 | 108.9° | 107.5° |
| C5 | C4 | H31 | 109.3° | 110.0° |
| C5 | S1 | C3 | 88.1° | 90.5° |
| S1 | C5 | H30 | 105.6° | 107.7° |
| C4 | N2 | C1 | 110.6° | 113.7° |
| N2 | C4 | C2 | 102.7° | 102.2° |
| N2 | C4 | H31 | 110.0° | 109.6° |
| C4 | N2 | H32 | 124.7° | 124.8° |
| N2 | C1 | O1 | 120.4° | 126.0° |
| N2 | C1 | N1 | 110.3° | 108.0° |
| C1 | N2 | H32 | 124.7° | 121.5° |
| C4 | C2 | C3 | 105.0° | 109.6° |
| C4 | C2 | N1 | 104.2° | 102.7° |
| C2 | C4 | H31 | 108.6° | 110.2° |
| C4 | C2 | H35 | 111.2° | 110.6° |
| S1 | C3 | C2 | 107.2° | 106.4° |
| S1 | C3 | H33 | 110.0° | 110.5° |
| S1 | C3 | H34 | 110.0° | 110.5° |
| O1 | C1 | N1 | 129.3° | 126.0° |
| C1 | N1 | C2 | 112.0° | 113.4° |
| C1 | N1 | H36 | 124.0° | 122.2° |
| C3 | C2 | N1 | 111.2° | 113.1° |
| C2 | C3 | H33 | 110.0° | 110.4° |
| C2 | C3 | H34 | 110.0° | 110.4° |
| C3 | C2 | H35 | 111.5° | 110.5° |
| N1 | C2 | H35 | 113.1° | 110.1° |
| C2 | N1 | H36 | 124.0° | 124.4° |
| CU1 | O5 | H38 | 109.5° | 109.4° |
| CU1 | O5 | H39 | 109.5° | 110.3° |
| H5 | C21 | H6 | 109.5° | 107.5° |
| H7 | C20 | H8 | 109.4° | 106.4° |
| H13 | C14 | H14 | 109.5° | 107.6° |
| H15 | C13 | H16 | 109.5° | 106.4° |
| H17 | C12 | H18 | 109.5° | 106.2° |
| H19 | C11 | H20 | 109.5° | 107.6° |
| H22 | C9 | H23 | 109.5° | 107.4° |
| H24 | C8 | H25 | 109.5° | 106.8° |
| H26 | C7 | H27 | 109.4° | 106.7° |
| H28 | C6 | H29 | 109.5° | 106.7° |
| H33 | C3 | H34 | 109.5° | 108.7° |
| H38 | O5 | H39 | 109.4° | 107.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C24 | C23 | H2 | 180.0° | 179.8° |
| C24 | C25 | C26 | H3 | 180.0° | 180.0° |
| C25 | C24 | C23 | N6 | 0.5° | 0.7° |
| C24 | C25 | C26 | C22 | 0.7° | 0.1° |
| C25 | C24 | C23 | H1 | 179.5° | 179.6° |
| C24 | C25 | C26 | H4 | 179.2° | 180.0° |
| C23 | C24 | C25 | C26 | 0.6° | 0.2° |
| C24 | C23 | N6 | H1 | 180.0° | 179.0° |
| C24 | C23 | N6 | C22 | 1.4° | 0.6° |
| C24 | C23 | N6 | CU1 | 177.6° | 162.0° |
| C23 | C24 | C25 | H3 | 179.3° | 179.8° |
| C25 | C26 | C22 | H4 | 180.0° | 179.9° |
| C25 | C26 | C22 | N6 | 0.3° | 0.1° |
| C25 | C26 | C22 | C21 | 176.3° | 179.6° |
| C26 | C25 | C24 | H2 | 179.3° | 180.0° |
| C23 | N6 | C22 | C26 | 1.3° | 0.2° |
| C23 | N6 | C22 | CU1 | 176.1° | 162.8° |
| C23 | N6 | CU1 | O3 | 50.6° | 45.4° |
| C23 | N6 | C22 | C21 | 177.1° | 179.2° |
| C23 | N6 | CU1 | N5 | 84.0° | 44.8° |
| C23 | N6 | CU1 | N4 | 159.8° | 141.0° |
| C23 | N6 | CU1 | O5 | 71.3° | 94.7° |
| N6 | C23 | C24 | H2 | 179.6° | 179.6° |
| C26 | C22 | N6 | C21 | 175.8° | 179.5° |
| C26 | C22 | N6 | CU1 | 177.4° | 162.5° |
| C26 | C22 | C21 | C20 | 171.2° | 100.3° |
| C22 | C26 | C25 | H3 | 179.2° | 179.8° |
| C26 | C22 | C21 | H5 | 49.8° | 138.1° |
| C26 | C22 | C21 | H6 | 67.3° | 21.1° |
| C22 | N6 | CU1 | O3 | 133.3° | 152.3° |
| C22 | N6 | CU1 | N5 | 92.1° | 117.6° |
| C22 | N6 | CU1 | N4 | 24.1° | 21.4° |
| N6 | C22 | C21 | C20 | 12.8° | 80.2° |
| C22 | N6 | CU1 | O5 | 104.8° | 103.0° |
| C22 | N6 | C23 | H1 | 178.5° | 179.6° |
| N6 | C22 | C26 | H4 | 179.8° | 180.0° |
| N6 | C22 | C21 | H5 | 134.3° | 41.4° |
| N6 | C22 | C21 | H6 | 108.7° | 158.4° |
| N6 | CU1 | O3 | O4 | 38.7° | 95.0° |
| N6 | CU1 | O3 | N5 | 174.9° | 155.1° |
| N6 | CU1 | O3 | N4 | 97.5° | 148.0° |
| N6 | CU1 | O3 | O5 | 82.7° | 99.8° |
| CU1 | N6 | C22 | C21 | 6.8° | 18.0° |
| N6 | CU1 | N5 | N4 | 116.8° | 99.0° |
| N6 | CU1 | N5 | O5 | 12.6° | 139.2° |
| N6 | CU1 | N4 | O5 | 86.8° | 105.7° |
| N6 | CU1 | N5 | C16 | 96.1° | 130.1° |
| N6 | CU1 | N5 | C15 | 84.0° | 47.0° |
| N6 | CU1 | N4 | C20 | 51.7° | 15.8° |
| N6 | CU1 | N4 | C12 | 83.5° | 138.6° |
| N6 | CU1 | N4 | C13 | 169.2° | 102.4° |
| CU1 | N6 | C23 | H1 | 2.3° | 17.0° |
| N6 | CU1 | O5 | H38 | 180.0° | 37.4° |
| N6 | CU1 | O5 | H39 | 60.0° | 155.4° |
| O4 | O3 | CU1 | N5 | 146.4° | 60.2° |
| O4 | O3 | CU1 | N4 | 58.8° | 117.1° |
| O4 | O3 | CU1 | O5 | 121.4° | 165.2° |
| O3 | CU1 | N5 | N4 | 108.8° | 170.0° |
| O3 | CU1 | N5 | O5 | 121.9° | 48.3° |
| O3 | CU1 | N4 | O5 | 179.8° | 41.9° |
| O3 | CU1 | N5 | C16 | 38.4° | 39.1° |
| O3 | CU1 | N5 | C15 | 141.5° | 138.0° |
| O3 | CU1 | N4 | C20 | 145.2° | 131.8° |
| O3 | CU1 | N4 | C12 | 9.9° | 9.0° |
| O3 | CU1 | N4 | C13 | 97.4° | 110.0° |
| CU1 | O3 | O4 | H37 | 180.0° | 13.9° |
| O3 | CU1 | O5 | H38 | 92.9° | 122.6° |
| O3 | CU1 | O5 | H39 | 27.1° | 119.5° |
| C22 | C21 | C20 | H5 | 121.5° | 121.0° |
| C22 | C21 | C20 | H6 | 121.5° | 121.4° |
| C22 | C21 | C20 | N4 | 51.6° | 85.2° |
| C21 | C22 | C26 | H4 | 3.7° | 0.5° |
| C22 | C21 | H5 | H6 | 115.3° | 118.0° |
| C22 | C21 | C20 | H7 | 69.5° | 152.0° |
| C22 | C21 | C20 | H8 | 172.6° | 38.0° |
| N5 | CU1 | N4 | O5 | 86.8° | 99.1° |
| CU1 | N5 | C16 | C17 | 178.9° | 176.6° |
| CU1 | N5 | C16 | C15 | 179.9° | 177.0° |
| N5 | CU1 | N4 | C20 | 121.9° | 171.0° |
| N5 | CU1 | N4 | C12 | 102.9° | 66.2° |
| N5 | CU1 | N4 | C13 | 4.4° | 52.8° |
| CU1 | N5 | C15 | C19 | 179.7° | 176.8° |
| CU1 | N5 | C15 | C14 | 3.2° | 2.5° |
| CU1 | N5 | C16 | H9 | 1.1° | 3.1° |
| N5 | CU1 | O5 | H38 | 1.6° | 158.7° |
| N5 | CU1 | O5 | H39 | 121.6° | 40.8° |
| N4 | CU1 | N5 | C16 | 147.2° | 130.9° |
| N4 | CU1 | N5 | C15 | 32.8° | 52.0° |
| CU1 | N4 | C20 | C21 | 70.2° | 27.5° |
| CU1 | N4 | C20 | C12 | 120.2° | 116.8° |
| CU1 | N4 | C20 | C13 | 124.9° | 108.7° |
| CU1 | N4 | C12 | C13 | 120.9° | 112.1° |
| CU1 | N4 | C12 | C11 | 176.2° | 35.0° |
| CU1 | N4 | C13 | C14 | 50.8° | 4.2° |
| CU1 | N4 | C20 | H7 | 50.9° | 149.9° |
| CU1 | N4 | C20 | H8 | 168.8° | 94.8° |
| CU1 | N4 | C13 | H15 | 171.6° | 126.2° |
| CU1 | N4 | C13 | H16 | 70.0° | 117.7° |
| CU1 | N4 | C12 | H17 | 55.7° | 158.6° |
| CU1 | N4 | C12 | H18 | 63.3° | 86.6° |
| N4 | CU1 | O5 | H38 | 86.8° | 67.9° |
| N4 | CU1 | O5 | H39 | 153.2° | 50.1° |
| C17 | C16 | N5 | H9 | 180.0° | 179.6° |
| C16 | C17 | C18 | H10 | 180.0° | 179.9° |
| C17 | C16 | N5 | C15 | 1.2° | 0.5° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H11 | 180.0° | 179.9° |
| N5 | C16 | C17 | C18 | 1.0° | 0.2° |
| C16 | N5 | C15 | C19 | 0.4° | 0.6° |
| C16 | N5 | C15 | C14 | 176.7° | 179.9° |
| C16 | N5 | CU1 | O5 | 83.5° | 9.2° |
| N5 | C16 | C17 | H10 | 179.0° | 179.9° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C17 | C18 | C19 | C15 | 0.7° | 0.1° |
| C18 | C17 | C16 | H9 | 179.0° | 179.9° |
| C17 | C18 | C19 | H12 | 179.3° | 180.0° |
| N5 | C15 | C19 | C18 | 0.6° | 0.4° |
| N5 | C15 | C19 | C14 | 176.9° | 179.3° |
| N5 | C15 | C14 | C13 | 54.2° | 76.9° |
| C15 | N5 | CU1 | O5 | 96.6° | 173.7° |
| C15 | N5 | C16 | H9 | 178.8° | 179.9° |
| N5 | C15 | C19 | H12 | 179.5° | 179.7° |
| N5 | C15 | C14 | H13 | 172.8° | 44.5° |
| N5 | C15 | C14 | H14 | 64.3° | 161.9° |
| C21 | C20 | N4 | H7 | 121.0° | 122.5° |
| C21 | C20 | N4 | H8 | 121.0° | 122.3° |
| C21 | C20 | N4 | C12 | 50.0° | 89.3° |
| C21 | C20 | N4 | C13 | 165.0° | 136.1° |
| C20 | C21 | H5 | H6 | 115.3° | 118.7° |
| C21 | C20 | H7 | H8 | 116.9° | 114.3° |
| C18 | C19 | C15 | H12 | 180.0° | 179.9° |
| C18 | C19 | C15 | C14 | 177.5° | 179.7° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C20 | N4 | C12 | C13 | 118.2° | 135.4° |
| C20 | N4 | C12 | C11 | 55.3° | 77.6° |
| C20 | N4 | C13 | C14 | 66.0° | 112.0° |
| C20 | N4 | CU1 | O5 | 35.1° | 89.9° |
| N4 | C20 | C21 | H5 | 173.0° | 35.8° |
| N4 | C20 | C21 | H6 | 69.9° | 153.4° |
| N4 | C20 | H7 | H8 | 116.8° | 116.8° |
| C20 | N4 | C13 | H15 | 54.8° | 126.0° |
| C20 | N4 | C13 | H16 | 173.2° | 9.8° |
| C20 | N4 | C12 | H17 | 65.2° | 46.0° |
| C20 | N4 | C12 | H18 | 175.8° | 160.9° |
| N4 | C12 | C11 | H17 | 120.5° | 123.7° |
| N4 | C12 | C11 | H18 | 120.5° | 122.8° |
| C12 | N4 | C13 | C14 | 160.7° | 111.7° |
| N4 | C12 | C11 | N3 | 158.6° | 126.7° |
| C12 | N4 | CU1 | O5 | 170.3° | 32.9° |
| C12 | N4 | C20 | H7 | 171.0° | 33.2° |
| C12 | N4 | C20 | H8 | 71.0° | 148.4° |
| C12 | N4 | C13 | H15 | 78.5° | 10.3° |
| C12 | N4 | C13 | H16 | 39.9° | 126.5° |
| N4 | C12 | H17 | H18 | 118.4° | 116.4° |
| N4 | C12 | C11 | H19 | 80.3° | 113.0° |
| N4 | C12 | C11 | H20 | 37.4° | 4.6° |
| N4 | C13 | C14 | C15 | 87.8° | 65.4° |
| C13 | N4 | C12 | C11 | 62.9° | 147.1° |
| N4 | C13 | C14 | H15 | 120.8° | 122.8° |
| N4 | C13 | C14 | H16 | 120.8° | 122.7° |
| C13 | N4 | CU1 | O5 | 82.3° | 151.9° |
| C13 | N4 | C20 | H7 | 74.0° | 101.4° |
| C13 | N4 | C20 | H8 | 44.0° | 13.8° |
| N4 | C13 | C14 | H13 | 153.7° | 55.8° |
| N4 | C13 | C14 | H14 | 30.8° | 173.4° |
| N4 | C13 | H15 | H16 | 117.5° | 118.0° |
| C13 | N4 | C12 | H17 | 176.6° | 89.3° |
| C13 | N4 | C12 | H18 | 57.6° | 25.5° |
| C19 | C15 | C14 | C13 | 122.9° | 103.8° |
| C15 | C19 | C18 | H11 | 179.3° | 179.8° |
| C19 | C15 | C14 | H13 | 4.4° | 134.8° |
| C19 | C15 | C14 | H14 | 118.5° | 17.4° |
| C15 | C14 | C13 | H13 | 118.5° | 121.2° |
| C15 | C14 | C13 | H14 | 118.6° | 121.2° |
| C14 | C15 | C19 | H12 | 2.6° | 0.4° |
| C15 | C14 | H13 | H14 | 124.2° | 118.5° |
| C15 | C14 | C13 | H15 | 151.4° | 57.4° |
| C15 | C14 | C13 | H16 | 33.0° | 171.9° |
| C12 | C11 | N3 | C10 | 92.0° | 102.2° |
| C12 | C11 | N3 | H19 | 121.2° | 120.5° |
| C12 | C11 | N3 | H20 | 121.2° | 122.0° |
| C11 | C12 | H17 | H18 | 118.4° | 113.4° |
| C12 | C11 | H19 | H20 | 116.2° | 119.1° |
| C12 | C11 | N3 | H21 | 88.0° | 79.0° |
| O2 | C10 | N3 | C9 | 174.9° | 178.0° |
| O2 | C10 | N3 | C11 | 16.0° | 7.2° |
| O2 | C10 | C9 | C8 | 51.3° | 83.8° |
| O2 | C10 | N3 | H21 | 164.0° | 171.6° |
| O2 | C10 | C9 | H22 | 68.7° | 36.9° |
| O2 | C10 | C9 | H23 | 171.1° | 153.7° |
| C13 | C14 | H13 | H14 | 124.1° | 118.7° |
| C14 | C13 | H15 | H16 | 117.4° | 115.3° |
| C10 | N3 | C11 | H21 | 180.0° | 178.8° |
| N3 | C10 | C9 | C8 | 133.9° | 98.2° |
| C10 | N3 | C11 | H19 | 146.9° | 137.3° |
| C10 | N3 | C11 | H20 | 29.2° | 19.8° |
| N3 | C10 | C9 | H22 | 106.2° | 141.1° |
| N3 | C10 | C9 | H23 | 14.0° | 24.4° |
| C9 | C10 | N3 | C11 | 169.2° | 170.8° |
| C10 | C9 | C8 | H22 | 119.9° | 120.7° |
| C10 | C9 | C8 | H23 | 119.9° | 122.3° |
| C10 | C9 | C8 | C7 | 53.1° | 96.1° |
| C9 | C10 | N3 | H21 | 10.8° | 10.4° |
| C10 | C9 | H22 | H23 | 120.3° | 117.9° |
| C10 | C9 | C8 | H24 | 67.7° | 26.5° |
| C10 | C9 | C8 | H25 | 173.8° | 142.1° |
| N3 | C11 | C12 | H17 | 38.0° | 3.0° |
| N3 | C11 | C12 | H18 | 80.9° | 110.6° |
| N3 | C11 | H19 | H20 | 116.3° | 118.9° |
| C9 | C8 | C7 | H24 | 120.7° | 122.8° |
| C9 | C8 | C7 | H25 | 120.7° | 122.0° |
| C9 | C8 | C7 | C6 | 178.7° | 176.3° |
| C8 | C9 | H22 | H23 | 120.3° | 118.4° |
| C9 | C8 | H24 | H25 | 117.8° | 116.6° |
| C9 | C8 | C7 | H26 | 58.5° | 60.7° |
| C9 | C8 | C7 | H27 | 61.1° | 54.5° |
| C8 | C7 | C6 | H26 | 120.2° | 122.4° |
| C8 | C7 | C6 | H27 | 120.2° | 121.7° |
| C8 | C7 | C6 | C5 | 174.8° | 103.9° |
| C7 | C8 | C9 | H22 | 173.0° | 143.3° |
| C7 | C8 | C9 | H23 | 66.8° | 26.3° |
| C7 | C8 | H24 | H25 | 117.9° | 115.9° |
| C8 | C7 | H26 | H27 | 119.4° | 116.2° |
| C8 | C7 | C6 | H28 | 64.6° | 134.2° |
| C8 | C7 | C6 | H29 | 54.2° | 19.1° |
| C7 | C6 | C5 | H28 | 120.6° | 121.9° |
| C7 | C6 | C5 | H29 | 120.6° | 123.3° |
| C7 | C6 | C5 | C4 | 163.3° | 163.9° |
| C7 | C6 | C5 | S1 | 76.8° | 76.3° |
| C6 | C7 | C8 | H24 | 60.6° | 53.5° |
| C6 | C7 | C8 | H25 | 58.0° | 61.7° |
| C6 | C7 | H26 | H27 | 119.4° | 117.0° |
| C7 | C6 | H28 | H29 | 118.1° | 116.3° |
| C7 | C6 | C5 | H30 | 41.3° | 41.5° |
| C6 | C5 | C4 | S1 | 126.1° | 123.7° |
| C6 | C5 | C4 | H30 | 121.9° | 122.6° |
| C6 | C5 | S1 | H30 | 119.7° | 117.8° |
| C6 | C5 | C4 | N2 | 45.2° | 42.3° |
| C6 | C5 | C4 | C2 | 161.1° | 156.5° |
| C6 | C5 | S1 | C3 | 171.3° | 171.2° |
| C5 | C6 | C7 | H26 | 54.5° | 18.5° |
| C5 | C6 | C7 | H27 | 65.1° | 134.4° |
| C5 | C6 | H28 | H29 | 118.1° | 115.7° |
| C6 | C5 | C4 | H31 | 79.4° | 83.1° |
| C4 | C5 | S1 | H30 | 114.4° | 113.6° |
| C5 | C4 | N2 | C2 | 120.3° | 117.6° |
| C5 | C4 | N2 | H31 | 124.3° | 125.6° |
| C5 | C4 | N2 | C1 | 115.8° | 118.8° |
| C5 | C4 | C2 | H31 | 119.9° | 120.3° |
| C4 | C5 | S1 | C3 | 45.4° | 42.6° |
| C5 | C4 | C2 | C3 | 4.2° | 4.7° |
| C5 | C4 | C2 | N1 | 121.2° | 125.1° |
| C4 | C5 | C6 | H28 | 42.7° | 74.2° |
| C4 | C5 | C6 | H29 | 76.1° | 40.6° |
| C5 | C4 | N2 | H32 | 64.2° | 62.4° |
| C5 | C4 | C2 | H35 | 116.6° | 117.4° |
| S1 | C5 | C4 | N2 | 80.9° | 81.4° |
| S1 | C5 | C4 | C2 | 35.0° | 32.9° |
| C5 | S1 | C3 | C2 | 44.6° | 40.9° |
| S1 | C5 | C6 | H28 | 162.6° | 45.6° |
| S1 | C5 | C6 | H29 | 43.8° | 160.4° |
| S1 | C5 | C4 | H31 | 154.5° | 153.3° |
| C5 | S1 | C3 | H33 | 164.2° | 79.0° |
| C5 | S1 | C3 | H34 | 75.1° | 160.7° |
| C4 | N2 | C1 | H32 | 180.0° | 178.9° |
| N2 | C4 | C2 | H31 | 116.4° | 116.4° |
| C4 | N2 | C1 | O1 | 177.3° | 179.8° |
| C4 | N2 | C1 | N1 | 5.1° | 0.1° |
| N2 | C4 | C2 | C3 | 119.5° | 118.6° |
| N2 | C4 | C2 | N1 | 2.5° | 1.8° |
| N2 | C4 | C5 | H30 | 167.1° | 164.8° |
| N2 | C4 | C2 | H35 | 119.7° | 119.3° |
| C1 | N2 | C4 | C2 | 4.5° | 1.1° |
| N2 | C1 | O1 | N1 | 177.1° | 179.6° |
| N2 | C1 | N1 | C2 | 3.3° | 1.5° |
| C1 | N2 | C4 | H31 | 119.9° | 115.7° |
| N2 | C1 | N1 | H36 | 176.7° | 178.5° |
| C4 | C2 | C3 | S1 | 29.7° | 26.5° |
| C4 | C2 | N1 | C1 | 0.4° | 2.1° |
| C4 | C2 | C3 | N1 | 112.1° | 113.9° |
| C4 | C2 | C3 | H35 | 120.5° | 122.1° |
| C4 | C2 | N1 | H35 | 120.9° | 117.8° |
| C2 | C4 | C5 | H30 | 77.0° | 80.9° |
| C2 | C4 | N2 | H32 | 175.5° | 180.0° |
| C4 | C2 | C3 | H33 | 149.4° | 93.5° |
| C4 | C2 | C3 | H34 | 89.9° | 146.3° |
| C4 | C2 | N1 | H36 | 179.6° | 177.9° |
| S1 | C3 | C2 | H33 | 119.7° | 120.0° |
| S1 | C3 | C2 | H34 | 119.6° | 119.9° |
| S1 | C3 | C2 | N1 | 82.4° | 87.4° |
| C3 | S1 | C5 | H30 | 69.0° | 71.1° |
| S1 | C3 | H33 | H34 | 121.0° | 121.4° |
| S1 | C3 | C2 | H35 | 150.3° | 148.6° |
| O1 | C1 | N1 | C2 | 179.3° | 178.8° |
| O1 | C1 | N2 | H32 | 2.6° | 0.9° |
| O1 | C1 | N1 | H36 | 0.7° | 1.1° |
| C1 | N1 | C2 | C3 | 112.3° | 115.9° |
| C1 | N1 | C2 | H36 | 180.0° | 180.0° |
| N1 | C1 | N2 | H32 | 175.0° | 178.7° |
| C1 | N1 | C2 | H35 | 121.3° | 120.0° |
| C3 | C2 | N1 | H35 | 126.5° | 124.2° |
| C3 | C2 | C4 | H31 | 124.1° | 125.0° |
| C2 | C3 | H33 | H34 | 121.0° | 121.2° |
| C3 | C2 | N1 | H36 | 67.8° | 64.1° |
| N1 | C2 | C4 | H31 | 118.9° | 114.6° |
| N1 | C2 | C3 | H33 | 37.3° | 152.6° |
| N1 | C2 | C3 | H34 | 158.0° | 32.4° |
| CU1 | O5 | H38 | H39 | 120.0° | 119.7° |
| H1 | C23 | C24 | H2 | 0.5° | 0.6° |
| H2 | C24 | C25 | H3 | 0.7° | 0.0° |
| H3 | C25 | C26 | H4 | 0.8° | 0.1° |
| H5 | C21 | C20 | H7 | 52.0° | 87.0° |
| H5 | C21 | C20 | H8 | 65.9° | 159.0° |
| H6 | C21 | C20 | H7 | 169.1° | 30.6° |
| H6 | C21 | C20 | H8 | 51.1° | 83.4° |
| H9 | C16 | C17 | H10 | 1.0° | 0.2° |
| H10 | C17 | C18 | H11 | 0.0° | 0.1° |
| H11 | C18 | C19 | H12 | 0.7° | 0.1° |
| H13 | C14 | C13 | H15 | 32.8° | 178.6° |
| H13 | C14 | C13 | H16 | 85.5° | 66.9° |
| H14 | C14 | C13 | H15 | 90.1° | 63.8° |
| H14 | C14 | C13 | H16 | 151.6° | 50.7° |
| H17 | C12 | C11 | H19 | 159.2° | 123.3° |
| H17 | C12 | C11 | H20 | 83.1° | 119.0° |
| H18 | C12 | C11 | H19 | 40.3° | 9.7° |
| H18 | C12 | C11 | H20 | 157.9° | 127.4° |
| H19 | C11 | N3 | H21 | 33.1° | 41.5° |
| H20 | C11 | N3 | H21 | 150.8° | 159.0° |
| H22 | C9 | C8 | H24 | 52.2° | 94.2° |
| H22 | C9 | C8 | H25 | 66.3° | 21.5° |
| H23 | C9 | C8 | H24 | 172.5° | 148.8° |
| H23 | C9 | C8 | H25 | 53.9° | 95.5° |
| H24 | C8 | C7 | H26 | 179.2° | 176.5° |
| H24 | C8 | C7 | H27 | 59.6° | 68.2° |
| H25 | C8 | C7 | H26 | 62.2° | 61.3° |
| H25 | C8 | C7 | H27 | 178.2° | 176.6° |
| H26 | C7 | C6 | H28 | 175.2° | 103.4° |
| H26 | C7 | C6 | H29 | 66.1° | 141.5° |
| H27 | C7 | C6 | H28 | 55.6° | 12.5° |
| H27 | C7 | C6 | H29 | 174.3° | 102.6° |
| H28 | C6 | C5 | H30 | 79.3° | 163.3° |
| H29 | C6 | C5 | H30 | 161.9° | 81.8° |
| H30 | C5 | C4 | H31 | 42.5° | 39.5° |
| H31 | C4 | N2 | H32 | 60.1° | 63.2° |
| H31 | C4 | C2 | H35 | 3.3° | 2.9° |
| H33 | C3 | C2 | H35 | 90.1° | 28.6° |
| H34 | C3 | C2 | H35 | 30.6° | 91.5° |
| H35 | C2 | N1 | H36 | 58.7° | 60.1° |
