A1APA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C33 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.51Å | 1.54Å | |
| O38 | C37 | doub | 1.22Å | 1.22Å | |
| C27 | C26 | sing | 1.53Å | 1.54Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C37 | O39 | sing | 1.35Å | 1.42Å | |
| C37 | N36 | sing | 1.35Å | 1.47Å | |
| C29 | C28 | sing | 1.53Å | 1.55Å | |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| C28 | N36 | sing | 1.46Å | 1.48Å | |
| O39 | C40 | sing | 1.45Å | 1.43Å | |
| C40 | C41 | sing | 1.51Å | 1.53Å | |
| C46 | C25 | sing | 1.53Å | 1.54Å | |
| C46 | C47 | sing | 1.51Å | 1.54Å | |
| C25 | N24 | sing | 1.46Å | 1.47Å | |
| C48 | C47 | doub | 1.38Å | 1.40Å | Aromatic |
| C48 | C49 | sing | 1.38Å | 1.40Å | Aromatic |
| C41 | C42 | doub | 1.34Å | 1.40Å | Aromatic |
| C41 | S45 | sing | 1.76Å | 1.69Å | Aromatic |
| C42 | N43 | sing | 1.32Å | 1.36Å | Aromatic |
| C47 | C52 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | N16 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C49 | C50 | doub | 1.38Å | 1.40Å | Aromatic |
| N24 | C22 | sing | 1.35Å | 1.47Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | N16 | sing | 1.47Å | 1.47Å | |
| C18 | O19 | sing | 1.43Å | 1.43Å | |
| N16 | C21 | sing | 1.47Å | 1.47Å | |
| C22 | C13 | sing | 1.51Å | 1.55Å | |
| C22 | O23 | doub | 1.21Å | 1.22Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | N12 | sing | 1.47Å | 1.47Å | |
| S45 | C44 | sing | 1.71Å | 1.71Å | Aromatic |
| O11 | C10 | doub | 1.22Å | 1.22Å | |
| N43 | C44 | doub | 1.29Å | 1.36Å | Aromatic |
| C52 | C51 | doub | 1.38Å | 1.40Å | Aromatic |
| C50 | C51 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| O19 | C20 | sing | 1.43Å | 1.43Å | |
| N12 | C10 | sing | 1.35Å | 1.47Å | |
| C10 | N08 | sing | 1.35Å | 1.47Å | |
| N08 | C07 | sing | 1.47Å | 1.47Å | |
| N08 | C09 | sing | 1.46Å | 1.47Å | |
| C07 | C06 | sing | 1.51Å | 1.55Å | |
| C06 | N05 | sing | 1.32Å | 1.36Å | Aromatic |
| C06 | C53 | doub | 1.34Å | 1.42Å | Aromatic |
| N05 | C04 | doub | 1.29Å | 1.35Å | Aromatic |
| C53 | S54 | sing | 1.76Å | 1.71Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C04 | S54 | sing | 1.71Å | 1.70Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H27 | sing | 1.09Å | 1.10Å | |
| C26 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C29 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | H34 | sing | 1.08Å | 1.08Å | |
| C32 | H35 | sing | 1.08Å | 1.08Å | |
| C33 | H36 | sing | 1.08Å | 1.08Å | |
| C34 | H37 | sing | 1.08Å | 1.08Å | |
| C35 | H38 | sing | 1.08Å | 1.08Å | |
| C40 | H39 | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H41 | sing | 1.08Å | 1.08Å | |
| C44 | H42 | sing | 1.08Å | 1.08Å | |
| C46 | H43 | sing | 1.09Å | 1.10Å | |
| C46 | H44 | sing | 1.09Å | 1.10Å | |
| C48 | H45 | sing | 1.08Å | 1.08Å | |
| C49 | H46 | sing | 1.08Å | 1.08Å | |
| C50 | H47 | sing | 1.08Å | 1.08Å | |
| C51 | H48 | sing | 1.08Å | 1.08Å | |
| C52 | H49 | sing | 1.08Å | 1.08Å | |
| C53 | H50 | sing | 1.08Å | 1.08Å | |
| N12 | H51 | sing | 0.97Å | 1.00Å | |
| N24 | H53 | sing | 0.97Å | 1.00Å | |
| N36 | H54 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | C33 | C32 | 120.5° | 119.9° |
| C33 | C34 | C35 | 119.6° | 120.0° |
| C34 | C33 | H36 | 119.8° | 120.0° |
| C33 | C34 | H37 | 120.2° | 120.0° |
| C33 | C32 | C31 | 119.8° | 120.0° |
| C33 | C32 | H35 | 120.1° | 120.0° |
| C32 | C33 | H36 | 119.7° | 120.0° |
| C34 | C35 | C30 | 120.2° | 120.0° |
| C35 | C34 | H37 | 120.2° | 120.0° |
| C34 | C35 | H38 | 119.9° | 120.0° |
| C32 | C31 | C30 | 119.9° | 120.0° |
| C32 | C31 | H34 | 120.0° | 120.0° |
| C31 | C32 | H35 | 120.1° | 120.0° |
| C35 | C30 | C31 | 120.0° | 119.9° |
| C35 | C30 | C29 | 120.0° | 120.1° |
| C30 | C35 | H38 | 119.9° | 119.9° |
| C31 | C30 | C29 | 119.9° | 120.0° |
| C30 | C31 | H34 | 120.1° | 120.0° |
| C30 | C29 | C28 | 113.2° | 109.5° |
| C30 | C29 | H32 | 108.5° | 109.6° |
| C30 | C29 | H33 | 108.5° | 109.5° |
| O38 | C37 | O39 | 117.4° | 120.0° |
| O38 | C37 | N36 | 124.3° | 120.0° |
| C26 | C27 | C28 | 111.3° | 109.5° |
| C27 | C26 | C25 | 109.3° | 109.5° |
| C27 | C26 | H27 | 109.5° | 109.5° |
| C27 | C26 | H28 | 109.5° | 109.5° |
| C26 | C27 | H29 | 109.0° | 109.5° |
| C26 | C27 | H30 | 109.0° | 109.5° |
| C27 | C28 | C29 | 113.0° | 109.5° |
| C27 | C28 | N36 | 111.8° | 109.5° |
| C28 | C27 | H29 | 109.0° | 109.5° |
| C28 | C27 | H30 | 109.0° | 109.5° |
| C27 | C28 | H31 | 106.6° | 109.5° |
| O39 | C37 | N36 | 118.2° | 120.0° |
| C37 | O39 | C40 | 118.5° | 117.0° |
| C37 | N36 | C28 | 124.1° | 120.0° |
| C37 | N36 | H54 | 118.0° | 120.0° |
| C29 | C28 | N36 | 111.0° | 109.5° |
| C29 | C28 | H31 | 106.6° | 109.5° |
| C28 | C29 | H32 | 108.6° | 109.4° |
| C28 | C29 | H33 | 108.5° | 109.4° |
| C26 | C25 | C46 | 111.4° | 109.5° |
| C26 | C25 | N24 | 110.6° | 109.5° |
| C26 | C25 | H26 | 107.8° | 109.4° |
| C25 | C26 | H27 | 109.5° | 109.4° |
| C25 | C26 | H28 | 109.5° | 109.4° |
| N36 | C28 | H31 | 107.4° | 109.5° |
| C28 | N36 | H54 | 117.9° | 120.0° |
| O39 | C40 | C41 | 108.3° | 109.5° |
| O39 | C40 | H39 | 109.8° | 109.5° |
| O39 | C40 | H40 | 109.8° | 109.4° |
| C40 | C41 | C42 | 135.1° | 126.0° |
| C40 | C41 | S45 | 115.9° | 126.0° |
| C41 | C40 | H39 | 109.8° | 109.5° |
| C41 | C40 | H40 | 109.8° | 109.4° |
| C25 | C46 | C47 | 104.9° | 109.5° |
| C46 | C25 | N24 | 110.3° | 109.5° |
| C46 | C25 | H26 | 107.9° | 109.5° |
| C25 | C46 | H43 | 110.6° | 109.4° |
| C25 | C46 | H44 | 110.6° | 109.6° |
| C46 | C47 | C48 | 119.5° | 120.0° |
| C46 | C47 | C52 | 120.1° | 120.0° |
| C47 | C46 | H43 | 110.6° | 109.4° |
| C47 | C46 | H44 | 110.6° | 109.5° |
| C25 | N24 | C22 | 120.9° | 120.0° |
| N24 | C25 | H26 | 108.8° | 109.5° |
| C25 | N24 | H53 | 119.6° | 120.0° |
| C47 | C48 | C49 | 119.6° | 120.0° |
| C48 | C47 | C52 | 120.4° | 120.0° |
| C47 | C48 | H45 | 120.2° | 120.0° |
| C48 | C49 | C50 | 120.2° | 120.0° |
| C49 | C48 | H45 | 120.2° | 120.0° |
| C48 | C49 | H46 | 119.9° | 120.0° |
| C42 | C41 | S45 | 108.9° | 107.9° |
| C41 | C42 | N43 | 112.2° | 114.5° |
| C41 | C42 | H41 | 123.9° | 122.8° |
| C41 | S45 | C44 | 94.4° | 90.3° |
| C42 | N43 | C44 | 116.7° | 117.1° |
| N43 | C42 | H41 | 123.9° | 122.7° |
| C47 | C52 | C51 | 119.9° | 120.0° |
| C47 | C52 | H49 | 120.0° | 120.0° |
| N16 | C15 | C14 | 108.0° | 109.5° |
| C15 | N16 | C17 | 123.4° | 111.0° |
| C15 | N16 | C21 | 122.2° | 111.0° |
| N16 | C15 | H16 | 109.9° | 109.5° |
| N16 | C15 | H17 | 109.9° | 109.5° |
| C15 | C14 | C13 | 113.1° | 109.4° |
| C15 | C14 | H14 | 108.5° | 109.4° |
| C15 | C14 | H15 | 108.6° | 109.5° |
| C14 | C15 | H16 | 109.8° | 109.5° |
| C14 | C15 | H17 | 109.8° | 109.5° |
| C49 | C50 | C51 | 120.2° | 120.0° |
| C50 | C49 | H46 | 119.9° | 120.0° |
| C49 | C50 | H47 | 119.9° | 120.0° |
| N24 | C22 | C13 | 115.2° | 120.1° |
| N24 | C22 | O23 | 123.5° | 119.9° |
| C22 | N24 | H53 | 119.5° | 119.9° |
| C18 | C17 | N16 | 109.6° | 109.3° |
| C17 | C18 | O19 | 112.2° | 109.2° |
| C18 | C17 | H18 | 109.4° | 109.5° |
| C18 | C17 | H19 | 109.4° | 109.5° |
| C17 | C18 | H20 | 108.8° | 109.5° |
| C17 | C18 | H21 | 108.8° | 109.5° |
| C17 | N16 | C21 | 114.4° | 110.8° |
| N16 | C17 | H18 | 109.4° | 109.5° |
| N16 | C17 | H19 | 109.4° | 109.5° |
| C18 | O19 | C20 | 114.8° | 113.7° |
| O19 | C18 | H20 | 108.8° | 109.5° |
| O19 | C18 | H21 | 108.8° | 109.5° |
| N16 | C21 | C20 | 112.0° | 109.3° |
| N16 | C21 | H24 | 108.8° | 109.5° |
| N16 | C21 | H25 | 108.8° | 109.6° |
| C13 | C22 | O23 | 121.3° | 120.0° |
| C22 | C13 | C14 | 111.6° | 109.4° |
| C22 | C13 | N12 | 111.0° | 109.5° |
| C22 | C13 | H13 | 107.5° | 109.5° |
| C14 | C13 | N12 | 110.6° | 109.5° |
| C14 | C13 | H13 | 107.6° | 109.5° |
| C13 | C14 | H14 | 108.6° | 109.4° |
| C13 | C14 | H15 | 108.6° | 109.5° |
| C13 | N12 | C10 | 121.5° | 120.0° |
| N12 | C13 | H13 | 108.4° | 109.5° |
| C13 | N12 | H51 | 119.2° | 120.0° |
| S45 | C44 | N43 | 107.8° | 110.2° |
| S45 | C44 | H42 | 126.1° | 124.9° |
| O11 | C10 | N12 | 120.5° | 120.0° |
| O11 | C10 | N08 | 121.1° | 120.0° |
| N43 | C44 | H42 | 126.1° | 124.9° |
| C52 | C51 | C50 | 119.7° | 120.0° |
| C52 | C51 | H48 | 120.1° | 120.0° |
| C51 | C52 | H49 | 120.0° | 120.0° |
| C51 | C50 | H47 | 119.9° | 120.0° |
| C50 | C51 | H48 | 120.2° | 120.0° |
| C21 | C20 | O19 | 113.0° | 109.2° |
| C21 | C20 | H22 | 108.6° | 109.5° |
| C21 | C20 | H23 | 108.6° | 109.5° |
| C20 | C21 | H24 | 108.8° | 109.5° |
| C20 | C21 | H25 | 108.8° | 109.5° |
| O19 | C20 | H22 | 108.6° | 109.5° |
| O19 | C20 | H23 | 108.6° | 109.6° |
| N12 | C10 | N08 | 118.4° | 120.0° |
| C10 | N12 | H51 | 119.3° | 120.1° |
| C10 | N08 | C07 | 123.0° | 120.0° |
| C10 | N08 | C09 | 121.3° | 120.0° |
| C07 | N08 | C09 | 115.7° | 120.0° |
| N08 | C07 | C06 | 111.4° | 109.5° |
| N08 | C07 | H8 | 109.0° | 109.4° |
| N08 | C07 | H9 | 109.0° | 109.5° |
| N08 | C09 | H10 | 109.5° | 109.5° |
| N08 | C09 | H11 | 109.5° | 109.5° |
| N08 | C09 | H12 | 109.5° | 109.5° |
| C07 | C06 | N05 | 122.0° | 122.8° |
| C07 | C06 | C53 | 124.0° | 122.8° |
| C06 | C07 | H8 | 109.0° | 109.5° |
| C06 | C07 | H9 | 109.0° | 109.5° |
| N05 | C06 | C53 | 113.9° | 114.5° |
| C06 | N05 | C04 | 114.9° | 117.1° |
| C06 | C53 | S54 | 106.8° | 108.0° |
| C06 | C53 | H50 | 126.6° | 126.0° |
| N05 | C04 | S54 | 109.5° | 110.2° |
| N05 | C04 | C02 | 134.1° | 124.9° |
| C53 | S54 | C04 | 94.9° | 90.3° |
| S54 | C53 | H50 | 126.6° | 126.0° |
| C01 | C02 | C04 | 110.0° | 109.4° |
| C01 | C02 | C03 | 109.3° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 109.5° | 109.4° |
| S54 | C04 | C02 | 116.4° | 124.9° |
| C04 | C02 | C03 | 109.1° | 109.5° |
| C04 | C02 | H4 | 109.4° | 109.5° |
| C03 | C02 | H4 | 109.5° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.4° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H5 | C03 | H6 | 109.5° | 109.4° |
| H5 | C03 | H7 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.4° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.4° |
| H10 | C09 | H11 | 109.4° | 109.4° |
| H10 | C09 | H12 | 109.5° | 109.4° |
| H11 | C09 | H12 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.4° | 109.6° |
| H22 | C20 | H23 | 109.5° | 109.5° |
| H24 | C21 | H25 | 109.4° | 109.5° |
| H27 | C26 | H28 | 109.5° | 109.5° |
| H29 | C27 | H30 | 109.4° | 109.5° |
| H32 | C29 | H33 | 109.5° | 109.4° |
| H39 | C40 | H40 | 109.5° | 109.5° |
| H43 | C46 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C34 | C33 | C32 | H36 | 180.0° | 179.8° |
| C33 | C34 | C35 | H37 | 180.0° | 179.7° |
| C34 | C33 | C32 | C31 | 0.1° | 0.0° |
| C33 | C34 | C35 | C30 | 0.3° | 0.6° |
| C34 | C33 | C32 | H35 | 179.9° | 180.0° |
| C33 | C34 | C35 | H38 | 179.7° | 180.0° |
| C32 | C33 | C34 | C35 | 0.2° | 0.3° |
| C33 | C32 | C31 | H35 | 180.0° | 179.9° |
| C33 | C32 | C31 | C30 | 0.5° | 0.0° |
| C33 | C32 | C31 | H34 | 179.5° | 180.0° |
| C32 | C33 | C34 | H37 | 179.8° | 180.0° |
| C34 | C35 | C30 | H38 | 180.0° | 179.3° |
| C34 | C35 | C30 | C31 | 0.9° | 0.6° |
| C34 | C35 | C30 | C29 | 180.0° | 179.7° |
| C35 | C34 | C33 | H36 | 179.8° | 180.0° |
| C32 | C31 | C30 | C35 | 1.0° | 0.3° |
| C32 | C31 | C30 | H34 | 180.0° | 180.0° |
| C32 | C31 | C30 | C29 | 180.0° | 180.0° |
| C31 | C32 | C33 | H36 | 179.9° | 179.7° |
| C35 | C30 | C31 | C29 | 179.0° | 179.7° |
| C35 | C30 | C29 | C28 | 81.5° | 90.3° |
| C35 | C30 | C29 | H32 | 39.0° | 149.7° |
| C35 | C30 | C29 | H33 | 157.9° | 29.7° |
| C35 | C30 | C31 | H34 | 179.0° | 179.7° |
| C30 | C35 | C34 | H37 | 179.7° | 179.7° |
| C31 | C30 | C29 | C28 | 99.4° | 90.0° |
| C31 | C30 | C29 | H32 | 140.0° | 30.0° |
| C31 | C30 | C29 | H33 | 21.1° | 150.0° |
| C30 | C31 | C32 | H35 | 179.5° | 180.0° |
| C31 | C30 | C35 | H38 | 179.1° | 180.0° |
| C30 | C29 | C28 | C27 | 24.1° | 175.0° |
| C30 | C29 | C28 | H32 | 120.5° | 120.1° |
| C30 | C29 | C28 | H33 | 120.6° | 120.0° |
| C30 | C29 | C28 | N36 | 102.4° | 65.0° |
| C30 | C29 | C28 | H31 | 140.9° | 55.0° |
| C30 | C29 | H32 | H33 | 118.3° | 120.1° |
| C29 | C30 | C31 | H34 | 0.1° | 0.0° |
| C29 | C30 | C35 | H38 | 0.0° | 0.3° |
| O38 | C37 | O39 | N36 | 179.7° | 179.9° |
| O38 | C37 | N36 | C28 | 31.9° | 0.1° |
| O38 | C37 | O39 | C40 | 69.7° | 0.0° |
| O38 | C37 | N36 | H54 | 148.1° | 180.0° |
| C26 | C27 | C28 | H29 | 120.3° | 120.0° |
| C26 | C27 | C28 | H30 | 120.3° | 120.0° |
| C26 | C27 | C28 | C29 | 126.4° | 175.0° |
| C27 | C26 | C25 | H27 | 120.0° | 120.1° |
| C27 | C26 | C25 | H28 | 120.0° | 120.0° |
| C26 | C27 | C28 | N36 | 107.6° | 65.0° |
| C27 | C26 | C25 | C46 | 110.0° | 175.0° |
| C27 | C26 | C25 | N24 | 127.0° | 64.9° |
| C27 | C26 | C25 | H26 | 8.2° | 55.0° |
| C27 | C26 | H27 | H28 | 120.0° | 120.0° |
| C26 | C27 | H29 | H30 | 119.2° | 120.0° |
| C26 | C27 | C28 | H31 | 9.6° | 55.0° |
| C27 | C28 | N36 | C37 | 31.8° | 155.1° |
| C27 | C28 | C29 | N36 | 126.5° | 120.0° |
| C27 | C28 | C29 | H31 | 116.8° | 120.0° |
| C28 | C27 | C26 | C25 | 46.1° | 180.0° |
| C27 | C28 | N36 | H31 | 116.7° | 120.0° |
| C28 | C27 | C26 | H27 | 73.9° | 60.0° |
| C28 | C27 | C26 | H28 | 166.1° | 60.0° |
| C28 | C27 | H29 | H30 | 119.1° | 120.0° |
| C27 | C28 | C29 | H32 | 144.7° | 64.9° |
| C27 | C28 | C29 | H33 | 96.4° | 55.0° |
| C27 | C28 | N36 | H54 | 148.2° | 25.0° |
| O39 | C37 | N36 | C28 | 147.8° | 180.0° |
| C37 | O39 | C40 | C41 | 142.6° | 180.0° |
| C37 | O39 | C40 | H39 | 97.6° | 60.0° |
| C37 | O39 | C40 | H40 | 22.8° | 60.0° |
| O39 | C37 | N36 | H54 | 32.1° | 0.1° |
| C37 | N36 | C28 | C29 | 95.3° | 85.0° |
| C37 | N36 | C28 | H54 | 180.0° | 179.9° |
| N36 | C37 | O39 | C40 | 110.6° | 179.9° |
| C37 | N36 | C28 | H31 | 148.5° | 35.0° |
| C29 | C28 | N36 | H31 | 116.2° | 120.0° |
| C29 | C28 | C27 | H29 | 113.3° | 65.0° |
| C29 | C28 | C27 | H30 | 6.1° | 55.0° |
| C28 | C29 | H32 | H33 | 118.3° | 119.9° |
| C29 | C28 | N36 | H54 | 84.7° | 95.0° |
| C26 | C25 | C46 | N24 | 123.2° | 120.0° |
| C26 | C25 | C46 | H26 | 118.2° | 119.9° |
| C26 | C25 | C46 | C47 | 145.0° | 175.0° |
| C26 | C25 | N24 | H26 | 118.3° | 119.9° |
| C26 | C25 | N24 | C22 | 72.3° | 155.0° |
| C25 | C26 | H27 | H28 | 120.1° | 119.9° |
| C25 | C26 | C27 | H29 | 74.2° | 60.0° |
| C25 | C26 | C27 | H30 | 166.4° | 60.0° |
| C26 | C25 | C46 | H43 | 95.7° | 65.1° |
| C26 | C25 | C46 | H44 | 25.8° | 54.9° |
| C26 | C25 | N24 | H53 | 107.7° | 25.0° |
| N36 | C28 | C27 | H29 | 12.7° | 55.0° |
| N36 | C28 | C27 | H30 | 132.1° | 175.0° |
| N36 | C28 | C29 | H32 | 18.2° | 55.1° |
| N36 | C28 | C29 | H33 | 137.1° | 175.0° |
| O39 | C40 | C41 | H39 | 119.8° | 120.1° |
| O39 | C40 | C41 | H40 | 119.8° | 119.9° |
| O39 | C40 | C41 | C42 | 112.2° | 90.0° |
| O39 | C40 | C41 | S45 | 67.0° | 90.3° |
| O39 | C40 | H39 | H40 | 120.6° | 120.0° |
| C40 | C41 | C42 | S45 | 179.2° | 179.7° |
| C40 | C41 | C42 | N43 | 179.7° | 180.0° |
| C40 | C41 | S45 | C44 | 179.7° | 180.0° |
| C41 | C40 | H39 | H40 | 120.6° | 120.0° |
| C40 | C41 | C42 | H41 | 0.4° | 0.1° |
| C25 | C46 | C47 | H43 | 119.3° | 119.9° |
| C25 | C46 | C47 | H44 | 119.3° | 120.1° |
| C46 | C25 | N24 | H26 | 118.1° | 120.0° |
| C25 | C46 | C47 | C48 | 105.6° | 89.8° |
| C25 | C46 | C47 | C52 | 73.0° | 90.0° |
| C46 | C25 | N24 | C22 | 164.1° | 85.0° |
| C46 | C25 | C26 | H27 | 130.0° | 54.9° |
| C46 | C25 | C26 | H28 | 10.0° | 65.1° |
| C25 | C46 | H43 | H44 | 122.1° | 120.1° |
| C46 | C25 | N24 | H53 | 15.9° | 95.0° |
| C47 | C46 | C25 | N24 | 91.8° | 64.9° |
| C46 | C47 | C48 | C52 | 178.6° | 179.7° |
| C46 | C47 | C48 | C49 | 179.2° | 180.0° |
| C46 | C47 | C52 | C51 | 179.3° | 179.8° |
| C47 | C46 | C25 | H26 | 26.9° | 55.1° |
| C47 | C46 | H43 | H44 | 122.1° | 120.0° |
| C46 | C47 | C48 | H45 | 0.8° | 0.0° |
| C46 | C47 | C52 | H49 | 0.7° | 0.0° |
| C25 | N24 | C22 | H53 | 180.0° | 180.0° |
| C25 | N24 | C22 | C13 | 129.2° | 179.9° |
| C25 | N24 | C22 | O23 | 51.5° | 0.0° |
| N24 | C25 | C26 | H27 | 7.1° | 175.0° |
| N24 | C25 | C26 | H28 | 113.0° | 55.0° |
| N24 | C25 | C46 | H43 | 27.5° | 55.0° |
| N24 | C25 | C46 | H44 | 148.9° | 175.0° |
| C47 | C48 | C49 | H45 | 180.0° | 180.0° |
| C47 | C48 | C49 | C50 | 0.1° | 0.1° |
| C48 | C47 | C52 | C51 | 0.8° | 0.5° |
| C48 | C47 | C46 | H43 | 135.1° | 150.3° |
| C48 | C47 | C46 | H44 | 13.7° | 30.3° |
| C47 | C48 | C49 | H46 | 179.8° | 180.0° |
| C48 | C47 | C52 | H49 | 179.3° | 179.8° |
| C49 | C48 | C47 | C52 | 0.6° | 0.3° |
| C48 | C49 | C50 | H46 | 180.0° | 180.0° |
| C48 | C49 | C50 | C51 | 0.1° | 0.0° |
| C48 | C49 | C50 | H47 | 179.9° | 180.0° |
| C41 | C42 | N43 | H41 | 180.0° | 180.0° |
| C42 | C41 | S45 | C44 | 0.3° | 0.3° |
| C41 | C42 | N43 | C44 | 0.3° | 0.0° |
| C42 | C41 | C40 | H39 | 7.6° | 150.0° |
| C42 | C41 | C40 | H40 | 128.0° | 30.0° |
| S45 | C41 | C42 | N43 | 0.4° | 0.2° |
| C41 | S45 | C44 | N43 | 0.1° | 0.3° |
| S45 | C41 | C40 | H39 | 173.2° | 29.7° |
| S45 | C41 | C40 | H40 | 52.8° | 149.7° |
| S45 | C41 | C42 | H41 | 179.6° | 179.8° |
| C41 | S45 | C44 | H42 | 179.8° | 179.9° |
| C42 | N43 | C44 | S45 | 0.1° | 0.2° |
| C42 | N43 | C44 | H42 | 179.9° | 180.0° |
| C47 | C52 | C51 | H49 | 180.0° | 179.8° |
| C47 | C52 | C51 | C50 | 0.5° | 0.5° |
| C52 | C47 | C46 | H43 | 46.3° | 30.0° |
| C52 | C47 | C46 | H44 | 167.7° | 149.9° |
| C52 | C47 | C48 | H45 | 179.4° | 179.7° |
| C47 | C52 | C51 | H48 | 179.5° | 179.7° |
| N16 | C15 | C14 | H16 | 119.8° | 120.0° |
| N16 | C15 | C14 | H17 | 119.8° | 120.0° |
| C15 | N16 | C17 | C18 | 147.1° | 177.6° |
| C15 | N16 | C17 | C21 | 178.2° | 123.8° |
| N16 | C15 | C14 | C13 | 65.5° | 179.9° |
| C15 | N16 | C21 | C20 | 158.1° | 177.6° |
| N16 | C15 | C14 | H14 | 174.0° | 60.0° |
| N16 | C15 | C14 | H15 | 55.1° | 60.0° |
| N16 | C15 | H16 | H17 | 120.7° | 120.0° |
| C15 | N16 | C17 | H18 | 92.9° | 62.5° |
| C15 | N16 | C17 | H19 | 27.0° | 57.6° |
| C15 | N16 | C21 | H24 | 37.7° | 57.7° |
| C15 | N16 | C21 | H25 | 81.5° | 62.4° |
| C14 | C15 | N16 | C17 | 95.9° | 169.9° |
| C14 | C15 | N16 | C21 | 86.0° | 66.4° |
| C15 | C14 | C13 | C22 | 142.1° | 175.0° |
| C15 | C14 | C13 | H14 | 120.5° | 119.9° |
| C15 | C14 | C13 | H15 | 120.6° | 120.0° |
| C15 | C14 | C13 | N12 | 93.8° | 65.0° |
| C15 | C14 | C13 | H13 | 24.4° | 55.0° |
| C15 | C14 | H14 | H15 | 118.3° | 120.0° |
| C14 | C15 | H16 | H17 | 120.6° | 120.0° |
| C49 | C50 | C51 | C52 | 0.1° | 0.2° |
| C49 | C50 | C51 | H47 | 180.0° | 179.9° |
| C50 | C49 | C48 | H45 | 179.8° | 179.9° |
| C49 | C50 | C51 | H48 | 179.9° | 179.9° |
| N24 | C22 | C13 | O23 | 179.4° | 180.0° |
| N24 | C22 | C13 | C14 | 158.3° | 60.0° |
| N24 | C22 | C13 | N12 | 77.9° | 180.0° |
| N24 | C22 | C13 | H13 | 40.6° | 60.0° |
| C22 | N24 | C25 | H26 | 46.0° | 35.0° |
| C18 | C17 | N16 | H18 | 120.0° | 119.9° |
| C18 | C17 | N16 | H19 | 120.0° | 120.0° |
| C17 | C18 | O19 | H20 | 120.4° | 119.9° |
| C17 | C18 | O19 | H21 | 120.4° | 119.9° |
| C18 | C17 | N16 | C21 | 31.2° | 58.6° |
| C17 | C18 | O19 | C20 | 31.0° | 58.7° |
| C18 | C17 | H18 | H19 | 119.9° | 120.1° |
| C17 | C18 | H20 | H21 | 118.8° | 120.1° |
| N16 | C17 | C18 | O19 | 62.6° | 56.8° |
| C17 | N16 | C21 | C20 | 23.7° | 58.6° |
| C17 | N16 | C15 | H16 | 23.9° | 49.9° |
| C17 | N16 | C15 | H17 | 144.3° | 70.1° |
| N16 | C17 | H18 | H19 | 119.9° | 120.1° |
| N16 | C17 | C18 | H20 | 57.8° | 63.1° |
| N16 | C17 | C18 | H21 | 177.0° | 176.7° |
| C17 | N16 | C21 | H24 | 144.1° | 178.5° |
| C17 | N16 | C21 | H25 | 96.7° | 61.4° |
| C18 | O19 | C20 | C21 | 26.2° | 58.7° |
| O19 | C18 | C17 | H18 | 57.4° | 63.1° |
| O19 | C18 | C17 | H19 | 177.3° | 176.8° |
| O19 | C18 | H20 | H21 | 118.7° | 120.1° |
| C18 | O19 | C20 | H22 | 94.4° | 178.6° |
| C18 | O19 | C20 | H23 | 146.7° | 61.2° |
| N16 | C21 | C20 | H24 | 120.4° | 119.9° |
| N16 | C21 | C20 | H25 | 120.4° | 120.0° |
| N16 | C21 | C20 | O19 | 56.5° | 56.9° |
| C21 | N16 | C15 | H16 | 154.2° | 173.6° |
| C21 | N16 | C15 | H17 | 33.8° | 53.6° |
| C21 | N16 | C17 | H18 | 88.9° | 61.3° |
| C21 | N16 | C17 | H19 | 151.2° | 178.6° |
| N16 | C21 | C20 | H22 | 64.0° | 176.8° |
| N16 | C21 | C20 | H23 | 177.0° | 63.1° |
| N16 | C21 | H24 | H25 | 118.9° | 120.1° |
| C22 | C13 | C14 | N12 | 124.1° | 120.0° |
| C22 | C13 | C14 | H13 | 117.7° | 120.0° |
| C22 | C13 | N12 | H13 | 117.9° | 120.0° |
| C22 | C13 | N12 | C10 | 77.9° | 155.1° |
| C22 | C13 | C14 | H14 | 21.6° | 65.1° |
| C22 | C13 | C14 | H15 | 97.4° | 55.0° |
| C22 | C13 | N12 | H51 | 102.0° | 25.0° |
| C13 | C22 | N24 | H53 | 50.8° | 0.0° |
| O23 | C22 | C13 | C14 | 22.3° | 120.0° |
| O23 | C22 | C13 | N12 | 101.5° | 0.0° |
| O23 | C22 | C13 | H13 | 140.1° | 120.0° |
| O23 | C22 | N24 | H53 | 128.5° | 180.0° |
| C14 | C13 | N12 | H13 | 117.7° | 120.0° |
| C14 | C13 | N12 | C10 | 157.7° | 85.0° |
| C13 | C14 | H14 | H15 | 118.3° | 120.1° |
| C13 | C14 | C15 | H16 | 54.3° | 60.0° |
| C13 | C14 | C15 | H17 | 174.7° | 60.0° |
| C14 | C13 | N12 | H51 | 22.4° | 95.0° |
| C13 | N12 | C10 | O11 | 7.2° | 0.1° |
| C13 | N12 | C10 | H51 | 180.0° | 179.9° |
| C13 | N12 | C10 | N08 | 172.3° | 180.0° |
| N12 | C13 | C14 | H14 | 145.6° | 54.9° |
| N12 | C13 | C14 | H15 | 26.7° | 175.0° |
| S45 | C44 | N43 | H42 | 180.0° | 179.8° |
| O11 | C10 | N12 | N08 | 179.5° | 179.9° |
| O11 | C10 | N08 | C07 | 105.1° | 0.1° |
| O11 | C10 | N08 | C09 | 73.3° | 179.9° |
| O11 | C10 | N12 | H51 | 172.8° | 180.0° |
| C44 | N43 | C42 | H41 | 179.7° | 180.0° |
| C52 | C51 | C50 | H48 | 180.0° | 179.8° |
| C52 | C51 | C50 | H47 | 179.9° | 179.8° |
| C51 | C50 | C49 | H46 | 179.9° | 180.0° |
| C50 | C51 | C52 | H49 | 179.5° | 179.8° |
| C21 | C20 | O19 | H22 | 120.5° | 119.9° |
| C21 | C20 | O19 | H23 | 120.5° | 119.9° |
| C21 | C20 | H22 | H23 | 118.4° | 120.1° |
| C20 | C21 | H24 | H25 | 118.8° | 120.1° |
| C20 | O19 | C18 | H20 | 89.4° | 61.2° |
| C20 | O19 | C18 | H21 | 151.5° | 178.6° |
| O19 | C20 | H22 | H23 | 118.4° | 120.2° |
| O19 | C20 | C21 | H24 | 176.9° | 176.7° |
| O19 | C20 | C21 | H25 | 63.9° | 63.2° |
| N12 | C10 | N08 | C07 | 75.4° | 180.0° |
| N12 | C10 | N08 | C09 | 106.2° | 0.1° |
| C10 | N12 | C13 | H13 | 40.0° | 35.0° |
| C10 | N08 | C07 | C09 | 178.5° | 180.0° |
| C10 | N08 | C07 | C06 | 94.6° | 90.0° |
| C10 | N08 | C07 | H8 | 25.7° | 30.0° |
| C10 | N08 | C07 | H9 | 145.1° | 150.0° |
| C10 | N08 | C09 | H10 | 180.0° | 90.0° |
| C10 | N08 | C09 | H11 | 60.0° | 150.0° |
| C10 | N08 | C09 | H12 | 60.0° | 30.0° |
| N08 | C10 | N12 | H51 | 7.7° | 0.1° |
| N08 | C07 | C06 | H8 | 120.3° | 120.0° |
| N08 | C07 | C06 | H9 | 120.3° | 120.0° |
| N08 | C07 | C06 | N05 | 160.4° | 85.0° |
| N08 | C07 | C06 | C53 | 18.9° | 94.7° |
| N08 | C07 | H8 | H9 | 119.1° | 120.0° |
| C07 | N08 | C09 | H10 | 1.4° | 90.0° |
| C07 | N08 | C09 | H11 | 118.5° | 30.0° |
| C07 | N08 | C09 | H12 | 121.4° | 150.0° |
| C09 | N08 | C07 | C06 | 86.8° | 90.0° |
| C09 | N08 | C07 | H8 | 152.9° | 150.0° |
| C09 | N08 | C07 | H9 | 33.5° | 30.0° |
| N08 | C09 | H10 | H11 | 120.0° | 120.0° |
| N08 | C09 | H10 | H12 | 120.0° | 120.0° |
| N08 | C09 | H11 | H12 | 120.0° | 120.1° |
| C07 | C06 | N05 | C53 | 179.3° | 179.7° |
| C07 | C06 | N05 | C04 | 178.8° | 180.0° |
| C07 | C06 | C53 | S54 | 179.5° | 179.8° |
| C06 | C07 | H8 | H9 | 119.1° | 120.0° |
| C07 | C06 | C53 | H50 | 0.5° | 0.3° |
| N05 | C06 | C53 | S54 | 0.2° | 0.5° |
| C06 | N05 | C04 | S54 | 1.0° | 0.0° |
| C06 | N05 | C04 | C02 | 179.5° | 179.7° |
| N05 | C06 | C07 | H8 | 40.1° | 35.0° |
| N05 | C06 | C07 | H9 | 79.4° | 155.0° |
| N05 | C06 | C53 | H50 | 179.8° | 180.0° |
| C53 | C06 | N05 | C04 | 0.5° | 0.3° |
| C06 | C53 | S54 | H50 | 180.0° | 179.5° |
| C06 | C53 | S54 | C04 | 0.7° | 0.4° |
| C53 | C06 | C07 | H8 | 139.2° | 145.3° |
| C53 | C06 | C07 | H9 | 101.4° | 25.3° |
| N05 | C04 | S54 | C53 | 1.0° | 0.2° |
| N05 | C04 | C02 | C01 | 82.5° | 120.3° |
| N05 | C04 | S54 | C02 | 178.8° | 179.7° |
| N05 | C04 | C02 | C03 | 37.4° | 119.7° |
| N05 | C04 | C02 | H4 | 157.1° | 0.3° |
| C53 | S54 | C04 | C02 | 179.8° | 179.9° |
| C01 | C02 | C04 | S54 | 99.0° | 60.1° |
| C01 | C02 | C04 | C03 | 119.9° | 120.0° |
| C01 | C02 | C04 | H4 | 120.3° | 119.9° |
| C01 | C02 | C03 | H4 | 119.9° | 120.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 180.0° | 60.1° |
| C01 | C02 | C03 | H6 | 60.0° | 180.0° |
| C01 | C02 | C03 | H7 | 60.0° | 59.9° |
| S54 | C04 | C02 | C03 | 141.1° | 59.9° |
| S54 | C04 | C02 | H4 | 21.3° | 180.0° |
| C04 | S54 | C53 | H50 | 179.4° | 179.9° |
| C04 | C02 | C03 | H4 | 119.7° | 120.1° |
| C04 | C02 | C01 | H1 | 180.0° | 60.0° |
| C04 | C02 | C01 | H2 | 60.0° | 180.0° |
| C04 | C02 | C01 | H3 | 60.0° | 60.0° |
| C04 | C02 | C03 | H5 | 59.7° | 59.9° |
| C04 | C02 | C03 | H6 | 179.7° | 60.0° |
| C04 | C02 | C03 | H7 | 60.4° | 179.9° |
| C03 | C02 | C01 | H1 | 60.2° | 60.1° |
| C03 | C02 | C01 | H2 | 179.8° | 60.0° |
| C03 | C02 | C01 | H3 | 59.8° | 180.0° |
| C02 | C03 | H5 | H6 | 120.0° | 119.9° |
| C02 | C03 | H5 | H7 | 120.0° | 120.1° |
| C02 | C03 | H6 | H7 | 120.0° | 120.1° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H1 | C01 | C02 | H4 | 59.7° | 179.9° |
| H2 | C01 | C02 | H4 | 60.3° | 60.0° |
| H3 | C01 | C02 | H4 | 179.7° | 60.0° |
| H4 | C02 | C03 | H5 | 60.1° | 180.0° |
| H4 | C02 | C03 | H6 | 59.9° | 60.1° |
| H4 | C02 | C03 | H7 | 179.9° | 60.0° |
| H5 | C03 | H6 | H7 | 120.0° | 120.0° |
| H10 | C09 | H11 | H12 | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 96.1° | 175.0° |
| H13 | C13 | C14 | H15 | 145.0° | 65.0° |
| H13 | C13 | N12 | H51 | 140.1° | 145.0° |
| H14 | C14 | C15 | H16 | 66.3° | 179.9° |
| H14 | C14 | C15 | H17 | 54.2° | 60.0° |
| H15 | C14 | C15 | H16 | 174.9° | 60.0° |
| H15 | C14 | C15 | H17 | 64.7° | NaN° |
| H18 | C17 | C18 | H20 | 177.8° | 177.0° |
| H18 | C17 | C18 | H21 | 63.0° | 56.8° |
| H19 | C17 | C18 | H20 | 62.2° | 56.9° |
| H19 | C17 | C18 | H21 | 56.9° | 63.3° |
| H22 | C20 | C21 | H24 | 56.4° | 63.3° |
| H22 | C20 | C21 | H25 | 175.6° | 56.8° |
| H23 | C20 | C21 | H24 | 62.6° | 56.8° |
| H23 | C20 | C21 | H25 | 56.6° | 176.9° |
| H26 | C25 | C26 | H27 | 111.8° | 65.0° |
| H26 | C25 | C26 | H28 | 128.2° | 175.0° |
| H26 | C25 | C46 | H43 | 146.2° | 175.0° |
| H26 | C25 | C46 | H44 | 92.4° | 65.0° |
| H26 | C25 | N24 | H53 | 134.0° | 145.0° |
| H27 | C26 | C27 | H29 | 165.8° | 180.0° |
| H27 | C26 | C27 | H30 | 46.4° | 60.0° |
| H28 | C26 | C27 | H29 | 45.8° | 60.0° |
| H28 | C26 | C27 | H30 | 73.7° | 180.0° |
| H29 | C27 | C28 | H31 | 129.9° | 175.0° |
| H30 | C27 | C28 | H31 | 110.7° | 65.0° |
| H31 | C28 | C29 | H32 | 98.6° | 175.1° |
| H31 | C28 | C29 | H33 | 20.3° | 65.0° |
| H31 | C28 | N36 | H54 | 31.5° | 145.1° |
| H34 | C31 | C32 | H35 | 0.5° | 0.1° |
| H35 | C32 | C33 | H36 | 0.1° | 0.2° |
| H36 | C33 | C34 | H37 | 0.2° | 0.2° |
| H37 | C34 | C35 | H38 | 0.3° | 0.3° |
| H45 | C48 | C49 | H46 | 0.2° | 0.0° |
| H46 | C49 | C50 | H47 | 0.1° | 0.1° |
| H47 | C50 | C51 | H48 | 0.1° | 0.0° |
| H48 | C51 | C52 | H49 | 0.5° | 0.1° |
