A1JCU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C52 | C51 | sing | 1.51Å | 1.49Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| S1 | C2 | sing | 1.75Å | 1.70Å | Aromatic |
| S1 | C3 | sing | 1.71Å | 1.77Å | Aromatic |
| C51 | N10 | doub | 1.31Å | 1.29Å | Aromatic |
| C51 | N11 | sing | 1.35Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.37Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| N10 | N9 | sing | 1.29Å | 1.43Å | Aromatic |
| C2 | C5 | doub | 1.32Å | 1.36Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C23 | N3 | sing | 1.48Å | 1.48Å | |
| N11 | C3 | sing | 1.40Å | 1.42Å | |
| N11 | C50 | sing | 1.36Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C24 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| N6 | N7 | doub | 1.29Å | 1.31Å | Aromatic |
| N6 | C20 | sing | 1.34Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.36Å | Aromatic |
| N7 | N2 | sing | 1.29Å | 1.35Å | Aromatic |
| N9 | C50 | doub | 1.30Å | 1.27Å | Aromatic |
| C5 | C4 | sing | 1.45Å | 1.46Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| O3 | C29 | doub | 1.22Å | 1.21Å | |
| C50 | C43 | sing | 1.51Å | 1.47Å | |
| N3 | C22 | sing | 1.46Å | 1.48Å | |
| N3 | C29 | sing | 1.34Å | 1.32Å | |
| C4 | C7 | sing | 1.48Å | 1.43Å | |
| N4 | C28 | sing | 1.32Å | 1.32Å | Aromatic |
| C20 | C21 | sing | 1.50Å | 1.51Å | |
| C20 | C19 | doub | 1.35Å | 1.35Å | Aromatic |
| C22 | C21 | sing | 1.52Å | 1.53Å | |
| C21 | C34 | sing | 1.52Å | 1.53Å | |
| C29 | C30 | sing | 1.50Å | 1.49Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | O2 | sing | 1.43Å | 1.44Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | O2 | sing | 1.43Å | 1.48Å | |
| C16 | C15 | sing | 1.51Å | 1.49Å | |
| N2 | C19 | sing | 1.35Å | 1.30Å | Aromatic |
| N2 | C18 | sing | 1.46Å | 1.44Å | |
| O1 | C15 | doub | 1.21Å | 1.18Å | |
| C32 | C33 | sing | 1.52Å | 1.52Å | |
| C32 | C31 | sing | 1.52Å | 1.52Å | |
| C10 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.48Å | |
| C7 | N8 | doub | 1.29Å | 1.30Å | |
| C43 | N8 | sing | 1.46Å | 1.46Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C15 | N1 | sing | 1.35Å | 1.32Å | |
| C33 | C34 | sing | 1.52Å | 1.55Å | |
| C8 | C42 | doub | 1.40Å | 1.41Å | Aromatic |
| C31 | C30 | sing | 1.53Å | 1.54Å | |
| C34 | N5 | sing | 1.46Å | 1.47Å | |
| C30 | N5 | sing | 1.46Å | 1.48Å | |
| C44 | C45 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.43Å | 1.44Å | |
| C11 | C41 | doub | 1.40Å | 1.42Å | Aromatic |
| N5 | S2 | sing | 1.66Å | 1.64Å | |
| N1 | C14 | sing | 1.46Å | 1.46Å | |
| C12 | C13 | trip | 1.17Å | 1.18Å | |
| C42 | C41 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.47Å | |
| C45 | O6 | doub | 1.21Å | 1.26Å | |
| C45 | O7 | sing | 1.34Å | 1.37Å | |
| S2 | C35 | sing | 1.76Å | 1.72Å | |
| S2 | O5 | doub | 1.42Å | 1.42Å | |
| S2 | O4 | doub | 1.42Å | 1.42Å | |
| CL2 | C39 | sing | 1.74Å | 1.69Å | |
| C40 | C35 | doub | 1.38Å | 1.37Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.35Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.38Å | Aromatic |
| C39 | C38 | doub | 1.38Å | 1.36Å | Aromatic |
| O7 | C46 | sing | 1.45Å | 1.50Å | |
| C36 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C38 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | CL1 | sing | 1.74Å | 1.75Å | |
| C46 | C48 | sing | 1.53Å | 1.56Å | |
| C46 | C47 | sing | 1.53Å | 1.53Å | |
| C46 | C49 | sing | 1.53Å | 1.53Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.10Å | 1.10Å | |
| C22 | H21 | sing | 1.10Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H28 | sing | 1.10Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H29 | sing | 1.10Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H35 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C38 | H37 | sing | 1.08Å | 1.08Å | |
| C40 | H38 | sing | 1.08Å | 1.08Å | |
| C41 | H39 | sing | 1.08Å | 1.08Å | |
| C42 | H40 | sing | 1.08Å | 1.08Å | |
| C43 | H41 | sing | 1.09Å | 1.10Å | |
| C44 | H42 | sing | 1.09Å | 1.10Å | |
| C44 | H43 | sing | 1.09Å | 1.10Å | |
| C47 | H46 | sing | 1.09Å | 1.10Å | |
| C47 | H44 | sing | 1.09Å | 1.10Å | |
| C47 | H45 | sing | 1.09Å | 1.10Å | |
| C48 | H47 | sing | 1.09Å | 1.10Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H49 | sing | 1.09Å | 1.10Å | |
| C49 | H51 | sing | 1.09Å | 1.10Å | |
| C49 | H52 | sing | 1.09Å | 1.10Å | |
| C49 | H50 | sing | 1.09Å | 1.10Å | |
| C52 | H54 | sing | 1.09Å | 1.10Å | |
| C52 | H55 | sing | 1.09Å | 1.10Å | |
| C52 | H53 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C52 | C51 | N10 | 125.8° | 126.6° |
| C52 | C51 | N11 | 128.4° | 126.7° |
| C51 | C52 | H54 | 109.5° | 109.5° |
| C51 | C52 | H55 | 109.5° | 109.4° |
| C51 | C52 | H53 | 109.5° | 109.5° |
| C1 | C2 | S1 | 111.4° | 124.6° |
| C1 | C2 | C5 | 139.4° | 124.7° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | S1 | C3 | 94.2° | 92.6° |
| S1 | C2 | C5 | 109.0° | 110.7° |
| S1 | C3 | N11 | 123.9° | 124.9° |
| S1 | C3 | C4 | 110.3° | 111.0° |
| N10 | C51 | N11 | 105.7° | 106.7° |
| C51 | N10 | N9 | 110.6° | 110.0° |
| C51 | N11 | C3 | 131.6° | 128.9° |
| C51 | N11 | C50 | 107.9° | 106.5° |
| C26 | C25 | C24 | 117.5° | 119.2° |
| C25 | C26 | C27 | 118.3° | 118.4° |
| C26 | C25 | H24 | 121.3° | 120.4° |
| C25 | C26 | H25 | 120.8° | 120.8° |
| C25 | C24 | C23 | 123.1° | 119.6° |
| C25 | C24 | N4 | 122.5° | 120.7° |
| C24 | C25 | H24 | 121.3° | 120.4° |
| C26 | C27 | C28 | 121.5° | 119.2° |
| C27 | C26 | H25 | 120.9° | 120.8° |
| C26 | C27 | H26 | 119.2° | 120.4° |
| N10 | N9 | C50 | 106.7° | 109.7° |
| C2 | C5 | C4 | 118.4° | 114.0° |
| C2 | C5 | C6 | 123.9° | 123.0° |
| C24 | C23 | N3 | 110.2° | 109.5° |
| C23 | C24 | N4 | 114.3° | 119.6° |
| C24 | C23 | H23 | 109.3° | 109.5° |
| C24 | C23 | H22 | 109.3° | 109.5° |
| C23 | N3 | C22 | 113.8° | 118.3° |
| C23 | N3 | C29 | 120.8° | 117.5° |
| N3 | C23 | H23 | 109.3° | 109.5° |
| N3 | C23 | H22 | 109.3° | 109.5° |
| C3 | N11 | C50 | 120.1° | 124.5° |
| N11 | C3 | C4 | 125.2° | 124.1° |
| N11 | C50 | N9 | 109.0° | 107.1° |
| N11 | C50 | C43 | 125.4° | 125.1° |
| C3 | C4 | C5 | 106.8° | 111.7° |
| C3 | C4 | C7 | 125.5° | 124.8° |
| C24 | N4 | C28 | 118.6° | 121.8° |
| N7 | N6 | C20 | 105.6° | 108.9° |
| N6 | N7 | N2 | 107.6° | 110.2° |
| N6 | C20 | C21 | 129.7° | 126.8° |
| N6 | C20 | C19 | 109.7° | 106.5° |
| C27 | C28 | N4 | 121.1° | 120.7° |
| C28 | C27 | H26 | 119.2° | 120.4° |
| C27 | C28 | H27 | 119.5° | 119.6° |
| N7 | N2 | C19 | 112.5° | 108.2° |
| N7 | N2 | C18 | 122.6° | 125.9° |
| N9 | C50 | C43 | 125.3° | 127.8° |
| C4 | C5 | C6 | 117.6° | 123.0° |
| C5 | C4 | C7 | 127.6° | 123.5° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| O3 | C29 | N3 | 119.3° | 118.4° |
| O3 | C29 | C30 | 124.8° | 119.2° |
| C50 | C43 | N8 | 113.1° | 109.2° |
| C50 | C43 | C44 | 108.5° | 109.5° |
| C50 | C43 | H41 | 106.7° | 109.6° |
| C22 | N3 | C29 | 125.3° | 124.1° |
| N3 | C22 | C21 | 117.9° | 112.2° |
| N3 | C22 | H21 | 107.3° | 108.4° |
| N3 | C22 | H20 | 107.3° | 110.3° |
| N3 | C29 | C30 | 115.8° | 122.5° |
| C4 | C7 | C8 | 118.3° | 117.0° |
| C4 | C7 | N8 | 122.1° | 126.0° |
| N4 | C28 | H27 | 119.4° | 119.7° |
| C21 | C20 | C19 | 120.6° | 126.8° |
| C20 | C21 | C22 | 110.2° | 110.7° |
| C20 | C21 | C34 | 117.8° | 109.9° |
| C20 | C21 | H19 | 107.8° | 108.2° |
| C20 | C19 | N2 | 104.5° | 106.2° |
| C20 | C19 | H18 | 127.8° | 126.9° |
| C22 | C21 | C34 | 105.5° | 111.1° |
| C22 | C21 | H19 | 107.5° | 108.6° |
| C21 | C22 | H21 | 107.3° | 108.5° |
| C21 | C22 | H20 | 107.4° | 110.0° |
| C21 | C34 | C33 | 113.8° | 111.9° |
| C21 | C34 | N5 | 109.4° | 111.6° |
| C34 | C21 | H19 | 107.5° | 108.3° |
| C21 | C34 | H35 | 106.9° | 107.5° |
| C29 | C30 | C31 | 106.6° | 109.6° |
| C29 | C30 | N5 | 120.2° | 110.1° |
| C29 | C30 | H28 | 106.7° | 109.3° |
| C10 | C9 | C8 | 120.1° | 120.0° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C10 | C9 | H7 | 119.9° | 120.0° |
| C9 | C10 | H8 | 119.7° | 120.0° |
| C9 | C8 | C7 | 120.9° | 120.0° |
| C9 | C8 | C42 | 119.7° | 120.0° |
| C8 | C9 | H7 | 120.0° | 120.0° |
| O2 | C17 | C18 | 115.2° | 109.5° |
| C17 | O2 | C16 | 111.4° | 114.0° |
| O2 | C17 | H14 | 108.0° | 109.5° |
| O2 | C17 | H15 | 108.0° | 109.5° |
| C17 | C18 | N2 | 111.6° | 109.5° |
| C18 | C17 | H14 | 108.0° | 109.4° |
| C18 | C17 | H15 | 108.0° | 109.4° |
| C17 | C18 | H16 | 109.0° | 109.5° |
| C17 | C18 | H17 | 109.0° | 109.4° |
| O2 | C16 | C15 | 110.2° | 109.5° |
| O2 | C16 | H13 | 109.3° | 109.5° |
| O2 | C16 | H12 | 109.3° | 109.4° |
| C16 | C15 | O1 | 118.8° | 120.0° |
| C16 | C15 | N1 | 115.3° | 120.0° |
| C15 | C16 | H13 | 109.3° | 109.5° |
| C15 | C16 | H12 | 109.3° | 109.5° |
| C19 | N2 | C18 | 124.8° | 125.9° |
| N2 | C19 | H18 | 127.8° | 126.9° |
| N2 | C18 | H16 | 108.9° | 109.5° |
| N2 | C18 | H17 | 108.9° | 109.4° |
| O1 | C15 | N1 | 125.9° | 120.0° |
| C33 | C32 | C31 | 108.1° | 111.6° |
| C32 | C33 | C34 | 113.3° | 111.3° |
| C33 | C32 | H32 | 109.8° | 109.0° |
| C33 | C32 | H31 | 109.8° | 109.1° |
| C32 | C33 | H33 | 108.5° | 109.3° |
| C32 | C33 | H34 | 108.5° | 109.0° |
| C32 | C31 | C30 | 114.3° | 110.7° |
| C32 | C31 | H30 | 108.2° | 110.1° |
| C32 | C31 | H29 | 108.3° | 108.6° |
| C31 | C32 | H32 | 109.8° | 109.1° |
| C31 | C32 | H31 | 109.8° | 109.1° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C10 | C11 | C41 | 118.5° | 120.0° |
| C11 | C10 | H8 | 119.6° | 120.0° |
| C8 | C7 | N8 | 118.8° | 117.0° |
| C7 | C8 | C42 | 118.8° | 120.0° |
| C7 | N8 | C43 | 125.0° | 122.4° |
| N8 | C43 | C44 | 115.2° | 109.5° |
| N8 | C43 | H41 | 106.8° | 109.5° |
| C43 | C44 | C45 | 110.5° | 109.5° |
| C44 | C43 | H41 | 106.1° | 109.5° |
| C43 | C44 | H42 | 109.2° | 109.5° |
| C43 | C44 | H43 | 109.2° | 109.5° |
| C15 | N1 | C14 | 123.7° | 120.0° |
| C15 | N1 | H11 | 118.2° | 120.0° |
| C33 | C34 | N5 | 112.2° | 110.8° |
| C34 | C33 | H33 | 108.5° | 109.4° |
| C34 | C33 | H34 | 108.5° | 109.0° |
| C33 | C34 | H35 | 106.6° | 107.4° |
| C8 | C42 | C41 | 120.0° | 120.0° |
| C8 | C42 | H40 | 120.0° | 120.0° |
| C31 | C30 | N5 | 109.4° | 109.8° |
| C31 | C30 | H28 | 106.2° | 109.1° |
| C30 | C31 | H30 | 108.2° | 110.4° |
| C30 | C31 | H29 | 108.2° | 108.8° |
| C34 | N5 | C30 | 116.1° | 120.0° |
| C34 | N5 | S2 | 112.3° | 120.0° |
| N5 | C34 | H35 | 107.5° | 107.4° |
| C30 | N5 | S2 | 118.1° | 120.0° |
| N5 | C30 | H28 | 106.9° | 108.9° |
| C44 | C45 | O6 | 124.9° | 120.0° |
| C44 | C45 | O7 | 109.4° | 120.0° |
| C45 | C44 | H42 | 109.2° | 109.4° |
| C45 | C44 | H43 | 109.2° | 109.5° |
| C12 | C11 | C41 | 120.5° | 120.0° |
| C11 | C12 | C13 | 176.3° | 179.9° |
| C11 | C41 | C42 | 120.5° | 120.0° |
| C11 | C41 | H39 | 119.8° | 120.0° |
| N5 | S2 | C35 | 101.5° | 107.2° |
| N5 | S2 | O5 | 103.2° | 106.4° |
| N5 | S2 | O4 | 112.6° | 106.4° |
| N1 | C14 | C13 | 118.3° | 109.5° |
| N1 | C14 | H10 | 107.2° | 109.5° |
| N1 | C14 | H9 | 107.2° | 109.5° |
| C14 | N1 | H11 | 118.1° | 120.0° |
| C12 | C13 | C14 | 177.6° | 180.0° |
| C42 | C41 | H39 | 119.8° | 120.0° |
| C41 | C42 | H40 | 120.0° | 120.0° |
| C13 | C14 | H10 | 107.2° | 109.4° |
| C13 | C14 | H9 | 107.2° | 109.5° |
| O6 | C45 | O7 | 125.2° | 120.0° |
| C45 | O7 | C46 | 127.2° | 117.0° |
| C35 | S2 | O5 | 112.9° | 106.4° |
| C35 | S2 | O4 | 107.0° | 106.4° |
| S2 | C35 | C40 | 120.0° | 120.0° |
| S2 | C35 | C36 | 118.8° | 120.0° |
| O5 | S2 | O4 | 118.5° | 123.1° |
| CL2 | C39 | C40 | 116.7° | 120.0° |
| CL2 | C39 | C38 | 120.4° | 120.0° |
| C35 | C40 | C39 | 119.1° | 120.0° |
| C40 | C35 | C36 | 121.1° | 120.0° |
| C35 | C40 | H38 | 120.4° | 120.0° |
| C40 | C39 | C38 | 122.8° | 120.0° |
| C39 | C40 | H38 | 120.4° | 120.0° |
| C35 | C36 | C37 | 118.0° | 120.0° |
| C35 | C36 | H36 | 121.0° | 120.0° |
| C39 | C38 | C37 | 117.2° | 120.0° |
| C39 | C38 | H37 | 121.4° | 120.0° |
| O7 | C46 | C48 | 105.6° | 109.5° |
| O7 | C46 | C47 | 102.3° | 109.5° |
| O7 | C46 | C49 | 116.9° | 109.5° |
| C36 | C37 | C38 | 121.7° | 120.0° |
| C36 | C37 | CL1 | 118.3° | 120.0° |
| C37 | C36 | H36 | 121.0° | 120.0° |
| C38 | C37 | CL1 | 120.0° | 120.0° |
| C37 | C38 | H37 | 121.4° | 120.0° |
| C48 | C46 | C47 | 110.1° | 109.4° |
| C48 | C46 | C49 | 112.5° | 109.4° |
| C46 | C48 | H47 | 109.5° | 109.4° |
| C46 | C48 | H48 | 109.5° | 109.5° |
| C46 | C48 | H49 | 109.5° | 109.5° |
| C47 | C46 | C49 | 108.9° | 109.4° |
| C46 | C47 | H46 | 109.5° | 109.5° |
| C46 | C47 | H44 | 109.5° | 109.5° |
| C46 | C47 | H45 | 109.5° | 109.5° |
| C46 | C49 | H51 | 109.5° | 109.4° |
| C46 | C49 | H52 | 109.4° | 109.5° |
| C46 | C49 | H50 | 109.5° | 109.4° |
| H10 | C14 | H9 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.4° |
| H4 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H13 | C16 | H12 | 109.5° | 109.4° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.4° | 109.5° |
| H21 | C22 | H20 | 109.5° | 107.2° |
| H23 | C23 | H22 | 109.5° | 109.5° |
| H30 | C31 | H29 | 109.5° | 108.2° |
| H32 | C32 | H31 | 109.5° | 108.9° |
| H33 | C33 | H34 | 109.5° | 108.8° |
| H42 | C44 | H43 | 109.5° | 109.5° |
| H46 | C47 | H44 | 109.4° | 109.5° |
| H46 | C47 | H45 | 109.5° | 109.5° |
| H44 | C47 | H45 | 109.5° | 109.4° |
| H47 | C48 | H48 | 109.5° | 109.5° |
| H47 | C48 | H49 | 109.4° | 109.4° |
| H48 | C48 | H49 | 109.5° | 109.5° |
| H51 | C49 | H52 | 109.5° | 109.5° |
| H51 | C49 | H50 | 109.5° | 109.5° |
| H52 | C49 | H50 | 109.5° | 109.5° |
| H54 | C52 | H55 | 109.5° | 109.4° |
| H54 | C52 | H53 | 109.4° | 109.5° |
| H55 | C52 | H53 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C52 | C51 | N10 | N11 | 177.7° | 179.9° |
| C52 | C51 | N10 | N9 | 178.8° | 179.8° |
| C52 | C51 | N11 | C3 | 6.9° | 0.9° |
| C52 | C51 | N11 | C50 | 179.0° | 179.5° |
| C51 | C52 | H54 | H55 | 120.0° | 120.0° |
| C51 | C52 | H54 | H53 | 120.0° | 120.1° |
| C51 | C52 | H55 | H53 | 120.0° | 120.0° |
| C1 | C2 | S1 | C5 | 176.4° | 179.9° |
| C1 | C2 | S1 | C3 | 172.7° | 179.3° |
| C1 | C2 | C5 | C4 | 172.7° | 179.8° |
| C1 | C2 | C5 | C6 | 11.7° | 0.2° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.1° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | S1 | C3 | N11 | 178.9° | 176.9° |
| C2 | S1 | C3 | C4 | 7.3° | 1.4° |
| S1 | C2 | C5 | C4 | 12.5° | 0.3° |
| S1 | C2 | C5 | C6 | 163.1° | 179.8° |
| S1 | C2 | C1 | H2 | 0.0° | 90.0° |
| S1 | C2 | C1 | H3 | 120.0° | 29.9° |
| S1 | C2 | C1 | H1 | 120.0° | 149.9° |
| S1 | C3 | N11 | C51 | 35.8° | 35.1° |
| C3 | S1 | C2 | C5 | 10.9° | 0.6° |
| S1 | C3 | N11 | C4 | 170.4° | 178.1° |
| S1 | C3 | N11 | C50 | 135.5° | 144.3° |
| S1 | C3 | C4 | C5 | 1.6° | 1.8° |
| S1 | C3 | C4 | C7 | 174.1° | 177.8° |
| N10 | C51 | N11 | C3 | 175.5° | 179.0° |
| N10 | C51 | N11 | C50 | 3.4° | 0.5° |
| C51 | N10 | N9 | C50 | 2.4° | 0.1° |
| N10 | C51 | C52 | H54 | 0.0° | 90.0° |
| N10 | C51 | C52 | H55 | 120.0° | 150.1° |
| N10 | C51 | C52 | H53 | 120.0° | 30.1° |
| N11 | C51 | N10 | N9 | 3.5° | 0.3° |
| C51 | N11 | C3 | C50 | 171.3° | 179.5° |
| C51 | N11 | C3 | C4 | 153.8° | 146.8° |
| C51 | N11 | C50 | N9 | 2.0° | 0.6° |
| C51 | N11 | C50 | C43 | 172.4° | 179.2° |
| N11 | C51 | C52 | H54 | 177.1° | 90.0° |
| N11 | C51 | C52 | H55 | 57.1° | 30.0° |
| N11 | C51 | C52 | H53 | 62.9° | 150.0° |
| C26 | C25 | C24 | H24 | 180.0° | 179.9° |
| C25 | C26 | C27 | H25 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 177.2° | 180.0° |
| C26 | C25 | C24 | N4 | 5.6° | 0.2° |
| C25 | C26 | C27 | C28 | 3.4° | 0.0° |
| C25 | C26 | C27 | H26 | 176.6° | 180.0° |
| C24 | C25 | C26 | C27 | 2.8° | 0.0° |
| C25 | C24 | C23 | N4 | 177.4° | 179.8° |
| C25 | C24 | C23 | N3 | 124.1° | 120.2° |
| C25 | C24 | N4 | C28 | 2.0° | 0.5° |
| C25 | C24 | C23 | H23 | 3.9° | 0.2° |
| C25 | C24 | C23 | H22 | 115.8° | 119.8° |
| C24 | C25 | C26 | H25 | 177.2° | 180.0° |
| C26 | C27 | C28 | H26 | 180.0° | 179.9° |
| C26 | C27 | C28 | N4 | 7.3° | 0.3° |
| C27 | C26 | C25 | H24 | 177.2° | 180.0° |
| C26 | C27 | C28 | H27 | 172.7° | 180.0° |
| N10 | N9 | C50 | N11 | 0.1° | 0.5° |
| N10 | N9 | C50 | C43 | 174.5° | 179.3° |
| C2 | C5 | C4 | C3 | 7.0° | 1.4° |
| C2 | C5 | C4 | C6 | 175.8° | 179.9° |
| C2 | C5 | C4 | C7 | 177.4° | 178.3° |
| C2 | C5 | C6 | H4 | 92.5° | 93.4° |
| C2 | C5 | C6 | H5 | 147.5° | 26.6° |
| C2 | C5 | C6 | H6 | 27.5° | 146.5° |
| C5 | C2 | C1 | H2 | 174.7° | 90.1° |
| C5 | C2 | C1 | H3 | 65.3° | 150.0° |
| C5 | C2 | C1 | H1 | 54.7° | 30.0° |
| C24 | C23 | N3 | H23 | 120.1° | 120.0° |
| C24 | C23 | N3 | H22 | 120.1° | 120.0° |
| C24 | C23 | N3 | C22 | 39.6° | 53.9° |
| C24 | C23 | N3 | C29 | 138.8° | 127.1° |
| C23 | C24 | N4 | C28 | 179.5° | 179.7° |
| C24 | C23 | H23 | H22 | 119.6° | 120.0° |
| C23 | C24 | C25 | H24 | 2.8° | 0.1° |
| N3 | C23 | C24 | N4 | 53.4° | 60.0° |
| C23 | N3 | C29 | O3 | 15.7° | 0.6° |
| C23 | N3 | C22 | C29 | 178.3° | 178.9° |
| C23 | N3 | C22 | C21 | 121.3° | 116.3° |
| C23 | N3 | C29 | C30 | 168.9° | 179.3° |
| C23 | N3 | C22 | H21 | 117.5° | 3.5° |
| C23 | N3 | C22 | H20 | 0.1° | 120.7° |
| N3 | C23 | H23 | H22 | 119.7° | 120.0° |
| C3 | N11 | C50 | N9 | 175.2° | 179.0° |
| N11 | C3 | C4 | C5 | 173.1° | 176.5° |
| C3 | N11 | C50 | C43 | 0.8° | 1.3° |
| N11 | C3 | C4 | C7 | 2.6° | 3.9° |
| C50 | N11 | C3 | C4 | 34.9° | 33.7° |
| N11 | C50 | N9 | C43 | 174.4° | 179.8° |
| N11 | C50 | C43 | N8 | 60.0° | 59.5° |
| N11 | C50 | C43 | C44 | 171.0° | 60.4° |
| N11 | C50 | C43 | H41 | 57.1° | 179.5° |
| C3 | C4 | C5 | C7 | 175.6° | 179.7° |
| C3 | C4 | C5 | C6 | 168.8° | 178.7° |
| C3 | C4 | C7 | C8 | 125.8° | 142.3° |
| C3 | C4 | C7 | N8 | 43.9° | 37.8° |
| C24 | N4 | C28 | C27 | 4.4° | 0.5° |
| N4 | C24 | C23 | H23 | 173.5° | 180.0° |
| N4 | C24 | C23 | H22 | 66.7° | 60.0° |
| N4 | C24 | C25 | H24 | 174.4° | 179.7° |
| C24 | N4 | C28 | H27 | 175.6° | 179.7° |
| N7 | N6 | C20 | C21 | 180.0° | 179.7° |
| N7 | N6 | C20 | C19 | 0.2° | 0.3° |
| N6 | N7 | N2 | C19 | 4.1° | 0.5° |
| N6 | N7 | N2 | C18 | 179.2° | 179.8° |
| C20 | N6 | N7 | N2 | 2.4° | 0.5° |
| N6 | C20 | C21 | C19 | 179.7° | 180.0° |
| N6 | C20 | C21 | C22 | 75.0° | 54.7° |
| N6 | C20 | C21 | C34 | 163.8° | 68.4° |
| N6 | C20 | C19 | N2 | 2.1° | 0.0° |
| N6 | C20 | C19 | H18 | 177.9° | 180.0° |
| N6 | C20 | C21 | H19 | 42.0° | 173.6° |
| C27 | C28 | N4 | H27 | 180.0° | 179.7° |
| C28 | C27 | C26 | H25 | 176.6° | 180.0° |
| N7 | N2 | C19 | C20 | 3.8° | 0.3° |
| N7 | N2 | C18 | C17 | 28.1° | 91.1° |
| N7 | N2 | C19 | C18 | 175.0° | 179.7° |
| N7 | N2 | C18 | H16 | 92.2° | 28.9° |
| N7 | N2 | C18 | H17 | 148.4° | 149.0° |
| N7 | N2 | C19 | H18 | 176.3° | 179.7° |
| N9 | C50 | C43 | N8 | 126.5° | 120.2° |
| N9 | C50 | C43 | C44 | 2.5° | 119.9° |
| N9 | C50 | C43 | H41 | 116.4° | 0.2° |
| C5 | C4 | C7 | C8 | 59.4° | 37.3° |
| C5 | C4 | C7 | N8 | 130.9° | 142.6° |
| C4 | C5 | C6 | H4 | 92.0° | 86.5° |
| C4 | C5 | C6 | H5 | 28.1° | 153.5° |
| C4 | C5 | C6 | H6 | 148.1° | 33.6° |
| C6 | C5 | C4 | C7 | 6.8° | 1.7° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H6 | 120.0° | 120.0° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| O3 | C29 | N3 | C22 | 166.2° | 179.5° |
| O3 | C29 | N3 | C30 | 175.4° | 180.0° |
| O3 | C29 | C30 | C31 | 47.6° | 118.1° |
| O3 | C29 | C30 | N5 | 172.7° | 121.0° |
| O3 | C29 | C30 | H28 | 65.6° | 1.4° |
| C50 | C43 | N8 | C7 | 55.4° | 62.3° |
| C50 | C43 | N8 | C44 | 125.6° | 119.9° |
| C50 | C43 | N8 | H41 | 117.0° | 120.0° |
| C50 | C43 | C44 | H41 | 114.3° | 120.2° |
| C50 | C43 | C44 | C45 | 167.0° | 175.3° |
| C50 | C43 | C44 | H42 | 46.9° | 64.7° |
| C50 | C43 | C44 | H43 | 72.8° | 55.3° |
| N3 | C22 | C21 | C20 | 150.8° | 41.3° |
| N3 | C22 | C21 | H21 | 121.2° | 119.8° |
| N3 | C22 | C21 | H20 | 121.2° | 123.2° |
| N3 | C22 | C21 | C34 | 81.0° | 81.1° |
| C22 | N3 | C29 | C30 | 9.2° | 0.4° |
| N3 | C22 | C21 | H19 | 33.5° | 159.9° |
| N3 | C22 | H21 | H20 | 116.2° | 119.1° |
| C22 | N3 | C23 | H23 | 80.5° | 173.9° |
| C22 | N3 | C23 | H22 | 159.7° | 66.0° |
| C29 | N3 | C22 | C21 | 60.5° | 64.8° |
| N3 | C29 | C30 | C31 | 127.5° | 61.8° |
| N3 | C29 | C30 | N5 | 2.4° | 59.1° |
| C29 | N3 | C22 | H21 | 60.7° | 175.3° |
| C29 | N3 | C22 | H20 | 178.3° | 58.2° |
| C29 | N3 | C23 | H23 | 101.1° | 7.1° |
| C29 | N3 | C23 | H22 | 18.7° | 112.9° |
| N3 | C29 | C30 | H28 | 119.3° | 178.7° |
| C4 | C7 | C8 | C9 | 32.5° | 151.5° |
| C4 | C7 | C8 | N8 | 170.1° | 180.0° |
| C4 | C7 | N8 | C43 | 7.9° | 4.6° |
| C4 | C7 | C8 | C42 | 156.2° | 28.7° |
| N4 | C28 | C27 | H26 | 172.7° | 179.8° |
| C20 | C21 | C22 | C34 | 128.2° | 122.4° |
| C20 | C21 | C22 | H19 | 117.3° | 118.7° |
| C20 | C21 | C34 | H19 | 122.0° | 118.0° |
| C21 | C20 | C19 | N2 | 177.6° | 180.0° |
| C20 | C21 | C34 | C33 | 105.4° | 178.5° |
| C20 | C21 | C34 | N5 | 128.1° | 56.7° |
| C21 | C20 | C19 | H18 | 2.4° | 0.0° |
| C20 | C21 | C22 | H21 | 88.0° | 78.5° |
| C20 | C21 | C22 | H20 | 29.6° | 164.5° |
| C20 | C21 | C34 | H35 | 11.9° | 60.8° |
| C19 | C20 | C21 | C22 | 105.3° | 125.3° |
| C19 | C20 | C21 | C34 | 15.9° | 111.5° |
| C20 | C19 | N2 | H18 | 180.0° | 180.0° |
| C20 | C19 | N2 | C18 | 178.7° | 180.0° |
| C19 | C20 | C21 | H19 | 137.7° | 6.5° |
| C22 | C21 | C34 | H19 | 114.5° | 119.1° |
| C22 | C21 | C34 | C33 | 131.0° | 58.6° |
| C22 | C21 | C34 | N5 | 4.6° | 66.2° |
| C21 | C22 | H21 | H20 | 116.2° | 118.7° |
| C22 | C21 | C34 | H35 | 111.6° | 176.3° |
| C21 | C34 | C33 | C32 | 75.3° | 118.2° |
| C21 | C34 | C33 | N5 | 125.0° | 125.2° |
| C21 | C34 | C33 | H35 | 117.6° | 117.7° |
| C21 | C34 | N5 | H35 | 115.7° | 117.6° |
| C21 | C34 | N5 | C30 | 77.8° | 70.1° |
| C21 | C34 | N5 | S2 | 142.1° | 110.2° |
| C34 | C21 | C22 | H21 | 40.2° | 159.1° |
| C34 | C21 | C22 | H20 | 157.8° | 42.1° |
| C21 | C34 | C33 | H33 | 45.3° | 2.7° |
| C21 | C34 | C33 | H34 | 164.1° | 121.6° |
| C29 | C30 | C31 | C32 | 76.1° | 139.0° |
| C29 | C30 | C31 | N5 | 131.5° | 121.1° |
| C29 | C30 | C31 | H28 | 113.5° | 119.6° |
| C29 | C30 | N5 | C34 | 72.4° | 79.8° |
| C29 | C30 | N5 | H28 | 121.6° | 119.8° |
| C29 | C30 | N5 | S2 | 149.8° | 100.5° |
| C29 | C30 | C31 | H30 | 163.2° | 16.8° |
| C29 | C30 | C31 | H29 | 44.6° | 101.8° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 179.1° | 180.0° |
| C10 | C9 | C8 | C42 | 7.9° | 0.2° |
| C9 | C10 | C11 | C12 | 178.6° | 180.0° |
| C9 | C10 | C11 | C41 | 5.5° | 0.3° |
| C8 | C9 | C10 | C11 | 8.2° | 0.0° |
| C9 | C8 | C7 | C42 | 171.3° | 179.8° |
| C9 | C8 | C7 | N8 | 137.6° | 28.5° |
| C9 | C8 | C42 | C41 | 4.8° | 0.2° |
| C8 | C9 | C10 | H8 | 171.8° | 180.0° |
| C9 | C8 | C42 | H40 | 175.2° | 180.0° |
| O2 | C17 | C18 | H14 | 120.8° | 120.0° |
| O2 | C17 | C18 | H15 | 120.8° | 120.0° |
| C17 | O2 | C16 | C15 | 179.1° | 180.0° |
| O2 | C17 | C18 | N2 | 179.6° | 85.2° |
| C17 | O2 | C16 | H13 | 59.0° | 60.0° |
| C17 | O2 | C16 | H12 | 60.8° | 60.0° |
| O2 | C17 | H14 | H15 | 117.4° | 120.0° |
| O2 | C17 | C18 | H16 | 59.3° | 154.8° |
| O2 | C17 | C18 | H17 | 60.1° | 34.8° |
| C18 | C17 | O2 | C16 | 141.5° | 180.0° |
| C17 | C18 | N2 | C19 | 157.4° | 89.2° |
| C17 | C18 | N2 | H16 | 120.3° | 120.0° |
| C17 | C18 | N2 | H17 | 120.3° | 119.9° |
| C18 | C17 | H14 | H15 | 117.4° | 120.0° |
| C17 | C18 | H16 | H17 | 119.1° | 120.0° |
| O2 | C16 | C15 | H13 | 120.1° | 120.0° |
| O2 | C16 | C15 | H12 | 120.1° | 120.0° |
| O2 | C16 | C15 | O1 | 147.4° | 0.0° |
| O2 | C16 | C15 | N1 | 32.1° | 180.0° |
| O2 | C16 | H13 | H12 | 119.7° | 119.9° |
| C16 | O2 | C17 | H14 | 20.7° | 60.0° |
| C16 | O2 | C17 | H15 | 97.7° | 60.0° |
| C16 | C15 | O1 | N1 | 179.5° | 180.0° |
| C16 | C15 | N1 | C14 | 172.1° | 180.0° |
| C16 | C15 | N1 | H11 | 7.9° | 0.1° |
| C15 | C16 | H13 | H12 | 119.7° | 120.0° |
| C19 | N2 | C18 | H16 | 82.3° | 150.8° |
| C19 | N2 | C18 | H17 | 37.1° | 30.7° |
| N2 | C18 | C17 | H14 | 59.6° | 154.9° |
| N2 | C18 | C17 | H15 | 58.8° | 34.9° |
| N2 | C18 | H16 | H17 | 119.0° | 120.0° |
| C18 | N2 | C19 | H18 | 1.3° | 0.0° |
| O1 | C15 | N1 | C14 | 7.4° | 0.0° |
| O1 | C15 | N1 | H11 | 172.6° | 180.0° |
| O1 | C15 | C16 | H13 | 27.3° | 120.0° |
| O1 | C15 | C16 | H12 | 92.5° | 120.0° |
| C33 | C32 | C31 | H32 | 119.8° | 120.5° |
| C33 | C32 | C31 | H31 | 119.8° | 120.7° |
| C32 | C33 | C34 | H33 | 120.6° | 120.9° |
| C32 | C33 | C34 | H34 | 120.6° | 120.2° |
| C33 | C32 | C31 | C30 | 56.2° | 61.9° |
| C32 | C33 | C34 | N5 | 49.6° | 7.1° |
| C33 | C32 | C31 | H30 | 64.5° | 60.4° |
| C33 | C32 | C31 | H29 | 176.9° | 178.7° |
| C33 | C32 | H32 | H31 | 120.6° | 118.9° |
| C32 | C33 | H33 | H34 | 118.3° | 118.9° |
| C32 | C33 | C34 | H35 | 167.1° | 124.1° |
| C31 | C32 | C33 | C34 | 52.2° | 47.7° |
| C32 | C31 | C30 | H30 | 120.7° | 122.1° |
| C32 | C31 | C30 | H29 | 120.7° | 119.3° |
| C32 | C31 | C30 | N5 | 55.4° | 17.9° |
| C32 | C31 | C30 | H28 | 170.4° | 101.4° |
| C32 | C31 | H30 | H29 | 117.8° | 118.5° |
| C31 | C32 | H32 | H31 | 120.6° | 119.0° |
| C31 | C32 | C33 | H33 | 172.7° | 73.3° |
| C31 | C32 | C33 | H34 | 68.4° | 167.9° |
| C10 | C11 | C12 | C41 | 175.8° | 179.7° |
| C10 | C11 | C12 | C13 | 91.9° | 2.5° |
| C10 | C11 | C41 | C42 | 2.4° | 0.3° |
| C11 | C10 | C9 | H7 | 171.8° | 180.0° |
| C10 | C11 | C41 | H39 | 177.6° | 179.7° |
| C8 | C7 | N8 | C43 | 161.8° | 175.4° |
| C7 | C8 | C42 | C41 | 176.2° | 180.0° |
| C7 | C8 | C9 | H7 | 0.9° | 0.0° |
| C7 | C8 | C42 | H40 | 3.8° | 0.2° |
| C7 | N8 | C43 | C44 | 179.1° | 57.6° |
| N8 | C7 | C8 | C42 | 33.7° | 151.3° |
| C7 | N8 | C43 | H41 | 61.6° | 177.7° |
| N8 | C43 | C44 | H41 | 117.9° | 120.1° |
| N8 | C43 | C44 | C45 | 39.2° | 65.0° |
| N8 | C43 | C44 | H42 | 81.0° | 55.0° |
| N8 | C43 | C44 | H43 | 159.3° | 175.0° |
| C43 | C44 | C45 | H42 | 120.2° | 120.0° |
| C43 | C44 | C45 | H43 | 120.1° | 120.0° |
| C43 | C44 | C45 | O6 | 0.8° | 0.0° |
| C43 | C44 | C45 | O7 | 173.2° | 180.0° |
| C43 | C44 | H42 | H43 | 119.5° | 120.0° |
| C15 | N1 | C14 | H11 | 180.0° | 179.9° |
| C15 | N1 | C14 | C13 | 66.5° | 180.0° |
| C15 | N1 | C14 | H10 | 54.7° | 60.0° |
| C15 | N1 | C14 | H9 | 172.2° | 60.0° |
| N1 | C15 | C16 | H13 | 152.2° | 60.0° |
| N1 | C15 | C16 | H12 | 88.0° | 60.0° |
| C33 | C34 | N5 | H35 | 116.9° | 117.0° |
| C33 | C34 | N5 | C30 | 49.5° | 55.3° |
| C33 | C34 | N5 | S2 | 90.6° | 124.4° |
| C33 | C34 | C21 | H19 | 16.5° | 60.5° |
| C34 | C33 | C32 | H32 | 172.0° | 168.2° |
| C34 | C33 | C32 | H31 | 67.6° | 73.0° |
| C34 | C33 | H33 | H34 | 118.2° | 119.0° |
| C8 | C42 | C41 | C11 | 2.2° | 0.0° |
| C8 | C42 | C41 | H40 | 180.0° | 179.8° |
| C42 | C8 | C9 | H7 | 172.2° | 179.8° |
| C8 | C42 | C41 | H39 | 177.8° | 180.0° |
| C31 | C30 | N5 | C34 | 51.4° | 41.0° |
| C31 | C30 | N5 | H28 | 114.6° | 119.4° |
| C31 | C30 | N5 | S2 | 86.4° | 138.7° |
| C30 | C31 | H30 | H29 | 117.8° | 119.0° |
| C30 | C31 | C32 | H32 | 176.0° | 177.6° |
| C30 | C31 | C32 | H31 | 63.6° | 58.7° |
| C34 | N5 | C30 | S2 | 137.8° | 179.7° |
| C34 | N5 | S2 | C35 | 89.1° | 104.1° |
| C34 | N5 | S2 | O5 | 153.8° | 142.3° |
| C34 | N5 | S2 | O4 | 24.9° | 9.4° |
| N5 | C34 | C21 | H19 | 109.9° | 174.7° |
| C34 | N5 | C30 | H28 | 166.0° | 160.4° |
| N5 | C34 | C33 | H33 | 170.2° | 127.9° |
| N5 | C34 | C33 | H34 | 70.9° | 113.2° |
| C30 | N5 | S2 | C35 | 131.7° | 76.2° |
| C30 | N5 | S2 | O5 | 14.6° | 37.4° |
| C30 | N5 | S2 | O4 | 114.4° | 170.3° |
| N5 | C30 | C31 | H30 | 65.3° | 104.2° |
| N5 | C30 | C31 | H29 | 176.1° | 137.1° |
| C30 | N5 | C34 | H35 | 166.5° | 172.3° |
| C44 | C45 | O6 | O7 | 171.2° | 180.0° |
| C44 | C45 | O7 | C46 | 156.9° | 180.0° |
| C45 | C44 | C43 | H41 | 78.7° | 55.2° |
| C45 | C44 | H42 | H43 | 119.5° | 120.0° |
| C12 | C11 | C41 | C42 | 178.4° | 180.0° |
| C11 | C12 | C13 | C14 | 135.4° | 172.2° |
| C12 | C11 | C10 | H8 | 1.4° | 0.0° |
| C12 | C11 | C41 | H39 | 1.6° | 0.0° |
| C41 | C11 | C12 | C13 | 83.9° | 177.7° |
| C11 | C41 | C42 | H39 | 180.0° | 180.0° |
| C41 | C11 | C10 | H8 | 174.5° | 179.8° |
| C11 | C41 | C42 | H40 | 177.9° | 179.8° |
| N5 | S2 | C35 | O5 | 109.8° | 113.6° |
| N5 | S2 | C35 | O4 | 118.1° | 113.5° |
| N5 | S2 | O5 | O4 | 125.1° | 122.9° |
| N5 | S2 | C35 | C40 | 74.6° | 34.8° |
| N5 | S2 | C35 | C36 | 100.5° | 145.5° |
| S2 | N5 | C30 | H28 | 28.2° | 19.4° |
| S2 | N5 | C34 | H35 | 26.3° | 7.4° |
| N1 | C14 | C13 | C12 | 4.1° | 70.0° |
| N1 | C14 | C13 | H10 | 121.3° | 120.0° |
| N1 | C14 | C13 | H9 | 121.3° | 120.0° |
| N1 | C14 | H10 | H9 | 116.0° | 120.0° |
| C12 | C13 | C14 | H10 | 117.2° | 170.0° |
| C12 | C13 | C14 | H9 | 125.4° | 50.0° |
| C13 | C14 | H10 | H9 | 116.0° | 120.0° |
| C13 | C14 | N1 | H11 | 113.5° | 0.0° |
| O6 | C45 | O7 | C46 | 30.7° | 0.0° |
| O6 | C45 | C44 | H42 | 121.0° | 120.0° |
| O6 | C45 | C44 | H43 | 119.3° | 120.0° |
| C45 | O7 | C46 | C48 | 96.2° | 60.0° |
| C45 | O7 | C46 | C47 | 148.6° | 60.0° |
| C45 | O7 | C46 | C49 | 29.8° | 180.0° |
| O7 | C45 | C44 | H42 | 66.6° | 60.0° |
| O7 | C45 | C44 | H43 | 53.1° | 60.0° |
| C35 | S2 | O5 | O4 | 126.2° | 123.0° |
| S2 | C35 | C40 | C36 | 174.9° | 179.7° |
| S2 | C35 | C40 | C39 | 177.4° | 179.8° |
| S2 | C35 | C36 | C37 | 176.1° | 180.0° |
| S2 | C35 | C36 | H36 | 3.9° | 0.0° |
| S2 | C35 | C40 | H38 | 2.7° | 0.0° |
| O5 | S2 | C35 | C40 | 35.2° | 78.7° |
| O5 | S2 | C35 | C36 | 149.7° | 101.0° |
| O4 | S2 | C35 | C40 | 167.3° | 148.3° |
| O4 | S2 | C35 | C36 | 17.6° | 31.9° |
| CL2 | C39 | C40 | C35 | 177.0° | 179.7° |
| CL2 | C39 | C40 | C38 | 175.9° | 179.8° |
| CL2 | C39 | C38 | C37 | 174.4° | 180.0° |
| CL2 | C39 | C38 | H37 | 5.7° | 0.1° |
| CL2 | C39 | C40 | H38 | 3.0° | 0.0° |
| C35 | C40 | C39 | H38 | 180.0° | 179.7° |
| C35 | C40 | C39 | C38 | 1.1° | 0.5° |
| C40 | C35 | C36 | C37 | 1.1° | 0.3° |
| C40 | C35 | C36 | H36 | 178.9° | 179.7° |
| C39 | C40 | C35 | C36 | 2.4° | 0.5° |
| C40 | C39 | C38 | C37 | 1.4° | 0.2° |
| C40 | C39 | C38 | H37 | 178.6° | 179.7° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 1.5° | 0.0° |
| C35 | C36 | C37 | CL1 | 179.8° | 180.0° |
| C36 | C35 | C40 | H38 | 177.6° | 179.7° |
| C39 | C38 | C37 | C36 | 2.7° | 0.1° |
| C39 | C38 | C37 | H37 | 180.0° | 179.9° |
| C39 | C38 | C37 | CL1 | 178.6° | 179.9° |
| C38 | C39 | C40 | H38 | 178.9° | 179.8° |
| O7 | C46 | C48 | C47 | 109.7° | 120.0° |
| O7 | C46 | C48 | C49 | 128.7° | 120.1° |
| O7 | C46 | C47 | C49 | 124.3° | 120.1° |
| O7 | C46 | C47 | H46 | 180.0° | 60.0° |
| O7 | C46 | C47 | H44 | 60.0° | 180.0° |
| O7 | C46 | C47 | H45 | 60.0° | 60.0° |
| O7 | C46 | C48 | H47 | 180.0° | 60.0° |
| O7 | C46 | C48 | H48 | 60.0° | 180.0° |
| O7 | C46 | C48 | H49 | 60.0° | 59.9° |
| O7 | C46 | C49 | H51 | 180.0° | 60.0° |
| O7 | C46 | C49 | H52 | 60.0° | 180.0° |
| O7 | C46 | C49 | H50 | 60.0° | 60.0° |
| C36 | C37 | C38 | CL1 | 178.7° | 180.0° |
| C36 | C37 | C38 | H37 | 177.3° | 180.0° |
| C38 | C37 | C36 | H36 | 178.5° | 180.0° |
| CL1 | C37 | C36 | H36 | 0.2° | 0.0° |
| CL1 | C37 | C38 | H37 | 1.4° | 0.0° |
| C48 | C46 | C47 | C49 | 123.7° | 119.9° |
| C48 | C46 | C47 | H46 | 68.1° | 60.0° |
| C48 | C46 | C47 | H44 | 51.9° | 60.0° |
| C48 | C46 | C47 | H45 | 171.9° | 180.0° |
| C46 | C48 | H47 | H48 | 120.0° | 120.0° |
| C46 | C48 | H47 | H49 | 120.0° | 120.0° |
| C46 | C48 | H48 | H49 | 120.0° | 120.0° |
| C48 | C46 | C49 | H51 | 57.5° | 180.0° |
| C48 | C46 | C49 | H52 | 177.5° | 59.9° |
| C48 | C46 | C49 | H50 | 62.6° | 60.1° |
| C46 | C47 | H46 | H44 | 120.0° | 120.0° |
| C46 | C47 | H46 | H45 | 120.0° | 120.1° |
| C46 | C47 | H44 | H45 | 120.0° | 120.0° |
| C47 | C46 | C48 | H47 | 70.3° | 180.0° |
| C47 | C46 | C48 | H48 | 169.7° | 60.0° |
| C47 | C46 | C48 | H49 | 49.7° | 60.1° |
| C47 | C46 | C49 | H51 | 64.8° | 60.0° |
| C47 | C46 | C49 | H52 | 55.2° | 60.0° |
| C47 | C46 | C49 | H50 | 175.1° | 180.0° |
| C49 | C46 | C47 | H46 | 55.7° | 179.9° |
| C49 | C46 | C47 | H44 | 175.7° | 60.0° |
| C49 | C46 | C47 | H45 | 64.3° | 60.0° |
| C49 | C46 | C48 | H47 | 51.3° | 60.1° |
| C49 | C46 | C48 | H48 | 68.7° | 59.9° |
| C49 | C46 | C48 | H49 | 171.3° | 180.0° |
| C46 | C49 | H51 | H52 | 120.0° | 120.0° |
| C46 | C49 | H51 | H50 | 120.0° | 119.9° |
| C46 | C49 | H52 | H50 | 120.0° | 120.0° |
| H10 | C14 | N1 | H11 | 125.3° | 119.9° |
| H9 | C14 | N1 | H11 | 7.8° | 120.1° |
| H4 | C6 | H5 | H6 | 120.0° | 120.0° |
| H7 | C9 | C10 | H8 | 8.2° | 0.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H14 | C17 | C18 | H16 | 179.9° | 34.9° |
| H14 | C17 | C18 | H17 | 60.8° | 85.2° |
| H15 | C17 | C18 | H16 | 61.6° | 85.1° |
| H15 | C17 | C18 | H17 | 179.1° | 154.8° |
| H19 | C21 | C22 | H21 | 154.7° | 40.1° |
| H19 | C21 | C22 | H20 | 87.7° | 76.8° |
| H19 | C21 | C34 | H35 | 133.9° | 57.2° |
| H24 | C25 | C26 | H25 | 2.8° | 0.0° |
| H25 | C26 | C27 | H26 | 3.4° | 0.1° |
| H26 | C27 | C28 | H27 | 7.3° | 0.0° |
| H28 | C30 | C31 | H30 | 49.7° | 136.5° |
| H28 | C30 | C31 | H29 | 68.9° | 17.9° |
| H30 | C31 | C32 | H32 | 55.3° | 60.1° |
| H30 | C31 | C32 | H31 | 175.7° | 178.9° |
| H29 | C31 | C32 | H32 | 63.3° | 58.2° |
| H29 | C31 | C32 | H31 | 57.2° | 60.7° |
| H32 | C32 | C33 | H33 | 67.5° | 47.2° |
| H32 | C32 | C33 | H34 | 51.4° | 71.5° |
| H31 | C32 | C33 | H33 | 52.9° | 166.0° |
| H31 | C32 | C33 | H34 | 171.8° | 47.2° |
| H33 | C33 | C34 | H35 | 72.3° | 115.1° |
| H34 | C33 | C34 | H35 | 46.5° | 3.8° |
| H39 | C41 | C42 | H40 | 2.2° | 0.2° |
| H41 | C43 | C44 | H42 | 161.2° | 175.1° |
| H41 | C43 | C44 | H43 | 41.5° | 64.8° |
| H46 | C47 | H44 | H45 | 120.0° | 120.0° |
| H47 | C48 | H48 | H49 | 120.0° | 120.0° |
| H51 | C49 | H52 | H50 | 120.0° | 120.0° |
| H54 | C52 | H55 | H53 | 120.0° | 120.0° |
