6KG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.37Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.49Å | |
| C22 | C23 | sing | 1.53Å | 1.49Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| O13 | C12 | doub | 1.21Å | 1.23Å | |
| C23 | C18 | sing | 1.53Å | 1.51Å | |
| C8 | C12 | sing | 1.51Å | 1.53Å | |
| C8 | N9 | sing | 1.47Å | 1.47Å | |
| C12 | N14 | sing | 1.35Å | 1.34Å | |
| N11 | N10 | doub | 1.12Å | 1.14Å | |
| N10 | N9 | doub | 1.12Å | 1.14Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.47Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| N14 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C24 | sing | 1.51Å | 1.52Å | |
| C24 | O25 | doub | 1.21Å | 1.23Å | |
| C24 | N26 | sing | 1.35Å | 1.34Å | |
| C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| N26 | C27 | sing | 1.47Å | 1.46Å | |
| C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.53Å | 1.50Å | |
| C27 | C35 | sing | 1.51Å | 1.52Å | |
| C29 | C28 | sing | 1.51Å | 1.39Å | |
| C29 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| O36 | C35 | doub | 1.21Å | 1.23Å | |
| C33 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C35 | N37 | sing | 1.35Å | 1.34Å | |
| N37 | C38 | sing | 1.46Å | 1.46Å | |
| C41 | C40 | sing | 1.53Å | 1.52Å | |
| O47 | C46 | sing | 1.43Å | 1.43Å | |
| C48 | C45 | sing | 1.53Å | 1.55Å | |
| C40 | C42 | sing | 1.53Å | 1.53Å | |
| C40 | C39 | sing | 1.53Å | 1.52Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C38 | C43 | sing | 1.53Å | 1.53Å | |
| C46 | C45 | sing | 1.53Å | 1.52Å | |
| C45 | C43 | sing | 1.53Å | 1.58Å | |
| C43 | O44 | sing | 1.43Å | 1.42Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| N14 | H21 | sing | 0.97Å | 1.00Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| N26 | H29 | sing | 0.97Å | 1.00Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.08Å | 1.08Å | |
| C31 | H32 | sing | 1.08Å | 1.08Å | |
| C32 | H33 | sing | 1.08Å | 1.08Å | |
| C33 | H34 | sing | 1.08Å | 1.08Å | |
| C34 | H35 | sing | 1.08Å | 1.08Å | |
| N37 | H36 | sing | 0.97Å | 1.00Å | |
| C38 | H37 | sing | 1.09Å | 1.10Å | |
| C39 | H38 | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H41 | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H43 | sing | 1.09Å | 1.10Å | |
| C41 | H44 | sing | 1.09Å | 1.10Å | |
| C41 | H45 | sing | 1.09Å | 1.10Å | |
| C41 | H46 | sing | 1.09Å | 1.10Å | |
| C43 | H47 | sing | 1.09Å | 1.10Å | |
| O44 | H48 | sing | 0.97Å | 0.95Å | |
| C45 | H49 | sing | 1.09Å | 1.10Å | |
| C48 | H50 | sing | 1.09Å | 1.10Å | |
| C48 | H51 | sing | 1.09Å | 1.10Å | |
| C48 | H52 | sing | 1.09Å | 1.10Å | |
| C46 | H53 | sing | 1.09Å | 1.10Å | |
| C46 | H54 | sing | 1.09Å | 1.10Å | |
| O47 | H55 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 119.9° | 119.9° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| C4 | C5 | H2 | 120.1° | 120.0° |
| C5 | C6 | C1 | 120.4° | 120.0° |
| C6 | C5 | H2 | 120.1° | 120.0° |
| C5 | C6 | H3 | 119.8° | 119.9° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C3 | C4 | H1 | 120.1° | 120.0° |
| C4 | C3 | H19 | 119.8° | 120.0° |
| C6 | C1 | C2 | 119.7° | 120.0° |
| C6 | C1 | C7 | 118.8° | 120.0° |
| C1 | C6 | H3 | 119.8° | 120.0° |
| C3 | C2 | C1 | 119.8° | 120.0° |
| C3 | C2 | H18 | 120.1° | 120.0° |
| C2 | C3 | H19 | 119.8° | 120.0° |
| C2 | C1 | C7 | 121.4° | 120.0° |
| C1 | C2 | H18 | 120.1° | 120.0° |
| C1 | C7 | C8 | 109.8° | 109.5° |
| C1 | C7 | H4 | 109.4° | 109.5° |
| C1 | C7 | H5 | 109.4° | 109.5° |
| C7 | C8 | C12 | 113.4° | 109.5° |
| C7 | C8 | N9 | 109.0° | 109.5° |
| C8 | C7 | H4 | 109.4° | 109.4° |
| C8 | C7 | H5 | 109.4° | 109.5° |
| C7 | C8 | H6 | 108.7° | 109.5° |
| C21 | C22 | C23 | 106.9° | 109.5° |
| C22 | C21 | C20 | 109.9° | 109.4° |
| C22 | C21 | H12 | 109.4° | 109.5° |
| C22 | C21 | H13 | 109.4° | 109.5° |
| C21 | C22 | H14 | 110.1° | 109.5° |
| C21 | C22 | H15 | 110.1° | 109.4° |
| C22 | C23 | C18 | 107.9° | 109.5° |
| C23 | C22 | H14 | 110.1° | 109.5° |
| C23 | C22 | H15 | 110.1° | 109.5° |
| C22 | C23 | H27 | 109.9° | 109.5° |
| C22 | C23 | H28 | 109.9° | 109.5° |
| C21 | C20 | C19 | 110.7° | 109.5° |
| C21 | C20 | H10 | 109.2° | 109.5° |
| C21 | C20 | H11 | 109.2° | 109.5° |
| C20 | C21 | H12 | 109.4° | 109.4° |
| C20 | C21 | H13 | 109.4° | 109.5° |
| O13 | C12 | C8 | 122.5° | 120.0° |
| O13 | C12 | N14 | 125.0° | 120.0° |
| C23 | C18 | C19 | 108.6° | 109.5° |
| C23 | C18 | C17 | 108.4° | 109.5° |
| C23 | C18 | H24 | 110.0° | 109.4° |
| C18 | C23 | H27 | 109.9° | 109.5° |
| C18 | C23 | H28 | 109.9° | 109.5° |
| C12 | C8 | N9 | 107.5° | 109.5° |
| C8 | C12 | N14 | 112.5° | 120.0° |
| C12 | C8 | H6 | 108.8° | 109.4° |
| C8 | N9 | N10 | 117.0° | 120.0° |
| N9 | C8 | H6 | 109.5° | 109.4° |
| C12 | N14 | C15 | 123.9° | 120.0° |
| C12 | N14 | H21 | 118.1° | 120.0° |
| N11 | N10 | N9 | 179.9° | 179.9° |
| C20 | C19 | C18 | 104.2° | 109.5° |
| C19 | C20 | H10 | 109.1° | 109.5° |
| C19 | C20 | H11 | 109.2° | 109.5° |
| C20 | C19 | H25 | 110.8° | 109.5° |
| C20 | C19 | H26 | 110.8° | 109.5° |
| C19 | C18 | C17 | 109.5° | 109.5° |
| C19 | C18 | H24 | 110.5° | 109.5° |
| C18 | C19 | H25 | 110.8° | 109.5° |
| C18 | C19 | H26 | 110.8° | 109.5° |
| C18 | C17 | C16 | 102.3° | 109.5° |
| C18 | C17 | H8 | 111.3° | 109.5° |
| C18 | C17 | H9 | 111.2° | 109.4° |
| C17 | C18 | H24 | 109.8° | 109.4° |
| C17 | C16 | C15 | 104.3° | 109.5° |
| C16 | C17 | H8 | 111.2° | 109.5° |
| C16 | C17 | H9 | 111.2° | 109.4° |
| C17 | C16 | H22 | 110.8° | 109.5° |
| C17 | C16 | H23 | 110.8° | 109.5° |
| C16 | C15 | N14 | 109.3° | 109.4° |
| C16 | C15 | C24 | 109.5° | 109.5° |
| C16 | C15 | H7 | 110.7° | 109.5° |
| C15 | C16 | H22 | 110.7° | 109.5° |
| C15 | C16 | H23 | 110.7° | 109.5° |
| N14 | C15 | C24 | 105.5° | 109.5° |
| N14 | C15 | H7 | 111.2° | 109.4° |
| C15 | N14 | H21 | 118.1° | 120.0° |
| C15 | C24 | O25 | 120.2° | 120.0° |
| C15 | C24 | N26 | 116.7° | 120.0° |
| C24 | C15 | H7 | 110.4° | 109.5° |
| O25 | C24 | N26 | 123.0° | 120.0° |
| C24 | N26 | C27 | 117.7° | 120.0° |
| C24 | N26 | H29 | 121.1° | 120.1° |
| C30 | C31 | C32 | 120.7° | 120.0° |
| C31 | C30 | C29 | 119.3° | 120.0° |
| C31 | C30 | H31 | 120.3° | 120.0° |
| C30 | C31 | H32 | 119.7° | 120.0° |
| C31 | C32 | C33 | 119.7° | 120.0° |
| C32 | C31 | H32 | 119.7° | 120.0° |
| C31 | C32 | H33 | 120.1° | 120.0° |
| N26 | C27 | C28 | 111.0° | 109.5° |
| N26 | C27 | C35 | 113.4° | 109.4° |
| C27 | N26 | H29 | 121.2° | 119.9° |
| N26 | C27 | H30 | 109.0° | 109.5° |
| C30 | C29 | C28 | 123.5° | 120.0° |
| C30 | C29 | C34 | 119.5° | 120.0° |
| C29 | C30 | H31 | 120.4° | 120.0° |
| C32 | C33 | C34 | 119.2° | 120.0° |
| C33 | C32 | H33 | 120.2° | 120.0° |
| C32 | C33 | H34 | 120.4° | 120.0° |
| C28 | C27 | C35 | 106.7° | 109.5° |
| C27 | C28 | C29 | 107.2° | 109.4° |
| C27 | C28 | H16 | 110.1° | 109.5° |
| C27 | C28 | H17 | 110.0° | 109.5° |
| C28 | C27 | H30 | 108.5° | 109.5° |
| C27 | C35 | O36 | 122.3° | 120.0° |
| C27 | C35 | N37 | 112.7° | 120.0° |
| C35 | C27 | H30 | 108.2° | 109.4° |
| C28 | C29 | C34 | 117.0° | 120.0° |
| C29 | C28 | H16 | 110.0° | 109.5° |
| C29 | C28 | H17 | 110.1° | 109.4° |
| C29 | C34 | C33 | 121.7° | 120.0° |
| C29 | C34 | H35 | 119.2° | 120.0° |
| O36 | C35 | N37 | 125.0° | 120.0° |
| C34 | C33 | H34 | 120.4° | 120.0° |
| C33 | C34 | H35 | 119.2° | 120.0° |
| C35 | N37 | C38 | 121.4° | 120.0° |
| C35 | N37 | H36 | 119.3° | 120.0° |
| N37 | C38 | C39 | 110.3° | 109.4° |
| N37 | C38 | C43 | 111.6° | 109.5° |
| C38 | N37 | H36 | 119.3° | 120.0° |
| N37 | C38 | H37 | 110.6° | 109.5° |
| C41 | C40 | C42 | 109.0° | 109.4° |
| C41 | C40 | C39 | 109.5° | 109.5° |
| C41 | C40 | H40 | 110.4° | 109.5° |
| C40 | C41 | H44 | 109.5° | 109.5° |
| C40 | C41 | H45 | 109.5° | 109.5° |
| C40 | C41 | H46 | 109.5° | 109.5° |
| O47 | C46 | C45 | 103.9° | 109.4° |
| O47 | C46 | H53 | 110.9° | 109.5° |
| O47 | C46 | H54 | 110.8° | 109.4° |
| C46 | O47 | H55 | 109.5° | 114.0° |
| C48 | C45 | C46 | 106.0° | 109.5° |
| C48 | C45 | C43 | 108.2° | 109.5° |
| C48 | C45 | H49 | 111.2° | 109.5° |
| C45 | C48 | H50 | 109.5° | 109.5° |
| C45 | C48 | H51 | 109.5° | 109.5° |
| C45 | C48 | H52 | 109.5° | 109.5° |
| C42 | C40 | C39 | 107.0° | 109.5° |
| C42 | C40 | H40 | 110.4° | 109.5° |
| C40 | C42 | H41 | 109.5° | 109.5° |
| C40 | C42 | H42 | 109.5° | 109.5° |
| C40 | C42 | H43 | 109.4° | 109.5° |
| C40 | C39 | C38 | 110.0° | 109.5° |
| C40 | C39 | H38 | 109.3° | 109.4° |
| C40 | C39 | H39 | 109.3° | 109.4° |
| C39 | C40 | H40 | 110.5° | 109.5° |
| C39 | C38 | C43 | 104.8° | 109.5° |
| C39 | C38 | H37 | 109.7° | 109.5° |
| C38 | C39 | H38 | 109.4° | 109.5° |
| C38 | C39 | H39 | 109.3° | 109.5° |
| C38 | C43 | C45 | 115.3° | 109.5° |
| C38 | C43 | O44 | 109.4° | 109.5° |
| C43 | C38 | H37 | 109.6° | 109.5° |
| C38 | C43 | H47 | 107.2° | 109.4° |
| C46 | C45 | C43 | 108.8° | 109.5° |
| C46 | C45 | H49 | 111.6° | 109.5° |
| C45 | C46 | H53 | 110.9° | 109.5° |
| C45 | C46 | H54 | 110.9° | 109.5° |
| C45 | C43 | O44 | 109.5° | 109.5° |
| C45 | C43 | H47 | 106.7° | 109.5° |
| C43 | C45 | H49 | 110.8° | 109.5° |
| O44 | C43 | H47 | 108.5° | 109.5° |
| C43 | O44 | H48 | 109.5° | 114.0° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.4° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H16 | C28 | H17 | 109.5° | 109.5° |
| H22 | C16 | H23 | 109.4° | 109.4° |
| H25 | C19 | H26 | 109.4° | 109.4° |
| H27 | C23 | H28 | 109.4° | 109.4° |
| H38 | C39 | H39 | 109.5° | 109.5° |
| H41 | C42 | H42 | 109.5° | 109.4° |
| H41 | C42 | H43 | 109.5° | 109.5° |
| H42 | C42 | H43 | 109.5° | 109.5° |
| H44 | C41 | H45 | 109.5° | 109.5° |
| H44 | C41 | H46 | 109.5° | 109.5° |
| H45 | C41 | H46 | 109.5° | 109.5° |
| H50 | C48 | H51 | 109.5° | 109.4° |
| H50 | C48 | H52 | 109.5° | 109.4° |
| H51 | C48 | H52 | 109.5° | 109.5° |
| H53 | C46 | H54 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.2° |
| C4 | C5 | C6 | H3 | 179.3° | 180.0° |
| C5 | C4 | C3 | H19 | 179.9° | 179.7° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 1.3° | 0.4° |
| C5 | C6 | C1 | C7 | 179.1° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | H19 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.5° | 0.6° |
| C3 | C4 | C5 | H2 | 179.9° | 179.9° |
| C4 | C3 | C2 | H18 | 179.5° | 179.9° |
| C6 | C1 | C2 | C3 | 1.2° | 0.6° |
| C6 | C1 | C2 | C7 | 177.8° | 179.7° |
| C6 | C1 | C7 | C8 | 157.1° | 90.0° |
| C1 | C6 | C5 | H2 | 179.4° | 180.0° |
| C6 | C1 | C7 | H4 | 37.0° | 30.0° |
| C6 | C1 | C7 | H5 | 82.9° | 150.0° |
| C6 | C1 | C2 | H18 | 178.8° | 180.0° |
| C3 | C2 | C1 | H18 | 180.0° | 179.4° |
| C3 | C2 | C1 | C7 | 178.9° | 179.7° |
| C2 | C3 | C4 | H1 | 179.9° | 179.9° |
| C2 | C1 | C7 | C8 | 25.2° | 90.4° |
| C2 | C1 | C6 | H3 | 178.7° | 179.7° |
| C2 | C1 | C7 | H4 | 145.2° | 149.7° |
| C2 | C1 | C7 | H5 | 94.9° | 29.6° |
| C1 | C2 | C3 | H19 | 179.5° | 179.4° |
| C1 | C7 | C8 | H4 | 120.1° | 120.0° |
| C1 | C7 | C8 | H5 | 120.1° | 120.0° |
| C1 | C7 | C8 | C12 | 44.5° | 175.0° |
| C1 | C7 | C8 | N9 | 164.2° | 65.0° |
| C7 | C1 | C6 | H3 | 0.9° | 0.0° |
| C1 | C7 | H4 | H5 | 119.8° | 120.0° |
| C1 | C7 | C8 | H6 | 76.6° | 55.0° |
| C7 | C1 | C2 | H18 | 1.1° | 0.3° |
| C7 | C8 | C12 | O13 | 0.6° | 100.0° |
| C7 | C8 | C12 | N9 | 120.5° | 120.0° |
| C7 | C8 | C12 | H6 | 121.0° | 120.0° |
| C7 | C8 | N9 | H6 | 118.7° | 120.0° |
| C7 | C8 | C12 | N14 | 178.5° | 79.9° |
| C7 | C8 | N9 | N10 | 48.4° | 65.0° |
| C8 | C7 | H4 | H5 | 119.8° | 120.0° |
| C21 | C22 | C23 | H14 | 119.6° | 120.0° |
| C21 | C22 | C23 | H15 | 119.6° | 119.9° |
| C22 | C21 | C20 | H12 | 120.0° | 119.9° |
| C22 | C21 | C20 | H13 | 120.0° | 120.0° |
| C21 | C22 | C23 | C18 | 63.5° | 60.0° |
| C22 | C21 | C20 | C19 | 58.8° | 60.0° |
| C22 | C21 | C20 | H10 | 179.0° | 180.0° |
| C22 | C21 | C20 | H11 | 61.4° | 60.0° |
| C22 | C21 | H12 | H13 | 119.8° | 120.1° |
| C21 | C22 | H14 | H15 | 121.2° | 120.0° |
| C21 | C22 | C23 | H27 | 176.7° | 180.0° |
| C21 | C22 | C23 | H28 | 56.2° | 60.0° |
| C23 | C22 | C21 | C20 | 57.9° | 60.0° |
| C22 | C23 | C18 | H27 | 119.8° | 120.0° |
| C22 | C23 | C18 | H28 | 119.8° | 120.0° |
| C22 | C23 | C18 | C19 | 70.7° | 60.0° |
| C22 | C23 | C18 | C17 | 170.4° | 180.0° |
| C23 | C22 | C21 | H12 | 62.1° | 180.0° |
| C23 | C22 | C21 | H13 | 178.0° | 60.0° |
| C23 | C22 | H14 | H15 | 121.2° | 120.0° |
| C22 | C23 | C18 | H24 | 50.4° | 60.0° |
| C22 | C23 | H27 | H28 | 120.7° | 120.0° |
| C21 | C20 | C19 | H10 | 120.2° | 120.0° |
| C21 | C20 | C19 | H11 | 120.2° | 120.0° |
| C21 | C20 | C19 | C18 | 61.0° | 60.0° |
| C21 | C20 | H10 | H11 | 119.5° | 120.0° |
| C20 | C21 | H12 | H13 | 119.8° | 120.0° |
| C20 | C21 | C22 | H14 | 61.7° | 60.0° |
| C20 | C21 | C22 | H15 | 177.5° | 180.0° |
| C21 | C20 | C19 | H25 | 58.2° | 60.0° |
| C21 | C20 | C19 | H26 | 179.8° | 180.0° |
| O13 | C12 | C8 | N14 | 179.0° | 179.9° |
| O13 | C12 | C8 | N9 | 121.1° | 20.1° |
| O13 | C12 | N14 | C15 | 0.0° | 0.0° |
| O13 | C12 | C8 | H6 | 120.5° | 140.0° |
| O13 | C12 | N14 | H21 | 180.0° | 180.0° |
| C23 | C18 | C19 | C20 | 66.8° | 60.0° |
| C23 | C18 | C19 | C17 | 118.2° | 120.0° |
| C23 | C18 | C19 | H24 | 120.8° | 120.0° |
| C23 | C18 | C17 | H24 | 120.2° | 119.9° |
| C23 | C18 | C17 | C16 | 76.7° | 65.0° |
| C23 | C18 | C17 | H8 | 42.1° | 175.0° |
| C23 | C18 | C17 | H9 | 164.5° | 55.0° |
| C18 | C23 | C22 | H14 | 56.1° | 60.0° |
| C18 | C23 | C22 | H15 | 176.9° | 180.0° |
| C23 | C18 | C19 | H25 | 52.4° | 60.0° |
| C23 | C18 | C19 | H26 | 174.0° | 180.0° |
| C18 | C23 | H27 | H28 | 120.7° | 120.0° |
| C12 | C8 | N9 | H6 | 118.0° | 120.0° |
| C12 | C8 | N9 | N10 | 171.7° | 175.0° |
| C8 | C12 | N14 | C15 | 179.0° | 179.9° |
| C12 | C8 | C7 | H4 | 75.6° | 65.0° |
| C12 | C8 | C7 | H5 | 164.6° | 55.0° |
| C8 | C12 | N14 | H21 | 1.0° | 0.1° |
| N9 | C8 | C12 | N14 | 58.0° | 160.0° |
| C8 | N9 | N10 | N11 | 43.3° | 145.6° |
| N9 | C8 | C7 | H4 | 44.1° | 55.0° |
| N9 | C8 | C7 | H5 | 75.8° | 175.0° |
| C12 | N14 | C15 | C16 | 58.9° | 85.0° |
| C12 | N14 | C15 | H21 | 180.0° | 180.0° |
| C12 | N14 | C15 | C24 | 176.6° | 155.0° |
| N14 | C12 | C8 | H6 | 60.5° | 40.1° |
| C12 | N14 | C15 | H7 | 63.7° | 35.0° |
| N10 | N9 | C8 | H6 | 70.3° | 55.0° |
| C20 | C19 | C18 | H25 | 119.2° | 120.0° |
| C20 | C19 | C18 | H26 | 119.2° | 120.0° |
| C20 | C19 | C18 | C17 | 175.1° | 180.0° |
| C19 | C20 | H10 | H11 | 119.4° | 120.1° |
| C19 | C20 | C21 | H12 | 61.2° | 180.0° |
| C19 | C20 | C21 | H13 | 178.9° | 60.0° |
| C20 | C19 | C18 | H24 | 54.0° | 60.0° |
| C20 | C19 | H25 | H26 | 122.4° | 120.0° |
| C19 | C18 | C17 | H24 | 121.5° | 120.0° |
| C19 | C18 | C17 | C16 | 165.0° | 175.0° |
| C19 | C18 | C17 | H8 | 76.2° | 55.0° |
| C19 | C18 | C17 | H9 | 46.1° | 65.0° |
| C18 | C19 | C20 | H10 | 178.8° | 180.0° |
| C18 | C19 | C20 | H11 | 59.2° | 60.0° |
| C18 | C19 | H25 | H26 | 122.5° | 120.0° |
| C19 | C18 | C23 | H27 | 169.5° | 180.0° |
| C19 | C18 | C23 | H28 | 49.0° | 60.0° |
| C18 | C17 | C16 | H8 | 118.9° | 120.0° |
| C18 | C17 | C16 | H9 | 118.8° | 120.0° |
| C18 | C17 | C16 | C15 | 173.2° | 180.0° |
| C18 | C17 | H8 | H9 | 123.3° | 120.0° |
| C18 | C17 | C16 | H22 | 67.6° | 60.0° |
| C18 | C17 | C16 | H23 | 54.0° | 60.0° |
| C17 | C18 | C19 | H25 | 65.8° | 60.0° |
| C17 | C18 | C19 | H26 | 55.9° | 60.0° |
| C17 | C18 | C23 | H27 | 50.6° | 60.0° |
| C17 | C18 | C23 | H28 | 69.8° | 60.0° |
| C17 | C16 | C15 | H22 | 119.2° | 120.0° |
| C17 | C16 | C15 | H23 | 119.2° | 120.0° |
| C17 | C16 | C15 | N14 | 169.4° | 65.0° |
| C17 | C16 | C15 | C24 | 75.4° | 175.0° |
| C17 | C16 | C15 | H7 | 46.6° | 54.9° |
| C16 | C17 | H8 | H9 | 123.3° | 120.0° |
| C17 | C16 | H22 | H23 | 122.4° | 120.0° |
| C16 | C17 | C18 | H24 | 43.5° | 55.0° |
| C16 | C15 | N14 | C24 | 117.7° | 120.0° |
| C16 | C15 | N14 | H7 | 122.6° | 120.0° |
| C16 | C15 | C24 | H7 | 122.2° | 120.0° |
| C16 | C15 | C24 | O25 | 53.4° | 120.0° |
| C16 | C15 | C24 | N26 | 129.4° | 60.0° |
| C15 | C16 | C17 | H8 | 54.3° | 60.0° |
| C15 | C16 | C17 | H9 | 68.0° | 60.0° |
| C16 | C15 | N14 | H21 | 121.2° | 95.0° |
| C15 | C16 | H22 | H23 | 122.3° | 120.0° |
| N14 | C15 | C24 | H7 | 120.2° | 120.0° |
| N14 | C15 | C24 | O25 | 64.2° | 0.0° |
| N14 | C15 | C24 | N26 | 113.0° | 180.0° |
| N14 | C15 | C16 | H22 | 71.3° | 55.0° |
| N14 | C15 | C16 | H23 | 50.2° | 175.0° |
| C15 | C24 | O25 | N26 | 177.0° | 180.0° |
| C15 | C24 | N26 | C27 | 177.5° | 180.0° |
| C24 | C15 | N14 | H21 | 3.4° | 25.0° |
| C24 | C15 | C16 | H22 | 43.8° | 65.0° |
| C24 | C15 | C16 | H23 | 165.4° | 55.0° |
| C15 | C24 | N26 | H29 | 2.6° | 0.0° |
| O25 | C24 | N26 | C27 | 0.3° | 0.0° |
| O25 | C24 | C15 | H7 | 175.5° | 120.0° |
| O25 | C24 | N26 | H29 | 179.7° | 180.0° |
| C24 | N26 | C27 | H29 | 180.0° | 179.9° |
| C24 | N26 | C27 | C28 | 123.4° | 85.0° |
| C24 | N26 | C27 | C35 | 116.6° | 155.0° |
| N26 | C24 | C15 | H7 | 7.2° | 60.0° |
| C24 | N26 | C27 | H30 | 4.0° | 35.1° |
| C30 | C31 | C32 | H32 | 180.0° | 180.0° |
| C31 | C30 | C29 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.2° | 0.1° |
| C31 | C30 | C29 | C28 | 180.0° | 180.0° |
| C31 | C30 | C29 | C34 | 0.4° | 0.3° |
| C30 | C31 | C32 | H33 | 179.8° | 179.9° |
| C32 | C31 | C30 | C29 | 0.1° | 0.0° |
| C31 | C32 | C33 | H33 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.1° | 0.2° |
| C32 | C31 | C30 | H31 | 179.9° | 180.0° |
| C31 | C32 | C33 | H34 | 179.8° | 180.0° |
| N26 | C27 | C28 | C35 | 123.9° | 120.0° |
| N26 | C27 | C28 | H30 | 119.7° | 120.0° |
| N26 | C27 | C35 | H30 | 121.0° | 119.9° |
| N26 | C27 | C28 | C29 | 65.3° | 65.1° |
| N26 | C27 | C35 | O36 | 5.0° | 0.0° |
| N26 | C27 | C35 | N37 | 174.3° | 180.0° |
| N26 | C27 | C28 | H16 | 54.4° | 55.0° |
| N26 | C27 | C28 | H17 | 175.1° | 175.0° |
| C30 | C29 | C28 | C27 | 30.5° | 89.7° |
| C30 | C29 | C28 | C34 | 179.6° | 179.8° |
| C30 | C29 | C34 | C33 | 0.4° | 0.5° |
| C30 | C29 | C28 | H16 | 89.1° | 150.3° |
| C30 | C29 | C28 | H17 | 150.2° | 30.2° |
| C29 | C30 | C31 | H32 | 179.9° | 180.0° |
| C30 | C29 | C34 | H35 | 179.6° | 179.7° |
| C32 | C33 | C34 | C29 | 0.1° | 0.4° |
| C32 | C33 | C34 | H34 | 180.0° | 179.9° |
| C33 | C32 | C31 | H32 | 179.8° | 180.0° |
| C32 | C33 | C34 | H35 | 179.9° | 179.8° |
| C28 | C27 | C35 | H30 | 116.6° | 120.1° |
| C27 | C28 | C29 | H16 | 119.7° | 120.0° |
| C27 | C28 | C29 | H17 | 119.6° | 120.0° |
| C27 | C28 | C29 | C34 | 149.1° | 90.0° |
| C28 | C27 | C35 | O36 | 127.5° | 120.0° |
| C28 | C27 | C35 | N37 | 51.9° | 60.0° |
| C27 | C28 | H16 | H17 | 121.0° | 120.0° |
| C28 | C27 | N26 | H29 | 56.6° | 94.9° |
| C35 | C27 | C28 | C29 | 170.8° | 175.0° |
| C27 | C35 | O36 | N37 | 179.3° | 180.0° |
| C27 | C35 | N37 | C38 | 179.9° | 175.0° |
| C35 | C27 | C28 | H16 | 69.5° | 65.0° |
| C35 | C27 | C28 | H17 | 51.2° | 55.0° |
| C35 | C27 | N26 | H29 | 63.4° | 25.1° |
| C27 | C35 | N37 | H36 | 0.1° | 5.0° |
| C28 | C29 | C34 | C33 | 179.9° | 179.7° |
| C29 | C28 | H16 | H17 | 121.1° | 120.0° |
| C29 | C28 | C27 | H30 | 54.5° | 55.0° |
| C28 | C29 | C30 | H31 | 0.0° | 0.1° |
| C28 | C29 | C34 | H35 | 0.0° | 0.0° |
| C29 | C34 | C33 | H35 | 180.0° | 179.8° |
| C34 | C29 | C28 | H16 | 91.2° | 30.0° |
| C34 | C29 | C28 | H17 | 29.5° | 150.0° |
| C34 | C29 | C30 | H31 | 179.6° | 179.7° |
| C29 | C34 | C33 | H34 | 179.9° | 179.7° |
| O36 | C35 | N37 | C38 | 0.8° | 4.9° |
| O36 | C35 | C27 | H30 | 116.0° | 120.0° |
| O36 | C35 | N37 | H36 | 179.2° | 175.0° |
| C34 | C33 | C32 | H33 | 179.8° | 179.8° |
| C35 | N37 | C38 | H36 | 180.0° | 180.0° |
| C35 | N37 | C38 | C39 | 103.3° | 88.3° |
| C35 | N37 | C38 | C43 | 140.6° | 151.7° |
| N37 | C35 | C27 | H30 | 64.7° | 60.1° |
| C35 | N37 | C38 | H37 | 18.3° | 31.6° |
| N37 | C38 | C39 | C40 | 43.7° | 174.2° |
| N37 | C38 | C39 | C43 | 120.3° | 120.0° |
| N37 | C38 | C39 | H37 | 122.1° | 120.0° |
| N37 | C38 | C43 | H37 | 122.9° | 120.0° |
| N37 | C38 | C43 | C45 | 87.4° | 55.6° |
| N37 | C38 | C43 | O44 | 36.5° | 64.5° |
| N37 | C38 | C39 | H38 | 163.8° | 54.2° |
| N37 | C38 | C39 | H39 | 76.4° | 65.8° |
| N37 | C38 | C43 | H47 | 154.0° | 175.6° |
| C41 | C40 | C42 | C39 | 118.3° | 120.0° |
| C41 | C40 | C42 | H40 | 121.4° | 120.0° |
| C41 | C40 | C39 | H40 | 121.8° | 120.0° |
| C41 | C40 | C39 | C38 | 100.0° | 174.5° |
| C41 | C40 | C39 | H38 | 20.1° | 65.6° |
| C41 | C40 | C39 | H39 | 139.9° | 54.5° |
| C41 | C40 | C42 | H41 | 180.0° | 64.3° |
| C41 | C40 | C42 | H42 | 60.0° | 175.8° |
| C41 | C40 | C42 | H43 | 60.0° | 55.8° |
| C40 | C41 | H44 | H45 | 120.0° | 120.0° |
| C40 | C41 | H44 | H46 | 120.0° | 120.0° |
| C40 | C41 | H45 | H46 | 120.0° | 120.0° |
| O47 | C46 | C45 | C48 | 14.0° | 65.0° |
| O47 | C46 | C45 | H53 | 119.1° | 120.0° |
| O47 | C46 | C45 | H54 | 119.1° | 120.0° |
| O47 | C46 | C45 | C43 | 102.2° | 175.0° |
| O47 | C46 | C45 | H49 | 135.3° | 55.0° |
| O47 | C46 | H53 | H54 | 122.6° | 120.0° |
| C48 | C45 | C43 | C38 | 10.5° | 174.2° |
| C48 | C45 | C46 | C43 | 116.2° | 120.0° |
| C48 | C45 | C46 | H49 | 121.2° | 120.0° |
| C48 | C45 | C43 | H49 | 122.2° | 120.0° |
| C48 | C45 | C43 | O44 | 134.4° | 54.3° |
| C48 | C45 | C43 | H47 | 108.4° | 65.8° |
| C45 | C48 | H50 | H51 | 120.0° | 120.0° |
| C45 | C48 | H50 | H52 | 120.0° | 120.0° |
| C45 | C48 | H51 | H52 | 120.0° | 120.0° |
| C48 | C45 | C46 | H53 | 133.2° | 175.0° |
| C48 | C45 | C46 | H54 | 105.0° | 54.9° |
| C42 | C40 | C39 | H40 | 120.2° | 120.0° |
| C42 | C40 | C39 | C38 | 142.0° | 65.6° |
| C42 | C40 | C39 | H38 | 97.9° | 54.4° |
| C42 | C40 | C39 | H39 | 21.9° | 174.4° |
| C40 | C42 | H41 | H42 | 120.0° | 120.0° |
| C40 | C42 | H41 | H43 | 120.0° | 120.0° |
| C40 | C42 | H42 | H43 | 120.0° | 120.0° |
| C42 | C40 | C41 | H44 | 180.0° | 60.0° |
| C42 | C40 | C41 | H45 | 60.0° | 180.0° |
| C42 | C40 | C41 | H46 | 60.0° | 60.0° |
| C40 | C39 | C38 | H38 | 120.1° | 120.0° |
| C40 | C39 | C38 | H39 | 120.1° | 120.0° |
| C40 | C39 | C38 | C43 | 164.0° | 65.8° |
| C40 | C39 | C38 | H37 | 78.4° | 54.2° |
| C40 | C39 | H38 | H39 | 119.7° | 120.0° |
| C39 | C40 | C42 | H41 | 61.7° | 175.7° |
| C39 | C40 | C42 | H42 | 58.4° | 55.8° |
| C39 | C40 | C42 | H43 | 178.4° | 64.2° |
| C39 | C40 | C41 | H44 | 63.2° | 60.0° |
| C39 | C40 | C41 | H45 | 176.8° | 60.0° |
| C39 | C40 | C41 | H46 | 56.8° | 180.0° |
| C39 | C38 | C43 | H37 | 117.7° | 120.0° |
| C39 | C38 | C43 | C45 | 153.2° | 175.5° |
| C39 | C38 | C43 | O44 | 82.9° | 55.5° |
| C39 | C38 | N37 | H36 | 76.7° | 91.6° |
| C38 | C39 | H38 | H39 | 119.8° | 120.1° |
| C38 | C39 | C40 | H40 | 21.8° | 54.5° |
| C39 | C38 | C43 | H47 | 34.6° | 64.5° |
| C38 | C43 | C45 | C46 | 104.3° | 65.8° |
| C38 | C43 | C45 | O44 | 123.9° | 120.0° |
| C38 | C43 | C45 | H47 | 118.9° | 120.0° |
| C38 | C43 | O44 | H47 | 116.6° | 119.9° |
| C43 | C38 | N37 | H36 | 39.4° | 28.4° |
| C43 | C38 | C39 | H38 | 75.9° | 174.2° |
| C43 | C38 | C39 | H39 | 43.9° | 54.2° |
| C38 | C43 | O44 | H48 | 180.0° | 60.0° |
| C38 | C43 | C45 | H49 | 132.7° | 54.2° |
| C46 | C45 | C43 | H49 | 123.0° | 120.0° |
| C46 | C45 | C43 | O44 | 19.6° | 174.2° |
| C46 | C45 | C43 | H47 | 136.9° | 54.2° |
| C46 | C45 | C48 | H50 | 180.0° | 65.0° |
| C46 | C45 | C48 | H51 | 60.0° | 175.0° |
| C46 | C45 | C48 | H52 | 60.0° | 55.0° |
| C45 | C46 | H53 | H54 | 122.6° | 120.1° |
| C45 | C46 | O47 | H55 | 180.0° | 180.0° |
| C45 | C43 | O44 | H47 | 116.1° | 120.1° |
| C45 | C43 | C38 | H37 | 35.5° | 64.5° |
| C45 | C43 | O44 | H48 | 52.7° | 60.0° |
| C43 | C45 | C48 | H50 | 63.5° | 55.0° |
| C43 | C45 | C48 | H51 | 176.6° | 65.0° |
| C43 | C45 | C48 | H52 | 56.6° | 175.0° |
| C43 | C45 | C46 | H53 | 17.0° | 55.1° |
| C43 | C45 | C46 | H54 | 138.8° | 65.0° |
| O44 | C43 | C38 | H37 | 159.4° | 175.5° |
| O44 | C43 | C45 | H49 | 103.4° | 65.8° |
| H1 | C4 | C5 | H2 | 0.1° | 0.3° |
| H1 | C4 | C3 | H19 | 0.1° | 0.1° |
| H2 | C5 | C6 | H3 | 0.6° | 0.1° |
| H4 | C7 | C8 | H6 | 163.3° | 175.0° |
| H5 | C7 | C8 | H6 | 43.5° | 65.0° |
| H7 | C15 | N14 | H21 | 116.3° | 145.0° |
| H7 | C15 | C16 | H22 | 165.8° | 175.0° |
| H7 | C15 | C16 | H23 | 72.6° | 65.1° |
| H8 | C17 | C16 | H22 | 173.5° | 180.0° |
| H8 | C17 | C16 | H23 | 64.9° | 60.0° |
| H8 | C17 | C18 | H24 | 162.3° | 65.0° |
| H9 | C17 | C16 | H22 | 51.2° | 60.0° |
| H9 | C17 | C16 | H23 | 172.8° | 180.0° |
| H9 | C17 | C18 | H24 | 75.4° | 174.9° |
| H10 | C20 | C21 | H12 | 59.0° | 60.0° |
| H10 | C20 | C21 | H13 | 61.0° | 60.0° |
| H10 | C20 | C19 | H25 | 62.0° | 60.0° |
| H10 | C20 | C19 | H26 | 59.6° | 60.0° |
| H11 | C20 | C21 | H12 | 178.6° | 59.9° |
| H11 | C20 | C21 | H13 | 58.7° | 179.9° |
| H11 | C20 | C19 | H25 | 178.4° | 180.0° |
| H11 | C20 | C19 | H26 | 60.0° | 60.0° |
| H12 | C21 | C22 | H14 | 178.3° | 59.9° |
| H12 | C21 | C22 | H15 | 57.5° | 60.1° |
| H13 | C21 | C22 | H14 | 58.4° | 180.0° |
| H13 | C21 | C22 | H15 | 62.4° | 60.0° |
| H14 | C22 | C23 | H27 | 63.7° | 60.0° |
| H14 | C22 | C23 | H28 | 175.8° | 179.9° |
| H15 | C22 | C23 | H27 | 57.1° | 60.0° |
| H15 | C22 | C23 | H28 | 63.4° | 59.9° |
| H16 | C28 | C27 | H30 | 174.1° | 175.0° |
| H17 | C28 | C27 | H30 | 65.2° | 65.0° |
| H18 | C2 | C3 | H19 | 0.5° | 0.0° |
| H24 | C18 | C19 | H25 | 173.2° | 180.0° |
| H24 | C18 | C19 | H26 | 65.1° | 60.0° |
| H24 | C18 | C23 | H27 | 69.4° | 60.0° |
| H24 | C18 | C23 | H28 | 170.1° | 179.9° |
| H29 | N26 | C27 | H30 | 176.1° | 145.0° |
| H31 | C30 | C31 | H32 | 0.1° | 0.1° |
| H32 | C31 | C32 | H33 | 0.2° | 0.0° |
| H33 | C32 | C33 | H34 | 0.2° | 0.0° |
| H34 | C33 | C34 | H35 | 0.1° | 0.1° |
| H36 | N37 | C38 | H37 | 161.7° | 148.4° |
| H37 | C38 | C39 | H38 | 41.7° | 65.7° |
| H37 | C38 | C39 | H39 | 161.5° | 174.2° |
| H37 | C38 | C43 | H47 | 83.1° | 55.6° |
| H38 | C39 | C40 | H40 | 141.9° | 174.4° |
| H39 | C39 | C40 | H40 | 98.3° | 65.6° |
| H40 | C40 | C42 | H41 | 58.6° | 55.7° |
| H40 | C40 | C42 | H42 | 178.6° | 64.2° |
| H40 | C40 | C42 | H43 | 61.4° | 175.7° |
| H40 | C40 | C41 | H44 | 58.6° | 180.0° |
| H40 | C40 | C41 | H45 | 61.4° | 60.0° |
| H40 | C40 | C41 | H46 | 178.6° | 59.9° |
| H41 | C42 | H42 | H43 | 120.0° | 120.0° |
| H44 | C41 | H45 | H46 | 120.0° | 120.0° |
| H47 | C43 | O44 | H48 | 63.4° | 179.9° |
| H47 | C43 | C45 | H49 | 13.8° | 174.2° |
| H49 | C45 | C48 | H50 | 58.5° | 175.0° |
| H49 | C45 | C48 | H51 | 61.5° | 55.0° |
| H49 | C45 | C48 | H52 | 178.5° | 65.0° |
| H49 | C45 | C46 | H53 | 105.6° | 65.0° |
| H49 | C45 | C46 | H54 | 16.2° | 175.0° |
| H50 | C48 | H51 | H52 | 120.0° | 119.9° |
| H53 | C46 | O47 | H55 | 60.9° | 60.0° |
| H54 | C46 | O47 | H55 | 60.9° | 60.0° |
