A1CMI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C45 | C44 | sing | 1.39Å | 1.40Å | Aromatic |
| C45 | C46 | doub | 1.36Å | 1.39Å | Aromatic |
| C44 | C43 | doub | 1.36Å | 1.36Å | Aromatic |
| C46 | C41 | sing | 1.41Å | 1.40Å | Aromatic |
| C43 | C42 | sing | 1.40Å | 1.44Å | Aromatic |
| C41 | C42 | doub | 1.42Å | 1.43Å | Aromatic |
| C41 | C40 | sing | 1.40Å | 1.45Å | Aromatic |
| C42 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C40 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | O13 | sing | 1.36Å | 1.33Å | |
| C14 | C15 | doub | 1.36Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.74Å | |
| O13 | C12 | sing | 1.43Å | 1.42Å | |
| S17 | C18 | sing | 1.81Å | 1.92Å | |
| C12 | C11 | sing | 1.53Å | 1.47Å | |
| C30 | C29 | doub | 1.38Å | 1.36Å | Aromatic |
| C30 | C8 | sing | 1.39Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | N9 | sing | 1.46Å | 1.47Å | |
| C29 | C28 | sing | 1.39Å | 1.43Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C8 | N9 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.44Å | Aromatic |
| N9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | CL31 | sing | 1.74Å | 1.73Å | |
| C28 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.37Å | Aromatic |
| C19 | N38 | sing | 1.35Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C27 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C27 | C26 | sing | 1.48Å | 1.48Å | |
| C4 | C2 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
| O1 | C2 | doub | 1.22Å | 1.35Å | |
| N38 | C39 | sing | 1.46Å | 1.47Å | |
| N38 | N37 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | O3 | sing | 1.35Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C33 | C32 | sing | 1.51Å | 1.52Å | |
| C21 | N37 | doub | 1.31Å | 1.30Å | Aromatic |
| C21 | C22 | sing | 1.52Å | 1.51Å | |
| C26 | C32 | doub | 1.36Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.40Å | Aromatic |
| C32 | N34 | sing | 1.35Å | 1.34Å | Aromatic |
| C22 | S23 | sing | 1.81Å | 1.86Å | |
| C24 | C25 | sing | 1.51Å | 1.49Å | |
| C24 | S23 | sing | 1.81Å | 1.86Å | |
| C25 | N35 | doub | 1.31Å | 1.31Å | Aromatic |
| N34 | N35 | sing | 1.40Å | 1.36Å | Aromatic |
| N34 | C36 | sing | 1.47Å | 1.48Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.08Å | 1.08Å | |
| C33 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| C33 | H16 | sing | 1.09Å | 1.10Å | |
| C36 | H17 | sing | 1.09Å | 1.10Å | |
| C36 | H18 | sing | 1.09Å | 1.10Å | |
| C36 | H19 | sing | 1.09Å | 1.10Å | |
| C39 | H20 | sing | 1.09Å | 1.10Å | |
| C39 | H21 | sing | 1.09Å | 1.10Å | |
| C39 | H22 | sing | 1.09Å | 1.10Å | |
| C40 | H23 | sing | 1.08Å | 1.08Å | |
| O3 | H24 | sing | 0.97Å | 0.95Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.08Å | 1.08Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.08Å | 1.08Å | |
| C43 | H31 | sing | 1.08Å | 1.08Å | |
| C44 | H32 | sing | 1.08Å | 1.08Å | |
| C45 | H33 | sing | 1.08Å | 1.08Å | |
| C46 | H34 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C44 | C45 | C46 | 121.2° | 120.9° |
| C45 | C44 | C43 | 120.5° | 121.0° |
| C45 | C44 | H32 | 119.7° | 119.5° |
| C44 | C45 | H33 | 119.4° | 119.6° |
| C45 | C46 | C41 | 120.0° | 119.7° |
| C46 | C45 | H33 | 119.4° | 119.6° |
| C45 | C46 | H34 | 120.0° | 120.2° |
| C44 | C43 | C42 | 120.2° | 119.8° |
| C44 | C43 | H31 | 119.9° | 120.1° |
| C43 | C44 | H32 | 119.8° | 119.5° |
| C46 | C41 | C42 | 119.0° | 119.5° |
| C46 | C41 | C40 | 122.4° | 121.1° |
| C41 | C46 | H34 | 120.0° | 120.1° |
| C43 | C42 | C41 | 119.0° | 119.1° |
| C43 | C42 | C14 | 118.5° | 121.3° |
| C42 | C43 | H31 | 119.9° | 120.1° |
| C42 | C41 | C40 | 118.5° | 119.4° |
| C41 | C42 | C14 | 122.5° | 119.6° |
| C41 | C40 | C16 | 117.1° | 119.7° |
| C41 | C40 | H23 | 121.4° | 120.2° |
| C42 | C14 | O13 | 119.7° | 119.8° |
| C42 | C14 | C15 | 117.5° | 119.7° |
| C40 | C16 | C15 | 124.1° | 120.7° |
| C40 | C16 | S17 | 120.8° | 119.4° |
| C16 | C40 | H23 | 121.5° | 120.2° |
| O13 | C14 | C15 | 122.7° | 120.5° |
| C14 | O13 | C12 | 120.5° | 118.6° |
| C14 | C15 | C16 | 120.3° | 121.0° |
| C14 | C15 | H8 | 119.8° | 119.5° |
| C15 | C16 | S17 | 114.8° | 120.0° |
| C16 | C15 | H8 | 119.8° | 119.5° |
| C16 | S17 | C18 | 93.6° | 103.5° |
| O13 | C12 | C11 | 110.5° | 109.1° |
| O13 | C12 | H6 | 109.2° | 109.5° |
| O13 | C12 | H7 | 109.2° | 109.6° |
| S17 | C18 | C19 | 119.3° | 109.2° |
| S17 | C18 | H9 | 107.0° | 109.6° |
| S17 | C18 | H10 | 107.0° | 109.5° |
| C12 | C11 | C10 | 111.3° | 110.1° |
| C12 | C11 | H4 | 109.0° | 109.4° |
| C12 | C11 | H5 | 109.0° | 109.3° |
| C11 | C12 | H6 | 109.2° | 109.6° |
| C11 | C12 | H7 | 109.2° | 109.5° |
| C29 | C30 | C8 | 120.8° | 120.1° |
| C30 | C29 | C28 | 119.5° | 121.2° |
| C29 | C30 | H13 | 119.6° | 119.9° |
| C30 | C29 | H30 | 120.2° | 119.4° |
| C30 | C8 | N9 | 132.7° | 133.3° |
| C30 | C8 | C7 | 121.0° | 119.2° |
| C8 | C30 | H13 | 119.6° | 120.0° |
| C11 | C10 | N9 | 115.3° | 109.2° |
| C10 | C11 | H4 | 109.0° | 109.4° |
| C10 | C11 | H5 | 109.0° | 109.4° |
| C11 | C10 | H25 | 108.0° | 109.5° |
| C11 | C10 | H26 | 108.0° | 109.5° |
| C10 | N9 | C8 | 121.8° | 125.9° |
| C10 | N9 | C4 | 126.3° | 125.4° |
| N9 | C10 | H25 | 108.0° | 109.6° |
| N9 | C10 | H26 | 108.0° | 109.5° |
| C29 | C28 | CL31 | 117.6° | 120.0° |
| C29 | C28 | C27 | 121.3° | 120.0° |
| C28 | C29 | H30 | 120.2° | 119.4° |
| C18 | C19 | C20 | 130.4° | 125.6° |
| C18 | C19 | N38 | 124.8° | 126.4° |
| C19 | C18 | H9 | 106.9° | 109.6° |
| C19 | C18 | H10 | 107.0° | 109.5° |
| N9 | C8 | C7 | 106.4° | 107.5° |
| C8 | N9 | C4 | 111.5° | 108.6° |
| C8 | C7 | C27 | 119.4° | 120.0° |
| C8 | C7 | C5 | 106.9° | 106.7° |
| N9 | C4 | C2 | 125.6° | 125.5° |
| N9 | C4 | C5 | 107.0° | 109.0° |
| CL31 | C28 | C27 | 120.8° | 120.1° |
| C28 | C27 | C7 | 117.9° | 119.2° |
| C28 | C27 | C26 | 119.7° | 119.2° |
| C20 | C19 | N38 | 104.7° | 107.9° |
| C19 | C20 | C21 | 108.7° | 107.9° |
| C19 | C20 | H27 | 125.7° | 126.1° |
| C19 | N38 | C39 | 128.7° | 126.1° |
| C19 | N38 | N37 | 110.5° | 107.8° |
| C20 | C21 | N37 | 107.4° | 108.2° |
| C20 | C21 | C22 | 132.5° | 125.2° |
| C21 | C20 | H27 | 125.6° | 126.0° |
| C27 | C7 | C5 | 133.6° | 133.3° |
| C7 | C27 | C26 | 122.4° | 121.6° |
| C7 | C5 | C4 | 108.2° | 108.0° |
| C7 | C5 | C6 | 129.6° | 126.1° |
| C27 | C26 | C32 | 124.0° | 129.0° |
| C27 | C26 | C25 | 129.5° | 123.4° |
| C2 | C4 | C5 | 127.4° | 125.5° |
| C4 | C2 | O1 | 118.1° | 120.0° |
| C4 | C2 | O3 | 124.5° | 120.0° |
| C4 | C5 | C6 | 122.2° | 126.0° |
| O1 | C2 | O3 | 117.4° | 120.0° |
| C39 | N38 | N37 | 120.7° | 126.1° |
| N38 | C39 | H20 | 109.5° | 109.5° |
| N38 | C39 | H21 | 109.5° | 109.5° |
| N38 | C39 | H22 | 109.5° | 109.4° |
| N38 | N37 | C21 | 108.5° | 108.2° |
| C2 | O3 | H24 | 109.5° | 117.0° |
| C5 | C6 | H1 | 109.5° | 109.5° |
| C5 | C6 | H2 | 109.5° | 109.4° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C33 | C32 | C26 | 131.1° | 126.1° |
| C33 | C32 | N34 | 123.0° | 126.1° |
| C32 | C33 | H14 | 109.5° | 109.5° |
| C32 | C33 | H15 | 109.5° | 109.5° |
| C32 | C33 | H16 | 109.5° | 109.5° |
| N37 | C21 | C22 | 120.0° | 126.5° |
| C21 | C22 | S23 | 111.4° | 108.7° |
| C21 | C22 | H28 | 109.0° | 109.5° |
| C21 | C22 | H29 | 109.0° | 109.5° |
| C32 | C26 | C25 | 106.5° | 107.5° |
| C26 | C32 | N34 | 105.9° | 107.8° |
| C26 | C25 | C24 | 126.6° | 125.6° |
| C26 | C25 | N35 | 108.9° | 107.9° |
| C32 | N34 | N35 | 111.1° | 108.2° |
| C32 | N34 | C36 | 127.5° | 125.9° |
| C22 | S23 | C24 | 100.8° | 103.3° |
| S23 | C22 | H28 | 109.0° | 110.5° |
| S23 | C22 | H29 | 109.0° | 109.2° |
| C25 | C24 | S23 | 110.1° | 109.9° |
| C24 | C25 | N35 | 124.6° | 126.5° |
| C25 | C24 | H11 | 109.3° | 109.4° |
| C25 | C24 | H12 | 109.3° | 109.4° |
| S23 | C24 | H11 | 109.3° | 109.4° |
| S23 | C24 | H12 | 109.3° | 109.3° |
| C25 | N35 | N34 | 107.6° | 108.6° |
| N35 | N34 | C36 | 121.4° | 125.9° |
| N34 | C36 | H17 | 109.5° | 109.5° |
| N34 | C36 | H18 | 109.5° | 109.5° |
| N34 | C36 | H19 | 109.4° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H4 | C11 | H5 | 109.5° | 109.3° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.4° | 109.5° |
| H11 | C24 | H12 | 109.4° | 109.4° |
| H14 | C33 | H15 | 109.5° | 109.5° |
| H14 | C33 | H16 | 109.5° | 109.5° |
| H15 | C33 | H16 | 109.5° | 109.4° |
| H17 | C36 | H18 | 109.5° | 109.5° |
| H17 | C36 | H19 | 109.5° | 109.5° |
| H18 | C36 | H19 | 109.5° | 109.4° |
| H20 | C39 | H21 | 109.5° | 109.5° |
| H20 | C39 | H22 | 109.5° | 109.5° |
| H21 | C39 | H22 | 109.4° | 109.5° |
| H25 | C10 | H26 | 109.5° | 109.5° |
| H28 | C22 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C44 | C45 | C46 | H33 | 180.0° | 179.9° |
| C45 | C44 | C43 | H32 | 180.0° | 180.0° |
| C44 | C45 | C46 | C41 | 0.3° | 0.3° |
| C45 | C44 | C43 | C42 | 0.1° | 0.3° |
| C45 | C44 | C43 | H31 | 179.9° | 179.7° |
| C44 | C45 | C46 | H34 | 179.7° | 179.7° |
| C46 | C45 | C44 | C43 | 0.7° | 0.6° |
| C45 | C46 | C41 | H34 | 180.0° | 180.0° |
| C45 | C46 | C41 | C42 | 1.9° | 1.5° |
| C45 | C46 | C41 | C40 | 178.7° | 178.0° |
| C46 | C45 | C44 | H32 | 179.3° | 179.4° |
| C44 | C43 | C42 | H31 | 180.0° | 180.0° |
| C44 | C43 | C42 | C41 | 1.5° | 0.8° |
| C44 | C43 | C42 | C14 | 179.1° | 179.4° |
| C43 | C44 | C45 | H33 | 179.3° | 179.4° |
| C46 | C41 | C42 | C43 | 2.5° | 1.7° |
| C46 | C41 | C42 | C40 | 176.9° | 179.5° |
| C46 | C41 | C42 | C14 | 178.2° | 178.5° |
| C46 | C41 | C40 | C16 | 178.7° | 179.0° |
| C46 | C41 | C40 | H23 | 1.2° | 0.9° |
| C41 | C46 | C45 | H33 | 179.7° | 179.7° |
| C43 | C42 | C41 | C14 | 179.3° | 179.8° |
| C43 | C42 | C41 | C40 | 179.4° | 177.8° |
| C43 | C42 | C14 | O13 | 0.1° | 2.7° |
| C43 | C42 | C14 | C15 | 179.7° | 176.5° |
| C42 | C43 | C44 | H32 | 179.9° | 179.7° |
| C42 | C41 | C40 | C16 | 2.0° | 0.5° |
| C41 | C42 | C14 | O13 | 179.5° | 177.5° |
| C41 | C42 | C14 | C15 | 0.3° | 3.3° |
| C42 | C41 | C40 | H23 | 178.0° | 179.5° |
| C41 | C42 | C43 | H31 | 178.5° | 179.2° |
| C42 | C41 | C46 | H34 | 178.1° | 178.5° |
| C40 | C41 | C42 | C14 | 1.3° | 2.0° |
| C41 | C40 | C16 | H23 | 180.0° | 179.9° |
| C41 | C40 | C16 | C15 | 1.8° | 1.8° |
| C41 | C40 | C16 | S17 | 175.0° | 178.1° |
| C40 | C41 | C46 | H34 | 1.3° | 1.9° |
| C42 | C14 | O13 | C15 | 179.8° | 179.3° |
| C42 | C14 | C15 | C16 | 0.1° | 2.0° |
| C42 | C14 | O13 | C12 | 177.7° | 168.5° |
| C42 | C14 | C15 | H8 | 179.9° | 178.0° |
| C14 | C42 | C43 | H31 | 0.8° | 0.6° |
| C40 | C16 | C15 | C14 | 0.9° | 0.5° |
| C40 | C16 | C15 | S17 | 173.5° | 179.9° |
| C40 | C16 | S17 | C18 | 101.8° | 95.1° |
| C40 | C16 | C15 | H8 | 179.0° | 179.5° |
| O13 | C14 | C15 | C16 | 179.7° | 178.7° |
| C14 | O13 | C12 | C11 | 177.7° | 141.4° |
| C14 | O13 | C12 | H6 | 57.5° | 21.5° |
| C14 | O13 | C12 | H7 | 62.1° | 98.7° |
| O13 | C14 | C15 | H8 | 0.3° | 1.3° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | S17 | 174.4° | 179.4° |
| C15 | C14 | O13 | C12 | 2.1° | 12.3° |
| C15 | C16 | S17 | C18 | 71.9° | 85.0° |
| C15 | C16 | C40 | H23 | 178.1° | 178.3° |
| C16 | S17 | C18 | C19 | 107.3° | 141.0° |
| S17 | C16 | C15 | H8 | 5.5° | 0.6° |
| C16 | S17 | C18 | H9 | 131.3° | 99.0° |
| C16 | S17 | C18 | H10 | 14.1° | 21.1° |
| S17 | C16 | C40 | H23 | 5.0° | 1.8° |
| O13 | C12 | C11 | H6 | 120.2° | 119.9° |
| O13 | C12 | C11 | H7 | 120.1° | 119.9° |
| O13 | C12 | C11 | C10 | 66.4° | 137.4° |
| O13 | C12 | C11 | H4 | 53.9° | 102.4° |
| O13 | C12 | C11 | H5 | 173.3° | 17.3° |
| O13 | C12 | H6 | H7 | 119.5° | 120.2° |
| S17 | C18 | C19 | H9 | 121.4° | 120.0° |
| S17 | C18 | C19 | H10 | 121.4° | 119.9° |
| S17 | C18 | C19 | C20 | 115.6° | 94.7° |
| S17 | C18 | C19 | N38 | 66.3° | 85.1° |
| S17 | C18 | H9 | H10 | 115.5° | 120.2° |
| C12 | C11 | C10 | H4 | 120.3° | 120.2° |
| C12 | C11 | C10 | H5 | 120.3° | 120.1° |
| C12 | C11 | C10 | N9 | 67.5° | 88.1° |
| C12 | C11 | H4 | H5 | 119.2° | 119.6° |
| C11 | C12 | H6 | H7 | 119.6° | 120.2° |
| C12 | C11 | C10 | H25 | 53.3° | 151.9° |
| C12 | C11 | C10 | H26 | 171.6° | 31.8° |
| C29 | C30 | C8 | H13 | 180.0° | 179.3° |
| C30 | C29 | C28 | H30 | 180.0° | 179.2° |
| C29 | C30 | C8 | N9 | 179.8° | 178.3° |
| C29 | C30 | C8 | C7 | 1.9° | 3.1° |
| C30 | C29 | C28 | CL31 | 177.8° | 179.7° |
| C30 | C29 | C28 | C27 | 3.1° | 0.0° |
| C30 | C8 | N9 | C10 | 5.2° | 8.4° |
| C8 | C30 | C29 | C28 | 2.5° | 0.1° |
| C30 | C8 | N9 | C7 | 178.5° | 178.7° |
| C30 | C8 | N9 | C4 | 179.5° | 173.5° |
| C30 | C8 | C7 | C27 | 1.9° | 6.4° |
| C30 | C8 | C7 | C5 | 179.4° | 173.8° |
| C8 | C30 | C29 | H30 | 177.5° | 179.1° |
| C11 | C10 | N9 | H25 | 120.8° | 120.0° |
| C11 | C10 | N9 | H26 | 120.8° | 119.9° |
| C11 | C10 | N9 | C8 | 101.7° | 152.2° |
| C11 | C10 | N9 | C4 | 85.0° | 25.6° |
| C10 | C11 | H4 | H5 | 119.2° | 119.8° |
| C10 | C11 | C12 | H6 | 173.4° | 102.6° |
| C10 | C11 | C12 | H7 | 53.8° | 17.5° |
| C11 | C10 | H25 | H26 | 117.4° | 120.1° |
| C10 | N9 | C8 | C4 | 174.2° | 178.1° |
| C10 | N9 | C8 | C7 | 173.2° | 172.9° |
| C10 | N9 | C4 | C2 | 7.3° | 5.4° |
| C10 | N9 | C4 | C5 | 174.3° | 174.8° |
| N9 | C10 | C11 | H4 | 172.2° | 32.1° |
| N9 | C10 | C11 | H5 | 52.7° | 151.8° |
| N9 | C10 | H25 | H26 | 117.4° | 120.1° |
| C29 | C28 | CL31 | C27 | 174.8° | 179.7° |
| C29 | C28 | C27 | C7 | 3.0° | 3.2° |
| C29 | C28 | C27 | C26 | 179.8° | 175.0° |
| C28 | C29 | C30 | H13 | 177.5° | 179.2° |
| C18 | C19 | C20 | N38 | 178.4° | 179.9° |
| C18 | C19 | C20 | C21 | 178.5° | 179.2° |
| C18 | C19 | N38 | C39 | 1.1° | 0.9° |
| C18 | C19 | N38 | N37 | 178.3° | 179.0° |
| C19 | C18 | H9 | H10 | 115.5° | 120.1° |
| C18 | C19 | C20 | H27 | 1.5° | 0.8° |
| N9 | C8 | C7 | C27 | 179.4° | 174.7° |
| N9 | C8 | C7 | C5 | 1.9° | 5.2° |
| C8 | N9 | C4 | C2 | 178.8° | 176.5° |
| C8 | N9 | C4 | C5 | 0.4° | 3.2° |
| N9 | C8 | C30 | H13 | 0.2° | 1.0° |
| C8 | N9 | C10 | H25 | 19.1° | 87.8° |
| C8 | N9 | C10 | H26 | 137.4° | 32.3° |
| C7 | C8 | N9 | C4 | 1.0° | 5.2° |
| C8 | C7 | C27 | C28 | 2.4° | 6.4° |
| C8 | C7 | C27 | C5 | 176.7° | 179.8° |
| C8 | C7 | C27 | C26 | 179.5° | 171.7° |
| C8 | C7 | C5 | C4 | 2.2° | 3.2° |
| C8 | C7 | C5 | C6 | 176.3° | 176.8° |
| C7 | C8 | C30 | H13 | 178.1° | 177.6° |
| N9 | C4 | C5 | C7 | 1.6° | 0.1° |
| N9 | C4 | C2 | C5 | 178.1° | 179.7° |
| N9 | C4 | C2 | O1 | 40.1° | 104.6° |
| N9 | C4 | C2 | O3 | 139.9° | 75.1° |
| N9 | C4 | C5 | C6 | 177.0° | 179.9° |
| C4 | N9 | C10 | H25 | 154.2° | 94.4° |
| C4 | N9 | C10 | H26 | 35.9° | 145.5° |
| CL31 | C28 | C27 | C7 | 177.6° | 177.1° |
| CL31 | C28 | C27 | C26 | 5.2° | 4.7° |
| CL31 | C28 | C29 | H30 | 2.1° | 1.1° |
| C28 | C27 | C7 | C26 | 177.1° | 178.2° |
| C28 | C27 | C7 | C5 | 179.1° | 173.8° |
| C28 | C27 | C26 | C32 | 106.6° | 77.4° |
| C28 | C27 | C26 | C25 | 75.3° | 101.6° |
| C27 | C28 | C29 | H30 | 176.9° | 179.2° |
| C19 | C20 | C21 | H27 | 180.0° | 179.9° |
| C20 | C19 | N38 | C39 | 179.5° | 179.2° |
| C20 | C19 | N38 | N37 | 3.2° | 0.9° |
| C19 | C20 | C21 | N37 | 2.1° | 0.1° |
| C19 | C20 | C21 | C22 | 178.9° | 179.4° |
| C20 | C19 | C18 | H9 | 123.0° | 145.3° |
| C20 | C19 | C18 | H10 | 5.8° | 25.1° |
| N38 | C19 | C20 | C21 | 3.2° | 0.6° |
| C19 | N38 | C39 | N37 | 177.0° | 179.9° |
| C19 | N38 | N37 | C21 | 2.0° | 0.8° |
| N38 | C19 | C18 | H9 | 55.1° | 34.9° |
| N38 | C19 | C18 | H10 | 172.3° | 155.0° |
| C19 | N38 | C39 | H20 | 177.0° | 89.9° |
| C19 | N38 | C39 | H21 | 57.0° | 150.0° |
| C19 | N38 | C39 | H22 | 62.9° | 30.1° |
| N38 | C19 | C20 | H27 | 176.8° | 179.3° |
| C20 | C21 | N37 | N38 | 0.1° | 0.4° |
| C20 | C21 | N37 | C22 | 177.3° | 179.3° |
| C20 | C21 | C22 | S23 | 107.4° | 54.1° |
| C20 | C21 | C22 | H28 | 12.9° | 66.7° |
| C20 | C21 | C22 | H29 | 132.3° | 173.3° |
| C27 | C7 | C5 | C4 | 179.1° | 176.6° |
| C27 | C7 | C5 | C6 | 0.7° | 3.4° |
| C7 | C27 | C26 | C32 | 70.5° | 104.5° |
| C7 | C27 | C26 | C25 | 107.6° | 76.6° |
| C5 | C7 | C27 | C26 | 3.8° | 8.1° |
| C7 | C5 | C4 | C2 | 180.0° | 179.8° |
| C7 | C5 | C4 | C6 | 178.6° | 180.0° |
| C7 | C5 | C6 | H1 | 91.0° | 90.0° |
| C7 | C5 | C6 | H2 | 149.0° | 30.0° |
| C7 | C5 | C6 | H3 | 29.0° | 150.0° |
| C27 | C26 | C32 | C33 | 0.1° | 0.4° |
| C27 | C26 | C32 | C25 | 178.5° | 179.1° |
| C27 | C26 | C32 | N34 | 178.2° | 179.6° |
| C27 | C26 | C25 | C24 | 2.4° | 0.7° |
| C27 | C26 | C25 | N35 | 179.3° | 179.6° |
| C4 | C2 | O1 | O3 | 180.0° | 179.8° |
| C2 | C4 | C5 | C6 | 1.4° | 0.2° |
| C4 | C2 | O3 | H24 | 180.0° | 179.9° |
| C5 | C4 | C2 | O1 | 138.0° | 75.7° |
| C5 | C4 | C2 | O3 | 42.0° | 104.6° |
| C4 | C5 | C6 | H1 | 90.8° | 90.0° |
| C4 | C5 | C6 | H2 | 29.2° | 150.0° |
| C4 | C5 | C6 | H3 | 149.2° | 30.1° |
| O1 | C2 | O3 | H24 | 0.0° | 0.2° |
| C39 | N38 | N37 | C21 | 179.5° | 179.3° |
| N38 | C39 | H20 | H21 | 120.0° | 120.0° |
| N38 | C39 | H20 | H22 | 120.0° | 119.9° |
| N38 | C39 | H21 | H22 | 120.0° | 119.9° |
| N38 | N37 | C21 | C22 | 177.4° | 178.9° |
| N37 | N38 | C39 | H20 | 0.0° | 90.0° |
| N37 | N38 | C39 | H21 | 120.0° | 30.1° |
| N37 | N38 | C39 | H22 | 120.0° | 150.0° |
| C5 | C6 | H1 | H2 | 120.0° | 120.0° |
| C5 | C6 | H1 | H3 | 120.0° | 120.1° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C33 | C32 | C26 | N34 | 178.1° | 180.0° |
| C33 | C32 | C26 | C25 | 178.4° | 178.7° |
| C33 | C32 | N34 | N35 | 179.7° | 179.1° |
| C33 | C32 | N34 | C36 | 2.5° | 0.8° |
| C32 | C33 | H14 | H15 | 120.0° | 120.0° |
| C32 | C33 | H14 | H16 | 120.0° | 120.0° |
| C32 | C33 | H15 | H16 | 120.0° | 120.0° |
| N37 | C21 | C22 | S23 | 69.1° | 126.7° |
| N37 | C21 | C20 | H27 | 177.9° | 179.8° |
| N37 | C21 | C22 | H28 | 170.7° | 112.5° |
| N37 | C21 | C22 | H29 | 51.3° | 7.5° |
| C21 | C22 | S23 | H28 | 120.3° | 120.1° |
| C21 | C22 | S23 | H29 | 120.3° | 119.4° |
| C21 | C22 | S23 | C24 | 67.5° | 126.9° |
| C22 | C21 | C20 | H27 | 1.1° | 0.5° |
| C21 | C22 | H28 | H29 | 119.1° | 120.0° |
| C32 | C26 | C25 | C24 | 179.2° | 178.4° |
| C32 | C26 | C25 | N35 | 0.9° | 1.3° |
| C26 | C32 | N34 | N35 | 1.4° | 0.9° |
| C26 | C32 | N34 | C36 | 179.2° | 179.1° |
| C26 | C32 | C33 | H14 | 88.7° | 90.0° |
| C26 | C32 | C33 | H15 | 151.2° | 30.0° |
| C26 | C32 | C33 | H16 | 31.3° | 150.0° |
| C25 | C26 | C32 | N34 | 0.3° | 1.4° |
| C26 | C25 | C24 | N35 | 178.1° | 179.7° |
| C26 | C25 | C24 | S23 | 101.6° | 127.9° |
| C26 | C25 | N35 | N34 | 1.7° | 0.7° |
| C26 | C25 | C24 | H11 | 18.5° | 7.8° |
| C26 | C25 | C24 | H12 | 138.2° | 112.0° |
| C32 | N34 | N35 | C25 | 2.0° | 0.1° |
| C32 | N34 | N35 | C36 | 177.9° | 179.9° |
| N34 | C32 | C33 | H14 | 89.1° | 90.0° |
| N34 | C32 | C33 | H15 | 30.9° | 150.0° |
| N34 | C32 | C33 | H16 | 150.9° | 30.1° |
| C32 | N34 | C36 | H17 | 177.6° | 89.9° |
| C32 | N34 | C36 | H18 | 57.6° | 150.0° |
| C32 | N34 | C36 | H19 | 62.4° | 30.1° |
| C22 | S23 | C24 | C25 | 92.8° | 132.9° |
| C22 | S23 | C24 | H11 | 27.3° | 107.0° |
| C22 | S23 | C24 | H12 | 147.1° | 12.8° |
| S23 | C22 | H28 | H29 | 119.1° | 120.3° |
| C25 | C24 | S23 | H11 | 120.1° | 120.2° |
| C25 | C24 | S23 | H12 | 120.1° | 120.1° |
| C24 | C25 | N35 | N34 | 179.9° | 179.0° |
| C25 | C24 | H11 | H12 | 119.7° | 119.9° |
| S23 | C24 | C25 | N35 | 80.3° | 52.4° |
| S23 | C24 | H11 | H12 | 119.7° | 119.7° |
| C24 | S23 | C22 | H28 | 52.8° | 6.8° |
| C24 | S23 | C22 | H29 | 172.2° | 113.7° |
| C25 | N35 | N34 | C36 | 180.0° | 179.9° |
| N35 | C25 | C24 | H11 | 159.6° | 172.5° |
| N35 | C25 | C24 | H12 | 39.8° | 67.7° |
| N35 | N34 | C36 | H17 | 0.0° | 90.0° |
| N35 | N34 | C36 | H18 | 120.0° | 30.1° |
| N35 | N34 | C36 | H19 | 120.0° | 150.0° |
| N34 | C36 | H17 | H18 | 120.0° | 120.1° |
| N34 | C36 | H17 | H19 | 120.0° | 120.0° |
| N34 | C36 | H18 | H19 | 120.0° | 119.9° |
| H1 | C6 | H2 | H3 | 120.0° | 120.0° |
| H4 | C11 | C12 | H6 | 66.3° | 17.6° |
| H4 | C11 | C12 | H7 | 174.0° | 137.7° |
| H4 | C11 | C10 | H25 | 67.0° | 87.9° |
| H4 | C11 | C10 | H26 | 51.3° | 152.0° |
| H5 | C11 | C12 | H6 | 53.2° | 137.2° |
| H5 | C11 | C12 | H7 | 66.5° | 102.7° |
| H5 | C11 | C10 | H25 | 173.6° | 31.8° |
| H5 | C11 | C10 | H26 | 68.1° | 88.3° |
| H13 | C30 | C29 | H30 | 2.5° | 1.6° |
| H14 | C33 | H15 | H16 | 120.0° | 120.0° |
| H17 | C36 | H18 | H19 | 120.0° | 120.0° |
| H20 | C39 | H21 | H22 | 120.0° | 120.0° |
| H31 | C43 | C44 | H32 | 0.1° | 0.3° |
| H32 | C44 | C45 | H33 | 0.7° | 0.6° |
| H33 | C45 | C46 | H34 | 0.3° | 0.3° |
