JSU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| RH | C13 | sing | 2.15Å | 2.12Å | |
| RH | C14 | sing | 2.15Å | 2.08Å | |
| RH | C15 | sing | 2.15Å | 2.10Å | |
| RH | C16 | sing | 2.15Å | 2.12Å | |
| RH | C17 | sing | 2.15Å | 2.10Å | |
| C1 | N1 | sing | 1.35Å | 1.23Å | |
| C1 | O1 | doub | 1.24Å | 1.22Å | |
| C1 | N2 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.45Å | 1.65Å | |
| S1 | C3 | sing | 1.79Å | 1.78Å | |
| S1 | C5 | sing | 1.82Å | 1.81Å | |
| C2 | C3 | sing | 1.53Å | 1.61Å | |
| C2 | C4 | sing | 1.55Å | 1.53Å | |
| N2 | C4 | sing | 1.45Å | 1.55Å | |
| O2 | C10 | doub | 1.24Å | 1.30Å | |
| N3 | C10 | sing | 1.35Å | 1.38Å | |
| N3 | C11 | sing | 1.46Å | 1.53Å | |
| C4 | C5 | sing | 1.56Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.54Å | 1.50Å | |
| C7 | C8 | sing | 1.54Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.62Å | |
| C9 | C10 | sing | 1.51Å | 1.57Å | |
| C11 | C12 | sing | 1.52Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.42Å | 1.41Å | Aromatic |
| C13 | C17 | sing | 1.42Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.42Å | 1.41Å | Aromatic |
| C14 | C18 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.42Å | 1.40Å | Aromatic |
| C15 | C19 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | doub | 1.42Å | 1.41Å | Aromatic |
| C16 | C20 | sing | 1.51Å | 1.50Å | |
| C17 | C21 | sing | 1.51Å | 1.50Å | |
| RH | CL1 | sing | 2.44Å | 2.41Å | |
| N1 | H1 | sing | 0.86Å | 1.00Å | |
| C2 | H2 | sing | 0.99Å | 1.10Å | |
| N2 | H3 | sing | 0.86Å | 1.00Å | |
| C3 | H4 | sing | 0.99Å | 1.10Å | |
| C3 | H5 | sing | 0.99Å | 1.10Å | |
| N3 | H6 | sing | 0.88Å | 1.00Å | |
| C4 | H7 | sing | 0.99Å | 1.10Å | |
| C5 | H8 | sing | 1.00Å | 1.10Å | |
| C6 | H9 | sing | 0.98Å | 1.10Å | |
| C6 | H10 | sing | 0.98Å | 1.10Å | |
| C7 | H11 | sing | 0.98Å | 1.10Å | |
| C7 | H12 | sing | 0.98Å | 1.10Å | |
| C8 | H13 | sing | 0.98Å | 1.10Å | |
| C8 | H14 | sing | 0.98Å | 1.10Å | |
| C9 | H15 | sing | 0.98Å | 1.10Å | |
| C9 | H16 | sing | 0.98Å | 1.10Å | |
| 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 | |
| C18 | H21 | sing | 0.97Å | 1.10Å | |
| C18 | H22 | sing | 0.97Å | 1.10Å | |
| C18 | H23 | sing | 0.97Å | 1.10Å | |
| C19 | H24 | sing | 0.97Å | 1.10Å | |
| C19 | H25 | sing | 0.97Å | 1.10Å | |
| C19 | H26 | sing | 0.97Å | 1.10Å | |
| C20 | H27 | sing | 0.97Å | 1.10Å | |
| C20 | H28 | sing | 0.97Å | 1.10Å | |
| C20 | H29 | sing | 0.97Å | 1.10Å | |
| C21 | H30 | sing | 0.97Å | 1.10Å | |
| C21 | H31 | sing | 0.97Å | 1.10Å | |
| C21 | H32 | sing | 0.97Å | 1.10Å | |
| RH | CL2 | sing | 2.44Å | 37.47Å | |
| RH | CL3 | sing | 2.44Å | 37.47Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | RH | C14 | 39.3° | 38.4° |
| C13 | RH | C15 | 66.2° | 64.6° |
| C13 | RH | C16 | 65.6° | 64.6° |
| C13 | RH | C17 | 39.1° | 38.5° |
| RH | C13 | C12 | 127.4° | 124.5° |
| RH | C13 | C14 | 68.9° | 70.8° |
| RH | C13 | C17 | 69.7° | 70.7° |
| C13 | RH | CL1 | 157.8° | 93.3° |
| C13 | RH | CL2 | 26.3° | 146.6° |
| C13 | RH | CL3 | 26.3° | 109.7° |
| C14 | RH | C15 | 39.6° | 38.7° |
| C14 | RH | C16 | 65.5° | 64.6° |
| C14 | RH | C17 | 65.6° | 64.5° |
| RH | C14 | C13 | 71.8° | 70.8° |
| RH | C14 | C15 | 70.9° | 70.6° |
| RH | C14 | C18 | 124.6° | 123.9° |
| C14 | RH | CL1 | 140.0° | 116.9° |
| C14 | RH | CL2 | 56.9° | 149.7° |
| C14 | RH | CL3 | 56.9° | 101.2° |
| C15 | RH | C16 | 38.9° | 38.6° |
| C15 | RH | C17 | 65.7° | 64.7° |
| RH | C15 | C14 | 69.5° | 70.7° |
| RH | C15 | C16 | 71.6° | 70.7° |
| RH | C15 | C19 | 125.4° | 123.6° |
| C15 | RH | CL1 | 102.9° | 155.4° |
| C15 | RH | CL2 | 66.2° | 147.0° |
| C15 | RH | CL3 | 66.2° | 125.4° |
| C16 | RH | C17 | 39.0° | 38.7° |
| RH | C16 | C15 | 69.5° | 70.7° |
| RH | C16 | C17 | 69.4° | 70.6° |
| RH | C16 | C20 | 124.6° | 123.9° |
| C16 | RH | CL1 | 93.6° | 142.6° |
| C16 | RH | CL2 | 47.7° | 142.8° |
| C16 | RH | CL3 | 47.7° | 163.8° |
| RH | C17 | C13 | 71.2° | 70.8° |
| RH | C17 | C16 | 71.6° | 70.7° |
| RH | C17 | C21 | 124.6° | 124.5° |
| C17 | RH | CL1 | 119.3° | 105.5° |
| C17 | RH | CL2 | 13.0° | 142.5° |
| C17 | RH | CL3 | 13.0° | 144.1° |
| N1 | C1 | O1 | 123.5° | 126.0° |
| N1 | C1 | N2 | 112.4° | 108.0° |
| C1 | N1 | C2 | 110.0° | 113.4° |
| C1 | N1 | H1 | 125.0° | 122.1° |
| O1 | C1 | N2 | 123.8° | 126.0° |
| C1 | N2 | C4 | 115.6° | 113.5° |
| C1 | N2 | H3 | 122.2° | 122.1° |
| N1 | C2 | C3 | 113.1° | 114.0° |
| N1 | C2 | C4 | 103.3° | 102.5° |
| C2 | N1 | H1 | 125.0° | 124.4° |
| N1 | C2 | H2 | 111.8° | 110.0° |
| C3 | S1 | C5 | 86.7° | 90.3° |
| S1 | C3 | C2 | 106.8° | 106.3° |
| S1 | C3 | H4 | 110.2° | 110.6° |
| S1 | C3 | H5 | 110.1° | 110.4° |
| S1 | C5 | C4 | 104.7° | 103.6° |
| S1 | C5 | C6 | 110.1° | 112.2° |
| S1 | C5 | H8 | 107.8° | 107.7° |
| C3 | C2 | C4 | 102.0° | 109.2° |
| C3 | C2 | H2 | 112.4° | 110.4° |
| C2 | C3 | H4 | 110.2° | 110.5° |
| C2 | C3 | H5 | 110.1° | 110.5° |
| C2 | C4 | N2 | 98.1° | 102.6° |
| C2 | C4 | C5 | 113.4° | 108.9° |
| C4 | C2 | H2 | 113.6° | 110.5° |
| C2 | C4 | H7 | 112.6° | 110.6° |
| N2 | C4 | C5 | 106.2° | 113.5° |
| C4 | N2 | H3 | 122.2° | 124.4° |
| N2 | C4 | H7 | 112.2° | 110.1° |
| O2 | C10 | N3 | 121.6° | 122.1° |
| O2 | C10 | C9 | 118.9° | 120.2° |
| C10 | N3 | C11 | 112.3° | 127.6° |
| N3 | C10 | C9 | 119.5° | 117.7° |
| C10 | N3 | H6 | 123.8° | 118.6° |
| N3 | C11 | C12 | 121.4° | 112.2° |
| C11 | N3 | H6 | 123.8° | 113.8° |
| N3 | C11 | H17 | 106.4° | 108.7° |
| N3 | C11 | H18 | 106.4° | 109.3° |
| C4 | C5 | C6 | 111.2° | 117.5° |
| C5 | C4 | H7 | 113.3° | 110.9° |
| C4 | C5 | H8 | 111.8° | 107.6° |
| C5 | C6 | C7 | 105.9° | 117.2° |
| C6 | C5 | H8 | 111.0° | 107.8° |
| C5 | C6 | H9 | 110.4° | 107.8° |
| C5 | C6 | H10 | 110.4° | 108.1° |
| C6 | C7 | C8 | 112.0° | 117.3° |
| C7 | C6 | H9 | 110.3° | 107.8° |
| C7 | C6 | H10 | 110.4° | 108.6° |
| C6 | C7 | H11 | 108.8° | 108.9° |
| C6 | C7 | H12 | 108.8° | 108.3° |
| C7 | C8 | C9 | 108.9° | 117.1° |
| C8 | C7 | H11 | 108.9° | 107.6° |
| C8 | C7 | H12 | 108.8° | 108.2° |
| C7 | C8 | H13 | 109.6° | 108.5° |
| C7 | C8 | H14 | 109.6° | 107.5° |
| C8 | C9 | C10 | 111.1° | 112.8° |
| C9 | C8 | H13 | 109.6° | 108.4° |
| C9 | C8 | H14 | 109.6° | 108.2° |
| C8 | C9 | H15 | 109.1° | 109.2° |
| C8 | C9 | H16 | 109.1° | 108.9° |
| C10 | C9 | H15 | 109.1° | 109.3° |
| C10 | C9 | H16 | 109.1° | 108.8° |
| C11 | C12 | C13 | 109.5° | 113.4° |
| C12 | C11 | H17 | 106.4° | 108.7° |
| C12 | C11 | H18 | 106.4° | 109.5° |
| C11 | C12 | H19 | 109.5° | 108.6° |
| C11 | C12 | H20 | 109.5° | 108.7° |
| C12 | C13 | C14 | 124.8° | 125.9° |
| C12 | C13 | C17 | 128.7° | 126.0° |
| C13 | C12 | H19 | 109.5° | 109.5° |
| C13 | C12 | H20 | 109.5° | 109.6° |
| C14 | C13 | C17 | 106.5° | 108.1° |
| C13 | C14 | C15 | 109.1° | 108.1° |
| C13 | C14 | C18 | 125.2° | 126.7° |
| C13 | C17 | C16 | 109.1° | 108.0° |
| C13 | C17 | C21 | 126.4° | 125.9° |
| C15 | C14 | C18 | 125.7° | 125.2° |
| C14 | C15 | C16 | 107.4° | 107.8° |
| C14 | C15 | C19 | 125.7° | 126.0° |
| C14 | C18 | H21 | 109.5° | 110.0° |
| C14 | C18 | H22 | 109.5° | 110.3° |
| C14 | C18 | H23 | 109.5° | 109.5° |
| C16 | C15 | C19 | 126.8° | 126.2° |
| C15 | C16 | C17 | 107.8° | 107.9° |
| C15 | C16 | C20 | 126.8° | 125.6° |
| C15 | C19 | H24 | 109.5° | 110.2° |
| C15 | C19 | H25 | 109.5° | 110.2° |
| C15 | C19 | H26 | 109.5° | 109.5° |
| C17 | C16 | C20 | 125.3° | 126.5° |
| C16 | C17 | C21 | 124.4° | 126.0° |
| C16 | C20 | H27 | 109.5° | 110.2° |
| C16 | C20 | H28 | 109.5° | 110.1° |
| C16 | C20 | H29 | 109.5° | 109.6° |
| C17 | C21 | H30 | 109.5° | 110.2° |
| C17 | C21 | H31 | 109.5° | 110.1° |
| C17 | C21 | H32 | 109.5° | 109.6° |
| CL1 | RH | CL2 | 132.3° | 53.3° |
| CL1 | RH | CL3 | 132.3° | 49.4° |
| H4 | C3 | H5 | 109.4° | 108.6° |
| H9 | C6 | H10 | 109.5° | 106.9° |
| H11 | C7 | H12 | 109.5° | 106.1° |
| H13 | C8 | H14 | 109.5° | 106.6° |
| H15 | C9 | H16 | 109.5° | 107.7° |
| H17 | C11 | H18 | 109.5° | 108.4° |
| H19 | C12 | H20 | 109.5° | 107.0° |
| H21 | C18 | H22 | 109.4° | 108.5° |
| H21 | C18 | H23 | 109.5° | 109.3° |
| H22 | C18 | H23 | 109.5° | 109.3° |
| H24 | C19 | H25 | 109.5° | 108.3° |
| H24 | C19 | H26 | 109.5° | 109.3° |
| H25 | C19 | H26 | 109.5° | 109.3° |
| H27 | C20 | H28 | 109.5° | 108.4° |
| H27 | C20 | H29 | 109.5° | 109.3° |
| H28 | C20 | H29 | 109.5° | 109.3° |
| H30 | C21 | H31 | 109.4° | 108.4° |
| H30 | C21 | H32 | 109.5° | 109.3° |
| H31 | C21 | H32 | 109.5° | 109.3° |
| CL2 | RH | CL3 | 0.0° | 49.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | RH | C14 | C15 | 118.5° | 118.1° |
| C13 | RH | C14 | C16 | 80.8° | 80.5° |
| C13 | RH | C14 | C17 | 37.8° | 37.5° |
| C13 | RH | C14 | CL1 | 144.9° | 57.7° |
| C13 | RH | C14 | CL2 | 26.7° | 120.3° |
| C13 | RH | C14 | CL3 | 26.7° | 107.7° |
| C13 | RH | C15 | C16 | 80.0° | 80.4° |
| C13 | RH | C15 | C17 | 43.0° | 42.8° |
| C13 | RH | C15 | CL1 | 159.6° | 28.4° |
| C13 | RH | C15 | CL2 | 28.7° | 165.2° |
| C13 | RH | C15 | CL3 | 28.7° | 97.0° |
| C13 | RH | C16 | C17 | 37.5° | 37.5° |
| C13 | RH | C16 | CL1 | 172.0° | 59.0° |
| C13 | RH | C16 | CL2 | 23.3° | 154.5° |
| C13 | RH | C16 | CL3 | 23.3° | 72.8° |
| C13 | RH | C17 | CL1 | 173.2° | 75.4° |
| C13 | RH | C17 | CL2 | 7.7° | 124.3° |
| C13 | RH | C17 | CL3 | 7.7° | 35.6° |
| RH | C13 | C12 | C11 | 178.5° | 178.5° |
| RH | C13 | C12 | C14 | 88.8° | 90.2° |
| RH | C13 | C12 | C17 | 93.0° | 90.2° |
| C13 | RH | C14 | C18 | 120.6° | 121.9° |
| C13 | RH | C15 | C19 | 157.4° | 158.3° |
| C13 | RH | C16 | C20 | 156.9° | 159.0° |
| C13 | RH | C17 | C21 | 121.8° | 121.0° |
| C13 | RH | CL1 | CL2 | 11.7° | 177.8° |
| C13 | RH | CL1 | CL3 | 11.7° | 113.3° |
| RH | C13 | C12 | H19 | 58.5° | 60.1° |
| RH | C13 | C12 | H20 | 61.5° | 56.9° |
| C13 | RH | CL2 | CL3 | 90.0° | 60.6° |
| C14 | RH | C15 | C16 | 117.5° | 117.8° |
| C14 | RH | C15 | C17 | 80.5° | 80.1° |
| C14 | RH | C15 | CL1 | 163.0° | 8.9° |
| C14 | RH | C15 | CL2 | 66.2° | 127.8° |
| C14 | RH | C15 | CL3 | 66.2° | 59.6° |
| C14 | RH | C16 | C17 | 80.9° | 80.2° |
| C14 | RH | C16 | CL1 | 144.6° | 101.8° |
| C14 | RH | C16 | CL2 | 66.6° | 162.8° |
| C14 | RH | C16 | CL3 | 66.6° | 30.1° |
| C14 | RH | C17 | CL1 | 135.2° | 112.8° |
| C14 | RH | C17 | CL2 | 45.6° | 161.8° |
| C14 | RH | C17 | CL3 | 45.6° | 73.0° |
| RH | C14 | C15 | C18 | 119.5° | 118.4° |
| C14 | RH | C15 | C19 | 119.9° | 121.0° |
| C14 | RH | C16 | C20 | 159.7° | 158.2° |
| C14 | RH | C17 | C21 | 159.8° | 158.4° |
| C14 | RH | CL1 | CL2 | 86.2° | 146.1° |
| C14 | RH | CL1 | CL3 | 86.2° | 81.5° |
| RH | C14 | C18 | H21 | 180.0° | 129.2° |
| RH | C14 | C18 | H22 | 60.0° | 111.2° |
| RH | C14 | C18 | H23 | 60.0° | 9.1° |
| C14 | RH | CL2 | CL3 | 90.0° | 16.5° |
| C15 | RH | C16 | C17 | 119.3° | 117.9° |
| C15 | RH | C16 | CL1 | 106.1° | 139.5° |
| C15 | RH | C16 | CL2 | 105.1° | 125.0° |
| C15 | RH | C16 | CL3 | 105.1° | 7.6° |
| C15 | RH | C17 | CL1 | 91.5° | 155.8° |
| C15 | RH | C17 | CL2 | 89.3° | 155.2° |
| C15 | RH | C17 | CL3 | 89.3° | 116.0° |
| C15 | RH | C13 | C12 | 156.1° | 158.4° |
| RH | C15 | C16 | C19 | 120.9° | 118.0° |
| C15 | RH | C16 | C20 | 121.2° | 120.5° |
| C15 | RH | C17 | C21 | 156.5° | 158.6° |
| C15 | RH | CL1 | CL2 | 69.4° | 152.3° |
| C15 | RH | CL1 | CL3 | 69.4° | 87.8° |
| RH | C15 | C19 | H24 | 180.0° | 119.9° |
| RH | C15 | C19 | H25 | 60.0° | 120.6° |
| RH | C15 | C19 | H26 | 60.0° | 0.3° |
| C15 | RH | CL2 | CL3 | 90.0° | 94.6° |
| C16 | RH | C17 | CL1 | 54.6° | 166.6° |
| C16 | RH | C17 | CL2 | 126.2° | 117.7° |
| C16 | RH | C17 | CL3 | 126.2° | 153.6° |
| C16 | RH | C13 | C12 | 161.1° | 158.7° |
| C16 | RH | C14 | C18 | 158.6° | 157.6° |
| RH | C16 | C17 | C20 | 118.5° | 118.4° |
| C16 | RH | C17 | C21 | 119.7° | 121.1° |
| C16 | RH | CL1 | CL2 | 31.2° | 131.3° |
| C16 | RH | CL1 | CL3 | 31.2° | 164.2° |
| RH | C16 | C20 | H27 | 180.0° | 114.0° |
| RH | C16 | C20 | H28 | 60.0° | 126.6° |
| RH | C16 | C20 | H29 | 60.0° | 6.3° |
| C16 | RH | CL2 | CL3 | 90.0° | 164.4° |
| C17 | RH | C14 | C18 | 158.4° | 159.3° |
| C17 | RH | C15 | C19 | 159.6° | 158.9° |
| C17 | RH | CL1 | CL2 | 0.3° | 145.1° |
| C17 | RH | CL1 | CL3 | 0.3° | 150.4° |
| RH | C17 | C21 | H30 | 180.0° | 64.1° |
| RH | C17 | C21 | H31 | 60.0° | 55.4° |
| RH | C17 | C21 | H32 | 60.0° | 175.7° |
| C17 | RH | CL2 | CL3 | 90.0° | 129.5° |
| N1 | C1 | O1 | N2 | 173.9° | 180.0° |
| C1 | N1 | C2 | H1 | 180.0° | 179.9° |
| C1 | N1 | C2 | C3 | 106.2° | 119.3° |
| C1 | N1 | C2 | C4 | 3.2° | 1.5° |
| N1 | C1 | N2 | C4 | 7.0° | 1.0° |
| C1 | N1 | C2 | H2 | 125.7° | 116.1° |
| N1 | C1 | N2 | H3 | 173.0° | 179.0° |
| O1 | C1 | N1 | C2 | 176.6° | 179.5° |
| O1 | C1 | N2 | C4 | 178.5° | 179.1° |
| O1 | C1 | N1 | H1 | 3.4° | 0.5° |
| O1 | C1 | N2 | H3 | 1.5° | 0.9° |
| N2 | C1 | N1 | C2 | 2.1° | 0.4° |
| C1 | N2 | C4 | C2 | 8.2° | 1.8° |
| C1 | N2 | C4 | H3 | 180.0° | 180.0° |
| C1 | N2 | C4 | C5 | 125.5° | 115.5° |
| N2 | C1 | N1 | H1 | 177.9° | 179.5° |
| C1 | N2 | C4 | H7 | 110.2° | 119.5° |
| N1 | C2 | C3 | S1 | 76.6° | 142.1° |
| N1 | C2 | C3 | C4 | 110.2° | 113.9° |
| N1 | C2 | C3 | H2 | 127.8° | 124.4° |
| N1 | C2 | C4 | H2 | 121.3° | 117.2° |
| N1 | C2 | C4 | N2 | 6.0° | 1.9° |
| N1 | C2 | C4 | C5 | 117.5° | 118.7° |
| N1 | C2 | C3 | H4 | 43.0° | 97.9° |
| N1 | C2 | C3 | H5 | 163.8° | 22.3° |
| N1 | C2 | C4 | H7 | 112.3° | 119.2° |
| S1 | C3 | C2 | H4 | 119.6° | 120.0° |
| S1 | C3 | C2 | H5 | 119.6° | 119.8° |
| S1 | C3 | C2 | C4 | 33.6° | 28.2° |
| C3 | S1 | C5 | C4 | 45.1° | 41.8° |
| C3 | S1 | C5 | C6 | 164.7° | 169.5° |
| S1 | C3 | C2 | H2 | 155.6° | 93.5° |
| S1 | C3 | H4 | H5 | 121.2° | 121.3° |
| C3 | S1 | C5 | H8 | 74.1° | 72.1° |
| C5 | S1 | C3 | C2 | 46.3° | 41.4° |
| S1 | C5 | C4 | C2 | 32.6° | 31.1° |
| S1 | C5 | C4 | N2 | 74.0° | 144.7° |
| S1 | C5 | C4 | C6 | 118.9° | 124.3° |
| S1 | C5 | C4 | H8 | 116.4° | 113.9° |
| S1 | C5 | C6 | H8 | 119.3° | 118.4° |
| S1 | C5 | C6 | C7 | 93.2° | 72.9° |
| C5 | S1 | C3 | H4 | 165.9° | 161.3° |
| C5 | S1 | C3 | H5 | 73.3° | 78.5° |
| S1 | C5 | C4 | H7 | 162.4° | 90.8° |
| S1 | C5 | C6 | H9 | 26.2° | 48.8° |
| S1 | C5 | C6 | H10 | 147.3° | 164.0° |
| C3 | C2 | C4 | H2 | 121.2° | 121.6° |
| C3 | C2 | C4 | N2 | 111.6° | 123.1° |
| C3 | C2 | C4 | C5 | 0.0° | 2.5° |
| C3 | C2 | N1 | H1 | 73.8° | 60.6° |
| C2 | C3 | H4 | H5 | 121.2° | 121.3° |
| C3 | C2 | C4 | H7 | 130.2° | 119.6° |
| C2 | C4 | N2 | C5 | 117.3° | 117.4° |
| C2 | C4 | N2 | H7 | 118.5° | 117.7° |
| C2 | C4 | C5 | H7 | 129.9° | 121.9° |
| C2 | C4 | C5 | C6 | 151.4° | 155.4° |
| C4 | C2 | N1 | H1 | 176.8° | 178.4° |
| C2 | C4 | N2 | H3 | 171.8° | 178.2° |
| C4 | C2 | C3 | H4 | 153.2° | 148.2° |
| C4 | C2 | C3 | H5 | 86.0° | 91.6° |
| C2 | C4 | C5 | H8 | 83.8° | 82.8° |
| N2 | C4 | C5 | H7 | 123.6° | 124.5° |
| N2 | C4 | C5 | C6 | 44.9° | 91.0° |
| N2 | C4 | C2 | H2 | 127.3° | 115.3° |
| N2 | C4 | C5 | H8 | 169.7° | 30.8° |
| O2 | C10 | N3 | C9 | 179.5° | 179.5° |
| O2 | C10 | N3 | C11 | 0.9° | 0.2° |
| O2 | C10 | C9 | C8 | 39.2° | 85.6° |
| O2 | C10 | N3 | H6 | 179.1° | 179.9° |
| O2 | C10 | C9 | H15 | 159.4° | 152.7° |
| O2 | C10 | C9 | H16 | 81.0° | 35.3° |
| C10 | N3 | C11 | H6 | 180.0° | 179.7° |
| N3 | C10 | C9 | C8 | 141.3° | 94.0° |
| C10 | N3 | C11 | C12 | 56.4° | 98.0° |
| N3 | C10 | C9 | H15 | 21.0° | 27.7° |
| N3 | C10 | C9 | H16 | 98.5° | 145.1° |
| C10 | N3 | C11 | H17 | 178.0° | 141.8° |
| C10 | N3 | C11 | H18 | 65.3° | 23.7° |
| C11 | N3 | C10 | C9 | 178.6° | 179.4° |
| N3 | C11 | C12 | H17 | 121.6° | 120.3° |
| N3 | C11 | C12 | H18 | 121.6° | 121.5° |
| N3 | C11 | C12 | C13 | 175.6° | 178.4° |
| N3 | C11 | H17 | H18 | 114.6° | 118.7° |
| N3 | C11 | C12 | H19 | 55.6° | 59.7° |
| N3 | C11 | C12 | H20 | 64.4° | 56.3° |
| C4 | C5 | C6 | H8 | 125.2° | 121.7° |
| C4 | C5 | C6 | C7 | 151.2° | 167.2° |
| C5 | C4 | C2 | H2 | 121.2° | 124.1° |
| C5 | C4 | N2 | H3 | 54.5° | 64.5° |
| C4 | C5 | C6 | H9 | 89.3° | 71.1° |
| C4 | C5 | C6 | H10 | 31.8° | 44.1° |
| C5 | C6 | C7 | H9 | 119.4° | 121.7° |
| C5 | C6 | C7 | H10 | 119.4° | 122.8° |
| C5 | C6 | C7 | C8 | 173.2° | 129.4° |
| C6 | C5 | C4 | H7 | 78.7° | 33.5° |
| C5 | C6 | H9 | H10 | 121.7° | 116.0° |
| C5 | C6 | C7 | H11 | 66.4° | 7.0° |
| C5 | C6 | C7 | H12 | 52.8° | 107.9° |
| C6 | C7 | C8 | H11 | 120.4° | 123.1° |
| C6 | C7 | C8 | H12 | 120.4° | 122.7° |
| C6 | C7 | C8 | C9 | 160.1° | 82.4° |
| C7 | C6 | C5 | H8 | 26.0° | 45.5° |
| C7 | C6 | H9 | H10 | 121.7° | 116.6° |
| C6 | C7 | H11 | H12 | 118.8° | 116.3° |
| C6 | C7 | C8 | H13 | 40.2° | 40.5° |
| C6 | C7 | C8 | H14 | 80.0° | 155.5° |
| C7 | C8 | C9 | H13 | 119.9° | 123.0° |
| C7 | C8 | C9 | H14 | 119.9° | 121.7° |
| C7 | C8 | C9 | C10 | 73.1° | 169.5° |
| C8 | C7 | C6 | H9 | 53.8° | 108.9° |
| C8 | C7 | C6 | H10 | 67.3° | 6.6° |
| C8 | C7 | H11 | H12 | 118.8° | 115.6° |
| C7 | C8 | H13 | H14 | 120.3° | 115.6° |
| C7 | C8 | C9 | H15 | 47.1° | 47.8° |
| C7 | C8 | C9 | H16 | 166.7° | 69.6° |
| C8 | C9 | C10 | H15 | 120.2° | 121.7° |
| C8 | C9 | C10 | H16 | 120.2° | 120.9° |
| C9 | C8 | C7 | H11 | 79.5° | 154.5° |
| C9 | C8 | C7 | H12 | 39.7° | 40.3° |
| C9 | C8 | H13 | H14 | 120.2° | 116.3° |
| C8 | C9 | H15 | H16 | 119.3° | 118.1° |
| C9 | C10 | N3 | H6 | 1.4° | 0.3° |
| C10 | C9 | C8 | H13 | 167.0° | 67.5° |
| C10 | C9 | C8 | H14 | 46.8° | 47.8° |
| C10 | C9 | H15 | H16 | 119.3° | 118.1° |
| C11 | C12 | C13 | H19 | 120.0° | 121.4° |
| C11 | C12 | C13 | H20 | 120.0° | 121.6° |
| C11 | C12 | C13 | C14 | 92.7° | 91.2° |
| C11 | C12 | C13 | C17 | 85.5° | 88.3° |
| C12 | C11 | N3 | H6 | 123.6° | 81.8° |
| C12 | C11 | H17 | H18 | 114.7° | 118.9° |
| C11 | C12 | H19 | H20 | 120.0° | 117.2° |
| C12 | C13 | C14 | C17 | 178.6° | 179.6° |
| C12 | C13 | C14 | C15 | 176.9° | 179.7° |
| C12 | C13 | C14 | C18 | 1.6° | 0.8° |
| C12 | C13 | C17 | C16 | 175.9° | 179.6° |
| C12 | C13 | C17 | C21 | 2.5° | 0.1° |
| C12 | C13 | RH | CL1 | 139.7° | 10.1° |
| C13 | C12 | C11 | H17 | 62.8° | 58.1° |
| C13 | C12 | C11 | H18 | 54.0° | 60.1° |
| C13 | C12 | H19 | H20 | 120.0° | 118.6° |
| C12 | C13 | RH | CL2 | 119.9° | 6.9° |
| C12 | C13 | RH | CL3 | 119.9° | 37.7° |
| C13 | C14 | C15 | C18 | 178.5° | 179.5° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C13 | C14 | C15 | C19 | 178.5° | 179.2° |
| C14 | C13 | C17 | C16 | 2.6° | 0.0° |
| C14 | C13 | C17 | C21 | 179.0° | 179.5° |
| C14 | C13 | C12 | H19 | 147.3° | 30.2° |
| C14 | C13 | C12 | H20 | 27.3° | 147.2° |
| C13 | C14 | C18 | H21 | 88.8° | 140.5° |
| C13 | C14 | C18 | H22 | 151.3° | 20.9° |
| C13 | C14 | C18 | H23 | 31.2° | 99.4° |
| C17 | C13 | C14 | C15 | 1.6° | 0.1° |
| C17 | C13 | C14 | C18 | 179.8° | 179.6° |
| C13 | C17 | C16 | C15 | 2.6° | 0.1° |
| C13 | C17 | C16 | C21 | 178.4° | 179.5° |
| C13 | C17 | C16 | C20 | 179.8° | 179.7° |
| C17 | C13 | C12 | H19 | 34.5° | 150.3° |
| C17 | C13 | C12 | H20 | 154.5° | 33.3° |
| C13 | C17 | C21 | H30 | 88.7° | 154.4° |
| C13 | C17 | C21 | H31 | 31.3° | 34.9° |
| C13 | C17 | C21 | H32 | 151.3° | 85.3° |
| C14 | C15 | C16 | C19 | 178.5° | 179.4° |
| C14 | C15 | C16 | C17 | 1.5° | 0.2° |
| C14 | C15 | C16 | C20 | 179.1° | 179.8° |
| C15 | C14 | C18 | H21 | 89.5° | 40.1° |
| C15 | C14 | C18 | H22 | 30.4° | 159.7° |
| C15 | C14 | C18 | H23 | 150.5° | 80.0° |
| C14 | C15 | C19 | H24 | 91.1° | 150.5° |
| C14 | C15 | C19 | H25 | 148.9° | 31.0° |
| C14 | C15 | C19 | H26 | 28.9° | 89.2° |
| C18 | C14 | C15 | C16 | 178.6° | 179.7° |
| C18 | C14 | C15 | C19 | 0.0° | 0.3° |
| C18 | C14 | RH | CL1 | 94.5° | 64.2° |
| C14 | C18 | H21 | H22 | 120.0° | 120.7° |
| C14 | C18 | H21 | H23 | 120.0° | 120.3° |
| C14 | C18 | H22 | H23 | 120.0° | 120.4° |
| C18 | C14 | RH | CL2 | 147.3° | 1.5° |
| C18 | C14 | RH | CL3 | 147.3° | 14.2° |
| C15 | C16 | C17 | C20 | 177.6° | 179.6° |
| C15 | C16 | C17 | C21 | 179.0° | 179.6° |
| C16 | C15 | C19 | H24 | 87.2° | 30.2° |
| C16 | C15 | C19 | H25 | 32.8° | 149.7° |
| C16 | C15 | C19 | H26 | 152.8° | 90.1° |
| C15 | C16 | C20 | H27 | 90.9° | 156.5° |
| C15 | C16 | C20 | H28 | 149.1° | 37.1° |
| C15 | C16 | C20 | H29 | 29.1° | 83.2° |
| C19 | C15 | C16 | C17 | 179.9° | 179.2° |
| C19 | C15 | C16 | C20 | 2.4° | 0.4° |
| C19 | C15 | RH | CL1 | 43.1° | 129.9° |
| C15 | C19 | H24 | H25 | 120.0° | 120.6° |
| C15 | C19 | H24 | H26 | 120.0° | 120.4° |
| C15 | C19 | H25 | H26 | 120.0° | 120.4° |
| C19 | C15 | RH | CL2 | 173.9° | 6.9° |
| C19 | C15 | RH | CL3 | 173.9° | 61.4° |
| C17 | C16 | C20 | H27 | 92.0° | 24.0° |
| C17 | C16 | C20 | H28 | 28.0° | 143.4° |
| C17 | C16 | C20 | H29 | 148.0° | 96.3° |
| C16 | C17 | C21 | H30 | 89.4° | 26.2° |
| C16 | C17 | C21 | H31 | 150.6° | 145.7° |
| C16 | C17 | C21 | H32 | 30.6° | 94.1° |
| C20 | C16 | C17 | C21 | 1.4° | 0.8° |
| C20 | C16 | RH | CL1 | 15.1° | 100.0° |
| C16 | C20 | H27 | H28 | 120.0° | 120.5° |
| C16 | C20 | H27 | H29 | 120.0° | 120.5° |
| C16 | C20 | H28 | H29 | 120.0° | 120.4° |
| C20 | C16 | RH | CL2 | 133.7° | 4.5° |
| C20 | C16 | RH | CL3 | 133.7° | 128.2° |
| C21 | C17 | RH | CL1 | 65.0° | 45.6° |
| C17 | C21 | H30 | H31 | 120.0° | 120.6° |
| C17 | C21 | H30 | H32 | 120.0° | 120.4° |
| C17 | C21 | H31 | H32 | 120.0° | 120.4° |
| C21 | C17 | RH | CL2 | 114.1° | 3.4° |
| C21 | C17 | RH | CL3 | 114.1° | 85.4° |
| CL1 | RH | CL2 | CL3 | 90.0° | 64.5° |
| H1 | N1 | C2 | H2 | 54.3° | 64.0° |
| H2 | C2 | C3 | H4 | 84.8° | 26.5° |
| H2 | C2 | C3 | H5 | 36.1° | 146.7° |
| H2 | C2 | C4 | H7 | 9.0° | 2.0° |
| H3 | N2 | C4 | H7 | 69.8° | 60.5° |
| H6 | N3 | C11 | H17 | 2.0° | 38.5° |
| H6 | N3 | C11 | H18 | 114.7° | 156.6° |
| H7 | C4 | C5 | H8 | 46.1° | 155.3° |
| H8 | C5 | C6 | H9 | 145.5° | 167.2° |
| H8 | C5 | C6 | H10 | 93.4° | 77.6° |
| H9 | C6 | C7 | H11 | 174.2° | 128.8° |
| H9 | C6 | C7 | H12 | 66.6° | 13.8° |
| H10 | C6 | C7 | H11 | 53.1° | 115.8° |
| H10 | C6 | C7 | H12 | 172.3° | 129.3° |
| H11 | C7 | C8 | H13 | 160.6° | 82.5° |
| H11 | C7 | C8 | H14 | 40.4° | 32.4° |
| H12 | C7 | C8 | H13 | 80.2° | 163.3° |
| H12 | C7 | C8 | H14 | 159.6° | 81.8° |
| H13 | C8 | C9 | H15 | 72.7° | 170.8° |
| H13 | C8 | C9 | H16 | 46.8° | 53.4° |
| H14 | C8 | C9 | H15 | 167.1° | 73.9° |
| H14 | C8 | C9 | H16 | 73.4° | 168.7° |
| H17 | C11 | C12 | H19 | 177.2° | 180.0° |
| H17 | C11 | C12 | H20 | 57.2° | 64.0° |
| H18 | C11 | C12 | H19 | 66.0° | 61.8° |
| H18 | C11 | C12 | H20 | 174.0° | 177.8° |
| H21 | C18 | H22 | H23 | 120.0° | 119.0° |
| H24 | C19 | H25 | H26 | 120.0° | 119.0° |
| H27 | C20 | H28 | H29 | 120.0° | 119.0° |
| H30 | C21 | H31 | H32 | 120.0° | 119.0° |
