TD2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O61 | C61 | sing | 1.43Å | 1.38Å | |
| C61 | C51 | sing | 1.53Å | 1.48Å | |
| C51 | O51 | sing | 1.43Å | 1.44Å | |
| C51 | C41 | sing | 1.53Å | 1.49Å | |
| O51 | C11 | sing | 1.43Å | 1.47Å | |
| O6 | C6 | sing | 1.43Å | 1.35Å | |
| C5 | C6 | sing | 1.53Å | 1.46Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C41 | O41 | sing | 1.43Å | 1.43Å | |
| C41 | C31 | sing | 1.53Å | 1.47Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.44Å | |
| C4 | O4 | sing | 1.43Å | 1.38Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | S1 | sing | 1.81Å | 1.75Å | |
| C3 | C2 | sing | 1.53Å | 1.48Å | |
| C3 | N71 | sing | 1.47Å | 1.45Å | |
| N8 | N71 | sing | 1.29Å | 1.29Å | Aromatic |
| N8 | N9 | doub | 1.29Å | 1.26Å | Aromatic |
| C11 | S1 | sing | 1.81Å | 1.75Å | |
| C11 | C21 | sing | 1.53Å | 1.48Å | |
| O21 | C2 | sing | 1.43Å | 1.39Å | |
| C31 | C21 | sing | 1.53Å | 1.49Å | |
| C31 | N7 | sing | 1.46Å | 1.47Å | |
| N71 | C71 | sing | 1.35Å | 1.31Å | Aromatic |
| N9 | C10 | sing | 1.34Å | 1.32Å | Aromatic |
| C21 | O2 | sing | 1.43Å | 1.42Å | |
| N11 | N7 | sing | 1.29Å | 1.24Å | Aromatic |
| N11 | N10 | doub | 1.29Å | 1.27Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.36Å | Aromatic |
| C71 | C10 | doub | 1.36Å | 1.44Å | Aromatic |
| N10 | C9 | sing | 1.35Å | 1.32Å | Aromatic |
| C10 | C22 | sing | 1.48Å | 1.53Å | |
| C8 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.48Å | 1.50Å | |
| C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.33Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.36Å | Aromatic |
| C26 | F28 | sing | 1.35Å | 1.33Å | |
| C14 | F18 | sing | 1.35Å | 1.31Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C51 | H10 | sing | 1.09Å | 1.10Å | |
| C61 | H11 | sing | 1.09Å | 1.10Å | |
| C61 | H12 | sing | 1.09Å | 1.10Å | |
| O6 | H13 | sing | 0.97Å | 0.95Å | |
| O61 | H14 | sing | 0.97Å | 0.95Å | |
| C41 | H15 | sing | 1.09Å | 1.10Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| O41 | H17 | sing | 0.97Å | 0.95Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å | |
| C71 | H23 | sing | 1.08Å | 1.08Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H25 | sing | 1.08Å | 1.08Å | |
| C17 | H26 | sing | 1.08Å | 1.08Å | |
| C23 | H27 | sing | 1.08Å | 1.08Å | |
| C24 | H28 | sing | 1.08Å | 1.08Å | |
| C25 | H29 | sing | 1.08Å | 1.08Å | |
| C27 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O61 | C61 | C51 | 107.7° | 109.5° |
| O61 | C61 | H11 | 109.9° | 109.5° |
| O61 | C61 | H12 | 109.9° | 109.5° |
| C61 | O61 | H14 | 109.5° | 114.0° |
| C61 | C51 | O51 | 106.2° | 109.5° |
| C61 | C51 | C41 | 112.1° | 109.5° |
| C61 | C51 | H10 | 108.3° | 109.5° |
| C51 | C61 | H11 | 109.9° | 109.5° |
| C51 | C61 | H12 | 109.9° | 109.4° |
| O51 | C51 | C41 | 113.0° | 109.4° |
| C51 | O51 | C11 | 113.8° | 114.1° |
| O51 | C51 | H10 | 108.9° | 109.5° |
| C51 | C41 | O41 | 110.3° | 109.5° |
| C51 | C41 | C31 | 110.6° | 109.1° |
| C41 | C51 | H10 | 108.2° | 109.5° |
| C51 | C41 | H15 | 109.4° | 109.5° |
| O51 | C11 | S1 | 105.1° | 109.4° |
| O51 | C11 | C21 | 113.0° | 109.4° |
| O51 | C11 | H9 | 109.0° | 109.5° |
| O6 | C6 | C5 | 113.4° | 109.5° |
| O6 | C6 | H6 | 108.5° | 109.5° |
| O6 | C6 | H7 | 108.5° | 109.5° |
| C6 | O6 | H13 | 109.5° | 114.0° |
| C6 | C5 | O5 | 110.0° | 109.5° |
| C6 | C5 | C4 | 108.4° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C5 | C6 | H6 | 108.5° | 109.5° |
| C5 | C6 | H7 | 108.5° | 109.5° |
| O5 | C5 | C4 | 112.4° | 109.4° |
| C5 | O5 | C1 | 115.3° | 114.1° |
| O5 | C5 | H5 | 108.9° | 109.5° |
| C5 | C4 | C3 | 111.3° | 109.1° |
| C5 | C4 | O4 | 110.6° | 109.5° |
| C5 | C4 | H4 | 108.8° | 109.6° |
| C4 | C5 | H5 | 108.3° | 109.5° |
| O41 | C41 | C31 | 106.3° | 109.5° |
| O41 | C41 | H15 | 110.4° | 109.5° |
| C41 | O41 | H17 | 109.5° | 114.0° |
| C41 | C31 | C21 | 119.5° | 109.1° |
| C41 | C31 | N7 | 114.3° | 109.6° |
| C31 | C41 | H15 | 109.8° | 109.6° |
| C41 | C31 | H18 | 100.3° | 109.5° |
| O5 | C1 | C2 | 110.5° | 109.4° |
| O5 | C1 | S1 | 109.9° | 109.5° |
| O5 | C1 | H1 | 108.8° | 109.5° |
| C3 | C4 | O4 | 106.0° | 109.5° |
| C4 | C3 | C2 | 115.8° | 109.1° |
| C4 | C3 | N71 | 109.4° | 109.6° |
| C4 | C3 | H3 | 106.6° | 109.6° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| O4 | C4 | H4 | 110.5° | 109.6° |
| C4 | O4 | H16 | 109.5° | 114.0° |
| C2 | C1 | S1 | 113.9° | 109.5° |
| C1 | C2 | C3 | 113.1° | 109.2° |
| C1 | C2 | O21 | 111.1° | 109.5° |
| C2 | C1 | H1 | 108.0° | 109.5° |
| C1 | C2 | H2 | 106.7° | 109.5° |
| C1 | S1 | C11 | 107.8° | 103.0° |
| S1 | C1 | H1 | 105.4° | 109.5° |
| C2 | C3 | N71 | 111.8° | 109.5° |
| C3 | C2 | O21 | 110.3° | 109.6° |
| C3 | C2 | H2 | 107.1° | 109.5° |
| C2 | C3 | H3 | 106.2° | 109.5° |
| C3 | N71 | N8 | 120.8° | 125.8° |
| C3 | N71 | C71 | 130.7° | 125.7° |
| N71 | C3 | H3 | 106.6° | 109.5° |
| N71 | N8 | N9 | 111.5° | 110.5° |
| N8 | N71 | C71 | 108.5° | 108.5° |
| N8 | N9 | C10 | 110.5° | 108.8° |
| S1 | C11 | C21 | 114.8° | 109.5° |
| S1 | C11 | H9 | 105.9° | 109.5° |
| C11 | C21 | C31 | 113.3° | 109.2° |
| C11 | C21 | O2 | 103.6° | 109.5° |
| C21 | C11 | H9 | 108.8° | 109.5° |
| C11 | C21 | H19 | 110.6° | 109.5° |
| O21 | C2 | H2 | 108.2° | 109.5° |
| C2 | O21 | H21 | 109.5° | 114.1° |
| C21 | C31 | N7 | 116.8° | 109.6° |
| C31 | C21 | O2 | 106.8° | 109.5° |
| C21 | C31 | H18 | 100.2° | 109.6° |
| C31 | C21 | H19 | 110.6° | 109.5° |
| C31 | N7 | N11 | 122.3° | 125.8° |
| C31 | N7 | C8 | 128.7° | 125.7° |
| N7 | C31 | H18 | 100.3° | 109.6° |
| N71 | C71 | C10 | 105.6° | 106.0° |
| N71 | C71 | H23 | 127.2° | 127.0° |
| N9 | C10 | C71 | 103.9° | 106.2° |
| N9 | C10 | C22 | 123.0° | 126.9° |
| O2 | C21 | H19 | 111.6° | 109.5° |
| C21 | O2 | H20 | 109.5° | 114.0° |
| N7 | N11 | N10 | 111.9° | 110.6° |
| N11 | N7 | C8 | 109.0° | 108.5° |
| N11 | N10 | C9 | 109.5° | 108.7° |
| N7 | C8 | C9 | 104.4° | 106.0° |
| N7 | C8 | H22 | 127.8° | 127.0° |
| C71 | C10 | C22 | 133.1° | 126.9° |
| C10 | C71 | H23 | 127.2° | 127.0° |
| N10 | C9 | C8 | 105.3° | 106.2° |
| N10 | C9 | C12 | 124.3° | 126.9° |
| C10 | C22 | C23 | 117.4° | 120.1° |
| C10 | C22 | C27 | 124.1° | 120.1° |
| C8 | C9 | C12 | 130.4° | 126.9° |
| C9 | C8 | H22 | 127.8° | 127.0° |
| C9 | C12 | C13 | 119.9° | 120.1° |
| C9 | C12 | C17 | 119.9° | 120.1° |
| C22 | C23 | C24 | 121.7° | 120.0° |
| C23 | C22 | C27 | 118.5° | 119.8° |
| C22 | C23 | H27 | 119.1° | 120.1° |
| C23 | C24 | C25 | 119.0° | 120.1° |
| C24 | C23 | H27 | 119.2° | 120.0° |
| C23 | C24 | H28 | 120.5° | 120.0° |
| C22 | C27 | C26 | 119.7° | 119.9° |
| C22 | C27 | H30 | 120.1° | 120.0° |
| C24 | C25 | C26 | 119.7° | 120.2° |
| C25 | C24 | H28 | 120.5° | 119.9° |
| C24 | C25 | H29 | 120.2° | 119.8° |
| C13 | C12 | C17 | 120.2° | 119.8° |
| C12 | C13 | C14 | 120.6° | 119.9° |
| C12 | C13 | H8 | 119.7° | 120.1° |
| C12 | C17 | C16 | 119.2° | 119.9° |
| C12 | C17 | H26 | 120.4° | 120.0° |
| C27 | C26 | C25 | 121.4° | 120.1° |
| C27 | C26 | F28 | 119.6° | 120.0° |
| C26 | C27 | H30 | 120.1° | 120.1° |
| C13 | C14 | F18 | 123.8° | 120.0° |
| C13 | C14 | C15 | 119.2° | 120.1° |
| C14 | C13 | H8 | 119.7° | 120.0° |
| C17 | C16 | C15 | 121.8° | 120.2° |
| C17 | C16 | H25 | 119.1° | 119.9° |
| C16 | C17 | H26 | 120.4° | 120.1° |
| C25 | C26 | F28 | 119.0° | 119.9° |
| C26 | C25 | H29 | 120.2° | 120.0° |
| F18 | C14 | C15 | 117.0° | 119.9° |
| C14 | C15 | C16 | 119.1° | 120.2° |
| C14 | C15 | H24 | 120.4° | 119.9° |
| C16 | C15 | H24 | 120.5° | 119.9° |
| C15 | C16 | H25 | 119.1° | 120.0° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H11 | C61 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O61 | C61 | C51 | H11 | 119.7° | 120.0° |
| O61 | C61 | C51 | H12 | 119.7° | 120.0° |
| O61 | C61 | C51 | O51 | 89.0° | 65.0° |
| O61 | C61 | C51 | C41 | 147.1° | 175.0° |
| O61 | C61 | C51 | H10 | 27.9° | 55.0° |
| O61 | C61 | H11 | H12 | 120.9° | 120.0° |
| C61 | C51 | O51 | C41 | 123.3° | 120.0° |
| C61 | C51 | O51 | H10 | 116.5° | 120.0° |
| C61 | C51 | C41 | H10 | 119.4° | 120.0° |
| C61 | C51 | O51 | C11 | 179.0° | 178.9° |
| C61 | C51 | C41 | O41 | 52.3° | 57.7° |
| C61 | C51 | C41 | C31 | 169.6° | 177.6° |
| C51 | C61 | H11 | H12 | 120.8° | 120.0° |
| C51 | C61 | O61 | H14 | 180.0° | 180.0° |
| C61 | C51 | C41 | H15 | 69.4° | 62.4° |
| O51 | C51 | C41 | H10 | 120.6° | 120.0° |
| O51 | C51 | C41 | O41 | 67.7° | 62.3° |
| O51 | C51 | C41 | C31 | 49.6° | 57.6° |
| C51 | O51 | C11 | S1 | 178.3° | 178.9° |
| C51 | O51 | C11 | C21 | 52.5° | 61.1° |
| C51 | O51 | C11 | H9 | 68.6° | 58.9° |
| O51 | C51 | C61 | H11 | 30.8° | 175.0° |
| O51 | C51 | C61 | H12 | 151.3° | 55.0° |
| O51 | C51 | C41 | H15 | 170.6° | 177.6° |
| C41 | C51 | O51 | C11 | 57.7° | 61.1° |
| C51 | C41 | O41 | C31 | 119.9° | 119.6° |
| C51 | C41 | O41 | H15 | 121.1° | 120.2° |
| C51 | C41 | C31 | H15 | 120.8° | 120.0° |
| C51 | C41 | C31 | C21 | 40.5° | 56.9° |
| C51 | C41 | C31 | N7 | 173.9° | 176.9° |
| C41 | C51 | C61 | H11 | 93.1° | 55.0° |
| C41 | C51 | C61 | H12 | 27.4° | 65.0° |
| C51 | C41 | O41 | H17 | 180.0° | 60.0° |
| C51 | C41 | C31 | H18 | 67.6° | 63.0° |
| O51 | C11 | S1 | C1 | 98.7° | 65.1° |
| O51 | C11 | S1 | C21 | 124.7° | 120.0° |
| O51 | C11 | S1 | H9 | 115.3° | 120.0° |
| O51 | C11 | C21 | H9 | 121.2° | 120.0° |
| O51 | C11 | C21 | C31 | 40.4° | 57.6° |
| O51 | C11 | C21 | O2 | 155.7° | 177.5° |
| C11 | O51 | C51 | H10 | 62.5° | 58.8° |
| O51 | C11 | C21 | H19 | 84.5° | 62.3° |
| O6 | C6 | C5 | H6 | 120.6° | 120.0° |
| O6 | C6 | C5 | H7 | 120.6° | 120.1° |
| O6 | C6 | C5 | O5 | 46.1° | 65.0° |
| O6 | C6 | C5 | C4 | 169.3° | 175.0° |
| O6 | C6 | C5 | H5 | 73.1° | 55.0° |
| O6 | C6 | H6 | H7 | 118.2° | 120.0° |
| C6 | C5 | O5 | C4 | 120.9° | 120.0° |
| C6 | C5 | O5 | H5 | 119.2° | 120.0° |
| C6 | C5 | C4 | H5 | 117.9° | 120.0° |
| C6 | C5 | O5 | C1 | 175.3° | 178.8° |
| C6 | C5 | C4 | C3 | 171.9° | 177.6° |
| C6 | C5 | C4 | O4 | 54.3° | 57.7° |
| C6 | C5 | C4 | H4 | 67.2° | 62.5° |
| C5 | C6 | H6 | H7 | 118.2° | 120.0° |
| C5 | C6 | O6 | H13 | 180.0° | 180.0° |
| O5 | C5 | C4 | H5 | 120.3° | 120.0° |
| O5 | C5 | C4 | C3 | 50.1° | 57.6° |
| O5 | C5 | C4 | O4 | 67.5° | 62.3° |
| C5 | O5 | C1 | C2 | 52.0° | 61.2° |
| C5 | O5 | C1 | S1 | 178.6° | 178.8° |
| C5 | O5 | C1 | H1 | 66.4° | 58.8° |
| O5 | C5 | C4 | H4 | 171.0° | 177.5° |
| O5 | C5 | C6 | H6 | 74.5° | 175.0° |
| O5 | C5 | C6 | H7 | 166.7° | 55.0° |
| C4 | C5 | O5 | C1 | 54.4° | 61.2° |
| C5 | C4 | C3 | O4 | 120.4° | 119.8° |
| C5 | C4 | C3 | H4 | 120.4° | 120.0° |
| C5 | C4 | O4 | H4 | 120.6° | 120.3° |
| C5 | C4 | C3 | C2 | 48.1° | 56.9° |
| C5 | C4 | C3 | N71 | 175.5° | 176.8° |
| C5 | C4 | C3 | H3 | 69.7° | 63.0° |
| C4 | C5 | C6 | H6 | 48.7° | 55.0° |
| C4 | C5 | C6 | H7 | 70.1° | 64.9° |
| C5 | C4 | O4 | H16 | 180.0° | 60.4° |
| O41 | C41 | C31 | H15 | 119.4° | 120.1° |
| O41 | C41 | C31 | C21 | 79.3° | 62.9° |
| O41 | C41 | C31 | N7 | 66.3° | 57.0° |
| O41 | C41 | C51 | H10 | 171.6° | 177.7° |
| O41 | C41 | C31 | H18 | 172.7° | 177.2° |
| C41 | C31 | C21 | C11 | 36.9° | 57.0° |
| C41 | C31 | C21 | N7 | 144.8° | 119.9° |
| C41 | C31 | C21 | H18 | 108.1° | 119.9° |
| C41 | C31 | N7 | H18 | 106.4° | 120.2° |
| C41 | C31 | C21 | O2 | 150.3° | 176.9° |
| C41 | C31 | N7 | N11 | 85.9° | 94.6° |
| C41 | C31 | N7 | C8 | 96.3° | 85.0° |
| C31 | C41 | C51 | H10 | 71.1° | 62.4° |
| C31 | C41 | O41 | H17 | 60.1° | 179.6° |
| C41 | C31 | C21 | H19 | 88.0° | 63.0° |
| O5 | C1 | C2 | S1 | 124.3° | 120.0° |
| O5 | C1 | C2 | H1 | 118.9° | 120.0° |
| O5 | C1 | S1 | H1 | 117.2° | 120.0° |
| O5 | C1 | C2 | C3 | 47.1° | 57.6° |
| O5 | C1 | S1 | C11 | 47.3° | 65.1° |
| O5 | C1 | C2 | O21 | 171.8° | 177.6° |
| O5 | C1 | C2 | H2 | 70.4° | 62.3° |
| C1 | O5 | C5 | H5 | 65.5° | 58.8° |
| C3 | C4 | O4 | H4 | 118.6° | 120.1° |
| C4 | C3 | C2 | C1 | 47.6° | 57.0° |
| C4 | C3 | C2 | N71 | 126.1° | 119.9° |
| C4 | C3 | C2 | H3 | 118.1° | 120.0° |
| C4 | C3 | N71 | H3 | 114.9° | 120.3° |
| C4 | C3 | N71 | N8 | 101.3° | 95.4° |
| C4 | C3 | C2 | O21 | 172.7° | 176.9° |
| C4 | C3 | N71 | C71 | 81.1° | 84.6° |
| C4 | C3 | C2 | H2 | 69.7° | 63.0° |
| C3 | C4 | C5 | H5 | 70.1° | 62.4° |
| C3 | C4 | O4 | H16 | 59.2° | 180.0° |
| O4 | C4 | C3 | C2 | 72.2° | 62.9° |
| O4 | C4 | C3 | N71 | 55.1° | 57.0° |
| O4 | C4 | C3 | H3 | 169.9° | 177.2° |
| O4 | C4 | C5 | H5 | 172.2° | 177.7° |
| C2 | C1 | S1 | H1 | 118.2° | 120.0° |
| C1 | C2 | C3 | O21 | 125.1° | 119.9° |
| C1 | C2 | C3 | H2 | 117.3° | 119.9° |
| C1 | C2 | C3 | N71 | 173.7° | 176.9° |
| C2 | C1 | S1 | C11 | 171.9° | 175.0° |
| C1 | C2 | O21 | H2 | 116.9° | 120.1° |
| C1 | C2 | C3 | H3 | 70.5° | 63.0° |
| C1 | C2 | O21 | H21 | 180.0° | 60.1° |
| S1 | C1 | C2 | C3 | 171.4° | 177.6° |
| C1 | S1 | C11 | C21 | 136.5° | 175.0° |
| S1 | C1 | C2 | O21 | 63.9° | 62.4° |
| S1 | C1 | C2 | H2 | 53.9° | 57.7° |
| C1 | S1 | C11 | H9 | 16.6° | 54.9° |
| C2 | C3 | N71 | H3 | 115.6° | 120.1° |
| C2 | C3 | N71 | N8 | 129.1° | 145.0° |
| C3 | C2 | O21 | H2 | 116.8° | 120.2° |
| C2 | C3 | N71 | C71 | 48.4° | 35.0° |
| C3 | C2 | C1 | H1 | 71.8° | 62.4° |
| C2 | C3 | C4 | H4 | 168.5° | 176.9° |
| C3 | C2 | O21 | H21 | 53.7° | 179.8° |
| C3 | N71 | N8 | C71 | 178.0° | 180.0° |
| C3 | N71 | N8 | N9 | 179.5° | 180.0° |
| N71 | C3 | C2 | O21 | 61.2° | 63.2° |
| C3 | N71 | C71 | C10 | 178.9° | 180.0° |
| N71 | C3 | C2 | H2 | 56.4° | 56.9° |
| N71 | C3 | C4 | H4 | 64.1° | 63.2° |
| C3 | N71 | C71 | H23 | 1.1° | 0.0° |
| N71 | N8 | N9 | C10 | 1.2° | 0.0° |
| N8 | N71 | C71 | C10 | 1.1° | 0.0° |
| N8 | N71 | C3 | H3 | 13.6° | 24.8° |
| N8 | N71 | C71 | H23 | 178.9° | 180.0° |
| N9 | N8 | N71 | C71 | 1.5° | 0.0° |
| N8 | N9 | C10 | C71 | 0.4° | 0.0° |
| N8 | N9 | C10 | C22 | 179.1° | 180.0° |
| S1 | C11 | C21 | H9 | 118.3° | 120.1° |
| S1 | C11 | C21 | C31 | 160.9° | 177.6° |
| S1 | C11 | C21 | O2 | 83.8° | 62.5° |
| C11 | S1 | C1 | H1 | 69.8° | 55.0° |
| S1 | C11 | C21 | H19 | 36.0° | 57.6° |
| C11 | C21 | C31 | O2 | 113.5° | 119.9° |
| C11 | C21 | C31 | H19 | 124.9° | 119.9° |
| C11 | C21 | C31 | N7 | 178.3° | 176.9° |
| C11 | C21 | O2 | H19 | 119.1° | 120.1° |
| C11 | C21 | C31 | H18 | 71.2° | 62.9° |
| C11 | C21 | O2 | H20 | 180.0° | 60.0° |
| O21 | C2 | C1 | H1 | 52.9° | 57.6° |
| O21 | C2 | C3 | H3 | 54.6° | 56.9° |
| C21 | C31 | N7 | H18 | 107.0° | 120.2° |
| C31 | C21 | O2 | H19 | 121.0° | 120.2° |
| C21 | C31 | N7 | N11 | 127.5° | 145.8° |
| C21 | C31 | N7 | C8 | 50.3° | 34.6° |
| C31 | C21 | C11 | H9 | 80.8° | 62.4° |
| C21 | C31 | C41 | H15 | 161.3° | 176.9° |
| C31 | C21 | O2 | H20 | 60.1° | 179.7° |
| N7 | C31 | C21 | O2 | 64.9° | 63.2° |
| C31 | N7 | N11 | C8 | 178.1° | 179.7° |
| C31 | N7 | N11 | N10 | 178.3° | 179.9° |
| C31 | N7 | C8 | C9 | 178.6° | 180.0° |
| N7 | C31 | C41 | H15 | 53.1° | 63.2° |
| N7 | C31 | C21 | H19 | 56.8° | 56.9° |
| C31 | N7 | C8 | H22 | 1.3° | 0.1° |
| N71 | C71 | C10 | N9 | 0.5° | 0.0° |
| N71 | C71 | C10 | H23 | 180.0° | 180.0° |
| N71 | C71 | C10 | C22 | 179.9° | 180.0° |
| C71 | N71 | C3 | H3 | 164.0° | 155.2° |
| N9 | C10 | C71 | C22 | 179.4° | 180.0° |
| N9 | C10 | C22 | C23 | 16.5° | 179.7° |
| N9 | C10 | C22 | C27 | 165.2° | 0.0° |
| N9 | C10 | C71 | H23 | 179.6° | 180.0° |
| O2 | C21 | C11 | H9 | 34.6° | 57.5° |
| O2 | C21 | C31 | H18 | 42.2° | 57.0° |
| N7 | N11 | N10 | C9 | 0.4° | 0.4° |
| N11 | N7 | C8 | C9 | 0.7° | 0.2° |
| N11 | N7 | C31 | H18 | 20.4° | 25.5° |
| N11 | N7 | C8 | H22 | 179.3° | 179.8° |
| N10 | N11 | N7 | C8 | 0.2° | 0.4° |
| N11 | N10 | C9 | C8 | 0.8° | 0.2° |
| N11 | N10 | C9 | C12 | 178.3° | 179.8° |
| N7 | C8 | C9 | N10 | 0.9° | 0.0° |
| N7 | C8 | C9 | H22 | 180.0° | 180.0° |
| N7 | C8 | C9 | C12 | 178.1° | 180.0° |
| C8 | N7 | C31 | H18 | 157.3° | 154.8° |
| C71 | C10 | C22 | C23 | 162.8° | 0.3° |
| C71 | C10 | C22 | C27 | 15.4° | 180.0° |
| N10 | C9 | C8 | C12 | 177.3° | 180.0° |
| N10 | C9 | C12 | C13 | 28.5° | 0.0° |
| N10 | C9 | C12 | C17 | 154.1° | 179.7° |
| N10 | C9 | C8 | H22 | 179.1° | 180.0° |
| C10 | C22 | C23 | C27 | 178.3° | 179.7° |
| C10 | C22 | C23 | C24 | 179.8° | 180.0° |
| C10 | C22 | C27 | C26 | 179.6° | 179.8° |
| C22 | C10 | C71 | H23 | 0.1° | 0.0° |
| C10 | C22 | C23 | H27 | 0.2° | 0.1° |
| C10 | C22 | C27 | H30 | 0.3° | 0.1° |
| C8 | C9 | C12 | C13 | 148.3° | 180.0° |
| C8 | C9 | C12 | C17 | 29.1° | 0.3° |
| C9 | C12 | C13 | C17 | 177.3° | 179.7° |
| C9 | C12 | C13 | C14 | 179.1° | 179.7° |
| C9 | C12 | C17 | C16 | 178.7° | 179.7° |
| C9 | C12 | C13 | H8 | 0.8° | 0.2° |
| C12 | C9 | C8 | H22 | 1.8° | 0.0° |
| C9 | C12 | C17 | H26 | 1.3° | 0.2° |
| C22 | C23 | C24 | H27 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.7° | 0.0° |
| C23 | C22 | C27 | C26 | 2.1° | 0.5° |
| C22 | C23 | C24 | H28 | 179.3° | 180.0° |
| C23 | C22 | C27 | H30 | 177.9° | 179.8° |
| C24 | C23 | C22 | C27 | 1.8° | 0.3° |
| C23 | C24 | C25 | H28 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H29 | 179.9° | 180.0° |
| C22 | C27 | C26 | H30 | 180.0° | 179.7° |
| C22 | C27 | C26 | C25 | 1.4° | 0.5° |
| C22 | C27 | C26 | F28 | 177.5° | 179.7° |
| C27 | C22 | C23 | H27 | 178.2° | 179.8° |
| C24 | C25 | C26 | C27 | 0.2° | 0.3° |
| C24 | C25 | C26 | H29 | 180.0° | 179.9° |
| C24 | C25 | C26 | F28 | 178.7° | 179.9° |
| C25 | C24 | C23 | H27 | 179.3° | 180.0° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C13 | C12 | C17 | C16 | 1.4° | 0.0° |
| C12 | C13 | C14 | F18 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 1.5° | 0.0° |
| C13 | C12 | C17 | H26 | 178.6° | 180.0° |
| C17 | C12 | C13 | C14 | 1.8° | 0.0° |
| C12 | C17 | C16 | H26 | 180.0° | 179.9° |
| C12 | C17 | C16 | C15 | 0.7° | 0.0° |
| C17 | C12 | C13 | H8 | 178.2° | 179.9° |
| C12 | C17 | C16 | H25 | 179.2° | 180.0° |
| C27 | C26 | C25 | F28 | 179.0° | 179.8° |
| C27 | C26 | C25 | H29 | 179.8° | 179.8° |
| C13 | C14 | F18 | C15 | 178.5° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C13 | C14 | C15 | H24 | 179.1° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C17 | C16 | C15 | H25 | 180.0° | 179.9° |
| C17 | C16 | C15 | H24 | 179.5° | 179.9° |
| C26 | C25 | C24 | H28 | 179.9° | 180.0° |
| C25 | C26 | C27 | H30 | 178.6° | 179.8° |
| F28 | C26 | C25 | H29 | 1.3° | 0.0° |
| F28 | C26 | C27 | H30 | 2.4° | 0.0° |
| F18 | C14 | C15 | C16 | 179.4° | 180.0° |
| F18 | C14 | C13 | H8 | 0.0° | 0.0° |
| F18 | C14 | C15 | H24 | 0.6° | 0.1° |
| C14 | C15 | C16 | H24 | 180.0° | 180.0° |
| C15 | C14 | C13 | H8 | 178.5° | 179.9° |
| C14 | C15 | C16 | H25 | 179.5° | 180.0° |
| C15 | C16 | C17 | H26 | 179.3° | 180.0° |
| H1 | C1 | C2 | H2 | 170.7° | 177.7° |
| H2 | C2 | C3 | H3 | 172.2° | 177.1° |
| H2 | C2 | O21 | H21 | 63.1° | 60.0° |
| H3 | C3 | C4 | H4 | 50.7° | 57.0° |
| H4 | C4 | C5 | H5 | 50.7° | 57.5° |
| H4 | C4 | O4 | H16 | 59.4° | 59.9° |
| H5 | C5 | C6 | H6 | 166.3° | 65.0° |
| H5 | C5 | C6 | H7 | 47.4° | 175.1° |
| H6 | C6 | O6 | H13 | 59.4° | 60.0° |
| H7 | C6 | O6 | H13 | 59.5° | 59.9° |
| H9 | C11 | C21 | H19 | 154.3° | 177.7° |
| H10 | C51 | C61 | H11 | 147.6° | 64.9° |
| H10 | C51 | C61 | H12 | 91.9° | 175.0° |
| H10 | C51 | C41 | H15 | 50.0° | 57.6° |
| H11 | C61 | O61 | H14 | 60.3° | 60.0° |
| H12 | C61 | O61 | H14 | 60.3° | 60.0° |
| H15 | C41 | O41 | H17 | 58.9° | 60.2° |
| H15 | C41 | C31 | H18 | 53.3° | 57.0° |
| H18 | C31 | C21 | H19 | 163.9° | 177.2° |
| H19 | C21 | O2 | H20 | 60.9° | 60.1° |
| H24 | C15 | C16 | H25 | 0.5° | 0.0° |
| H25 | C16 | C17 | H26 | 0.8° | 0.1° |
| H27 | C23 | C24 | H28 | 0.7° | 0.0° |
| H28 | C24 | C25 | H29 | 0.1° | 0.1° |
