3CQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O45 | C44 | doub | 1.22Å | 1.26Å | |
| O46 | C44 | sing | 1.35Å | 1.26Å | |
| C44 | C43 | sing | 1.47Å | 1.53Å | |
| N42 | C43 | sing | 1.34Å | 1.37Å | Aromatic |
| N42 | C21 | doub | 1.30Å | 1.31Å | Aromatic |
| C24 | C26 | sing | 1.53Å | 1.51Å | |
| C24 | C15 | sing | 1.51Å | 1.49Å | |
| C43 | C20 | doub | 1.35Å | 1.38Å | Aromatic |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C31 | C30 | sing | 1.53Å | 1.52Å | |
| C26 | N35 | sing | 1.47Å | 1.44Å | |
| C32 | O39 | sing | 1.43Å | 1.41Å | |
| C21 | N35 | sing | 1.38Å | 1.36Å | |
| C21 | S41 | sing | 1.76Å | 1.73Å | Aromatic |
| N35 | C25 | sing | 1.47Å | 1.45Å | |
| C20 | C30 | sing | 1.51Å | 1.48Å | |
| C20 | S41 | sing | 1.76Å | 1.71Å | Aromatic |
| C15 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| O39 | C18 | sing | 1.36Å | 1.38Å | |
| C18 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C23 | sing | 1.48Å | 1.47Å | |
| C27 | N37 | sing | 1.47Å | 1.48Å | |
| C13 | C1 | sing | 1.43Å | 1.43Å | |
| C13 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C28 | N37 | sing | 1.47Å | 1.48Å | |
| C10 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | F47 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | trip | 1.17Å | 1.20Å | |
| C23 | O38 | doub | 1.22Å | 1.22Å | |
| C23 | N36 | sing | 1.35Å | 1.38Å | |
| N37 | C29 | sing | 1.47Å | 1.48Å | |
| C2 | C29 | sing | 1.47Å | 1.46Å | |
| N36 | C22 | sing | 1.38Å | 1.39Å | |
| C22 | N34 | doub | 1.29Å | 1.31Å | Aromatic |
| C22 | S40 | sing | 1.76Å | 1.72Å | Aromatic |
| N34 | C17 | sing | 1.35Å | 1.38Å | Aromatic |
| S40 | C19 | sing | 1.76Å | 1.72Å | Aromatic |
| C17 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C9 | sing | 1.41Å | 1.38Å | Aromatic |
| C19 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C11 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| O46 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C31 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C32 | H29 | sing | 1.09Å | 1.10Å | |
| C32 | H30 | sing | 1.09Å | 1.10Å | |
| C33 | H31 | sing | 1.08Å | 1.08Å | |
| N36 | H32 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O45 | C44 | O46 | 128.9° | 120.0° |
| O45 | C44 | C43 | 114.9° | 120.0° |
| O46 | C44 | C43 | 116.1° | 120.0° |
| C44 | O46 | H1 | 109.5° | 117.0° |
| C44 | C43 | N42 | 121.5° | 122.5° |
| C44 | C43 | C20 | 121.5° | 122.5° |
| C43 | N42 | C21 | 110.6° | 116.9° |
| N42 | C43 | C20 | 117.0° | 115.0° |
| N42 | C21 | N35 | 124.5° | 125.1° |
| N42 | C21 | S41 | 113.5° | 109.7° |
| C26 | C24 | C15 | 110.0° | 110.0° |
| C24 | C26 | N35 | 107.3° | 108.6° |
| C26 | C24 | H11 | 109.3° | 109.4° |
| C26 | C24 | H12 | 109.3° | 109.4° |
| C24 | C26 | H15 | 110.0° | 109.7° |
| C24 | C26 | H16 | 110.0° | 109.6° |
| C24 | C15 | C8 | 118.6° | 118.5° |
| C24 | C15 | C16 | 121.2° | 121.6° |
| C15 | C24 | H11 | 109.4° | 109.4° |
| C15 | C24 | H12 | 109.3° | 109.4° |
| C43 | C20 | C30 | 130.1° | 125.8° |
| C43 | C20 | S41 | 107.5° | 108.2° |
| C32 | C31 | C30 | 110.0° | 109.5° |
| C31 | C32 | O39 | 104.5° | 109.5° |
| C32 | C31 | H27 | 109.3° | 109.5° |
| C32 | C31 | H28 | 109.3° | 109.5° |
| C31 | C32 | H29 | 110.7° | 109.5° |
| C31 | C32 | H30 | 110.7° | 109.5° |
| C31 | C30 | C20 | 111.3° | 109.5° |
| C31 | C30 | H25 | 109.0° | 109.4° |
| C31 | C30 | H26 | 109.0° | 109.5° |
| C30 | C31 | H27 | 109.3° | 109.5° |
| C30 | C31 | H28 | 109.3° | 109.5° |
| C26 | N35 | C21 | 118.0° | 111.0° |
| C26 | N35 | C25 | 114.8° | 110.6° |
| N35 | C26 | H15 | 110.0° | 109.7° |
| N35 | C26 | H16 | 110.0° | 109.5° |
| C32 | O39 | C18 | 111.8° | 117.0° |
| O39 | C32 | H29 | 110.7° | 109.5° |
| O39 | C32 | H30 | 110.7° | 109.5° |
| N35 | C21 | S41 | 122.0° | 125.2° |
| C21 | N35 | C25 | 115.7° | 111.1° |
| C21 | S41 | C20 | 91.3° | 90.2° |
| N35 | C25 | C16 | 113.8° | 110.5° |
| N35 | C25 | H13 | 108.4° | 109.3° |
| N35 | C25 | H14 | 108.4° | 109.2° |
| C30 | C20 | S41 | 122.4° | 125.9° |
| C20 | C30 | H25 | 109.0° | 109.4° |
| C20 | C30 | H26 | 109.0° | 109.5° |
| C8 | C15 | C16 | 120.2° | 119.9° |
| C15 | C8 | C5 | 121.0° | 120.7° |
| C15 | C8 | H7 | 119.5° | 119.6° |
| C15 | C16 | C25 | 120.3° | 121.9° |
| C15 | C16 | C14 | 118.2° | 119.6° |
| C8 | C5 | C7 | 119.4° | 120.0° |
| C8 | C5 | H4 | 120.3° | 120.0° |
| C5 | C8 | H7 | 119.5° | 119.7° |
| C33 | C12 | C18 | 118.7° | 120.1° |
| C12 | C33 | C13 | 120.4° | 119.9° |
| C33 | C12 | H10 | 120.7° | 119.9° |
| C12 | C33 | H31 | 119.8° | 120.0° |
| C12 | C18 | O39 | 123.3° | 120.0° |
| C12 | C18 | C10 | 120.6° | 120.1° |
| C18 | C12 | H10 | 120.7° | 119.9° |
| C25 | C16 | C14 | 121.4° | 118.4° |
| C16 | C25 | H13 | 108.4° | 109.2° |
| C16 | C25 | H14 | 108.4° | 109.3° |
| C16 | C14 | C7 | 121.6° | 120.1° |
| C16 | C14 | C23 | 122.5° | 120.0° |
| C5 | C7 | C14 | 119.5° | 119.7° |
| C7 | C5 | H4 | 120.3° | 120.0° |
| C5 | C7 | H6 | 120.2° | 120.1° |
| C33 | C13 | C1 | 122.2° | 120.1° |
| C33 | C13 | C6 | 120.8° | 119.9° |
| C13 | C33 | H31 | 119.8° | 120.0° |
| O39 | C18 | C10 | 116.1° | 119.9° |
| C18 | C10 | C6 | 120.8° | 120.1° |
| C18 | C10 | F47 | 119.9° | 120.0° |
| C7 | C14 | C23 | 115.9° | 119.9° |
| C14 | C7 | H6 | 120.2° | 120.2° |
| C14 | C23 | O38 | 120.6° | 120.0° |
| C14 | C23 | N36 | 112.7° | 120.1° |
| C27 | N37 | C28 | 112.5° | 111.0° |
| C27 | N37 | C29 | 112.5° | 111.0° |
| N37 | C27 | H17 | 109.5° | 109.5° |
| N37 | C27 | H18 | 109.5° | 109.4° |
| N37 | C27 | H19 | 109.5° | 109.5° |
| C1 | C13 | C6 | 117.0° | 120.1° |
| C13 | C1 | C2 | 176.9° | 180.0° |
| C13 | C6 | C10 | 118.7° | 119.9° |
| C13 | C6 | H5 | 120.6° | 120.0° |
| C28 | N37 | C29 | 112.8° | 110.9° |
| N37 | C28 | H20 | 109.5° | 109.5° |
| N37 | C28 | H21 | 109.4° | 109.5° |
| N37 | C28 | H22 | 109.5° | 109.4° |
| C6 | C10 | F47 | 119.3° | 120.0° |
| C10 | C6 | H5 | 120.6° | 120.1° |
| C1 | C2 | C29 | 178.3° | 180.0° |
| O38 | C23 | N36 | 126.6° | 119.9° |
| C23 | N36 | C22 | 121.4° | 120.0° |
| C23 | N36 | H32 | 119.3° | 120.0° |
| N37 | C29 | C2 | 109.1° | 109.5° |
| N37 | C29 | H23 | 109.6° | 109.4° |
| N37 | C29 | H24 | 109.6° | 109.5° |
| C2 | C29 | H23 | 109.6° | 109.5° |
| C2 | C29 | H24 | 109.5° | 109.5° |
| N36 | C22 | N34 | 125.1° | 124.8° |
| N36 | C22 | S40 | 120.4° | 124.8° |
| C22 | N36 | H32 | 119.3° | 120.0° |
| N34 | C22 | S40 | 114.5° | 110.3° |
| C22 | N34 | C17 | 110.9° | 117.9° |
| C22 | S40 | C19 | 90.3° | 90.5° |
| N34 | C17 | C19 | 115.3° | 112.8° |
| N34 | C17 | C9 | 125.0° | 128.8° |
| S40 | C19 | C17 | 108.9° | 108.4° |
| S40 | C19 | C11 | 127.7° | 131.2° |
| C19 | C17 | C9 | 119.7° | 118.4° |
| C17 | C19 | C11 | 123.4° | 120.4° |
| C17 | C9 | C3 | 117.3° | 120.4° |
| C17 | C9 | H8 | 121.4° | 119.8° |
| C19 | C11 | C4 | 115.7° | 120.2° |
| C19 | C11 | H9 | 122.2° | 119.9° |
| C9 | C3 | C4 | 121.8° | 120.6° |
| C9 | C3 | H2 | 119.1° | 119.7° |
| C3 | C9 | H8 | 121.3° | 119.8° |
| C11 | C4 | C3 | 122.0° | 120.0° |
| C11 | C4 | H3 | 119.0° | 120.0° |
| C4 | C11 | H9 | 122.1° | 119.9° |
| C4 | C3 | H2 | 119.1° | 119.7° |
| C3 | C4 | H3 | 119.0° | 120.0° |
| H11 | C24 | H12 | 109.5° | 109.3° |
| H13 | C25 | H14 | 109.5° | 109.3° |
| H15 | C26 | H16 | 109.5° | 109.8° |
| H17 | C27 | H18 | 109.5° | 109.5° |
| H17 | C27 | H19 | 109.4° | 109.5° |
| H18 | C27 | H19 | 109.5° | 109.5° |
| H20 | C28 | H21 | 109.5° | 109.5° |
| H20 | C28 | H22 | 109.4° | 109.5° |
| H21 | C28 | H22 | 109.5° | 109.5° |
| H23 | C29 | H24 | 109.5° | 109.4° |
| H25 | C30 | H26 | 109.4° | 109.5° |
| H27 | C31 | H28 | 109.5° | 109.5° |
| H29 | C32 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O45 | C44 | O46 | C43 | 176.7° | 180.0° |
| O45 | C44 | C43 | N42 | 19.5° | 179.9° |
| O45 | C44 | C43 | C20 | 159.3° | 0.0° |
| O45 | C44 | O46 | H1 | 0.0° | 0.0° |
| O46 | C44 | C43 | N42 | 163.3° | 0.1° |
| O46 | C44 | C43 | C20 | 17.9° | 180.0° |
| C44 | C43 | N42 | C20 | 178.8° | 179.9° |
| C44 | C43 | N42 | C21 | 178.3° | 179.9° |
| C44 | C43 | C20 | C30 | 1.1° | 0.0° |
| C44 | C43 | C20 | S41 | 178.2° | 179.9° |
| C43 | C44 | O46 | H1 | 176.7° | 180.0° |
| C43 | N42 | C21 | N35 | 178.7° | 180.0° |
| C43 | N42 | C21 | S41 | 0.1° | 0.0° |
| N42 | C43 | C20 | C30 | 180.0° | 179.9° |
| N42 | C43 | C20 | S41 | 0.6° | 0.0° |
| C21 | N42 | C43 | C20 | 0.5° | 0.0° |
| N42 | C21 | N35 | C26 | 28.2° | 124.0° |
| N42 | C21 | N35 | S41 | 178.4° | 179.9° |
| N42 | C21 | N35 | C25 | 169.7° | 0.6° |
| N42 | C21 | S41 | C20 | 0.2° | 0.0° |
| C26 | C24 | C15 | H11 | 120.1° | 120.1° |
| C26 | C24 | C15 | H12 | 120.1° | 120.2° |
| C24 | C26 | N35 | H15 | 119.7° | 119.8° |
| C24 | C26 | N35 | H16 | 119.6° | 119.7° |
| C24 | C26 | N35 | C21 | 153.4° | 165.4° |
| C24 | C26 | N35 | C25 | 64.7° | 70.8° |
| C26 | C24 | C15 | C8 | 153.8° | 163.1° |
| C26 | C24 | C15 | C16 | 27.4° | 17.7° |
| C26 | C24 | H11 | H12 | 119.7° | 119.7° |
| C24 | C26 | H15 | H16 | 121.0° | 120.5° |
| C15 | C24 | C26 | N35 | 56.2° | 50.5° |
| C24 | C15 | C8 | C16 | 178.8° | 179.1° |
| C24 | C15 | C8 | C5 | 178.6° | 179.5° |
| C24 | C15 | C16 | C25 | 2.0° | 1.4° |
| C24 | C15 | C16 | C14 | 179.1° | 179.7° |
| C24 | C15 | C8 | H7 | 1.4° | 0.5° |
| C15 | C24 | H11 | H12 | 119.7° | 119.8° |
| C15 | C24 | C26 | H15 | 63.4° | 69.3° |
| C15 | C24 | C26 | H16 | 175.9° | 170.2° |
| C43 | C20 | C30 | C31 | 91.7° | 90.0° |
| C43 | C20 | S41 | C21 | 0.4° | 0.0° |
| C43 | C20 | C30 | S41 | 179.2° | 179.9° |
| C43 | C20 | C30 | H25 | 28.6° | 150.0° |
| C43 | C20 | C30 | H26 | 148.0° | 30.0° |
| C32 | C31 | C30 | H27 | 120.1° | 120.0° |
| C32 | C31 | C30 | H28 | 120.1° | 120.0° |
| C31 | C32 | O39 | H29 | 119.2° | 120.0° |
| C31 | C32 | O39 | H30 | 119.2° | 120.0° |
| C32 | C31 | C30 | C20 | 170.1° | 180.0° |
| C31 | C32 | O39 | C18 | 179.2° | 180.0° |
| C32 | C31 | C30 | H25 | 49.8° | 60.0° |
| C32 | C31 | C30 | H26 | 69.6° | 60.0° |
| C32 | C31 | H27 | H28 | 119.8° | 120.0° |
| C31 | C32 | H29 | H30 | 122.3° | 120.0° |
| C30 | C31 | C32 | O39 | 64.3° | 180.0° |
| C31 | C30 | C20 | H25 | 120.3° | 120.0° |
| C31 | C30 | C20 | H26 | 120.3° | 120.1° |
| C31 | C30 | C20 | S41 | 89.1° | 89.9° |
| C31 | C30 | H25 | H26 | 119.2° | 120.0° |
| C30 | C31 | H27 | H28 | 119.7° | 120.0° |
| C30 | C31 | C32 | H29 | 54.9° | 60.0° |
| C30 | C31 | C32 | H30 | 176.5° | 60.0° |
| C26 | N35 | C21 | C25 | 141.5° | 123.4° |
| C26 | N35 | C21 | S41 | 153.4° | 56.0° |
| C26 | N35 | C25 | C16 | 38.9° | 52.2° |
| N35 | C26 | C24 | H11 | 63.9° | 170.6° |
| N35 | C26 | C24 | H12 | 176.3° | 69.7° |
| C26 | N35 | C25 | H13 | 81.8° | 172.4° |
| C26 | N35 | C25 | H14 | 159.5° | 68.1° |
| N35 | C26 | H15 | H16 | 121.0° | 120.4° |
| C32 | O39 | C18 | C12 | 2.8° | 0.0° |
| C32 | O39 | C18 | C10 | 176.9° | 179.7° |
| O39 | C32 | C31 | H27 | 55.8° | 60.0° |
| O39 | C32 | C31 | H28 | 175.7° | 60.0° |
| O39 | C32 | H29 | H30 | 122.3° | 120.0° |
| N35 | C21 | S41 | C20 | 178.4° | 180.0° |
| C21 | N35 | C25 | C16 | 178.4° | 175.9° |
| C21 | N35 | C25 | H13 | 61.0° | 63.9° |
| C21 | N35 | C25 | H14 | 57.8° | 55.6° |
| C21 | N35 | C26 | H15 | 86.9° | 74.8° |
| C21 | N35 | C26 | H16 | 33.8° | 45.8° |
| S41 | C21 | N35 | C25 | 11.9° | 179.5° |
| C21 | S41 | C20 | C30 | 179.8° | 179.9° |
| N35 | C25 | C16 | C15 | 6.2° | 17.8° |
| N35 | C25 | C16 | H13 | 120.6° | 120.2° |
| N35 | C25 | C16 | H14 | 120.6° | 120.2° |
| N35 | C25 | C16 | C14 | 174.9° | 163.3° |
| N35 | C25 | H13 | H14 | 118.0° | 119.5° |
| C25 | N35 | C26 | H15 | 55.0° | 49.0° |
| C25 | N35 | C26 | H16 | 175.7° | 169.5° |
| C20 | C30 | H25 | H26 | 119.2° | 120.0° |
| C20 | C30 | C31 | H27 | 69.8° | 60.0° |
| C20 | C30 | C31 | H28 | 50.0° | 60.0° |
| S41 | C20 | C30 | H25 | 150.7° | 30.0° |
| S41 | C20 | C30 | H26 | 31.2° | 150.0° |
| C15 | C8 | C5 | H7 | 180.0° | 180.0° |
| C8 | C15 | C16 | C25 | 179.2° | 179.5° |
| C8 | C15 | C16 | C14 | 0.3° | 0.5° |
| C15 | C8 | C5 | C7 | 0.2° | 0.1° |
| C15 | C8 | C5 | H4 | 179.8° | 179.8° |
| C8 | C15 | C24 | H11 | 86.1° | 43.0° |
| C8 | C15 | C24 | H12 | 33.8° | 76.7° |
| C16 | C15 | C8 | C5 | 0.2° | 0.3° |
| C15 | C16 | C25 | C14 | 178.9° | 178.9° |
| C15 | C16 | C14 | C7 | 0.8° | 0.4° |
| C15 | C16 | C14 | C23 | 179.3° | 179.6° |
| C16 | C15 | C8 | H7 | 179.8° | 179.7° |
| C16 | C15 | C24 | H11 | 92.7° | 137.9° |
| C16 | C15 | C24 | H12 | 147.5° | 102.5° |
| C15 | C16 | C25 | H13 | 114.4° | 138.0° |
| C15 | C16 | C25 | H14 | 126.8° | 102.4° |
| C8 | C5 | C7 | H4 | 180.0° | 179.7° |
| C8 | C5 | C7 | C14 | 0.3° | 0.2° |
| C8 | C5 | C7 | H6 | 179.7° | 179.8° |
| C33 | C12 | C18 | H10 | 180.0° | 179.8° |
| C12 | C33 | C13 | H31 | 180.0° | 179.7° |
| C33 | C12 | C18 | O39 | 179.7° | 179.9° |
| C33 | C12 | C18 | C10 | 0.5° | 0.3° |
| C12 | C33 | C13 | C1 | 180.0° | 180.0° |
| C12 | C33 | C13 | C6 | 0.0° | 0.0° |
| C18 | C12 | C33 | C13 | 0.3° | 0.3° |
| C12 | C18 | O39 | C10 | 179.7° | 179.6° |
| C12 | C18 | C10 | C6 | 0.6° | 0.1° |
| C12 | C18 | C10 | F47 | 179.8° | 180.0° |
| C18 | C12 | C33 | H31 | 179.7° | 180.0° |
| C25 | C16 | C14 | C7 | 179.7° | 179.3° |
| C25 | C16 | C14 | C23 | 0.4° | 0.6° |
| C16 | C25 | H13 | H14 | 118.1° | 119.5° |
| C16 | C14 | C7 | C5 | 0.8° | 0.0° |
| C16 | C14 | C7 | C23 | 179.9° | 180.0° |
| C16 | C14 | C23 | O38 | 19.5° | 0.0° |
| C16 | C14 | C23 | N36 | 163.3° | 180.0° |
| C16 | C14 | C7 | H6 | 179.2° | 180.0° |
| C14 | C16 | C25 | H13 | 64.5° | 43.1° |
| C14 | C16 | C25 | H14 | 54.3° | 76.5° |
| C5 | C7 | C14 | H6 | 180.0° | 180.0° |
| C5 | C7 | C14 | C23 | 179.3° | 180.0° |
| C7 | C5 | C8 | H7 | 179.8° | 180.0° |
| C33 | C13 | C1 | C6 | 180.0° | 179.9° |
| C33 | C13 | C6 | C10 | 0.1° | 0.2° |
| C33 | C13 | C1 | C2 | 170.0° | 46.0° |
| C33 | C13 | C6 | H5 | 179.9° | 180.0° |
| C13 | C33 | C12 | H10 | 179.8° | 179.9° |
| O39 | C18 | C10 | C6 | 179.7° | 179.7° |
| O39 | C18 | C10 | F47 | 0.1° | 0.4° |
| O39 | C18 | C12 | H10 | 0.2° | 0.3° |
| C18 | O39 | C32 | H29 | 61.6° | 60.0° |
| C18 | O39 | C32 | H30 | 60.0° | 60.0° |
| C18 | C10 | C6 | C13 | 0.3° | 0.2° |
| C18 | C10 | C6 | F47 | 179.6° | 179.9° |
| C18 | C10 | C6 | H5 | 179.7° | 180.0° |
| C10 | C18 | C12 | H10 | 179.5° | 179.9° |
| C7 | C14 | C23 | O38 | 160.6° | 180.0° |
| C7 | C14 | C23 | N36 | 16.5° | 0.0° |
| C14 | C7 | C5 | H4 | 179.7° | 179.9° |
| C14 | C23 | O38 | N36 | 176.8° | 179.9° |
| C14 | C23 | N36 | C22 | 177.3° | 180.0° |
| C23 | C14 | C7 | H6 | 0.7° | 0.1° |
| C14 | C23 | N36 | H32 | 2.7° | 0.0° |
| C27 | N37 | C28 | C29 | 128.6° | 124.0° |
| C27 | N37 | C29 | C2 | 44.7° | 170.0° |
| N37 | C27 | H17 | H18 | 120.0° | 119.9° |
| N37 | C27 | H17 | H19 | 120.0° | 120.0° |
| N37 | C27 | H18 | H19 | 120.0° | 120.0° |
| C27 | N37 | C28 | H20 | 180.0° | 60.0° |
| C27 | N37 | C28 | H21 | 60.0° | 180.0° |
| C27 | N37 | C28 | H22 | 60.0° | 60.0° |
| C27 | N37 | C29 | H23 | 75.3° | 50.0° |
| C27 | N37 | C29 | H24 | 164.6° | 69.9° |
| C1 | C13 | C6 | C10 | 180.0° | 179.7° |
| C13 | C1 | C2 | C29 | 3.5° | 157.8° |
| C1 | C13 | C6 | H5 | 0.0° | 0.1° |
| C1 | C13 | C33 | H31 | 0.0° | 0.3° |
| C13 | C6 | C10 | H5 | 180.0° | 179.8° |
| C13 | C6 | C10 | F47 | 179.9° | 179.8° |
| C6 | C13 | C1 | C2 | 10.0° | 134.1° |
| C6 | C13 | C33 | H31 | 180.0° | 179.7° |
| C28 | N37 | C29 | C2 | 84.0° | 66.1° |
| C28 | N37 | C27 | H17 | 180.0° | 56.1° |
| C28 | N37 | C27 | H18 | 60.0° | 176.1° |
| C28 | N37 | C27 | H19 | 60.0° | 63.9° |
| N37 | C28 | H20 | H21 | 120.0° | 120.0° |
| N37 | C28 | H20 | H22 | 120.0° | 120.0° |
| N37 | C28 | H21 | H22 | 120.0° | 119.9° |
| C28 | N37 | C29 | H23 | 156.1° | 174.0° |
| C28 | N37 | C29 | H24 | 36.0° | 54.0° |
| F47 | C10 | C6 | H5 | 0.1° | 0.1° |
| C1 | C2 | C29 | N37 | 175.5° | 83.8° |
| C1 | C2 | C29 | H23 | 64.6° | 156.3° |
| C1 | C2 | C29 | H24 | 55.5° | 36.3° |
| O38 | C23 | N36 | C22 | 0.3° | 0.0° |
| O38 | C23 | N36 | H32 | 179.7° | 180.0° |
| C23 | N36 | C22 | H32 | 180.0° | 180.0° |
| C23 | N36 | C22 | N34 | 174.7° | 180.0° |
| C23 | N36 | C22 | S40 | 6.6° | 0.9° |
| N37 | C29 | C2 | H23 | 120.0° | 120.0° |
| N37 | C29 | C2 | H24 | 119.9° | 120.1° |
| C29 | N37 | C27 | H17 | 51.3° | 180.0° |
| C29 | N37 | C27 | H18 | 68.8° | 60.0° |
| C29 | N37 | C27 | H19 | 171.2° | 60.0° |
| C29 | N37 | C28 | H20 | 51.4° | 64.0° |
| C29 | N37 | C28 | H21 | 171.4° | 56.0° |
| C29 | N37 | C28 | H22 | 68.6° | 176.0° |
| N37 | C29 | H23 | H24 | 120.2° | 120.0° |
| C2 | C29 | H23 | H24 | 120.2° | 120.0° |
| N36 | C22 | N34 | S40 | 178.8° | 179.2° |
| N36 | C22 | N34 | C17 | 179.6° | 180.0° |
| N36 | C22 | S40 | C19 | 179.4° | 179.7° |
| N34 | C22 | S40 | C19 | 0.6° | 1.1° |
| C22 | N34 | C17 | C19 | 0.8° | 0.0° |
| C22 | N34 | C17 | C9 | 179.5° | 179.1° |
| N34 | C22 | N36 | H32 | 5.3° | 0.0° |
| S40 | C22 | N34 | C17 | 0.9° | 0.8° |
| C22 | S40 | C19 | C17 | 0.1° | 1.1° |
| C22 | S40 | C19 | C11 | 179.6° | 179.9° |
| S40 | C22 | N36 | H32 | 173.4° | 179.0° |
| N34 | C17 | C19 | S40 | 0.3° | 0.9° |
| N34 | C17 | C19 | C9 | 179.7° | 179.2° |
| N34 | C17 | C19 | C11 | 179.9° | 180.0° |
| N34 | C17 | C9 | C3 | 179.8° | 179.6° |
| N34 | C17 | C9 | H8 | 0.2° | 0.4° |
| S40 | C19 | C17 | C11 | 179.8° | 179.1° |
| S40 | C19 | C17 | C9 | 179.9° | 180.0° |
| S40 | C19 | C11 | C4 | 179.5° | 179.5° |
| S40 | C19 | C11 | H9 | 0.5° | 0.6° |
| C19 | C17 | C9 | C3 | 0.5° | 0.6° |
| C17 | C19 | C11 | C4 | 0.2° | 0.6° |
| C19 | C17 | C9 | H8 | 179.5° | 179.4° |
| C17 | C19 | C11 | H9 | 179.7° | 179.5° |
| C9 | C17 | C19 | C11 | 0.1° | 0.9° |
| C17 | C9 | C3 | H8 | 180.0° | 180.0° |
| C17 | C9 | C3 | C4 | 0.6° | 0.0° |
| C17 | C9 | C3 | H2 | 179.4° | 179.7° |
| C19 | C11 | C4 | H9 | 180.0° | 180.0° |
| C19 | C11 | C4 | C3 | 0.2° | 0.0° |
| C19 | C11 | C4 | H3 | 179.8° | 179.9° |
| C9 | C3 | C4 | C11 | 0.2° | 0.3° |
| C9 | C3 | C4 | H2 | 180.0° | 179.7° |
| C9 | C3 | C4 | H3 | 179.8° | 179.8° |
| C11 | C4 | C3 | H3 | 180.0° | 179.9° |
| C11 | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | C3 | C9 | H8 | 179.4° | 180.0° |
| C3 | C4 | C11 | H9 | 179.8° | 180.0° |
| H2 | C3 | C4 | H3 | 0.2° | 0.1° |
| H2 | C3 | C9 | H8 | 0.6° | 0.3° |
| H3 | C4 | C11 | H9 | 0.2° | 0.1° |
| H4 | C5 | C7 | H6 | 0.3° | 0.1° |
| H4 | C5 | C8 | H7 | 0.2° | 0.2° |
| H10 | C12 | C33 | H31 | 0.2° | 0.2° |
| H11 | C24 | C26 | H15 | 176.4° | 50.8° |
| H11 | C24 | C26 | H16 | 55.8° | 69.7° |
| H12 | C24 | C26 | H15 | 56.6° | 170.5° |
| H12 | C24 | C26 | H16 | 64.1° | 50.0° |
| H17 | C27 | H18 | H19 | 120.0° | 120.1° |
| H20 | C28 | H21 | H22 | 120.0° | 120.1° |
| H25 | C30 | C31 | H27 | 169.9° | 180.0° |
| H25 | C30 | C31 | H28 | 70.3° | 60.0° |
| H26 | C30 | C31 | H27 | 50.5° | 60.1° |
| H26 | C30 | C31 | H28 | 170.3° | 180.0° |
| H27 | C31 | C32 | H29 | 175.0° | 180.0° |
| H27 | C31 | C32 | H30 | 63.4° | 60.0° |
| H28 | C31 | C32 | H29 | 65.1° | 60.0° |
| H28 | C31 | C32 | H30 | 56.5° | NaN° |
