0SS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C13 | sing | 1.53Å | 1.54Å | |
| C16 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | C11 | sing | 1.51Å | 1.52Å | |
| N9 | C11 | doub | 1.31Å | 1.35Å | Aromatic |
| N9 | N8 | sing | 1.40Å | 1.26Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N8 | C4 | sing | 1.40Å | 1.47Å | |
| N8 | C10 | sing | 1.36Å | 1.35Å | Aromatic |
| C4 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.50Å | |
| C3 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N17 | sing | 1.39Å | 1.41Å | |
| O20 | C18 | doub | 1.22Å | 1.20Å | |
| N17 | C18 | sing | 1.35Å | 1.40Å | |
| C18 | N19 | sing | 1.35Å | 1.40Å | |
| N19 | C21 | sing | 1.47Å | 1.48Å | |
| N19 | C22 | sing | 1.47Å | 1.48Å | |
| C21 | C23 | sing | 1.53Å | 1.54Å | |
| C23 | N24 | sing | 1.47Å | 1.48Å | |
| C22 | C25 | sing | 1.53Å | 1.54Å | |
| C25 | N24 | sing | 1.47Å | 1.48Å | |
| N24 | C26 | sing | 1.47Å | 1.47Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C27 | N28 | sing | 1.46Å | 1.48Å | |
| N28 | C29 | sing | 1.35Å | 1.37Å | |
| O31 | C29 | doub | 1.22Å | 1.21Å | |
| C29 | N30 | sing | 1.35Å | 1.37Å | |
| N30 | C32 | sing | 1.39Å | 1.42Å | |
| C46 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
| C46 | C41 | sing | 1.39Å | 1.40Å | Aromatic |
| C45 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | doub | 1.36Å | 1.39Å | Aromatic |
| C32 | N35 | sing | 1.36Å | 1.34Å | Aromatic |
| C33 | C34 | sing | 1.40Å | 1.37Å | Aromatic |
| N35 | C41 | sing | 1.40Å | 1.47Å | |
| N35 | N36 | sing | 1.40Å | 1.27Å | Aromatic |
| C41 | C42 | doub | 1.39Å | 1.39Å | Aromatic |
| C40 | C37 | sing | 1.53Å | 1.53Å | |
| C44 | C47 | sing | 1.51Å | 1.51Å | |
| C44 | C43 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | N36 | doub | 1.31Å | 1.34Å | Aromatic |
| C34 | C37 | sing | 1.51Å | 1.53Å | |
| C37 | C39 | sing | 1.53Å | 1.52Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C42 | C43 | sing | 1.38Å | 1.40Å | Aromatic |
| N30 | H1 | sing | 0.97Å | 1.00Å | |
| C46 | H2 | sing | 1.08Å | 1.08Å | |
| C45 | H3 | sing | 1.08Å | 1.08Å | |
| C47 | H4 | sing | 1.09Å | 1.10Å | |
| C47 | H5 | sing | 1.09Å | 1.10Å | |
| C47 | H6 | sing | 1.09Å | 1.10Å | |
| C43 | H7 | sing | 1.08Å | 1.08Å | |
| C42 | H8 | sing | 1.08Å | 1.08Å | |
| C40 | H9 | sing | 1.09Å | 1.10Å | |
| C40 | H10 | sing | 1.09Å | 1.10Å | |
| C40 | H11 | sing | 1.09Å | 1.10Å | |
| C39 | H12 | sing | 1.09Å | 1.10Å | |
| C39 | H13 | sing | 1.09Å | 1.10Å | |
| C39 | H14 | sing | 1.09Å | 1.10Å | |
| C38 | H15 | sing | 1.09Å | 1.10Å | |
| C38 | H16 | sing | 1.09Å | 1.10Å | |
| C38 | H17 | sing | 1.09Å | 1.10Å | |
| C33 | H18 | sing | 1.08Å | 1.08Å | |
| N28 | H19 | sing | 0.97Å | 1.00Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| N17 | H33 | sing | 0.97Å | 1.00Å | |
| C12 | H34 | sing | 1.08Å | 1.08Å | |
| C16 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H39 | sing | 1.09Å | 1.10Å | |
| C15 | H40 | sing | 1.09Å | 1.10Å | |
| C14 | H41 | sing | 1.09Å | 1.10Å | |
| C14 | H42 | sing | 1.09Å | 1.10Å | |
| C14 | H43 | sing | 1.09Å | 1.10Å | |
| C2 | H44 | sing | 1.08Å | 1.08Å | |
| C6 | H45 | sing | 1.08Å | 1.08Å | |
| C5 | H46 | sing | 1.08Å | 1.08Å | |
| C7 | H47 | sing | 1.09Å | 1.10Å | |
| C7 | H48 | sing | 1.09Å | 1.10Å | |
| C7 | H49 | sing | 1.09Å | 1.10Å | |
| C1 | H50 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | C16 | 108.7° | 109.5° |
| C15 | C13 | C14 | 111.3° | 109.4° |
| C15 | C13 | C11 | 110.0° | 109.4° |
| C13 | C15 | H38 | 109.5° | 109.4° |
| C13 | C15 | H39 | 109.5° | 109.4° |
| C13 | C15 | H40 | 109.4° | 109.4° |
| C16 | C13 | C14 | 108.6° | 109.5° |
| C16 | C13 | C11 | 104.9° | 109.5° |
| C13 | C16 | H35 | 109.5° | 109.4° |
| C13 | C16 | H36 | 109.5° | 109.4° |
| C13 | C16 | H37 | 109.4° | 109.5° |
| C14 | C13 | C11 | 113.0° | 109.5° |
| C13 | C14 | H41 | 109.5° | 109.5° |
| C13 | C14 | H42 | 109.4° | 109.5° |
| C13 | C14 | H43 | 109.5° | 109.6° |
| C13 | C11 | N9 | 124.1° | 125.7° |
| C13 | C11 | C12 | 127.4° | 125.8° |
| C11 | N9 | N8 | 108.8° | 108.4° |
| N9 | C11 | C12 | 108.4° | 108.5° |
| N9 | N8 | C4 | 123.9° | 126.1° |
| N9 | N8 | C10 | 111.0° | 107.8° |
| C11 | C12 | C10 | 104.5° | 107.9° |
| C11 | C12 | H34 | 127.8° | 126.0° |
| C5 | C6 | C4 | 119.8° | 119.9° |
| C6 | C5 | C3 | 120.8° | 120.1° |
| C5 | C6 | H45 | 120.1° | 120.0° |
| C6 | C5 | H46 | 119.6° | 120.0° |
| C6 | C4 | N8 | 123.7° | 120.1° |
| C6 | C4 | C2 | 119.2° | 119.9° |
| C4 | C6 | H45 | 120.1° | 120.0° |
| C5 | C3 | C7 | 120.3° | 120.0° |
| C5 | C3 | C1 | 119.6° | 120.1° |
| C3 | C5 | H46 | 119.6° | 119.9° |
| C4 | N8 | C10 | 125.0° | 126.1° |
| N8 | C4 | C2 | 117.2° | 120.1° |
| N8 | C10 | C12 | 107.3° | 107.4° |
| N8 | C10 | N17 | 121.9° | 126.3° |
| C4 | C2 | C1 | 121.0° | 119.9° |
| C4 | C2 | H44 | 119.5° | 120.0° |
| C7 | C3 | C1 | 120.0° | 119.9° |
| C3 | C7 | H47 | 109.5° | 109.5° |
| C3 | C7 | H48 | 109.5° | 109.4° |
| C3 | C7 | H49 | 109.4° | 109.4° |
| C3 | C1 | C2 | 119.6° | 120.0° |
| C3 | C1 | H50 | 120.2° | 120.0° |
| C12 | C10 | N17 | 129.8° | 126.2° |
| C10 | C12 | H34 | 127.8° | 126.1° |
| C1 | C2 | H44 | 119.5° | 120.0° |
| C2 | C1 | H50 | 120.2° | 119.9° |
| C10 | N17 | C18 | 117.7° | 120.0° |
| C10 | N17 | H33 | 121.2° | 120.0° |
| O20 | C18 | N17 | 120.9° | 120.0° |
| O20 | C18 | N19 | 118.1° | 120.0° |
| N17 | C18 | N19 | 120.9° | 120.0° |
| C18 | N17 | H33 | 121.1° | 120.0° |
| C18 | N19 | C21 | 124.9° | 120.8° |
| C18 | N19 | C22 | 128.9° | 120.9° |
| C21 | N19 | C22 | 106.2° | 118.3° |
| N19 | C21 | C23 | 113.7° | 108.5° |
| N19 | C21 | H27 | 108.4° | 109.6° |
| N19 | C21 | H28 | 108.4° | 109.8° |
| N19 | C22 | C25 | 107.3° | 108.5° |
| N19 | C22 | H31 | 110.0° | 109.6° |
| N19 | C22 | H32 | 110.0° | 109.8° |
| C21 | C23 | N24 | 116.0° | 109.4° |
| C21 | C23 | H25 | 107.8° | 109.5° |
| C21 | C23 | H26 | 107.8° | 109.5° |
| C23 | C21 | H27 | 108.4° | 109.6° |
| C23 | C21 | H28 | 108.4° | 109.7° |
| C23 | N24 | C25 | 110.0° | 111.3° |
| C23 | N24 | C26 | 109.2° | 111.0° |
| N24 | C23 | H25 | 107.8° | 109.5° |
| N24 | C23 | H26 | 107.8° | 109.5° |
| C22 | C25 | N24 | 108.5° | 109.3° |
| C22 | C25 | H29 | 109.7° | 109.5° |
| C22 | C25 | H30 | 109.7° | 109.5° |
| C25 | C22 | H31 | 110.0° | 109.6° |
| C25 | C22 | H32 | 110.0° | 109.6° |
| C25 | N24 | C26 | 111.8° | 111.0° |
| N24 | C25 | H29 | 109.7° | 109.5° |
| N24 | C25 | H30 | 109.7° | 109.5° |
| N24 | C26 | C27 | 113.6° | 109.5° |
| N24 | C26 | H22 | 108.5° | 109.4° |
| N24 | C26 | H23 | 108.4° | 109.5° |
| C26 | C27 | N28 | 112.4° | 109.5° |
| C26 | C27 | H20 | 108.7° | 109.5° |
| C26 | C27 | H21 | 108.7° | 109.5° |
| C27 | C26 | H22 | 108.4° | 109.5° |
| C27 | C26 | H23 | 108.5° | 109.5° |
| C27 | N28 | C29 | 122.6° | 120.0° |
| C27 | N28 | H19 | 118.7° | 120.0° |
| N28 | C27 | H20 | 108.7° | 109.4° |
| N28 | C27 | H21 | 108.7° | 109.5° |
| N28 | C29 | O31 | 119.9° | 120.0° |
| N28 | C29 | N30 | 117.9° | 120.0° |
| C29 | N28 | H19 | 118.7° | 120.0° |
| O31 | C29 | N30 | 122.2° | 120.0° |
| C29 | N30 | C32 | 121.9° | 120.0° |
| C29 | N30 | H1 | 119.1° | 120.0° |
| N30 | C32 | C33 | 128.5° | 126.3° |
| N30 | C32 | N35 | 125.5° | 126.3° |
| C32 | N30 | H1 | 119.0° | 120.0° |
| C45 | C46 | C41 | 121.4° | 119.9° |
| C46 | C45 | C44 | 120.0° | 120.1° |
| C45 | C46 | H2 | 119.3° | 120.1° |
| C46 | C45 | H3 | 120.0° | 120.0° |
| C46 | C41 | N35 | 118.9° | 120.1° |
| C46 | C41 | C42 | 118.5° | 119.8° |
| C41 | C46 | H2 | 119.3° | 120.0° |
| C45 | C44 | C47 | 119.7° | 120.0° |
| C45 | C44 | C43 | 119.0° | 120.1° |
| C44 | C45 | H3 | 120.0° | 119.9° |
| C33 | C32 | N35 | 106.0° | 107.4° |
| C32 | C33 | C34 | 106.3° | 107.9° |
| C32 | C33 | H18 | 126.8° | 126.1° |
| C32 | N35 | C41 | 128.8° | 126.1° |
| C32 | N35 | N36 | 110.5° | 107.8° |
| C33 | C34 | N36 | 106.6° | 108.5° |
| C33 | C34 | C37 | 127.2° | 125.7° |
| C34 | C33 | H18 | 126.9° | 126.1° |
| C41 | N35 | N36 | 120.5° | 126.1° |
| N35 | C41 | C42 | 122.4° | 120.1° |
| N35 | N36 | C34 | 110.7° | 108.4° |
| C41 | C42 | C43 | 120.1° | 120.0° |
| C41 | C42 | H8 | 119.9° | 120.0° |
| C40 | C37 | C34 | 114.6° | 109.5° |
| C40 | C37 | C39 | 108.5° | 109.5° |
| C40 | C37 | C38 | 108.1° | 109.5° |
| C37 | C40 | H9 | 109.5° | 109.5° |
| C37 | C40 | H10 | 109.5° | 109.5° |
| C37 | C40 | H11 | 109.5° | 109.5° |
| C47 | C44 | C43 | 121.3° | 119.9° |
| C44 | C47 | H4 | 109.5° | 109.5° |
| C44 | C47 | H5 | 109.5° | 109.5° |
| C44 | C47 | H6 | 109.5° | 109.5° |
| C44 | C43 | C42 | 120.9° | 120.1° |
| C44 | C43 | H7 | 119.6° | 120.0° |
| N36 | C34 | C37 | 126.1° | 125.8° |
| C34 | C37 | C39 | 111.2° | 109.5° |
| C34 | C37 | C38 | 106.7° | 109.4° |
| C39 | C37 | C38 | 107.4° | 109.5° |
| C37 | C39 | H12 | 109.5° | 109.5° |
| C37 | C39 | H13 | 109.5° | 109.5° |
| C37 | C39 | H14 | 109.5° | 109.5° |
| C37 | C38 | H15 | 109.5° | 109.5° |
| C37 | C38 | H16 | 109.5° | 109.5° |
| C37 | C38 | H17 | 109.4° | 109.5° |
| C42 | C43 | H7 | 119.6° | 119.9° |
| C43 | C42 | H8 | 119.9° | 120.0° |
| H4 | C47 | H5 | 109.5° | 109.4° |
| H4 | C47 | H6 | 109.5° | 109.5° |
| H5 | C47 | H6 | 109.5° | 109.5° |
| H9 | C40 | H10 | 109.5° | 109.4° |
| H9 | C40 | H11 | 109.5° | 109.5° |
| H10 | C40 | H11 | 109.5° | 109.5° |
| H12 | C39 | H13 | 109.5° | 109.4° |
| H12 | C39 | H14 | 109.5° | 109.5° |
| H13 | C39 | H14 | 109.5° | 109.5° |
| H15 | C38 | H16 | 109.5° | 109.4° |
| H15 | C38 | H17 | 109.5° | 109.5° |
| H16 | C38 | H17 | 109.5° | 109.4° |
| H20 | C27 | H21 | 109.5° | 109.4° |
| H22 | C26 | H23 | 109.4° | 109.4° |
| H25 | C23 | H26 | 109.4° | 109.5° |
| H27 | C21 | H28 | 109.5° | 109.6° |
| H29 | C25 | H30 | 109.5° | 109.5° |
| H31 | C22 | H32 | 109.5° | 109.6° |
| H35 | C16 | H36 | 109.4° | 109.5° |
| H35 | C16 | H37 | 109.5° | 109.5° |
| H36 | C16 | H37 | 109.5° | 109.5° |
| H38 | C15 | H39 | 109.5° | 109.5° |
| H38 | C15 | H40 | 109.5° | 109.5° |
| H39 | C15 | H40 | 109.5° | 109.5° |
| H41 | C14 | H42 | 109.5° | 109.4° |
| H41 | C14 | H43 | 109.4° | 109.4° |
| H42 | C14 | H43 | 109.5° | 109.5° |
| H47 | C7 | H48 | 109.5° | 109.5° |
| H47 | C7 | H49 | 109.5° | 109.4° |
| H48 | C7 | H49 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | C16 | C14 | 121.2° | 120.0° |
| C15 | C13 | C16 | C11 | 117.6° | 120.0° |
| C15 | C13 | C14 | C11 | 124.4° | 119.9° |
| C15 | C13 | C11 | N9 | 39.2° | 135.0° |
| C15 | C13 | C11 | C12 | 141.8° | 45.0° |
| C15 | C13 | C16 | H35 | 180.0° | 180.0° |
| C15 | C13 | C16 | H36 | 60.0° | 60.0° |
| C15 | C13 | C16 | H37 | 60.0° | 60.0° |
| C13 | C15 | H38 | H39 | 120.0° | 120.0° |
| C13 | C15 | H38 | H40 | 120.0° | 120.0° |
| C13 | C15 | H39 | H40 | 120.0° | 120.0° |
| C15 | C13 | C14 | H41 | 180.0° | 180.0° |
| C15 | C13 | C14 | H42 | 60.0° | 60.1° |
| C15 | C13 | C14 | H43 | 60.0° | 60.0° |
| C16 | C13 | C14 | C11 | 116.0° | 120.1° |
| C16 | C13 | C11 | N9 | 77.5° | 15.0° |
| C16 | C13 | C11 | C12 | 101.5° | 165.0° |
| C13 | C16 | H35 | H36 | 120.0° | 119.9° |
| C13 | C16 | H35 | H37 | 120.0° | 120.0° |
| C13 | C16 | H36 | H37 | 119.9° | 120.0° |
| C16 | C13 | C15 | H38 | 180.0° | 60.0° |
| C16 | C13 | C15 | H39 | 60.0° | 60.0° |
| C16 | C13 | C15 | H40 | 60.0° | 180.0° |
| C16 | C13 | C14 | H41 | 60.4° | 60.0° |
| C16 | C13 | C14 | H42 | 179.6° | 59.9° |
| C16 | C13 | C14 | H43 | 59.5° | 180.0° |
| C14 | C13 | C11 | N9 | 164.4° | 105.0° |
| C14 | C13 | C11 | C12 | 16.7° | 75.0° |
| C14 | C13 | C16 | H35 | 58.7° | 60.0° |
| C14 | C13 | C16 | H36 | 61.3° | 180.0° |
| C14 | C13 | C16 | H37 | 178.8° | 60.0° |
| C14 | C13 | C15 | H38 | 60.5° | 60.0° |
| C14 | C13 | C15 | H39 | 179.5° | 180.0° |
| C14 | C13 | C15 | H40 | 59.5° | 60.0° |
| C13 | C14 | H41 | H42 | 120.0° | 120.0° |
| C13 | C14 | H41 | H43 | 120.0° | 120.1° |
| C13 | C14 | H42 | H43 | 120.0° | 120.1° |
| C13 | C11 | N9 | C12 | 179.1° | 180.0° |
| C13 | C11 | N9 | N8 | 178.8° | 179.8° |
| C13 | C11 | C12 | C10 | 178.0° | 180.0° |
| C13 | C11 | C12 | H34 | 2.1° | 0.1° |
| C11 | C13 | C16 | H35 | 62.4° | 60.0° |
| C11 | C13 | C16 | H36 | 177.6° | 59.9° |
| C11 | C13 | C16 | H37 | 57.6° | 180.0° |
| C11 | C13 | C15 | H38 | 65.7° | 180.0° |
| C11 | C13 | C15 | H39 | 54.4° | 60.0° |
| C11 | C13 | C15 | H40 | 174.4° | 60.0° |
| C11 | C13 | C14 | H41 | 55.6° | 60.1° |
| C11 | C13 | C14 | H42 | 64.4° | 180.0° |
| C11 | C13 | C14 | H43 | 175.5° | 59.9° |
| C11 | N9 | N8 | C4 | 179.9° | 180.0° |
| C11 | N9 | N8 | C10 | 0.6° | 0.4° |
| N9 | C11 | C12 | C10 | 1.1° | 0.0° |
| N9 | C11 | C12 | H34 | 178.9° | 179.9° |
| N8 | N9 | C11 | C12 | 0.4° | 0.3° |
| N9 | N8 | C4 | C6 | 53.8° | 144.7° |
| N9 | N8 | C4 | C10 | 179.4° | 179.5° |
| N9 | N8 | C4 | C2 | 127.3° | 35.1° |
| N9 | N8 | C10 | C12 | 1.4° | 0.4° |
| N9 | N8 | C10 | N17 | 170.8° | 179.9° |
| C11 | C12 | C10 | N8 | 1.5° | 0.2° |
| C11 | C12 | C10 | H34 | 180.0° | 179.9° |
| C11 | C12 | C10 | N17 | 169.8° | 180.0° |
| C5 | C6 | C4 | H45 | 180.0° | 179.9° |
| C6 | C5 | C3 | H46 | 180.0° | 179.9° |
| C5 | C6 | C4 | N8 | 179.9° | 180.0° |
| C5 | C6 | C4 | C2 | 1.0° | 0.3° |
| C6 | C5 | C3 | C7 | 179.9° | 180.0° |
| C6 | C5 | C3 | C1 | 0.4° | 0.2° |
| C4 | C6 | C5 | C3 | 0.8° | 0.0° |
| C6 | C4 | N8 | C2 | 179.0° | 179.8° |
| C6 | C4 | N8 | C10 | 126.8° | 35.8° |
| C6 | C4 | C2 | C1 | 0.7° | 0.2° |
| C6 | C4 | C2 | H44 | 179.3° | 179.7° |
| C4 | C6 | C5 | H46 | 179.2° | 180.0° |
| C5 | C3 | C7 | C1 | 179.7° | 179.8° |
| C5 | C3 | C1 | C2 | 0.1° | 0.3° |
| C3 | C5 | C6 | H45 | 179.1° | 179.9° |
| C5 | C3 | C7 | H47 | 90.1° | 89.9° |
| C5 | C3 | C7 | H48 | 149.9° | 150.0° |
| C5 | C3 | C7 | H49 | 29.8° | 30.0° |
| C5 | C3 | C1 | H50 | 179.9° | 179.8° |
| C4 | N8 | C10 | C12 | 179.2° | 180.0° |
| N8 | C4 | C2 | C1 | 179.7° | 180.0° |
| C4 | N8 | C10 | N17 | 9.7° | 0.3° |
| N8 | C4 | C2 | H44 | 0.3° | 0.0° |
| N8 | C4 | C6 | H45 | 0.0° | 0.1° |
| C10 | N8 | C4 | C2 | 52.1° | 144.4° |
| N8 | C10 | C12 | N17 | 168.4° | 179.7° |
| N8 | C10 | N17 | C18 | 58.9° | 179.7° |
| N8 | C10 | N17 | H33 | 121.1° | 0.3° |
| N8 | C10 | C12 | H34 | 178.5° | 179.7° |
| C4 | C2 | C1 | C3 | 0.2° | 0.0° |
| C4 | C2 | C1 | H44 | 180.0° | 180.0° |
| C2 | C4 | C6 | H45 | 179.0° | 179.7° |
| C4 | C2 | C1 | H50 | 179.8° | 180.0° |
| C7 | C3 | C1 | C2 | 179.8° | 179.9° |
| C7 | C3 | C5 | H46 | 0.1° | 0.1° |
| C3 | C7 | H47 | H48 | 120.0° | 120.0° |
| C3 | C7 | H47 | H49 | 120.0° | 120.0° |
| C3 | C7 | H48 | H49 | 120.0° | 120.0° |
| C7 | C3 | C1 | H50 | 0.2° | 0.0° |
| C3 | C1 | C2 | H50 | 180.0° | 179.9° |
| C3 | C1 | C2 | H44 | 179.8° | 180.0° |
| C1 | C3 | C5 | H46 | 179.6° | 179.7° |
| C1 | C3 | C7 | H47 | 90.2° | 90.3° |
| C1 | C3 | C7 | H48 | 29.8° | 29.8° |
| C1 | C3 | C7 | H49 | 149.8° | 149.8° |
| C12 | C10 | N17 | C18 | 108.0° | 0.1° |
| C12 | C10 | N17 | H33 | 72.0° | 180.0° |
| C10 | N17 | C18 | O20 | 7.0° | 5.0° |
| C10 | N17 | C18 | H33 | 180.0° | 179.9° |
| C10 | N17 | C18 | N19 | 177.3° | 174.9° |
| N17 | C10 | C12 | H34 | 10.2° | 0.0° |
| O20 | C18 | N17 | N19 | 175.8° | 179.9° |
| O20 | C18 | N19 | C21 | 0.9° | 174.8° |
| O20 | C18 | N19 | C22 | 179.6° | 5.2° |
| O20 | C18 | N17 | H33 | 173.0° | 174.9° |
| N17 | C18 | N19 | C21 | 176.7° | 5.3° |
| N17 | C18 | N19 | C22 | 4.5° | 174.7° |
| C18 | N19 | C21 | C22 | 179.0° | 180.0° |
| C18 | N19 | C21 | C23 | 127.5° | 128.8° |
| C18 | N19 | C22 | C25 | 113.4° | 128.8° |
| C18 | N19 | C21 | H27 | 6.9° | 111.5° |
| C18 | N19 | C21 | H28 | 111.9° | 9.0° |
| C18 | N19 | C22 | H31 | 127.0° | 9.1° |
| C18 | N19 | C22 | H32 | 6.3° | 111.4° |
| N19 | C18 | N17 | H33 | 2.8° | 5.2° |
| N19 | C21 | C23 | H27 | 120.6° | 119.7° |
| N19 | C21 | C23 | H28 | 120.7° | 119.9° |
| N19 | C21 | C23 | N24 | 42.7° | 53.8° |
| C21 | N19 | C22 | C25 | 67.7° | 51.2° |
| N19 | C21 | C23 | H25 | 78.3° | 173.8° |
| N19 | C21 | C23 | H26 | 163.7° | 66.2° |
| N19 | C21 | H27 | H28 | 118.0° | 120.6° |
| C21 | N19 | C22 | H31 | 51.9° | 170.9° |
| C21 | N19 | C22 | H32 | 172.6° | 68.6° |
| C22 | N19 | C21 | C23 | 53.5° | 51.2° |
| N19 | C22 | C25 | H31 | 119.7° | 119.7° |
| N19 | C22 | C25 | H32 | 119.7° | 119.9° |
| N19 | C22 | C25 | N24 | 71.7° | 53.9° |
| C22 | N19 | C21 | H27 | 174.2° | 68.5° |
| C22 | N19 | C21 | H28 | 67.1° | 171.0° |
| N19 | C22 | C25 | H29 | 168.5° | 66.1° |
| N19 | C22 | C25 | H30 | 48.2° | 173.9° |
| N19 | C22 | H31 | H32 | 121.0° | 120.6° |
| C21 | C23 | N24 | H25 | 121.0° | 120.0° |
| C21 | C23 | N24 | H26 | 121.0° | 120.0° |
| C21 | C23 | N24 | C25 | 43.2° | 63.1° |
| C21 | C23 | N24 | C26 | 166.1° | 172.8° |
| C21 | C23 | H25 | H26 | 117.0° | 120.0° |
| C23 | C21 | H27 | H28 | 118.1° | 120.4° |
| C23 | N24 | C25 | C22 | 56.5° | 63.1° |
| C23 | N24 | C25 | C26 | 121.5° | 124.1° |
| C23 | N24 | C26 | C27 | 169.7° | 170.0° |
| C23 | N24 | C26 | H22 | 69.7° | 50.0° |
| C23 | N24 | C26 | H23 | 49.0° | 69.9° |
| N24 | C23 | H25 | H26 | 117.0° | 120.1° |
| N24 | C23 | C21 | H27 | 163.3° | 65.9° |
| N24 | C23 | C21 | H28 | 78.0° | 173.7° |
| C23 | N24 | C25 | H29 | 176.4° | 56.8° |
| C23 | N24 | C25 | H30 | 63.3° | 176.9° |
| C22 | C25 | N24 | H29 | 119.8° | 119.9° |
| C22 | C25 | N24 | H30 | 119.8° | 120.0° |
| C22 | C25 | N24 | C26 | 178.0° | 172.8° |
| C22 | C25 | H29 | H30 | 120.4° | 120.1° |
| C25 | C22 | H31 | H32 | 121.0° | 120.3° |
| C25 | N24 | C26 | C27 | 68.4° | 65.7° |
| C25 | N24 | C26 | H22 | 52.3° | 174.3° |
| C25 | N24 | C26 | H23 | 171.0° | 54.4° |
| C25 | N24 | C23 | H25 | 77.8° | 176.9° |
| C25 | N24 | C23 | H26 | 164.1° | 56.9° |
| N24 | C25 | H29 | H30 | 120.4° | 120.1° |
| N24 | C25 | C22 | H31 | 48.0° | 173.5° |
| N24 | C25 | C22 | H32 | 168.6° | 66.1° |
| N24 | C26 | C27 | H22 | 120.6° | 120.0° |
| N24 | C26 | C27 | H23 | 120.6° | 120.0° |
| N24 | C26 | C27 | N28 | 42.0° | 180.0° |
| N24 | C26 | C27 | H20 | 78.5° | 60.0° |
| N24 | C26 | C27 | H21 | 162.4° | 60.0° |
| N24 | C26 | H22 | H23 | 118.1° | 119.9° |
| C26 | N24 | C23 | H25 | 45.2° | 52.8° |
| C26 | N24 | C23 | H26 | 72.9° | 67.3° |
| C26 | N24 | C25 | H29 | 62.2° | 67.3° |
| C26 | N24 | C25 | H30 | 58.1° | 52.7° |
| C26 | C27 | N28 | H20 | 120.5° | 120.0° |
| C26 | C27 | N28 | H21 | 120.5° | 120.1° |
| C26 | C27 | N28 | C29 | 141.3° | 180.0° |
| C26 | C27 | N28 | H19 | 38.7° | 0.1° |
| C26 | C27 | H20 | H21 | 118.7° | 120.0° |
| C27 | C26 | H22 | H23 | 118.1° | 120.0° |
| C27 | N28 | C29 | H19 | 180.0° | 179.9° |
| C27 | N28 | C29 | O31 | 21.9° | 0.0° |
| C27 | N28 | C29 | N30 | 155.8° | 179.8° |
| N28 | C27 | H20 | H21 | 118.7° | 119.9° |
| N28 | C27 | C26 | H22 | 162.6° | 60.0° |
| N28 | C27 | C26 | H23 | 78.7° | 59.9° |
| N28 | C29 | O31 | N30 | 177.6° | 179.7° |
| N28 | C29 | N30 | C32 | 177.5° | 179.7° |
| N28 | C29 | N30 | H1 | 2.5° | 0.2° |
| C29 | N28 | C27 | H20 | 20.9° | 60.0° |
| C29 | N28 | C27 | H21 | 98.2° | 59.9° |
| O31 | C29 | N30 | C32 | 0.1° | 0.0° |
| O31 | C29 | N30 | H1 | 179.9° | 180.0° |
| O31 | C29 | N28 | H19 | 158.1° | 180.0° |
| C29 | N30 | C32 | H1 | 180.0° | 179.9° |
| C29 | N30 | C32 | C33 | 23.9° | 0.1° |
| C29 | N30 | C32 | N35 | 152.7° | 179.7° |
| N30 | C29 | N28 | H19 | 24.2° | 0.3° |
| N30 | C32 | C33 | N35 | 177.1° | 179.6° |
| N30 | C32 | C33 | C34 | 175.6° | 179.9° |
| N30 | C32 | N35 | C41 | 0.7° | 0.0° |
| N30 | C32 | N35 | N36 | 175.5° | 180.0° |
| N30 | C32 | C33 | H18 | 4.4° | 0.1° |
| C45 | C46 | C41 | H2 | 180.0° | 179.9° |
| C46 | C45 | C44 | H3 | 180.0° | 180.0° |
| C45 | C46 | C41 | N35 | 177.6° | 180.0° |
| C45 | C46 | C41 | C42 | 2.9° | 0.4° |
| C46 | C45 | C44 | C47 | 179.2° | 180.0° |
| C46 | C45 | C44 | C43 | 1.0° | 0.0° |
| C41 | C46 | C45 | C44 | 2.0° | 0.1° |
| C46 | C41 | N35 | C32 | 42.7° | 34.7° |
| C46 | C41 | N35 | C42 | 174.5° | 179.7° |
| C46 | C41 | N35 | N36 | 131.6° | 145.3° |
| C46 | C41 | C42 | C43 | 2.8° | 0.6° |
| C41 | C46 | C45 | H3 | 178.0° | 180.0° |
| C46 | C41 | C42 | H8 | 177.2° | 179.7° |
| C45 | C44 | C47 | C43 | 179.8° | 180.0° |
| C45 | C44 | C43 | C42 | 0.9° | 0.3° |
| C44 | C45 | C46 | H2 | 178.0° | 179.9° |
| C45 | C44 | C47 | H4 | 90.1° | 90.0° |
| C45 | C44 | C47 | H5 | 149.9° | 150.0° |
| C45 | C44 | C47 | H6 | 29.9° | 30.0° |
| C45 | C44 | C43 | H7 | 179.1° | 180.0° |
| C32 | C33 | C34 | H18 | 180.0° | 179.8° |
| C33 | C32 | N35 | C41 | 176.5° | 179.7° |
| C33 | C32 | N35 | N36 | 1.7° | 0.3° |
| C32 | C33 | C34 | N36 | 0.9° | 0.4° |
| C32 | C33 | C34 | C37 | 178.6° | 179.8° |
| C33 | C32 | N30 | H1 | 156.1° | 180.0° |
| N35 | C32 | C33 | C34 | 1.6° | 0.5° |
| C32 | N35 | C41 | N36 | 174.3° | 180.0° |
| C32 | N35 | C41 | C42 | 142.8° | 145.0° |
| C32 | N35 | N36 | C34 | 1.2° | 0.0° |
| N35 | C32 | N30 | H1 | 27.3° | 0.4° |
| N35 | C32 | C33 | H18 | 178.5° | 179.7° |
| C33 | C34 | N36 | N35 | 0.1° | 0.2° |
| C33 | C34 | C37 | C40 | 45.4° | 44.8° |
| C33 | C34 | N36 | C37 | 177.7° | 179.8° |
| C33 | C34 | C37 | C39 | 168.9° | 75.3° |
| C33 | C34 | C37 | C38 | 74.2° | 164.7° |
| C41 | N35 | N36 | C34 | 176.5° | 180.0° |
| N35 | C41 | C42 | C43 | 177.3° | 179.7° |
| N35 | C41 | C46 | H2 | 2.4° | 0.1° |
| N35 | C41 | C42 | H8 | 2.7° | 0.0° |
| N36 | N35 | C41 | C42 | 42.9° | 35.0° |
| N35 | N36 | C34 | C37 | 177.6° | 180.0° |
| C41 | C42 | C43 | C44 | 1.8° | 0.6° |
| C41 | C42 | C43 | H8 | 180.0° | 179.7° |
| C42 | C41 | C46 | H2 | 177.1° | 179.8° |
| C41 | C42 | C43 | H7 | 178.2° | 179.7° |
| C40 | C37 | C34 | N36 | 137.3° | 135.0° |
| C40 | C37 | C34 | C39 | 123.5° | 120.1° |
| C40 | C37 | C34 | C38 | 119.7° | 120.0° |
| C40 | C37 | C39 | C38 | 116.7° | 120.0° |
| C37 | C40 | H9 | H10 | 120.0° | 120.0° |
| C37 | C40 | H9 | H11 | 120.0° | 120.1° |
| C37 | C40 | H10 | H11 | 120.0° | 120.1° |
| C40 | C37 | C39 | H12 | 180.0° | 180.0° |
| C40 | C37 | C39 | H13 | 60.0° | 60.0° |
| C40 | C37 | C39 | H14 | 60.0° | 60.0° |
| C40 | C37 | C38 | H15 | 180.0° | 59.9° |
| C40 | C37 | C38 | H16 | 60.0° | 60.0° |
| C40 | C37 | C38 | H17 | 60.0° | 180.0° |
| C47 | C44 | C43 | C42 | 179.3° | 179.7° |
| C47 | C44 | C45 | H3 | 0.8° | 0.0° |
| C44 | C47 | H4 | H5 | 120.0° | 120.0° |
| C44 | C47 | H4 | H6 | 120.0° | 120.0° |
| C44 | C47 | H5 | H6 | 120.0° | 120.0° |
| C47 | C44 | C43 | H7 | 0.7° | 0.0° |
| C44 | C43 | C42 | H7 | 180.0° | 179.7° |
| C43 | C44 | C45 | H3 | 179.0° | 180.0° |
| C43 | C44 | C47 | H4 | 90.1° | 90.0° |
| C43 | C44 | C47 | H5 | 29.9° | 30.0° |
| C43 | C44 | C47 | H6 | 149.9° | 150.0° |
| C44 | C43 | C42 | H8 | 178.2° | 179.8° |
| N36 | C34 | C37 | C39 | 13.8° | 105.0° |
| N36 | C34 | C37 | C38 | 103.0° | 15.0° |
| N36 | C34 | C33 | H18 | 179.1° | 179.8° |
| C34 | C37 | C39 | C38 | 116.4° | 119.9° |
| C34 | C37 | C40 | H9 | 180.0° | 60.1° |
| C34 | C37 | C40 | H10 | 60.0° | 180.0° |
| C34 | C37 | C40 | H11 | 60.0° | 60.0° |
| C34 | C37 | C39 | H12 | 53.1° | 60.0° |
| C34 | C37 | C39 | H13 | 66.9° | 179.9° |
| C34 | C37 | C39 | H14 | 173.1° | 60.0° |
| C34 | C37 | C38 | H15 | 56.3° | 60.0° |
| C34 | C37 | C38 | H16 | 176.3° | 180.0° |
| C34 | C37 | C38 | H17 | 63.7° | 60.0° |
| C37 | C34 | C33 | H18 | 1.4° | 0.0° |
| C39 | C37 | C40 | H9 | 55.0° | 60.0° |
| C39 | C37 | C40 | H10 | 65.0° | 59.9° |
| C39 | C37 | C40 | H11 | 175.1° | 180.0° |
| C37 | C39 | H12 | H13 | 120.0° | 120.0° |
| C37 | C39 | H12 | H14 | 120.0° | 120.0° |
| C37 | C39 | H13 | H14 | 120.0° | 120.0° |
| C39 | C37 | C38 | H15 | 63.1° | 180.0° |
| C39 | C37 | C38 | H16 | 56.9° | 60.0° |
| C39 | C37 | C38 | H17 | 176.9° | 60.0° |
| C38 | C37 | C40 | H9 | 61.2° | 180.0° |
| C38 | C37 | C40 | H10 | 178.8° | 60.1° |
| C38 | C37 | C40 | H11 | 58.9° | 60.0° |
| C38 | C37 | C39 | H12 | 63.3° | 60.0° |
| C38 | C37 | C39 | H13 | 176.7° | 60.0° |
| C38 | C37 | C39 | H14 | 56.7° | 180.0° |
| C37 | C38 | H15 | H16 | 120.0° | 120.0° |
| C37 | C38 | H15 | H17 | 120.0° | 120.1° |
| C37 | C38 | H16 | H17 | 120.0° | 120.0° |
| H2 | C46 | C45 | H3 | 2.0° | 0.1° |
| H4 | C47 | H5 | H6 | 120.0° | 120.1° |
| H7 | C43 | C42 | H8 | 1.8° | 0.0° |
| H9 | C40 | H10 | H11 | 120.0° | 119.9° |
| H12 | C39 | H13 | H14 | 120.0° | 120.0° |
| H15 | C38 | H16 | H17 | 120.0° | 119.9° |
| H19 | N28 | C27 | H20 | 159.1° | 120.1° |
| H19 | N28 | C27 | H21 | 81.8° | 120.0° |
| H20 | C27 | C26 | H22 | 42.2° | NaN° |
| H20 | C27 | C26 | H23 | 160.9° | 60.0° |
| H21 | C27 | C26 | H22 | 76.9° | 60.0° |
| H21 | C27 | C26 | H23 | 41.8° | 180.0° |
| H25 | C23 | C21 | H27 | 42.4° | 54.1° |
| H25 | C23 | C21 | H28 | 161.1° | 66.3° |
| H26 | C23 | C21 | H27 | 75.7° | 174.1° |
| H26 | C23 | C21 | H28 | 43.0° | 53.7° |
| H29 | C25 | C22 | H31 | 71.9° | 53.6° |
| H29 | C25 | C22 | H32 | 48.8° | 174.0° |
| H30 | C25 | C22 | H31 | 167.8° | 66.4° |
| H30 | C25 | C22 | H32 | 71.5° | 53.9° |
| H35 | C16 | H36 | H37 | 120.0° | 120.1° |
| H38 | C15 | H39 | H40 | 120.0° | 120.1° |
| H41 | C14 | H42 | H43 | 120.0° | 119.9° |
| H44 | C2 | C1 | H50 | 0.2° | 0.1° |
| H45 | C6 | C5 | H46 | 0.9° | 0.0° |
| H47 | C7 | H48 | H49 | 120.0° | 120.0° |
